For BMRB entry 25155: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 118.644 4.322 RESID 2 (N): HA 5.175 5.175 5.223 -0.048 RESID 2 (N): C 175.200 175.200 173.328 1.872 RESID 2 (N): CA 52.920 52.920 52.381 0.539 RESID 2 (N): CB 40.000 40.000 41.571 -1.571 RESID 2 (N): H 9.392 9.392 8.132 1.260 RESID 3 (M): N 120.660 120.660 117.201 3.459 RESID 3 (M): HA 5.565 5.565 5.133 0.432 RESID 3 (M): C 174.200 174.200 175.342 -1.142 RESID 3 (M): CA 54.550 54.550 54.654 -0.104 RESID 3 (M): CB 34.100 34.100 36.194 -2.094 RESID 3 (M): H 8.745 8.745 8.966 -0.221 RESID 4 (G): N 115.792 115.792 109.970 5.822 RESID 4 (G): C 170.444 170.444 171.824 -1.380 RESID 4 (G): CA 42.887 42.887 43.098 -0.211 RESID 4 (G): H 8.989 8.989 9.052 -0.063 RESID 5 (L): N 131.175 131.175 125.043 6.132 RESID 5 (L): HA 6.322 6.322 5.351 0.971 RESID 5 (L): C 175.700 175.700 174.720 0.980 RESID 5 (L): CA 53.320 53.320 53.657 -0.337 RESID 5 (L): CB 44.700 44.700 43.824 0.876 RESID 5 (L): H 8.917 8.917 7.994 0.923 RESID 6 (F): N 125.990 125.990 125.239 0.751 RESID 6 (F): HA 5.738 5.738 5.726 0.012 RESID 6 (F): C 174.358 174.358 173.405 0.953 RESID 6 (F): CA 55.480 55.480 55.108 0.371 RESID 6 (F): CB 41.050 41.050 42.027 -0.977 RESID 6 (F): H 9.225 9.225 9.403 -0.178 RESID 7 (Y): N 118.040 118.040 117.889 0.151 RESID 7 (Y): HA 5.929 5.929 5.472 0.457 RESID 7 (Y): C 171.690 171.690 174.193 -2.503 RESID 7 (Y): CA 55.460 55.460 56.077 -0.617 RESID 7 (Y): CB 40.800 40.800 40.605 0.195 RESID 7 (Y): H 8.235 8.235 7.916 0.319 RESID 8 (G): N 106.640 106.640 107.258 -0.618 RESID 8 (G): C 171.682 171.682 175.086 -3.404 RESID 8 (G): CA 44.050 44.050 44.346 -0.296 RESID 8 (G): H 6.996 6.996 8.797 -1.801 RESID 9 (S): N 118.164 118.164 122.368 -4.204 RESID 9 (S): C 174.560 174.560 175.321 -0.761 RESID 9 (S): CA 57.140 57.140 61.014 -3.874 RESID 9 (S): H 9.680 9.680 8.751 0.929 RESID 17 (A): HA 3.630 3.630 3.770 -0.140 RESID 17 (A): C 177.740 177.740 178.627 -0.887 RESID 17 (A): CA 54.900 54.900 55.087 -0.186 RESID 17 (A): CB 17.790 17.790 18.131 -0.341 RESID 17 (A): H 8.055 8.055 7.949 0.106 RESID 18 (A): N 120.026 120.026 120.920 -0.894 RESID 18 (A): HA 3.713 3.713 3.900 -0.187 RESID 18 (A): C 179.040 179.040 179.736 -0.696 RESID 18 (A): CA 54.860 54.860 54.982 -0.122 RESID 18 (A): CB 18.200 18.200 17.954 0.246 RESID 18 (A): H 7.015 7.015 8.077 -1.062 RESID 19 (E): N 116.656 116.656 118.365 -1.709 RESID 19 (E): HA 3.580 3.580 3.933 -0.353 RESID 19 (E): C 178.487 178.487 179.402 -0.915 RESID 19 (E): CA 59.670 59.670 59.790 -0.120 RESID 19 (E): CB 29.400 29.400 29.429 -0.029 RESID 20 (K): N 120.100 120.100 119.458 0.642 RESID 20 (K): HA 4.346 4.346 4.109 0.237 RESID 20 (K): C 175.330 175.330 179.114 -3.784 RESID 20 (K): CA 57.100 57.100 59.114 -2.014 RESID 20 (K): CB 33.000 33.000 32.614 0.386 RESID 21 (I): HA 3.465 3.465 3.661 -0.196 RESID 21 (I): C 177.680 177.680 177.971 -0.291 RESID 21 (I): CA 65.640 65.640 65.798 -0.158 RESID 21 (I): CB 38.030 38.030 37.883 0.147 RESID 21 (I): H 8.220 8.220 8.669 -0.449 RESID 22 (R): N 119.433 119.433 119.657 -0.224 RESID 22 (R): HA 3.550 3.550 3.943 -0.393 RESID 22 (R): C 177.268 177.268 178.285 -1.017 RESID 22 (R): CA 59.760 59.760 59.638 0.122 RESID 22 (R): CB 28.900 28.900 29.809 -0.909 RESID 23 (D): N 118.945 118.945 119.735 -0.790 RESID 23 (D): HA 4.342 4.342 4.455 -0.113 RESID 23 (D): C 178.470 178.470 178.836 -0.366 RESID 23 (D): CA 57.450 57.450 57.240 0.210 RESID 23 (D): CB 40.370 40.370 40.892 -0.523 RESID 24 (I): N 121.200 121.200 119.273 1.927 RESID 24 (I): HA 3.734 3.734 3.828 -0.094 RESID 24 (I): C 178.297 178.297 177.918 0.379 RESID 24 (I): CA 64.500 64.500 64.707 -0.207 RESID 24 (I): CB 38.740 38.740 38.512 0.228 RESID 24 (I): H 8.160 8.160 8.090 0.070 RESID 25 (I): N 121.166 121.166 117.763 3.403 RESID 25 (I): HA 3.643 3.643 3.910 -0.267 RESID 25 (I): C 176.825 176.825 176.665 0.160 RESID 25 (I): CA 65.890 65.890 63.169 2.721 RESID 25 (I): CB 37.750 37.750 38.853 -1.103 RESID 25 (I): H 8.480 8.480 8.076 0.404 RESID 26 (G): N 109.050 109.050 104.853 4.197 RESID 26 (G): C 173.800 173.800 172.578 1.222 RESID 26 (G): CA 44.400 44.400 44.495 -0.095 RESID 26 (G): H 7.945 7.945 7.706 0.239 RESID 27 (P): HA 4.363 4.363 4.477 -0.114 RESID 27 (P): C 177.157 177.157 176.997 0.160 RESID 27 (P): CA 64.530 64.530 63.751 0.779 RESID 27 (P): CB 32.000 32.000 32.180 -0.180 RESID 28 (E): N 116.510 116.510 116.923 -0.413 RESID 28 (E): HA 4.260 4.260 4.229 0.031 RESID 28 (E): C 177.000 177.000 177.053 -0.053 RESID 28 (E): CA 57.680 57.680 58.009 -0.329 RESID 28 (E): CB 28.620 28.620 29.240 -0.620 RESID 29 (L): N 120.334 120.334 112.308 8.026 RESID 29 (L): HA 4.650 4.650 4.765 -0.115 RESID 29 (L): C 175.676 175.676 175.076 0.600 RESID 29 (L): CA 55.924 55.924 54.956 0.968 RESID 29 (L): CB 44.880 44.880 44.199 0.681 RESID 29 (L): H 7.924 7.924 7.580 0.344 RESID 30 (V): N 118.900 118.900 120.739 -1.839 RESID 30 (V): HA 4.639 4.639 5.007 -0.368 RESID 30 (V): C 174.368 174.368 175.801 -1.433 RESID 30 (V): CA 61.110 61.110 60.555 0.555 RESID 30 (V): CB 34.500 34.500 34.137 0.363 RESID 30 (V): H 7.486 7.486 7.557 -0.071 RESID 31 (T): N 124.000 124.000 120.458 3.542 RESID 31 (T): HA 4.331 4.331 4.729 -0.398 RESID 31 (T): C 172.670 172.670 172.919 -0.249 RESID 31 (T): CA 61.784 61.784 61.227 0.557 RESID 31 (T): CB 70.483 70.483 71.402 -0.919 RESID 31 (T): H 7.947 7.947 8.757 -0.810 RESID 32 (L): N 127.408 127.408 125.473 1.935 RESID 32 (L): HA 4.637 4.637 4.331 0.306 RESID 32 (L): C 176.425 176.425 176.488 -0.063 RESID 32 (L): CA 54.760 54.760 55.141 -0.381 RESID 32 (L): CB 43.809 43.809 42.735 1.074 RESID 32 (L): H 8.614 8.614 8.568 0.046 RESID 33 (H): N 120.230 120.230 122.870 -2.640 RESID 33 (H): HA 4.420 4.420 4.695 -0.275 RESID 33 (H): C 171.914 171.914 174.234 -2.320 RESID 33 (H): CA 55.300 55.300 54.425 0.875 RESID 33 (H): CB 32.050 32.050 30.968 1.082 RESID 33 (H): H 9.130 9.130 8.876 0.254 RESID 34 (N): N 123.987 123.987 120.764 3.223 RESID 34 (N): HA 3.600 3.600 3.766 -0.166 RESID 34 (N): C 177.930 177.930 175.512 2.418 RESID 34 (N): CA 51.730 51.730 53.275 -1.545 RESID 34 (N): CB 38.747 38.747 38.350 0.397 RESID 34 (N): H 8.759 8.759 8.335 0.424 RESID 35 (L): N 128.751 128.751 126.360 2.391 RESID 35 (L): HA 4.290 4.290 4.116 0.174 RESID 35 (L): C 177.363 177.363 178.223 -0.860 RESID 35 (L): CA 56.550 56.550 56.822 -0.272 RESID 35 (L): CB 42.762 42.762 41.829 0.933 RESID 35 (L): H 8.758 8.758 7.710 1.048 RESID 36 (K): N 120.870 120.870 117.126 3.744 RESID 36 (K): HA 3.933 3.933 4.039 -0.106 RESID 36 (K): C 176.540 176.540 177.635 -1.095 RESID 36 (K): CA 59.260 59.260 58.109 1.151 RESID 36 (K): CB 32.800 32.800 32.157 0.643 RESID 37 (D): N 115.288 115.288 117.168 -1.880 RESID 37 (D): HA 4.747 4.747 4.599 0.148 RESID 37 (D): C 175.500 175.500 176.169 -0.669 RESID 37 (D): CA 54.805 54.805 55.135 -0.329 RESID 37 (D): CB 44.650 44.650 42.359 2.291 RESID 38 (D): N 121.550 121.550 118.106 3.444 RESID 38 (D): HA 4.865 4.865 4.915 -0.050 RESID 38 (D): C 174.895 174.895 174.722 0.173 RESID 38 (D): CA 52.840 52.840 53.166 -0.326 RESID 38 (D): CB 42.240 42.240 44.273 -2.033 RESID 39 (S): N 115.170 115.170 117.396 -2.226 RESID 39 (S): HA 4.600 4.600 4.763 -0.163 RESID 39 (S): C 174.930 174.930 174.340 0.590 RESID 39 (S): CA 54.786 54.786 57.152 -2.366 RESID 39 (S): CB 64.840 64.840 63.283 1.557 RESID 39 (S): H 8.330 8.330 8.672 -0.342 RESID 40 (P): HA 4.000 4.000 4.466 -0.466 RESID 40 (P): C 176.620 176.620 178.017 -1.397 RESID 40 (P): CA 63.870 63.870 65.072 -1.202 RESID 40 (P): CB 31.360 31.360 31.791 -0.431 RESID 41 (K): N 120.913 120.913 117.799 3.114 RESID 41 (K): HA 3.896 3.896 4.167 -0.271 RESID 41 (K): C 179.580 179.580 178.576 1.004 RESID 41 (K): CA 58.000 58.000 58.181 -0.181 RESID 41 (K): CB 32.100 32.100 31.303 0.797 RESID 42 (L): N 118.206 118.206 120.923 -2.717 RESID 42 (L): HA 4.025 4.025 4.029 -0.004 RESID 42 (L): C 178.630 178.630 178.816 -0.186 RESID 42 (L): CA 57.030 57.030 57.266 -0.236 RESID 42 (L): CB 41.820 41.820 41.005 0.815 RESID 42 (L): H 7.598 7.598 7.588 0.010 RESID 43 (M): N 118.913 118.913 117.034 1.879 RESID 43 (M): HA 3.760 3.760 4.065 -0.305 RESID 43 (M): C 177.710 177.710 178.076 -0.366 RESID 43 (M): CA 59.864 59.864 58.487 1.377 RESID 43 (M): CB 32.680 32.680 31.803 0.877 RESID 43 (M): H 8.180 8.180 8.010 0.170 RESID 44 (E): N 110.906 110.906 118.093 -7.187 RESID 44 (E): HA 3.732 3.732 4.001 -0.269 RESID 44 (E): C 178.120 178.120 178.883 -0.763 RESID 44 (E): CA 59.450 59.450 58.972 0.478 RESID 44 (E): CB 29.800 29.800 29.395 0.404 RESID 45 (Q): N 115.770 115.770 117.912 -2.142 RESID 45 (Q): HA 4.190 4.190 3.968 0.222 RESID 45 (Q): C 175.480 175.480 176.455 -0.975 RESID 45 (Q): CA 56.100 56.100 57.258 -1.157 RESID 45 (Q): CB 28.490 28.490 28.796 -0.306 RESID 45 (Q): H 7.517 7.517 7.487 0.030 RESID 46 (Y): N 117.840 117.840 117.653 0.187 RESID 46 (Y): HA 4.660 4.660 4.481 0.179 RESID 46 (Y): C 175.480 175.480 176.555 -1.075 RESID 46 (Y): CA 58.827 58.827 58.283 0.544 RESID 46 (Y): CB 41.720 41.720 38.431 3.289 RESID 46 (Y): H 6.955 6.955 7.391 -0.436 RESID 47 (D): N 121.540 121.540 122.689 -1.149 RESID 47 (D): HA 4.696 4.696 4.508 0.188 RESID 47 (D): C 175.677 175.677 175.730 -0.053 RESID 47 (D): CA 56.812 56.812 57.060 -0.249 RESID 47 (D): CB 42.978 42.978 41.563 1.415 RESID 48 (V): N 118.666 118.666 116.318 2.348 RESID 48 (V): HA 5.057 5.057 4.931 0.126 RESID 48 (V): C 174.180 174.180 174.162 0.018 RESID 48 (V): CA 60.000 60.000 60.760 -0.760 RESID 48 (V): CB 36.200 36.200 34.291 1.909 RESID 48 (V): H 7.631 7.631 7.939 -0.308 RESID 49 (L): N 128.300 128.300 127.987 0.313 RESID 49 (L): HA 5.600 5.600 5.066 0.534 RESID 49 (L): C 174.810 174.810 175.127 -0.317 RESID 49 (L): CA 52.230 52.230 53.890 -1.660 RESID 49 (L): CB 45.400 45.400 45.170 0.230 RESID 49 (L): H 9.469 9.469 8.893 0.576 RESID 50 (I): N 124.400 124.400 127.595 -3.195 RESID 50 (I): HA 5.650 5.650 4.717 0.933 RESID 50 (I): C 175.286 175.286 174.382 0.904 RESID 50 (I): CA 59.900 59.900 61.422 -1.522 RESID 50 (I): CB 40.200 40.200 39.556 0.644 RESID 50 (I): H 9.213 9.213 9.223 -0.010 RESID 51 (L): N 127.410 127.410 129.195 -1.785 RESID 51 (L): HA 6.070 6.070 4.764 1.306 RESID 51 (L): C 174.540 174.540 174.533 0.007 RESID 51 (L): CA 52.950 52.950 52.526 0.424 RESID 51 (L): CB 43.190 43.190 45.210 -2.020 RESID 51 (L): H 9.256 9.256 9.046 0.210 RESID 52 (G): N 108.290 108.290 113.375 -5.085 RESID 52 (G): C 174.330 174.330 171.153 3.177 RESID 52 (G): CA 44.040 44.040 43.293 0.747 RESID 52 (G): H 8.949 8.949 8.456 0.493 RESID 53 (I): N 124.912 124.912 122.456 2.456 RESID 53 (I): HA 4.175 4.175 4.357 -0.182 RESID 53 (I): C 174.470 174.470 172.624 1.846 RESID 53 (I): CA 55.850 55.850 57.718 -1.868 RESID 53 (I): CB 42.800 42.800 41.977 0.823 RESID 53 (I): H 8.612 8.612 7.923 0.689 RESID 54 (P): HA 4.812 4.812 4.663 0.149 RESID 54 (P): C 174.565 174.565 175.951 -1.386 RESID 54 (P): CA 61.850 61.850 62.439 -0.589 RESID 54 (P): CB 32.400 32.400 32.173 0.227 RESID 55 (T): N 116.040 116.040 118.797 -2.757 RESID 55 (T): HA 4.522 4.522 4.288 0.234 RESID 55 (T): C 173.990 173.990 174.448 -0.458 RESID 55 (T): CA 62.845 62.845 61.937 0.908 RESID 55 (T): CB 70.795 70.795 69.823 0.972 RESID 55 (T): H 7.663 7.663 8.561 -0.898 RESID 56 (W): N 130.540 130.540 128.282 2.258 RESID 56 (W): CA 54.800 54.800 58.006 -3.206 RESID 56 (W): H 9.075 9.075 8.719 0.356 RESID 58 (F): HA 4.540 4.540 4.433 0.107 RESID 58 (F): C 177.070 177.070 174.598 2.472 RESID 58 (F): CA 55.460 55.460 59.068 -3.608 RESID 58 (F): CB 41.200 41.200 40.130 1.070 RESID 59 (G): N 109.796 109.796 104.450 5.346 RESID 59 (G): CA 45.763 45.763 43.310 2.453 RESID 59 (G): H 8.392 8.392 7.011 1.381 RESID 60 (E): C 175.660 175.660 176.402 -0.742 RESID 61 (I): N 122.380 122.380 121.884 0.496 RESID 61 (I): HA 4.440 4.440 3.396 1.044 RESID 61 (I): CA 62.100 62.100 61.312 0.787 RESID 61 (I): CB 38.750 38.750 36.389 2.361 RESID 61 (I): H 8.436 8.436 8.221 0.215 RESID 62 (Q): CB 30.570 30.570 29.153 1.417 RESID 63 (E): HA 4.030 4.030 3.965 0.065 RESID 63 (E): C 177.134 177.134 178.190 -1.056 RESID 63 (E): CA 60.520 60.520 59.657 0.863 RESID 63 (E): CB 29.650 29.650 29.605 0.045 RESID 64 (D): N 119.630 119.630 118.851 0.779 RESID 64 (D): HA 4.592 4.592 4.427 0.165 RESID 64 (D): C 178.680 178.680 177.732 0.948 RESID 64 (D): CA 57.823 57.823 56.955 0.868 RESID 64 (D): CB 41.100 41.100 40.556 0.544 RESID 65 (W): N 120.535 120.535 121.916 -1.381 RESID 65 (W): HA 4.325 4.325 4.534 -0.209 RESID 65 (W): C 178.684 178.684 177.476 1.208 RESID 65 (W): CA 60.500 60.500 61.175 -0.675 RESID 65 (W): CB 30.100 30.100 30.553 -0.453 RESID 65 (W): H 7.416 7.416 7.986 -0.570 RESID 66 (E): N 120.760 120.760 120.847 -0.087 RESID 66 (E): HA 3.820 3.820 4.237 -0.417 RESID 66 (E): C 178.860 178.860 178.877 -0.017 RESID 66 (E): CA 60.100 60.100 59.821 0.279 RESID 66 (E): CB 29.010 29.010 29.550 -0.540 RESID 67 (A): N 118.972 118.972 121.389 -2.417 RESID 67 (A): HA 4.247 4.247 4.207 0.040 RESID 67 (A): C 179.610 179.610 178.922 0.688 RESID 67 (A): CA 54.600 54.600 54.803 -0.203 RESID 67 (A): CB 18.788 18.788 18.886 -0.098 RESID 67 (A): H 7.690 7.690 8.495 -0.805 RESID 68 (V): N 107.530 107.530 110.158 -2.628 RESID 68 (V): HA 4.710 4.710 4.274 0.436 RESID 68 (V): C 176.800 176.800 177.097 -0.297 RESID 68 (V): CA 60.060 60.060 62.174 -2.114 RESID 68 (V): CB 32.600 32.600 32.810 -0.210 RESID 68 (V): H 7.240 7.240 7.515 -0.275 RESID 69 (W): N 126.960 126.960 125.604 1.356 RESID 69 (W): HA 4.182 4.182 3.987 0.195 RESID 69 (W): C 178.640 178.640 176.764 1.876 RESID 69 (W): CA 61.300 61.300 62.182 -0.882 RESID 69 (W): CB 31.570 31.570 29.297 2.273 RESID 69 (W): H 7.810 7.810 8.369 -0.559 RESID 70 (D): N 114.644 114.644 116.581 -1.937 RESID 70 (D): HA 4.519 4.519 4.201 0.318 RESID 70 (D): C 178.685 178.685 178.106 0.579 RESID 70 (D): CA 56.000 56.000 56.437 -0.437 RESID 70 (D): CB 39.810 39.810 40.994 -1.184 RESID 71 (Q): N 120.100 120.100 116.955 3.145 RESID 71 (Q): HA 4.190 4.190 4.237 -0.047 RESID 71 (Q): C 178.870 178.870 178.218 0.652 RESID 71 (Q): CA 57.617 57.617 57.049 0.568 RESID 71 (Q): CB 28.820 28.820 29.530 -0.710 RESID 71 (Q): H 7.980 7.980 7.923 0.057 RESID 72 (L): N 117.535 117.535 120.131 -2.596 RESID 72 (L): HA 3.797 3.797 3.948 -0.151 RESID 72 (L): C 178.308 178.308 178.044 0.264 RESID 72 (L): CA 57.340 57.340 57.051 0.289 RESID 72 (L): CB 41.700 41.700 41.531 0.169 RESID 72 (L): H 7.435 7.435 7.688 -0.253 RESID 73 (D): N 115.534 115.534 117.459 -1.925 RESID 73 (D): HA 4.150 4.150 4.424 -0.274 RESID 73 (D): C 177.553 177.553 176.894 0.659 RESID 73 (D): CA 57.350 57.350 55.899 1.451 RESID 73 (D): CB 40.040 40.040 41.624 -1.584 RESID 74 (D): N 117.300 117.300 120.304 -3.004 RESID 74 (D): HA 4.706 4.706 4.471 0.235 RESID 74 (D): C 176.424 176.424 177.166 -0.742 RESID 74 (D): CA 54.170 54.170 55.562 -1.393 RESID 74 (D): CB 41.820 41.820 41.312 0.508 RESID 75 (L): N 118.500 118.500 119.570 -1.070 RESID 75 (L): HA 4.295 4.295 4.129 0.166 RESID 75 (L): C 176.800 176.800 177.222 -0.422 RESID 75 (L): CA 54.400 54.400 55.293 -0.893 RESID 75 (L): CB 43.280 43.280 41.799 1.481 RESID 75 (L): H 6.966 6.966 7.317 -0.351 RESID 76 (N): N 123.040 123.040 120.643 2.397 RESID 76 (N): HA 4.862 4.862 4.459 0.403 RESID 76 (N): C 174.927 174.927 176.270 -1.343 RESID 76 (N): CA 51.881 51.881 55.487 -3.606 RESID 76 (N): CB 37.510 37.510 39.481 -1.971 RESID 76 (N): H 9.882 9.882 9.223 0.659 RESID 77 (L): N 123.614 123.614 113.994 9.620 RESID 77 (L): HA 4.370 4.370 3.939 0.431 RESID 77 (L): C 175.110 175.110 175.665 -0.555 RESID 77 (L): CA 52.200 52.200 55.645 -3.445 RESID 77 (L): CB 42.786 42.786 39.866 2.920 RESID 77 (L): H 8.700 8.700 8.321 0.379 RESID 78 (E): N 120.822 120.822 120.064 0.758 RESID 78 (E): HA 3.900 3.900 4.279 -0.379 RESID 78 (E): C 178.670 178.670 177.871 0.799 RESID 78 (E): CA 58.700 58.700 57.744 0.956 RESID 78 (E): CB 29.467 29.467 29.659 -0.192 RESID 79 (G): N 113.160 113.160 113.549 -0.389 RESID 79 (G): C 174.523 174.523 174.077 0.446 RESID 79 (G): CA 45.420 45.420 45.630 -0.211 RESID 79 (G): H 8.450 8.450 8.491 -0.041 RESID 80 (K): N 120.283 120.283 119.771 0.512 RESID 80 (K): HA 4.358 4.358 4.358 0.000 RESID 80 (K): C 175.304 175.304 176.034 -0.730 RESID 80 (K): CA 56.890 56.890 56.101 0.789 RESID 80 (K): CB 33.120 33.120 33.747 -0.627 RESID 81 (I): N 122.288 122.288 121.010 1.278 RESID 81 (I): HA 4.806 4.806 4.247 0.559 RESID 81 (I): C 174.750 174.750 175.469 -0.719 RESID 81 (I): CA 59.820 59.820 61.458 -1.638 RESID 81 (I): CB 38.850 38.850 38.356 0.493 RESID 81 (I): H 7.405 7.405 8.107 -0.702 RESID 82 (V): N 127.793 127.793 125.186 2.607 RESID 82 (V): HA 5.280 5.280 5.070 0.210 RESID 82 (V): C 172.680 172.680 174.105 -1.425 RESID 82 (V): CA 60.100 60.100 60.157 -0.057 RESID 82 (V): CB 35.280 35.280 36.542 -1.262 RESID 82 (V): H 8.800 8.800 9.028 -0.228 RESID 83 (A): N 130.911 130.911 128.235 2.676 RESID 83 (A): HA 5.389 5.389 5.490 -0.101 RESID 83 (A): C 175.870 175.870 176.153 -0.283 RESID 83 (A): CA 50.000 50.000 49.563 0.437 RESID 83 (A): CB 23.722 23.722 22.331 1.391 RESID 83 (A): H 9.252 9.252 8.604 0.648 RESID 84 (L): N 124.269 124.269 122.331 1.938 RESID 84 (L): HA 5.508 5.508 5.560 -0.052 RESID 84 (L): C 175.490 175.490 176.121 -0.631 RESID 84 (L): CA 53.670 53.670 53.477 0.193 RESID 84 (L): CB 45.000 45.000 44.859 0.141 RESID 84 (L): H 10.378 10.378 9.037 1.341 RESID 85 (Y): N 115.826 115.826 117.809 -1.983 RESID 85 (Y): HA 4.950 4.950 5.223 -0.273 RESID 85 (Y): C 172.661 172.661 173.546 -0.885 RESID 85 (Y): CA 55.853 55.853 55.725 0.128 RESID 85 (Y): CB 43.200 43.200 41.213 1.987 RESID 85 (Y): H 9.200 9.200 8.724 0.476 RESID 86 (G): N 106.802 106.802 105.230 1.572 RESID 86 (G): C 170.348 170.348 170.941 -0.593 RESID 86 (G): CA 44.687 44.687 44.100 0.587 RESID 86 (G): H 8.752 8.752 8.570 0.182 RESID 87 (L): N 120.860 120.860 120.340 0.520 RESID 87 (L): HA 5.476 5.476 5.180 0.296 RESID 87 (L): C 177.720 177.720 174.968 2.752 RESID 87 (L): CA 52.630 52.630 52.643 -0.013 RESID 87 (L): CB 45.900 45.900 45.333 0.567 RESID 87 (L): H 6.320 6.320 7.679 -1.359 RESID 88 (G): N 109.910 109.910 109.076 0.834 RESID 88 (G): C 171.386 171.386 171.354 0.032 RESID 88 (G): CA 45.710 45.710 45.809 -0.099 RESID 88 (G): H 8.320 8.320 8.252 0.068 RESID 89 (D): N 121.580 121.580 118.747 2.833 RESID 89 (D): HA 5.190 5.190 5.113 0.077 RESID 89 (D): C 176.608 176.608 175.960 0.648 RESID 89 (D): CA 52.200 52.200 53.423 -1.223 RESID 89 (D): CB 41.900 41.900 42.991 -1.091 RESID 90 (Q): N 123.900 123.900 124.554 -0.654 RESID 90 (Q): HA 3.645 3.645 4.131 -0.486 RESID 90 (Q): C 173.523 173.523 175.674 -2.151 RESID 90 (Q): CA 58.706 58.706 57.708 0.998 RESID 90 (Q): CB 28.800 28.800 28.285 0.515 RESID 90 (Q): H 8.726 8.726 8.696 0.030 RESID 91 (L): N 117.080 117.080 119.272 -2.192 RESID 91 (L): HA 4.470 4.470 4.123 0.347 RESID 91 (L): C 179.840 179.840 178.461 1.379 RESID 91 (L): CA 55.800 55.800 56.393 -0.593 RESID 91 (L): CB 41.640 41.640 42.023 -0.383 RESID 91 (L): H 7.092 7.092 8.401 -1.309 RESID 92 (G): N 110.460 110.460 104.731 5.729 RESID 92 (G): C 174.824 174.824 174.856 -0.032 RESID 92 (G): CA 46.390 46.390 45.761 0.629 RESID 92 (G): H 9.243 9.243 8.630 0.613 RESID 93 (Y): N 118.140 118.140 120.514 -2.374 RESID 93 (Y): HA 5.173 5.173 4.786 0.387 RESID 93 (Y): C 177.805 177.805 176.509 1.296 RESID 93 (Y): CA 57.430 57.430 59.544 -2.114 RESID 93 (Y): CB 39.300 39.300 39.330 -0.030 RESID 93 (Y): H 7.252 7.252 7.923 -0.671 RESID 94 (G): N 112.455 112.455 105.913 6.542 RESID 94 (G): C 177.740 177.740 174.509 3.231 RESID 94 (G): CA 49.880 49.880 44.672 5.207 RESID 94 (G): H 8.154 8.154 8.264 -0.110 RESID 95 (E): N 123.040 123.040 120.355 2.685 RESID 95 (E): HA 4.000 4.000 3.754 0.246 RESID 95 (E): C 175.145 175.145 177.360 -2.215 RESID 95 (E): CA 57.950 57.950 59.128 -1.178 RESID 95 (E): CB 27.400 27.400 28.364 -0.964 RESID 96 (W): N 118.000 118.000 119.130 -1.130 RESID 96 (W): HA 5.213 5.213 4.753 0.460 RESID 96 (W): C 176.616 176.616 176.082 0.534 RESID 96 (W): CA 57.120 57.120 56.571 0.549 RESID 96 (W): CB 29.970 29.970 28.160 1.810 RESID 96 (W): H 7.785 7.785 7.677 0.108 RESID 97 (F): N 123.268 123.268 121.476 1.792 RESID 97 (F): HA 4.660 4.660 4.410 0.250 RESID 97 (F): CA 58.742 58.742 58.468 0.274 RESID 97 (F): CB 40.835 40.835 40.194 0.641 RESID 97 (F): H 7.054 7.054 7.751 -0.697 RESID 98 (L): HA 3.440 3.440 3.479 -0.039 RESID 98 (L): C 176.613 176.613 176.810 -0.197 RESID 98 (L): CA 56.000 56.000 55.003 0.997 RESID 98 (L): CB 38.600 38.600 39.189 -0.589 RESID 98 (L): H 8.584 8.584 8.174 0.410 RESID 99 (D): N 123.268 123.268 120.092 3.176 RESID 99 (D): HA 3.965 3.965 4.343 -0.378 RESID 99 (D): C 178.876 178.876 176.983 1.893 RESID 99 (D): CA 59.260 59.260 57.352 1.908 RESID 99 (D): CB 40.350 40.350 41.191 -0.841 RESID 100 (A): N 119.124 119.124 121.795 -2.671 RESID 100 (A): HA 3.822 3.822 4.039 -0.217 RESID 100 (A): C 178.490 178.490 179.300 -0.810 RESID 100 (A): CA 55.100 55.100 54.802 0.298 RESID 100 (A): CB 19.700 19.700 18.004 1.696 RESID 100 (A): H 8.400 8.400 7.736 0.664 RESID 101 (L): N 118.687 118.687 120.338 -1.651 RESID 101 (L): HA 3.674 3.674 3.949 -0.275 RESID 101 (L): C 179.050 179.050 178.703 0.347 RESID 101 (L): CA 57.800 57.800 57.181 0.619 RESID 101 (L): CB 42.650 42.650 41.612 1.038 RESID 101 (L): H 6.518 6.518 7.206 -0.688 RESID 102 (G): N 104.410 104.410 106.529 -2.119 RESID 102 (G): C 176.056 176.056 176.077 -0.021 RESID 102 (G): CA 47.750 47.750 47.357 0.393 RESID 102 (G): H 7.712 7.712 8.234 -0.522 RESID 103 (M): N 120.550 120.550 121.717 -1.167 RESID 103 (M): HA 4.256 4.256 4.404 -0.148 RESID 103 (M): C 179.650 179.650 178.411 1.239 RESID 103 (M): CA 59.450 59.450 59.603 -0.153 RESID 103 (M): CB 32.300 32.300 32.858 -0.558 RESID 103 (M): H 8.485 8.485 8.293 0.192 RESID 104 (L): N 123.480 123.480 120.459 3.021 RESID 104 (L): HA 4.061 4.061 4.319 -0.258 RESID 104 (L): C 177.750 177.750 179.129 -1.379 RESID 104 (L): CA 58.100 58.100 58.026 0.074 RESID 104 (L): CB 41.450 41.450 41.358 0.092 RESID 104 (L): H 8.392 8.392 8.187 0.205 RESID 105 (H): N 119.570 119.570 120.668 -1.098 RESID 105 (H): HA 3.852 3.852 4.182 -0.330 RESID 105 (H): C 177.550 177.550 176.814 0.736 RESID 105 (H): CA 61.000 61.000 60.091 0.909 RESID 105 (H): CB 28.820 28.820 29.577 -0.757 RESID 105 (H): H 8.247 8.247 8.818 -0.571 RESID 106 (D): N 119.780 119.780 119.553 0.227 RESID 106 (D): HA 4.333 4.333 3.951 0.382 RESID 106 (D): C 179.410 179.410 178.521 0.889 RESID 106 (D): CA 57.800 57.800 56.988 0.812 RESID 106 (D): CB 40.600 40.600 41.037 -0.437 RESID 107 (K): N 121.660 121.660 118.786 2.874 RESID 107 (K): HA 4.100 4.100 4.066 0.034 RESID 107 (K): C 178.316 178.316 178.655 -0.339 RESID 107 (K): CA 58.750 58.750 59.053 -0.303 RESID 107 (K): CB 31.850 31.850 32.606 -0.756 RESID 108 (L): N 116.050 116.050 118.260 -2.210 RESID 108 (L): HA 4.010 4.010 4.378 -0.368 RESID 108 (L): C 179.050 179.050 178.262 0.788 RESID 108 (L): CA 56.240 56.240 56.347 -0.107 RESID 108 (L): CB 41.800 41.800 42.393 -0.593 RESID 108 (L): H 8.072 8.072 7.769 0.303 RESID 109 (S): N 116.280 116.280 114.952 1.328 RESID 109 (S): HA 4.300 4.300 4.395 -0.095 RESID 109 (S): C 175.848 175.848 176.049 -0.201 RESID 109 (S): CA 62.410 62.410 62.032 0.378 RESID 109 (S): CB 62.850 62.850 63.138 -0.288 RESID 109 (S): H 8.366 8.366 8.291 0.075 RESID 110 (T): N 110.416 110.416 110.083 0.333 RESID 110 (T): HA 4.614 4.614 4.382 0.232 RESID 110 (T): C 175.675 175.675 175.780 -0.105 RESID 110 (T): CA 62.030 62.030 63.787 -1.757 RESID 110 (T): CB 68.810 68.810 68.921 -0.111 RESID 110 (T): H 7.185 7.185 7.887 -0.702 RESID 111 (K): N 120.090 120.090 120.602 -0.512 RESID 111 (K): HA 4.513 4.513 4.385 0.128 RESID 111 (K): C 176.814 176.814 176.660 0.154 RESID 111 (K): CA 55.730 55.730 55.737 -0.007 RESID 111 (K): CB 30.930 30.930 32.442 -1.512 RESID 112 (G): N 107.540 107.540 107.486 0.054 RESID 112 (G): C 176.223 176.223 174.466 1.757 RESID 112 (G): CA 46.926 46.926 45.228 1.698 RESID 112 (G): H 8.315 8.315 7.530 0.785 RESID 113 (V): N 113.536 113.536 116.245 -2.709 RESID 113 (V): HA 4.494 4.494 4.511 -0.017 RESID 113 (V): C 174.560 174.560 175.026 -0.466 RESID 113 (V): CA 59.550 59.550 60.882 -1.332 RESID 113 (V): CB 32.800 32.800 32.073 0.727 RESID 113 (V): H 6.835 6.835 7.077 -0.241 RESID 114 (K): N 122.920 122.920 121.088 1.832 RESID 114 (K): HA 4.494 4.494 4.353 0.141 RESID 114 (K): C 174.925 174.925 174.988 -0.063 RESID 114 (K): CA 54.280 54.280 54.291 -0.011 RESID 114 (K): CB 33.630 33.630 33.477 0.153 RESID 115 (F): N 123.140 123.140 124.950 -1.810 RESID 115 (F): HA 5.700 5.700 5.152 0.548 RESID 115 (F): C 177.580 177.580 175.784 1.796 RESID 115 (F): CA 58.677 58.677 57.139 1.538 RESID 115 (F): CB 41.120 41.120 39.667 1.453 RESID 115 (F): H 8.506 8.506 8.511 -0.005 RESID 116 (V): N 115.737 115.737 117.017 -1.280 RESID 116 (V): HA 4.478 4.478 4.223 0.255 RESID 116 (V): C 175.300 175.300 176.055 -0.755 RESID 116 (V): CA 58.877 58.877 59.654 -0.777 RESID 116 (V): CB 34.120 34.120 33.246 0.874 RESID 116 (V): H 8.860 8.860 8.700 0.160 RESID 117 (G): N 108.137 108.137 110.616 -2.479 RESID 117 (G): C 176.110 176.110 174.189 1.921 RESID 117 (G): CA 47.500 47.500 45.012 2.488 RESID 117 (G): H 9.838 9.838 9.304 0.534 RESID 118 (Y): N 120.380 120.380 119.815 0.565 RESID 118 (Y): HA 4.970 4.970 4.511 0.459 RESID 118 (Y): C 177.630 177.630 174.992 2.638 RESID 118 (Y): CA 55.800 55.800 59.883 -4.083 RESID 118 (Y): CB 35.970 35.970 37.661 -1.691 RESID 118 (Y): H 8.652 8.652 7.940 0.712 RESID 119 (W): N 126.040 126.040 118.057 7.983 RESID 119 (W): HA 6.021 6.021 5.144 0.877 RESID 119 (W): C 173.000 173.000 173.862 -0.862 RESID 119 (W): CA 53.820 53.820 56.071 -2.251 RESID 119 (W): CB 36.050 36.050 33.283 2.767 RESID 119 (W): H 8.070 8.070 8.361 -0.291 RESID 120 (P): HA 4.784 4.784 4.526 0.258 RESID 120 (P): C 176.870 176.870 176.829 0.041 RESID 120 (P): CA 63.780 63.780 63.319 0.461 RESID 120 (P): CB 31.990 31.990 31.899 0.091 RESID 121 (T): N 109.310 109.310 115.398 -6.088 RESID 121 (T): HA 4.073 4.073 3.981 0.092 RESID 121 (T): C 176.324 176.324 174.878 1.446 RESID 121 (T): CA 61.250 61.250 63.419 -2.169 RESID 121 (T): CB 69.730 69.730 68.994 0.736 RESID 121 (T): H 7.370 7.370 8.325 -0.955 RESID 122 (E): N 123.937 123.937 122.140 1.797 RESID 122 (E): HA 4.224 4.224 4.100 0.124 RESID 122 (E): C 177.737 177.737 177.706 0.031 RESID 122 (E): CA 58.200 58.200 58.252 -0.052 RESID 122 (E): CB 29.800 29.800 29.277 0.523 RESID 123 (G): N 114.563 114.563 111.897 2.666 RESID 123 (G): C 173.783 173.783 174.116 -0.333 RESID 123 (G): CA 45.380 45.380 45.059 0.320 RESID 123 (G): H 9.144 9.144 8.917 0.227 RESID 124 (Y): N 118.800 118.800 121.320 -2.520 RESID 124 (Y): HA 5.218 5.218 4.700 0.518 RESID 124 (Y): C 175.673 175.673 175.182 0.491 RESID 124 (Y): CA 56.950 56.950 57.761 -0.811 RESID 124 (Y): CB 41.100 41.100 40.679 0.421 RESID 124 (Y): H 7.895 7.895 8.090 -0.195 RESID 125 (E): N 124.790 124.790 121.887 2.903 RESID 125 (E): HA 4.685 4.685 4.648 0.037 RESID 125 (E): C 172.877 172.877 175.277 -2.400 RESID 125 (E): CA 55.700 55.700 55.580 0.120 RESID 125 (E): CB 31.340 31.340 31.147 0.193 RESID 126 (F): N 118.670 118.670 119.865 -1.195 RESID 126 (F): HA 4.841 4.841 4.890 -0.049 RESID 126 (F): C 173.800 173.800 174.421 -0.621 RESID 126 (F): CA 56.950 56.950 57.904 -0.954 RESID 126 (F): CB 40.300 40.300 39.839 0.461 RESID 126 (F): H 7.645 7.645 7.653 -0.008 RESID 127 (T): N 107.038 107.038 113.814 -6.776 RESID 127 (T): HA 4.370 4.370 4.510 -0.140 RESID 127 (T): C 175.100 175.100 173.435 1.665 RESID 127 (T): CA 61.080 61.080 61.786 -0.706 RESID 127 (T): CB 70.500 70.500 69.128 1.372 RESID 127 (T): H 7.306 7.306 8.635 -1.329 RESID 128 (S): N 118.150 118.150 117.691 0.459 RESID 128 (S): HA 4.650 4.650 4.753 -0.103 RESID 128 (S): C 175.760 175.760 173.697 2.063 RESID 128 (S): CA 55.813 55.813 56.871 -1.058 RESID 128 (S): CB 65.300 65.300 64.267 1.033 RESID 128 (S): H 7.354 7.354 7.836 -0.482 RESID 129 (P): HA 4.764 4.764 4.510 0.254 RESID 129 (P): C 178.860 178.860 178.486 0.374 RESID 129 (P): CA 62.728 62.728 64.353 -1.625 RESID 129 (P): CB 32.400 32.400 32.428 -0.028 RESID 130 (K): N 122.158 122.158 119.615 2.543 RESID 130 (K): HA 4.210 4.210 4.217 -0.007 RESID 130 (K): C 176.890 176.890 175.453 1.437 RESID 130 (K): CA 61.375 61.375 60.713 0.662 RESID 130 (K): CB 30.350 30.350 31.146 -0.796 RESID 131 (P): HA 4.533 4.533 4.486 0.047 RESID 131 (P): C 173.810 173.810 175.801 -1.991 RESID 131 (P): CA 64.510 64.510 63.122 1.388 RESID 131 (P): CB 31.745 31.745 31.383 0.362 RESID 132 (V): N 114.480 114.480 114.228 0.252 RESID 132 (V): HA 5.158 5.158 5.019 0.139 RESID 132 (V): C 175.137 175.137 173.783 1.354 RESID 132 (V): CA 59.800 59.800 59.424 0.376 RESID 132 (V): CB 34.780 34.780 35.669 -0.889 RESID 132 (V): H 6.716 6.716 7.577 -0.861 RESID 133 (I): N 120.670 120.670 112.872 7.798 RESID 133 (I): HA 4.392 4.392 4.540 -0.148 RESID 133 (I): C 175.485 175.485 174.985 0.500 RESID 133 (I): CA 60.000 60.000 59.158 0.842 RESID 133 (I): CB 42.020 42.020 41.232 0.788 RESID 133 (I): H 8.740 8.740 8.410 0.330 RESID 134 (A): N 122.454 122.454 121.001 1.453 RESID 134 (A): HA 3.953 3.953 3.979 -0.026 RESID 134 (A): C 178.387 178.387 177.204 1.183 RESID 134 (A): CA 53.050 53.050 53.197 -0.146 RESID 134 (A): CB 16.982 16.982 17.180 -0.198 RESID 134 (A): H 8.490 8.490 8.676 -0.186 RESID 135 (D): N 117.310 117.310 117.001 0.309 RESID 135 (D): HA 4.244 4.244 4.338 -0.094 RESID 135 (D): C 176.390 176.390 176.223 0.167 RESID 135 (D): CA 55.120 55.120 54.771 0.349 RESID 135 (D): CB 39.865 39.865 39.762 0.103 RESID 136 (G): N 104.336 104.336 103.866 0.470 RESID 136 (G): C 174.940 174.940 175.366 -0.426 RESID 136 (G): CA 45.150 45.150 45.321 -0.170 RESID 136 (G): H 7.592 7.592 8.039 -0.447 RESID 137 (Q): N 118.675 118.675 119.540 -0.865 RESID 137 (Q): HA 4.062 4.062 4.399 -0.337 RESID 137 (Q): C 176.420 176.420 175.126 1.294 RESID 137 (Q): CA 57.760 57.760 57.144 0.616 RESID 137 (Q): CB 30.400 30.400 29.932 0.468 RESID 137 (Q): H 7.843 7.843 7.558 0.285 RESID 138 (L): N 118.160 118.160 118.535 -0.375 RESID 138 (L): HA 4.961 4.961 4.835 0.126 RESID 138 (L): C 175.700 175.700 174.872 0.828 RESID 138 (L): CA 53.705 53.705 53.121 0.584 RESID 138 (L): CB 46.480 46.480 45.746 0.734 RESID 138 (L): H 7.356 7.356 7.344 0.012 RESID 139 (F): N 119.060 119.060 121.128 -2.068 RESID 139 (F): HA 5.344 5.344 4.652 0.692 RESID 139 (F): C 178.850 178.850 177.109 1.741 RESID 139 (F): CA 56.670 56.670 58.754 -2.084 RESID 139 (F): CB 43.652 43.652 39.600 4.052 RESID 139 (F): H 10.026 10.026 9.313 0.713 RESID 140 (V): N 109.905 109.905 122.136 -12.231 RESID 140 (V): HA 3.500 3.500 3.921 -0.421 RESID 140 (V): C 172.860 172.860 175.110 -2.250 RESID 140 (V): CA 61.812 61.812 61.638 0.174 RESID 140 (V): CB 30.250 30.250 30.885 -0.635 RESID 140 (V): H 7.550 7.550 8.424 -0.874 RESID 141 (G): N 106.600 106.600 106.373 0.227 RESID 141 (G): C 171.350 171.350 172.662 -1.312 RESID 141 (G): CA 45.460 45.460 44.994 0.466 RESID 141 (G): H 7.052 7.052 7.441 -0.389 RESID 142 (L): N 117.820 117.820 120.329 -2.509 RESID 142 (L): HA 4.962 4.962 4.171 0.791 RESID 142 (L): CA 55.600 55.600 54.285 1.315 RESID 142 (L): CB 37.930 37.930 42.618 -4.688 RESID 142 (L): H 7.643 7.643 8.303 -0.660 RESID 143 (A): HA 4.220 4.220 4.011 0.209 RESID 143 (A): C 175.505 175.505 175.930 -0.425 RESID 143 (A): CA 49.600 49.600 49.920 -0.320 RESID 143 (A): CB 23.330 23.330 18.550 4.779 RESID 144 (L): N 124.960 124.960 124.240 0.720 RESID 144 (L): HA 4.780 4.780 4.320 0.460 RESID 144 (L): C 174.700 174.700 174.796 -0.096 RESID 144 (L): CA 52.790 52.790 53.879 -1.089 RESID 144 (L): CB 45.300 45.300 44.240 1.060 RESID 144 (L): H 8.583 8.583 8.412 0.171 RESID 145 (D): N 119.100 119.100 118.320 0.780 RESID 145 (D): HA 5.422 5.422 5.532 -0.110 RESID 145 (D): C 176.180 176.180 175.461 0.719 RESID 145 (D): CA 53.600 53.600 52.255 1.345 RESID 145 (D): CB 43.180 43.180 44.733 -1.553 RESID 147 (T): HA 4.093 4.093 4.517 -0.424 RESID 147 (T): C 175.858 175.858 175.576 0.282 RESID 147 (T): CA 66.400 66.400 64.146 2.254 RESID 147 (T): CB 69.400 69.400 70.245 -0.845 RESID 147 (T): H 8.745 8.745 9.049 -0.304 RESID 148 (N): N 115.408 115.408 118.694 -3.286 RESID 148 (N): HA 5.010 5.010 4.804 0.206 RESID 148 (N): C 175.750 175.750 176.061 -0.311 RESID 148 (N): CA 53.400 53.400 53.938 -0.538 RESID 148 (N): CB 41.900 41.900 39.941 1.959 RESID 148 (N): H 8.975 8.975 8.830 0.145 RESID 149 (Q): N 117.900 117.900 117.948 -0.048 RESID 149 (Q): HA 4.936 4.936 4.334 0.602 RESID 149 (Q): C 178.280 178.280 176.419 1.861 RESID 149 (Q): CA 53.730 53.730 55.101 -1.371 RESID 149 (Q): CB 29.790 29.790 29.759 0.032 RESID 149 (Q): H 7.430 7.430 9.029 -1.599 RESID 150 (Y): N 121.060 121.060 120.080 0.980 RESID 150 (Y): HA 4.671 4.671 4.160 0.510 RESID 150 (Y): C 178.680 178.680 176.788 1.892 RESID 150 (Y): CA 57.930 57.930 59.653 -1.722 RESID 150 (Y): CB 38.860 38.860 37.273 1.587 RESID 150 (Y): H 8.115 8.115 7.864 0.251 RESID 151 (D): N 121.175 121.175 120.089 1.086 RESID 151 (D): CA 57.000 57.000 56.427 0.573 RESID 151 (D): CB 42.000 42.000 40.699 1.301 RESID 152 (L): HA 4.590 4.590 4.807 -0.217 RESID 152 (L): C 178.300 178.300 177.610 0.690 RESID 152 (L): CA 54.788 54.788 54.995 -0.207 RESID 152 (L): CB 42.200 42.200 41.945 0.255 RESID 153 (S): N 116.170 116.170 118.337 -2.167 RESID 153 (S): HA 3.911 3.911 4.031 -0.120 RESID 153 (S): CA 63.400 63.400 62.495 0.905 RESID 153 (S): CB 63.200 63.200 62.840 0.360 RESID 153 (S): H 7.378 7.378 7.594 -0.216 RESID 154 (D): N 121.640 121.640 121.119 0.521 RESID 154 (D): HA 4.240 4.240 4.349 -0.109 RESID 154 (D): CA 59.300 59.300 57.980 1.320 RESID 154 (D): CB 40.000 40.000 40.891 -0.891 RESID 155 (E): HA 4.170 4.170 4.045 0.125 RESID 155 (E): C 179.420 179.420 179.161 0.259 RESID 155 (E): CA 59.200 59.200 59.349 -0.149 RESID 155 (E): CB 29.480 29.480 29.391 0.089 RESID 156 (R): N 121.230 121.230 119.748 1.482 RESID 156 (R): HA 4.276 4.276 4.282 -0.006 RESID 156 (R): C 177.350 177.350 179.175 -1.825 RESID 156 (R): CA 59.950 59.950 59.733 0.217 RESID 156 (R): CB 31.100 31.100 30.328 0.772 RESID 157 (I): N 118.190 118.190 119.910 -1.720 RESID 157 (I): HA 3.430 3.430 3.701 -0.271 RESID 157 (I): C 178.480 178.480 178.000 0.480 RESID 157 (I): CA 66.560 66.560 65.628 0.932 RESID 157 (I): CB 38.480 38.480 37.850 0.630 RESID 157 (I): H 8.705 8.705 8.435 0.270 RESID 158 (Q): N 119.975 119.975 120.350 -0.375 RESID 158 (Q): HA 3.956 3.956 3.929 0.027 RESID 158 (Q): C 178.730 178.730 178.223 0.507 RESID 158 (Q): CA 60.700 60.700 59.272 1.428 RESID 158 (Q): CB 28.482 28.482 28.447 0.035 RESID 158 (Q): H 8.262 8.262 8.638 -0.376 RESID 159 (S): N 115.466 115.466 115.137 0.329 RESID 159 (S): HA 4.446 4.446 4.304 0.142 RESID 159 (S): C 177.320 177.320 177.012 0.308 RESID 159 (S): CA 63.500 63.500 61.563 1.937 RESID 159 (S): CB 63.818 63.818 62.867 0.951 RESID 159 (S): H 8.440 8.440 8.460 -0.020 RESID 160 (W): N 126.784 126.784 124.959 1.825 RESID 160 (W): HA 4.454 4.454 4.506 -0.052 RESID 160 (W): C 177.934 177.934 177.683 0.251 RESID 160 (W): CA 62.745 62.745 62.702 0.043 RESID 160 (W): CB 29.350 29.350 29.588 -0.238 RESID 160 (W): H 9.243 9.243 8.000 1.243 RESID 161 (C): N 116.395 116.395 118.856 -2.461 RESID 161 (C): HA 3.886 3.886 3.813 0.073 RESID 161 (C): C 176.245 176.245 177.024 -0.779 RESID 161 (C): CA 65.300 65.300 64.874 0.426 RESID 161 (C): CB 27.723 27.723 27.069 0.654 RESID 161 (C): H 8.845 8.845 9.073 -0.228 RESID 162 (E): N 118.030 118.030 119.418 -1.388 RESID 162 (E): HA 3.920 3.920 3.879 0.041 RESID 162 (E): C 178.700 178.700 178.777 -0.077 RESID 162 (E): CA 59.800 59.800 59.517 0.283 RESID 162 (E): CB 29.500 29.500 29.264 0.236 RESID 163 (Q): N 120.650 120.650 119.726 0.924 RESID 163 (Q): HA 4.173 4.173 3.949 0.224 RESID 163 (Q): C 179.700 179.700 178.295 1.405 RESID 163 (Q): CA 59.688 59.688 59.236 0.452 RESID 163 (Q): CB 28.900 28.900 28.799 0.101 RESID 163 (Q): H 8.148 8.148 7.852 0.296 RESID 164 (I): N 114.836 114.836 117.106 -2.270 RESID 164 (I): HA 4.060 4.060 3.560 0.500 RESID 164 (I): C 178.676 178.676 177.676 1.000 RESID 164 (I): CA 66.160 66.160 64.457 1.703 RESID 164 (I): CB 37.630 37.630 37.281 0.349 RESID 164 (I): H 8.958 8.958 8.204 0.754 RESID 165 (L): N 123.700 123.700 119.769 3.931 RESID 165 (L): HA 4.100 4.100 4.066 0.034 RESID 165 (L): C 180.548 180.548 178.456 2.092 RESID 165 (L): CA 58.150 58.150 58.238 -0.088 RESID 165 (L): CB 41.130 41.130 41.513 -0.383 RESID 165 (L): H 7.830 7.830 7.894 -0.064 RESID 166 (N): N 120.160 120.160 118.313 1.847 RESID 166 (N): HA 4.570 4.570 4.383 0.187 RESID 166 (N): C 175.690 175.690 177.360 -1.670 RESID 166 (N): CA 55.946 55.946 56.952 -1.006 RESID 166 (N): CB 38.480 38.480 38.446 0.034 RESID 166 (N): H 7.706 7.706 7.764 -0.058 RESID 167 (E): N 121.286 121.286 121.404 -0.118 RESID 167 (E): HA 4.104 4.104 4.364 -0.260 RESID 167 (E): C 180.520 180.520 179.391 1.129 RESID 167 (E): CA 59.920 59.920 59.129 0.791 RESID 167 (E): CB 30.925 30.925 29.795 1.130 RESID 168 (M): N 118.622 118.622 116.616 2.006 RESID 168 (M): HA 3.996 3.996 4.310 -0.314 RESID 168 (M): C 176.856 176.856 177.656 -0.800 RESID 168 (M): CA 59.500 59.500 59.171 0.329 RESID 168 (M): CB 33.700 33.700 32.577 1.123 RESID 168 (M): H 8.723 8.723 8.508 0.215 RESID 169 (A): N 121.760 121.760 123.431 -1.671 RESID 169 (A): HA 4.156 4.156 4.050 0.106 RESID 169 (A): C 179.790 179.790 179.138 0.652 RESID 169 (A): CA 54.800 54.800 54.714 0.086 RESID 169 (A): CB 18.220 18.220 18.468 -0.248 RESID 169 (A): H 7.494 7.494 7.350 0.144 RESID 170 (E): N 116.970 116.970 118.634 -1.664 RESID 170 (E): HA 4.091 4.091 3.880 0.211 RESID 170 (E): C 177.745 177.745 178.013 -0.268 RESID 170 (E): CA 58.000 58.000 58.733 -0.733 RESID 170 (E): CB 29.730 29.730 29.404 0.326 RESID 171 (H): N 118.150 118.150 119.164 -1.014 RESID 171 (H): HA 4.470 4.470 4.284 0.186 RESID 171 (H): C 175.848 175.848 177.087 -1.239 RESID 171 (H): CA 57.600 57.600 58.912 -1.312 RESID 171 (H): CB 30.800 30.800 30.337 0.463 RESID 171 (H): H 7.717 7.717 7.793 -0.076 RESID 172 (Y): N 119.483 119.483 118.365 1.118 RESID 172 (Y): HA 4.591 4.591 4.477 0.114 RESID 172 (Y): C 174.590 174.590 176.068 -1.478 RESID 172 (Y): CA 57.813 57.813 57.811 0.002 RESID 172 (Y): CB 38.900 38.900 38.509 0.391 RESID 172 (Y): H 7.778 7.778 7.895 -0.117 N HA C CA CB H RESID 3 (M): 3.459 0.432 -1.142 -0.104 -2.094 -0.221 RESID 4 (G): 5.822 ----- -1.380 -0.211 ----- -0.063 RESID 5 (L): 6.132 0.971 0.980 -0.337 0.876 0.923 RESID 6 (F): 0.751 0.012 0.953 0.371 -0.977 -0.178 RESID 7 (Y): 0.151 0.457 -2.503 -0.617 0.195 0.319 RESID 8 (G): -0.618 ----- -3.404 -0.296 ----- -1.801 RESID 9 (S): -4.204 ----- -0.761 -3.874 ----- 0.929 RESID 17 (A): ----- -0.140 -0.887 -0.186 -0.341 0.106 RESID 18 (A): -0.894 -0.187 -0.696 -0.122 0.246 -1.062 RESID 19 (E): -1.709 -0.353 -0.915 -0.120 -0.029 ----- RESID 20 (K): 0.642 0.237 -3.784 -2.014 0.386 ----- RESID 21 (I): ----- -0.196 -0.291 -0.158 0.147 -0.449 RESID 22 (R): -0.224 -0.393 -1.017 0.122 -0.909 ----- RESID 23 (D): -0.790 -0.113 -0.366 0.210 -0.523 ----- RESID 24 (I): 1.927 -0.094 0.379 -0.207 0.228 0.070 RESID 25 (I): 3.403 -0.267 0.160 2.721 -1.103 0.404 RESID 26 (G): 4.197 ----- 1.222 -0.095 ----- 0.239 RESID 27 (P): ----- -0.114 0.160 0.779 -0.180 ----- RESID 28 (E): -0.413 0.031 -0.053 -0.329 -0.620 ----- RESID 29 (L): 8.026 -0.115 0.600 0.968 0.681 0.344 RESID 30 (V): -1.839 -0.368 -1.433 0.555 0.363 -0.071 RESID 31 (T): 3.542 -0.398 -0.249 0.557 -0.919 -0.810 RESID 32 (L): 1.935 0.306 -0.063 -0.381 1.074 0.046 RESID 33 (H): -2.640 -0.275 -2.320 0.875 1.082 0.254 RESID 34 (N): 3.223 -0.166 2.418 -1.545 0.397 0.424 RESID 35 (L): 2.391 0.174 -0.860 -0.272 0.933 1.048 RESID 36 (K): 3.744 -0.106 -1.095 1.151 0.643 ----- RESID 37 (D): -1.880 0.148 -0.669 -0.329 2.291 ----- RESID 38 (D): 3.444 -0.050 0.173 -0.326 -2.033 ----- RESID 39 (S): -2.226 -0.163 0.590 -2.366 1.557 -0.342 RESID 40 (P): ----- -0.466 -1.397 -1.202 -0.431 ----- RESID 41 (K): 3.114 -0.271 1.004 -0.181 0.797 ----- RESID 42 (L): -2.717 -0.004 -0.186 -0.236 0.815 0.010 RESID 43 (M): 1.879 -0.305 -0.366 1.377 0.877 0.170 RESID 44 (E): -7.187 -0.269 -0.763 0.478 0.404 ----- RESID 45 (Q): -2.142 0.222 -0.975 -1.157 -0.306 0.030 RESID 46 (Y): 0.187 0.179 -1.075 0.544 3.289 -0.436 RESID 47 (D): -1.149 0.188 -0.053 -0.249 1.415 ----- RESID 48 (V): 2.348 0.126 0.018 -0.760 1.909 -0.308 RESID 49 (L): 0.313 0.534 -0.317 -1.660 0.230 0.576 RESID 50 (I): -3.195 0.933 0.904 -1.522 0.644 -0.010 RESID 51 (L): -1.785 1.306 0.007 0.424 -2.020 0.210 RESID 52 (G): -5.085 ----- 3.177 0.747 ----- 0.493 RESID 53 (I): 2.456 -0.182 1.846 -1.868 0.823 0.689 RESID 54 (P): ----- 0.149 -1.386 -0.589 0.227 ----- RESID 55 (T): -2.757 0.234 -0.458 0.908 0.972 -0.898 RESID 56 (W): 2.258 ----- ----- -3.206 ----- 0.356 RESID 58 (F): ----- 0.107 2.472 -3.608 1.070 ----- RESID 59 (G): 5.346 ----- ----- 2.453 ----- 1.381 RESID 60 (E): ----- ----- -0.742 ----- ----- ----- RESID 61 (I): 0.496 1.044 ----- 0.787 2.361 0.215 RESID 62 (Q): ----- ----- ----- ----- 1.417 ----- RESID 63 (E): ----- 0.065 -1.056 0.863 0.045 ----- RESID 64 (D): 0.779 0.165 0.948 0.868 0.544 ----- RESID 65 (W): -1.381 -0.209 1.208 -0.675 -0.453 -0.570 RESID 66 (E): -0.087 -0.417 -0.017 0.279 -0.540 ----- RESID 67 (A): -2.417 0.040 0.688 -0.203 -0.098 -0.805 RESID 68 (V): -2.628 0.436 -0.297 -2.114 -0.210 -0.275 RESID 69 (W): 1.356 0.195 1.876 -0.882 2.273 -0.559 RESID 70 (D): -1.937 0.318 0.579 -0.437 -1.184 ----- RESID 71 (Q): 3.145 -0.047 0.652 0.568 -0.710 0.057 RESID 72 (L): -2.596 -0.151 0.264 0.289 0.169 -0.253 RESID 73 (D): -1.925 -0.274 0.659 1.451 -1.584 ----- RESID 74 (D): -3.004 0.235 -0.742 -1.393 0.508 ----- RESID 75 (L): -1.070 0.166 -0.422 -0.893 1.481 -0.351 RESID 76 (N): 2.397 0.403 -1.343 -3.606 -1.971 0.659 RESID 77 (L): 9.620 0.431 -0.555 -3.445 2.920 0.379 RESID 78 (E): 0.758 -0.379 0.799 0.956 -0.192 ----- RESID 79 (G): -0.389 ----- 0.446 -0.211 ----- -0.041 RESID 80 (K): 0.512 0.000 -0.730 0.789 -0.627 ----- RESID 81 (I): 1.278 0.559 -0.719 -1.638 0.493 -0.702 RESID 82 (V): 2.607 0.210 -1.425 -0.057 -1.262 -0.228 RESID 83 (A): 2.676 -0.101 -0.283 0.437 1.391 0.648 RESID 84 (L): 1.938 -0.052 -0.631 0.193 0.141 1.341 RESID 85 (Y): -1.983 -0.273 -0.885 0.128 1.987 0.476 RESID 86 (G): 1.572 ----- -0.593 0.587 ----- 0.182 RESID 87 (L): 0.520 0.296 2.752 -0.013 0.567 -1.359 RESID 88 (G): 0.834 ----- 0.032 -0.099 ----- 0.068 RESID 89 (D): 2.833 0.077 0.648 -1.223 -1.091 ----- RESID 90 (Q): -0.654 -0.486 -2.151 0.998 0.515 0.030 RESID 91 (L): -2.192 0.347 1.379 -0.593 -0.383 -1.309 RESID 92 (G): 5.729 ----- -0.032 0.629 ----- 0.613 RESID 93 (Y): -2.374 0.387 1.296 -2.114 -0.030 -0.671 RESID 94 (G): 6.542 ----- 3.231 5.207 ----- -0.110 RESID 95 (E): 2.685 0.246 -2.215 -1.178 -0.964 ----- RESID 96 (W): -1.130 0.460 0.534 0.549 1.810 0.108 RESID 97 (F): 1.792 0.250 ----- 0.274 0.641 -0.697 RESID 98 (L): ----- -0.039 -0.197 0.997 -0.589 0.410 RESID 99 (D): 3.176 -0.378 1.893 1.908 -0.841 ----- RESID 100 (A): -2.671 -0.217 -0.810 0.298 1.696 0.664 RESID 101 (L): -1.651 -0.275 0.347 0.619 1.038 -0.688 RESID 102 (G): -2.119 ----- -0.021 0.393 ----- -0.522 RESID 103 (M): -1.167 -0.148 1.239 -0.153 -0.558 0.192 RESID 104 (L): 3.021 -0.258 -1.379 0.074 0.092 0.205 RESID 105 (H): -1.098 -0.330 0.736 0.909 -0.757 -0.571 RESID 106 (D): 0.227 0.382 0.889 0.812 -0.437 ----- RESID 107 (K): 2.874 0.034 -0.339 -0.303 -0.756 ----- RESID 108 (L): -2.210 -0.368 0.788 -0.107 -0.593 0.303 RESID 109 (S): 1.328 -0.095 -0.201 0.378 -0.288 0.075 RESID 110 (T): 0.333 0.232 -0.105 -1.757 -0.111 -0.702 RESID 111 (K): -0.512 0.128 0.154 -0.007 -1.512 ----- RESID 112 (G): 0.054 ----- 1.757 1.698 ----- 0.785 RESID 113 (V): -2.709 -0.017 -0.466 -1.332 0.727 -0.241 RESID 114 (K): 1.832 0.141 -0.063 -0.011 0.153 ----- RESID 115 (F): -1.810 0.548 1.796 1.538 1.453 -0.005 RESID 116 (V): -1.280 0.255 -0.755 -0.777 0.874 0.160 RESID 117 (G): -2.479 ----- 1.921 2.488 ----- 0.534 RESID 118 (Y): 0.565 0.459 2.638 -4.083 -1.691 0.712 RESID 119 (W): 7.983 0.877 -0.862 -2.251 2.767 -0.291 RESID 120 (P): ----- 0.258 0.041 0.461 0.091 ----- RESID 121 (T): -6.088 0.092 1.446 -2.169 0.736 -0.955 RESID 122 (E): 1.797 0.124 0.031 -0.052 0.523 ----- RESID 123 (G): 2.666 ----- -0.333 0.320 ----- 0.227 RESID 124 (Y): -2.520 0.518 0.491 -0.811 0.421 -0.195 RESID 125 (E): 2.903 0.037 -2.400 0.120 0.193 ----- RESID 126 (F): -1.195 -0.049 -0.621 -0.954 0.461 -0.008 RESID 127 (T): -6.776 -0.140 1.665 -0.706 1.372 -1.329 RESID 128 (S): 0.459 -0.103 2.063 -1.058 1.033 -0.482 RESID 129 (P): ----- 0.254 0.374 -1.625 -0.028 ----- RESID 130 (K): 2.543 -0.007 1.437 0.662 -0.796 ----- RESID 131 (P): ----- 0.047 -1.991 1.388 0.362 ----- RESID 132 (V): 0.252 0.139 1.354 0.376 -0.889 -0.861 RESID 133 (I): 7.798 -0.148 0.500 0.842 0.788 0.330 RESID 134 (A): 1.453 -0.026 1.183 -0.146 -0.198 -0.186 RESID 135 (D): 0.309 -0.094 0.167 0.349 0.103 ----- RESID 136 (G): 0.470 ----- -0.426 -0.170 ----- -0.447 RESID 137 (Q): -0.865 -0.337 1.294 0.616 0.468 0.285 RESID 138 (L): -0.375 0.126 0.828 0.584 0.734 0.012 RESID 139 (F): -2.068 0.692 1.741 -2.084 4.052 0.713 RESID 140 (V): -12.231 -0.421 -2.250 0.174 -0.635 -0.874 RESID 141 (G): 0.227 ----- -1.312 0.466 ----- -0.389 RESID 142 (L): -2.509 0.791 ----- 1.315 -4.688 -0.660 RESID 143 (A): ----- 0.209 -0.425 -0.320 4.779 ----- RESID 144 (L): 0.720 0.460 -0.096 -1.089 1.060 0.171 RESID 145 (D): 0.780 -0.110 0.719 1.345 -1.553 ----- RESID 147 (T): ----- -0.424 0.282 2.254 -0.845 -0.304 RESID 148 (N): -3.286 0.206 -0.311 -0.538 1.959 0.145 RESID 149 (Q): -0.048 0.602 1.861 -1.371 0.032 -1.599 RESID 150 (Y): 0.980 0.510 1.892 -1.722 1.587 0.251 RESID 151 (D): 1.086 ----- ----- 0.573 1.301 ----- RESID 152 (L): ----- -0.217 0.690 -0.207 0.255 ----- RESID 153 (S): -2.167 -0.120 ----- 0.905 0.360 -0.216 RESID 154 (D): 0.521 -0.109 ----- 1.320 -0.891 ----- RESID 155 (E): ----- 0.125 0.259 -0.149 0.089 ----- RESID 156 (R): 1.482 -0.006 -1.825 0.217 0.772 ----- RESID 157 (I): -1.720 -0.271 0.480 0.932 0.630 0.270 RESID 158 (Q): -0.375 0.027 0.507 1.428 0.035 -0.376 RESID 159 (S): 0.329 0.142 0.308 1.937 0.951 -0.020 RESID 160 (W): 1.825 -0.052 0.251 0.043 -0.238 1.243 RESID 161 (C): -2.461 0.073 -0.779 0.426 0.654 -0.228 RESID 162 (E): -1.388 0.041 -0.077 0.283 0.236 ----- RESID 163 (Q): 0.924 0.224 1.405 0.452 0.101 0.296 RESID 164 (I): -2.270 0.500 1.000 1.703 0.349 0.754 RESID 165 (L): 3.931 0.034 2.092 -0.088 -0.383 -0.064 RESID 166 (N): 1.847 0.187 -1.670 -1.006 0.034 -0.058 RESID 167 (E): -0.118 -0.260 1.129 0.791 1.130 ----- RESID 168 (M): 2.006 -0.314 -0.800 0.329 1.123 0.215 RESID 169 (A): -1.671 0.106 0.652 0.086 -0.248 0.144 RESID 170 (E): -1.664 0.211 -0.268 -0.733 0.326 ----- RESID 171 (H): -1.014 0.186 -1.239 -1.312 0.463 -0.076 RESID 172 (Y): 1.118 0.114 -1.478 0.002 0.391 -0.117 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 145 Average Difference: -0.298 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 173 Average Difference: -0.086 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 153 Average Difference: -0.066 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 160 Average Difference: 0.085 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 143 Average Difference: -0.264 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 113 Average Difference: 0.026 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 119.049 3.917 RESID 2 (N): HA 5.175 5.175 5.170 0.005 RESID 2 (N): C 175.200 175.200 174.199 1.001 RESID 2 (N): CA 52.920 52.920 52.949 -0.029 RESID 2 (N): CB 40.000 40.000 41.589 -1.589 RESID 2 (N): H 9.392 9.392 8.396 0.996 RESID 3 (M): N 120.660 120.660 121.106 -0.446 RESID 3 (M): HA 5.565 5.565 5.118 0.447 RESID 3 (M): C 174.200 174.200 175.563 -1.363 RESID 3 (M): CA 54.550 54.550 53.979 0.571 RESID 3 (M): CB 34.100 34.100 34.761 -0.661 RESID 3 (M): H 8.745 8.745 9.021 -0.276 RESID 4 (G): N 115.792 115.792 109.805 5.987 RESID 4 (G): C 170.444 170.444 172.234 -1.790 RESID 4 (G): CA 42.887 42.887 43.517 -0.630 RESID 4 (G): H 8.989 8.989 8.865 0.124 RESID 5 (L): N 131.175 131.175 125.069 6.106 RESID 5 (L): HA 6.322 6.322 5.321 1.001 RESID 5 (L): C 175.700 175.700 174.658 1.042 RESID 5 (L): CA 53.320 53.320 53.718 -0.398 RESID 5 (L): CB 44.700 44.700 43.797 0.903 RESID 5 (L): H 8.917 8.917 8.086 0.831 RESID 6 (F): N 125.990 125.990 125.124 0.866 RESID 6 (F): HA 5.738 5.738 5.569 0.169 RESID 6 (F): C 174.358 174.358 173.403 0.955 RESID 6 (F): CA 55.480 55.480 54.912 0.568 RESID 6 (F): CB 41.050 41.050 41.845 -0.795 RESID 6 (F): H 9.225 9.225 9.285 -0.060 RESID 7 (Y): N 118.040 118.040 117.104 0.936 RESID 7 (Y): HA 5.929 5.929 5.568 0.361 RESID 7 (Y): C 171.690 171.690 173.890 -2.200 RESID 7 (Y): CA 55.460 55.460 56.566 -1.106 RESID 7 (Y): CB 40.800 40.800 40.579 0.221 RESID 7 (Y): H 8.235 8.235 8.017 0.218 RESID 8 (G): N 106.640 106.640 106.247 0.393 RESID 8 (G): C 171.682 171.682 172.490 -0.808 RESID 8 (G): CA 44.050 44.050 43.563 0.487 RESID 8 (G): H 6.996 6.996 8.908 -1.912 RESID 9 (S): N 118.164 118.164 115.798 2.366 RESID 9 (S): C 174.560 174.560 174.214 0.346 RESID 9 (S): CA 57.140 57.140 57.018 0.122 RESID 9 (S): H 9.680 9.680 8.202 1.478 RESID 17 (A): HA 3.630 3.630 3.755 -0.125 RESID 17 (A): C 177.740 177.740 178.818 -1.078 RESID 17 (A): CA 54.900 54.900 55.009 -0.109 RESID 17 (A): CB 17.790 17.790 17.699 0.091 RESID 17 (A): H 8.055 8.055 8.304 -0.249 RESID 18 (A): N 120.026 120.026 120.025 0.001 RESID 18 (A): HA 3.713 3.713 4.021 -0.308 RESID 18 (A): C 179.040 179.040 179.535 -0.495 RESID 18 (A): CA 54.860 54.860 55.231 -0.371 RESID 18 (A): CB 18.200 18.200 18.095 0.105 RESID 18 (A): H 7.015 7.015 7.998 -0.983 RESID 19 (E): N 116.656 116.656 118.626 -1.970 RESID 19 (E): HA 3.580 3.580 4.046 -0.466 RESID 19 (E): C 178.487 178.487 179.239 -0.752 RESID 19 (E): CA 59.670 59.670 59.472 0.198 RESID 19 (E): CB 29.400 29.400 29.080 0.320 RESID 20 (K): N 120.100 120.100 119.916 0.184 RESID 20 (K): HA 4.346 4.346 4.050 0.296 RESID 20 (K): C 175.330 175.330 179.191 -3.861 RESID 20 (K): CA 57.100 57.100 59.234 -2.134 RESID 20 (K): CB 33.000 33.000 32.462 0.538 RESID 21 (I): HA 3.465 3.465 3.680 -0.215 RESID 21 (I): C 177.680 177.680 177.880 -0.200 RESID 21 (I): CA 65.640 65.640 65.603 0.037 RESID 21 (I): CB 38.030 38.030 37.996 0.034 RESID 21 (I): H 8.220 8.220 8.542 -0.322 RESID 22 (R): N 119.433 119.433 118.428 1.005 RESID 22 (R): HA 3.550 3.550 3.989 -0.439 RESID 22 (R): C 177.268 177.268 178.292 -1.024 RESID 22 (R): CA 59.760 59.760 59.236 0.524 RESID 22 (R): CB 28.900 28.900 29.518 -0.618 RESID 23 (D): N 118.945 118.945 120.030 -1.085 RESID 23 (D): HA 4.342 4.342 4.432 -0.090 RESID 23 (D): C 178.470 178.470 178.668 -0.198 RESID 23 (D): CA 57.450 57.450 57.162 0.288 RESID 23 (D): CB 40.370 40.370 40.905 -0.535 RESID 24 (I): N 121.200 121.200 119.309 1.891 RESID 24 (I): HA 3.734 3.734 3.819 -0.085 RESID 24 (I): C 178.297 178.297 177.860 0.437 RESID 24 (I): CA 64.500 64.500 64.402 0.098 RESID 24 (I): CB 38.740 38.740 38.558 0.182 RESID 24 (I): H 8.160 8.160 7.948 0.212 RESID 25 (I): N 121.166 121.166 117.912 3.254 RESID 25 (I): HA 3.643 3.643 3.882 -0.239 RESID 25 (I): C 176.825 176.825 176.686 0.139 RESID 25 (I): CA 65.890 65.890 63.187 2.703 RESID 25 (I): CB 37.750 37.750 38.862 -1.112 RESID 25 (I): H 8.480 8.480 7.985 0.495 RESID 26 (G): N 109.050 109.050 105.164 3.886 RESID 26 (G): C 173.800 173.800 172.265 1.535 RESID 26 (G): CA 44.400 44.400 44.532 -0.132 RESID 26 (G): H 7.945 7.945 7.736 0.209 RESID 27 (P): HA 4.363 4.363 4.479 -0.116 RESID 27 (P): C 177.157 177.157 176.898 0.259 RESID 27 (P): CA 64.530 64.530 63.798 0.732 RESID 27 (P): CB 32.000 32.000 32.089 -0.089 RESID 28 (E): N 116.510 116.510 116.958 -0.448 RESID 28 (E): HA 4.260 4.260 4.216 0.044 RESID 28 (E): C 177.000 177.000 177.037 -0.037 RESID 28 (E): CA 57.680 57.680 57.966 -0.286 RESID 28 (E): CB 28.620 28.620 29.231 -0.611 RESID 29 (L): N 120.334 120.334 113.269 7.065 RESID 29 (L): HA 4.650 4.650 5.017 -0.367 RESID 29 (L): C 175.676 175.676 175.489 0.187 RESID 29 (L): CA 55.924 55.924 54.819 1.105 RESID 29 (L): CB 44.880 44.880 44.364 0.517 RESID 29 (L): H 7.924 7.924 7.476 0.449 RESID 30 (V): N 118.900 118.900 121.193 -2.293 RESID 30 (V): HA 4.639 4.639 4.702 -0.063 RESID 30 (V): C 174.368 174.368 176.145 -1.777 RESID 30 (V): CA 61.110 61.110 62.262 -1.152 RESID 30 (V): CB 34.500 34.500 33.517 0.982 RESID 30 (V): H 7.486 7.486 7.575 -0.089 RESID 31 (T): N 124.000 124.000 120.026 3.974 RESID 31 (T): HA 4.331 4.331 4.627 -0.296 RESID 31 (T): C 172.670 172.670 173.117 -0.447 RESID 31 (T): CA 61.784 61.784 60.718 1.066 RESID 31 (T): CB 70.483 70.483 71.096 -0.613 RESID 31 (T): H 7.947 7.947 8.703 -0.756 RESID 32 (L): N 127.408 127.408 126.213 1.195 RESID 32 (L): HA 4.637 4.637 4.682 -0.045 RESID 32 (L): C 176.425 176.425 176.652 -0.227 RESID 32 (L): CA 54.760 54.760 55.160 -0.400 RESID 32 (L): CB 43.809 43.809 43.698 0.111 RESID 32 (L): H 8.614 8.614 8.530 0.084 RESID 33 (H): N 120.230 120.230 122.648 -2.418 RESID 33 (H): HA 4.420 4.420 4.726 -0.306 RESID 33 (H): C 171.914 171.914 173.424 -1.510 RESID 33 (H): CA 55.300 55.300 54.589 0.711 RESID 33 (H): CB 32.050 32.050 31.349 0.701 RESID 33 (H): H 9.130 9.130 8.858 0.272 RESID 34 (N): N 123.987 123.987 120.983 3.004 RESID 34 (N): HA 3.600 3.600 3.872 -0.272 RESID 34 (N): C 177.930 177.930 175.925 2.005 RESID 34 (N): CA 51.730 51.730 53.100 -1.370 RESID 34 (N): CB 38.747 38.747 38.198 0.549 RESID 34 (N): H 8.759 8.759 8.268 0.491 RESID 35 (L): N 128.751 128.751 125.854 2.897 RESID 35 (L): HA 4.290 4.290 4.075 0.215 RESID 35 (L): C 177.363 177.363 178.271 -0.908 RESID 35 (L): CA 56.550 56.550 56.722 -0.173 RESID 35 (L): CB 42.762 42.762 41.690 1.072 RESID 35 (L): H 8.758 8.758 8.676 0.082 RESID 36 (K): N 120.870 120.870 118.148 2.722 RESID 36 (K): HA 3.933 3.933 4.056 -0.123 RESID 36 (K): C 176.540 176.540 177.116 -0.576 RESID 36 (K): CA 59.260 59.260 58.264 0.996 RESID 36 (K): CB 32.800 32.800 32.576 0.224 RESID 37 (D): N 115.288 115.288 117.357 -2.069 RESID 37 (D): HA 4.747 4.747 4.679 0.068 RESID 37 (D): C 175.500 175.500 175.947 -0.447 RESID 37 (D): CA 54.805 54.805 54.826 -0.021 RESID 37 (D): CB 44.650 44.650 42.949 1.701 RESID 38 (D): N 121.550 121.550 118.123 3.427 RESID 38 (D): HA 4.865 4.865 4.947 -0.082 RESID 38 (D): C 174.895 174.895 174.743 0.152 RESID 38 (D): CA 52.840 52.840 53.046 -0.206 RESID 38 (D): CB 42.240 42.240 44.397 -2.157 RESID 39 (S): N 115.170 115.170 116.754 -1.584 RESID 39 (S): HA 4.600 4.600 4.698 -0.098 RESID 39 (S): C 174.930 174.930 174.109 0.821 RESID 39 (S): CA 54.786 54.786 57.355 -2.569 RESID 39 (S): CB 64.840 64.840 63.412 1.428 RESID 39 (S): H 8.330 8.330 8.500 -0.170 RESID 40 (P): HA 4.000 4.000 4.445 -0.445 RESID 40 (P): C 176.620 176.620 177.933 -1.313 RESID 40 (P): CA 63.870 63.870 64.944 -1.074 RESID 40 (P): CB 31.360 31.360 31.774 -0.414 RESID 41 (K): N 120.913 120.913 117.784 3.129 RESID 41 (K): HA 3.896 3.896 4.192 -0.296 RESID 41 (K): C 179.580 179.580 178.465 1.115 RESID 41 (K): CA 58.000 58.000 57.779 0.221 RESID 41 (K): CB 32.100 32.100 31.198 0.902 RESID 42 (L): N 118.206 118.206 120.640 -2.434 RESID 42 (L): HA 4.025 4.025 3.953 0.072 RESID 42 (L): C 178.630 178.630 178.448 0.182 RESID 42 (L): CA 57.030 57.030 56.932 0.098 RESID 42 (L): CB 41.820 41.820 40.699 1.121 RESID 42 (L): H 7.598 7.598 7.553 0.045 RESID 43 (M): N 118.913 118.913 116.773 2.140 RESID 43 (M): HA 3.760 3.760 4.164 -0.404 RESID 43 (M): C 177.710 177.710 177.755 -0.045 RESID 43 (M): CA 59.864 59.864 58.307 1.557 RESID 43 (M): CB 32.680 32.680 31.931 0.749 RESID 43 (M): H 8.180 8.180 7.976 0.204 RESID 44 (E): N 110.906 110.906 117.862 -6.956 RESID 44 (E): HA 3.732 3.732 4.085 -0.353 RESID 44 (E): C 178.120 178.120 178.935 -0.815 RESID 44 (E): CA 59.450 59.450 58.821 0.629 RESID 44 (E): CB 29.800 29.800 29.544 0.255 RESID 45 (Q): N 115.770 115.770 118.011 -2.241 RESID 45 (Q): HA 4.190 4.190 3.937 0.253 RESID 45 (Q): C 175.480 175.480 176.365 -0.885 RESID 45 (Q): CA 56.100 56.100 57.351 -1.251 RESID 45 (Q): CB 28.490 28.490 28.663 -0.173 RESID 45 (Q): H 7.517 7.517 7.317 0.200 RESID 46 (Y): N 117.840 117.840 117.620 0.220 RESID 46 (Y): HA 4.660 4.660 4.482 0.178 RESID 46 (Y): C 175.480 175.480 176.246 -0.766 RESID 46 (Y): CA 58.827 58.827 57.476 1.351 RESID 46 (Y): CB 41.720 41.720 38.867 2.853 RESID 46 (Y): H 6.955 6.955 7.207 -0.252 RESID 47 (D): N 121.540 121.540 122.875 -1.335 RESID 47 (D): HA 4.696 4.696 4.561 0.135 RESID 47 (D): C 175.677 175.677 175.887 -0.210 RESID 47 (D): CA 56.812 56.812 57.039 -0.227 RESID 47 (D): CB 42.978 42.978 41.644 1.334 RESID 48 (V): N 118.666 118.666 117.207 1.459 RESID 48 (V): HA 5.057 5.057 4.932 0.125 RESID 48 (V): C 174.180 174.180 174.349 -0.169 RESID 48 (V): CA 60.000 60.000 61.586 -1.586 RESID 48 (V): CB 36.200 36.200 33.614 2.586 RESID 48 (V): H 7.631 7.631 7.704 -0.073 RESID 49 (L): N 128.300 128.300 127.775 0.525 RESID 49 (L): HA 5.600 5.600 5.122 0.478 RESID 49 (L): C 174.810 174.810 174.944 -0.134 RESID 49 (L): CA 52.230 52.230 54.118 -1.888 RESID 49 (L): CB 45.400 45.400 45.602 -0.202 RESID 49 (L): H 9.469 9.469 8.944 0.525 RESID 50 (I): N 124.400 124.400 127.626 -3.226 RESID 50 (I): HA 5.650 5.650 4.571 1.079 RESID 50 (I): C 175.286 175.286 174.320 0.966 RESID 50 (I): CA 59.900 59.900 61.184 -1.284 RESID 50 (I): CB 40.200 40.200 39.799 0.401 RESID 50 (I): H 9.213 9.213 9.281 -0.068 RESID 51 (L): N 127.410 127.410 128.214 -0.804 RESID 51 (L): HA 6.070 6.070 4.295 1.775 RESID 51 (L): C 174.540 174.540 175.468 -0.928 RESID 51 (L): CA 52.950 52.950 53.331 -0.381 RESID 51 (L): CB 43.190 43.190 43.887 -0.697 RESID 51 (L): H 9.256 9.256 8.689 0.567 RESID 52 (G): N 108.290 108.290 110.945 -2.655 RESID 52 (G): C 174.330 174.330 171.339 2.991 RESID 52 (G): CA 44.040 44.040 43.636 0.404 RESID 52 (G): H 8.949 8.949 8.301 0.648 RESID 53 (I): N 124.912 124.912 122.848 2.064 RESID 53 (I): HA 4.175 4.175 4.425 -0.250 RESID 53 (I): C 174.470 174.470 172.536 1.934 RESID 53 (I): CA 55.850 55.850 57.881 -2.031 RESID 53 (I): CB 42.800 42.800 42.049 0.751 RESID 53 (I): H 8.612 8.612 7.321 1.291 RESID 54 (P): HA 4.812 4.812 4.610 0.202 RESID 54 (P): C 174.565 174.565 175.345 -0.780 RESID 54 (P): CA 61.850 61.850 61.759 0.091 RESID 54 (P): CB 32.400 32.400 31.768 0.632 RESID 55 (T): N 116.040 116.040 114.731 1.309 RESID 55 (T): HA 4.522 4.522 4.433 0.089 RESID 55 (T): C 173.990 173.990 172.821 1.169 RESID 55 (T): CA 62.845 62.845 61.411 1.434 RESID 55 (T): CB 70.795 70.795 71.151 -0.356 RESID 55 (T): H 7.663 7.663 8.039 -0.376 RESID 56 (W): N 130.540 130.540 124.332 6.208 RESID 56 (W): CA 54.800 54.800 56.205 -1.405 RESID 56 (W): H 9.075 9.075 8.402 0.673 RESID 58 (F): HA 4.540 4.540 4.765 -0.225 RESID 58 (F): C 177.070 177.070 176.248 0.822 RESID 58 (F): CA 55.460 55.460 57.170 -1.710 RESID 58 (F): CB 41.200 41.200 40.715 0.485 RESID 59 (G): N 109.796 109.796 111.712 -1.916 RESID 59 (G): CA 45.763 45.763 45.010 0.753 RESID 59 (G): H 8.392 8.392 7.421 0.971 RESID 60 (E): C 175.660 175.660 175.532 0.128 RESID 61 (I): N 122.380 122.380 122.845 -0.465 RESID 61 (I): HA 4.440 4.440 3.465 0.975 RESID 61 (I): CA 62.100 62.100 62.194 -0.094 RESID 61 (I): CB 38.750 38.750 37.676 1.074 RESID 61 (I): H 8.436 8.436 8.046 0.390 RESID 62 (Q): CB 30.570 30.570 29.724 0.846 RESID 63 (E): HA 4.030 4.030 3.911 0.119 RESID 63 (E): C 177.134 177.134 178.111 -0.977 RESID 63 (E): CA 60.520 60.520 60.278 0.242 RESID 63 (E): CB 29.650 29.650 29.573 0.077 RESID 64 (D): N 119.630 119.630 117.092 2.538 RESID 64 (D): HA 4.592 4.592 4.480 0.112 RESID 64 (D): C 178.680 178.680 177.067 1.613 RESID 64 (D): CA 57.823 57.823 56.626 1.197 RESID 64 (D): CB 41.100 41.100 40.463 0.637 RESID 65 (W): N 120.535 120.535 121.601 -1.066 RESID 65 (W): HA 4.325 4.325 4.645 -0.320 RESID 65 (W): C 178.684 178.684 177.233 1.451 RESID 65 (W): CA 60.500 60.500 59.873 0.627 RESID 65 (W): CB 30.100 30.100 31.821 -1.721 RESID 65 (W): H 7.416 7.416 7.860 -0.444 RESID 66 (E): N 120.760 120.760 120.943 -0.183 RESID 66 (E): HA 3.820 3.820 4.309 -0.489 RESID 66 (E): C 178.860 178.860 178.926 -0.066 RESID 66 (E): CA 60.100 60.100 59.830 0.270 RESID 66 (E): CB 29.010 29.010 29.654 -0.644 RESID 67 (A): N 118.972 118.972 122.090 -3.118 RESID 67 (A): HA 4.247 4.247 4.230 0.017 RESID 67 (A): C 179.610 179.610 179.027 0.583 RESID 67 (A): CA 54.600 54.600 54.952 -0.352 RESID 67 (A): CB 18.788 18.788 18.869 -0.080 RESID 67 (A): H 7.690 7.690 8.500 -0.810 RESID 68 (V): N 107.530 107.530 111.614 -4.084 RESID 68 (V): HA 4.710 4.710 4.286 0.424 RESID 68 (V): C 176.800 176.800 177.354 -0.554 RESID 68 (V): CA 60.060 60.060 62.737 -2.677 RESID 68 (V): CB 32.600 32.600 32.209 0.391 RESID 68 (V): H 7.240 7.240 7.543 -0.303 RESID 69 (W): N 126.960 126.960 125.295 1.665 RESID 69 (W): HA 4.182 4.182 3.947 0.235 RESID 69 (W): C 178.640 178.640 176.792 1.848 RESID 69 (W): CA 61.300 61.300 62.534 -1.234 RESID 69 (W): CB 31.570 31.570 29.316 2.254 RESID 69 (W): H 7.810 7.810 8.263 -0.453 RESID 70 (D): N 114.644 114.644 116.812 -2.168 RESID 70 (D): HA 4.519 4.519 4.125 0.394 RESID 70 (D): C 178.685 178.685 178.159 0.526 RESID 70 (D): CA 56.000 56.000 56.477 -0.477 RESID 70 (D): CB 39.810 39.810 40.943 -1.133 RESID 71 (Q): N 120.100 120.100 116.925 3.175 RESID 71 (Q): HA 4.190 4.190 4.238 -0.048 RESID 71 (Q): C 178.870 178.870 178.189 0.681 RESID 71 (Q): CA 57.617 57.617 56.985 0.632 RESID 71 (Q): CB 28.820 28.820 29.511 -0.691 RESID 71 (Q): H 7.980 7.980 7.929 0.051 RESID 72 (L): N 117.535 117.535 120.049 -2.514 RESID 72 (L): HA 3.797 3.797 3.947 -0.150 RESID 72 (L): C 178.308 178.308 177.945 0.363 RESID 72 (L): CA 57.340 57.340 57.043 0.297 RESID 72 (L): CB 41.700 41.700 41.514 0.186 RESID 72 (L): H 7.435 7.435 7.668 -0.233 RESID 73 (D): N 115.534 115.534 117.414 -1.880 RESID 73 (D): HA 4.150 4.150 4.410 -0.260 RESID 73 (D): C 177.553 177.553 176.727 0.826 RESID 73 (D): CA 57.350 57.350 56.085 1.265 RESID 73 (D): CB 40.040 40.040 41.677 -1.637 RESID 74 (D): N 117.300 117.300 120.277 -2.977 RESID 74 (D): HA 4.706 4.706 4.466 0.240 RESID 74 (D): C 176.424 176.424 177.249 -0.825 RESID 74 (D): CA 54.170 54.170 55.641 -1.471 RESID 74 (D): CB 41.820 41.820 41.307 0.513 RESID 75 (L): N 118.500 118.500 120.386 -1.886 RESID 75 (L): HA 4.295 4.295 4.171 0.124 RESID 75 (L): C 176.800 176.800 176.669 0.131 RESID 75 (L): CA 54.400 54.400 55.177 -0.777 RESID 75 (L): CB 43.280 43.280 41.694 1.586 RESID 75 (L): H 6.966 6.966 7.373 -0.407 RESID 76 (N): N 123.040 123.040 121.058 1.982 RESID 76 (N): HA 4.862 4.862 4.614 0.248 RESID 76 (N): C 174.927 174.927 174.334 0.593 RESID 76 (N): CA 51.881 51.881 53.775 -1.894 RESID 76 (N): CB 37.510 37.510 38.642 -1.132 RESID 76 (N): H 9.882 9.882 8.972 0.910 RESID 77 (L): N 123.614 123.614 123.675 -0.061 RESID 77 (L): HA 4.370 4.370 4.600 -0.230 RESID 77 (L): C 175.110 175.110 176.305 -1.195 RESID 77 (L): CA 52.200 52.200 54.128 -1.928 RESID 77 (L): CB 42.786 42.786 43.202 -0.416 RESID 77 (L): H 8.700 8.700 8.164 0.536 RESID 78 (E): N 120.822 120.822 121.644 -0.822 RESID 78 (E): HA 3.900 3.900 4.244 -0.344 RESID 78 (E): C 178.670 178.670 178.049 0.621 RESID 78 (E): CA 58.700 58.700 57.978 0.722 RESID 78 (E): CB 29.467 29.467 29.437 0.030 RESID 79 (G): N 113.160 113.160 113.963 -0.803 RESID 79 (G): C 174.523 174.523 173.667 0.856 RESID 79 (G): CA 45.420 45.420 45.461 -0.041 RESID 79 (G): H 8.450 8.450 8.842 -0.392 RESID 80 (K): N 120.283 120.283 119.773 0.510 RESID 80 (K): HA 4.358 4.358 4.333 0.025 RESID 80 (K): C 175.304 175.304 176.212 -0.908 RESID 80 (K): CA 56.890 56.890 55.945 0.945 RESID 80 (K): CB 33.120 33.120 33.652 -0.532 RESID 81 (I): N 122.288 122.288 122.088 0.200 RESID 81 (I): HA 4.806 4.806 4.423 0.384 RESID 81 (I): C 174.750 174.750 175.410 -0.660 RESID 81 (I): CA 59.820 59.820 61.651 -1.831 RESID 81 (I): CB 38.850 38.850 38.211 0.639 RESID 81 (I): H 7.405 7.405 8.288 -0.883 RESID 82 (V): N 127.793 127.793 126.900 0.893 RESID 82 (V): HA 5.280 5.280 5.140 0.140 RESID 82 (V): C 172.680 172.680 174.252 -1.572 RESID 82 (V): CA 60.100 60.100 60.634 -0.534 RESID 82 (V): CB 35.280 35.280 35.852 -0.572 RESID 82 (V): H 8.800 8.800 9.099 -0.299 RESID 83 (A): N 130.911 130.911 128.892 2.019 RESID 83 (A): HA 5.389 5.389 5.508 -0.119 RESID 83 (A): C 175.870 175.870 176.111 -0.241 RESID 83 (A): CA 50.000 50.000 49.477 0.523 RESID 83 (A): CB 23.722 23.722 22.179 1.543 RESID 83 (A): H 9.252 9.252 9.022 0.230 RESID 84 (L): N 124.269 124.269 122.249 2.020 RESID 84 (L): HA 5.508 5.508 5.204 0.304 RESID 84 (L): C 175.490 175.490 175.565 -0.075 RESID 84 (L): CA 53.670 53.670 54.312 -0.642 RESID 84 (L): CB 45.000 45.000 45.633 -0.633 RESID 84 (L): H 10.378 10.378 9.115 1.263 RESID 85 (Y): N 115.826 115.826 119.662 -3.836 RESID 85 (Y): HA 4.950 4.950 5.213 -0.263 RESID 85 (Y): C 172.661 172.661 173.367 -0.706 RESID 85 (Y): CA 55.853 55.853 55.555 0.298 RESID 85 (Y): CB 43.200 43.200 41.368 1.832 RESID 85 (Y): H 9.200 9.200 8.678 0.522 RESID 86 (G): N 106.802 106.802 105.143 1.659 RESID 86 (G): C 170.348 170.348 171.109 -0.761 RESID 86 (G): CA 44.687 44.687 44.296 0.391 RESID 86 (G): H 8.752 8.752 8.370 0.382 RESID 87 (L): N 120.860 120.860 121.042 -0.182 RESID 87 (L): HA 5.476 5.476 4.984 0.492 RESID 87 (L): C 177.720 177.720 175.015 2.705 RESID 87 (L): CA 52.630 52.630 52.925 -0.295 RESID 87 (L): CB 45.900 45.900 45.018 0.882 RESID 87 (L): H 6.320 6.320 7.834 -1.514 RESID 88 (G): N 109.910 109.910 109.802 0.108 RESID 88 (G): C 171.386 171.386 171.466 -0.080 RESID 88 (G): CA 45.710 45.710 44.368 1.342 RESID 88 (G): H 8.320 8.320 8.443 -0.123 RESID 89 (D): N 121.580 121.580 117.597 3.983 RESID 89 (D): HA 5.190 5.190 5.189 0.001 RESID 89 (D): C 176.608 176.608 176.019 0.589 RESID 89 (D): CA 52.200 52.200 52.818 -0.618 RESID 89 (D): CB 41.900 41.900 44.170 -2.270 RESID 90 (Q): N 123.900 123.900 123.014 0.886 RESID 90 (Q): HA 3.645 3.645 4.553 -0.908 RESID 90 (Q): C 173.523 173.523 175.753 -2.230 RESID 90 (Q): CA 58.706 58.706 56.123 2.583 RESID 90 (Q): CB 28.800 28.800 28.975 -0.175 RESID 90 (Q): H 8.726 8.726 8.698 0.028 RESID 91 (L): N 117.080 117.080 121.167 -4.087 RESID 91 (L): HA 4.470 4.470 4.043 0.427 RESID 91 (L): C 179.840 179.840 178.976 0.864 RESID 91 (L): CA 55.800 55.800 56.470 -0.670 RESID 91 (L): CB 41.640 41.640 41.765 -0.125 RESID 91 (L): H 7.092 7.092 8.920 -1.828 RESID 92 (G): N 110.460 110.460 105.114 5.346 RESID 92 (G): C 174.824 174.824 174.688 0.136 RESID 92 (G): CA 46.390 46.390 44.819 1.571 RESID 92 (G): H 9.243 9.243 8.704 0.539 RESID 93 (Y): N 118.140 118.140 116.295 1.845 RESID 93 (Y): HA 5.173 5.173 3.952 1.221 RESID 93 (Y): C 177.805 177.805 176.379 1.426 RESID 93 (Y): CA 57.430 57.430 60.237 -2.807 RESID 93 (Y): CB 39.300 39.300 35.792 3.508 RESID 93 (Y): H 7.252 7.252 7.928 -0.676 RESID 94 (G): N 112.455 112.455 104.478 7.977 RESID 94 (G): C 177.740 177.740 175.728 2.012 RESID 94 (G): CA 49.880 49.880 45.797 4.083 RESID 94 (G): H 8.154 8.154 8.361 -0.207 RESID 95 (E): N 123.040 123.040 120.379 2.661 RESID 95 (E): HA 4.000 4.000 4.260 -0.260 RESID 95 (E): C 175.145 175.145 177.016 -1.871 RESID 95 (E): CA 57.950 57.950 58.566 -0.617 RESID 95 (E): CB 27.400 27.400 29.968 -2.568 RESID 96 (W): N 118.000 118.000 117.794 0.206 RESID 96 (W): HA 5.213 5.213 4.794 0.419 RESID 96 (W): C 176.616 176.616 176.314 0.302 RESID 96 (W): CA 57.120 57.120 56.350 0.770 RESID 96 (W): CB 29.970 29.970 30.038 -0.069 RESID 96 (W): H 7.785 7.785 8.063 -0.278 RESID 97 (F): N 123.268 123.268 122.333 0.935 RESID 97 (F): HA 4.660 4.660 4.365 0.295 RESID 97 (F): CA 58.742 58.742 59.314 -0.572 RESID 97 (F): CB 40.835 40.835 39.615 1.220 RESID 97 (F): H 7.054 7.054 7.840 -0.786 RESID 98 (L): HA 3.440 3.440 3.434 0.006 RESID 98 (L): C 176.613 176.613 176.746 -0.133 RESID 98 (L): CA 56.000 56.000 55.339 0.661 RESID 98 (L): CB 38.600 38.600 38.878 -0.278 RESID 98 (L): H 8.584 8.584 8.309 0.275 RESID 99 (D): N 123.268 123.268 119.877 3.391 RESID 99 (D): HA 3.965 3.965 4.224 -0.259 RESID 99 (D): C 178.876 178.876 177.046 1.830 RESID 99 (D): CA 59.260 59.260 57.501 1.759 RESID 99 (D): CB 40.350 40.350 40.995 -0.645 RESID 100 (A): N 119.124 119.124 120.747 -1.623 RESID 100 (A): HA 3.822 3.822 3.884 -0.062 RESID 100 (A): C 178.490 178.490 178.909 -0.419 RESID 100 (A): CA 55.100 55.100 54.681 0.419 RESID 100 (A): CB 19.700 19.700 18.248 1.452 RESID 100 (A): H 8.400 8.400 7.559 0.841 RESID 101 (L): N 118.687 118.687 119.994 -1.307 RESID 101 (L): HA 3.674 3.674 3.945 -0.271 RESID 101 (L): C 179.050 179.050 178.577 0.473 RESID 101 (L): CA 57.800 57.800 57.065 0.735 RESID 101 (L): CB 42.650 42.650 41.625 1.025 RESID 101 (L): H 6.518 6.518 7.594 -1.076 RESID 102 (G): N 104.410 104.410 106.518 -2.108 RESID 102 (G): C 176.056 176.056 175.809 0.247 RESID 102 (G): CA 47.750 47.750 47.165 0.585 RESID 102 (G): H 7.712 7.712 7.804 -0.092 RESID 103 (M): N 120.550 120.550 122.360 -1.810 RESID 103 (M): HA 4.256 4.256 4.308 -0.052 RESID 103 (M): C 179.650 179.650 178.285 1.365 RESID 103 (M): CA 59.450 59.450 58.990 0.459 RESID 103 (M): CB 32.300 32.300 32.603 -0.303 RESID 103 (M): H 8.485 8.485 8.065 0.420 RESID 104 (L): N 123.480 123.480 118.872 4.608 RESID 104 (L): HA 4.061 4.061 4.381 -0.320 RESID 104 (L): C 177.750 177.750 178.844 -1.094 RESID 104 (L): CA 58.100 58.100 57.558 0.542 RESID 104 (L): CB 41.450 41.450 41.165 0.285 RESID 104 (L): H 8.392 8.392 7.713 0.679 RESID 105 (H): N 119.570 119.570 120.473 -0.903 RESID 105 (H): HA 3.852 3.852 4.149 -0.297 RESID 105 (H): C 177.550 177.550 177.129 0.421 RESID 105 (H): CA 61.000 61.000 60.874 0.126 RESID 105 (H): CB 28.820 28.820 30.263 -1.443 RESID 105 (H): H 8.247 8.247 8.312 -0.065 RESID 106 (D): N 119.780 119.780 119.347 0.433 RESID 106 (D): HA 4.333 4.333 4.312 0.021 RESID 106 (D): C 179.410 179.410 178.263 1.147 RESID 106 (D): CA 57.800 57.800 57.204 0.596 RESID 106 (D): CB 40.600 40.600 41.114 -0.514 RESID 107 (K): N 121.660 121.660 118.500 3.160 RESID 107 (K): HA 4.100 4.100 4.096 0.004 RESID 107 (K): C 178.316 178.316 178.198 0.118 RESID 107 (K): CA 58.750 58.750 58.834 -0.084 RESID 107 (K): CB 31.850 31.850 32.569 -0.719 RESID 108 (L): N 116.050 116.050 117.375 -1.325 RESID 108 (L): HA 4.010 4.010 4.443 -0.433 RESID 108 (L): C 179.050 179.050 178.791 0.259 RESID 108 (L): CA 56.240 56.240 55.930 0.310 RESID 108 (L): CB 41.800 41.800 42.537 -0.737 RESID 108 (L): H 8.072 8.072 7.695 0.377 RESID 109 (S): N 116.280 116.280 116.351 -0.071 RESID 109 (S): HA 4.300 4.300 4.303 -0.003 RESID 109 (S): C 175.848 175.848 176.238 -0.390 RESID 109 (S): CA 62.410 62.410 61.796 0.614 RESID 109 (S): CB 62.850 62.850 63.123 -0.273 RESID 109 (S): H 8.366 8.366 8.000 0.366 RESID 110 (T): N 110.416 110.416 111.797 -1.381 RESID 110 (T): HA 4.614 4.614 4.342 0.272 RESID 110 (T): C 175.675 175.675 174.957 0.718 RESID 110 (T): CA 62.030 62.030 63.855 -1.825 RESID 110 (T): CB 68.810 68.810 68.686 0.124 RESID 110 (T): H 7.185 7.185 8.104 -0.919 RESID 111 (K): N 120.090 120.090 121.045 -0.955 RESID 111 (K): HA 4.513 4.513 4.459 0.054 RESID 111 (K): C 176.814 176.814 176.593 0.221 RESID 111 (K): CA 55.730 55.730 55.559 0.171 RESID 111 (K): CB 30.930 30.930 32.414 -1.484 RESID 112 (G): N 107.540 107.540 108.061 -0.521 RESID 112 (G): C 176.223 176.223 174.311 1.912 RESID 112 (G): CA 46.926 46.926 45.529 1.397 RESID 112 (G): H 8.315 8.315 7.608 0.707 RESID 113 (V): N 113.536 113.536 116.122 -2.586 RESID 113 (V): HA 4.494 4.494 4.211 0.283 RESID 113 (V): C 174.560 174.560 174.923 -0.363 RESID 113 (V): CA 59.550 59.550 61.204 -1.654 RESID 113 (V): CB 32.800 32.800 32.293 0.507 RESID 113 (V): H 6.835 6.835 7.004 -0.169 RESID 114 (K): N 122.920 122.920 122.113 0.807 RESID 114 (K): HA 4.494 4.494 4.415 0.079 RESID 114 (K): C 174.925 174.925 174.733 0.192 RESID 114 (K): CA 54.280 54.280 54.236 0.044 RESID 114 (K): CB 33.630 33.630 34.043 -0.413 RESID 115 (F): N 123.140 123.140 123.747 -0.607 RESID 115 (F): HA 5.700 5.700 5.445 0.255 RESID 115 (F): C 177.580 177.580 176.373 1.207 RESID 115 (F): CA 58.677 58.677 56.836 1.841 RESID 115 (F): CB 41.120 41.120 40.146 0.974 RESID 115 (F): H 8.506 8.506 8.470 0.036 RESID 116 (V): N 115.737 115.737 117.078 -1.341 RESID 116 (V): HA 4.478 4.478 4.465 0.013 RESID 116 (V): C 175.300 175.300 175.352 -0.052 RESID 116 (V): CA 58.877 58.877 60.036 -1.159 RESID 116 (V): CB 34.120 34.120 34.629 -0.509 RESID 116 (V): H 8.860 8.860 8.717 0.143 RESID 117 (G): N 108.137 108.137 111.258 -3.121 RESID 117 (G): C 176.110 176.110 174.216 1.894 RESID 117 (G): CA 47.500 47.500 45.096 2.404 RESID 117 (G): H 9.838 9.838 9.327 0.511 RESID 118 (Y): N 120.380 120.380 119.565 0.815 RESID 118 (Y): HA 4.970 4.970 4.493 0.477 RESID 118 (Y): C 177.630 177.630 174.292 3.338 RESID 118 (Y): CA 55.800 55.800 59.171 -3.371 RESID 118 (Y): CB 35.970 35.970 38.047 -2.077 RESID 118 (Y): H 8.652 8.652 8.427 0.225 RESID 119 (W): N 126.040 126.040 119.076 6.964 RESID 119 (W): HA 6.021 6.021 5.004 1.017 RESID 119 (W): C 173.000 173.000 173.919 -0.919 RESID 119 (W): CA 53.820 53.820 55.503 -1.683 RESID 119 (W): CB 36.050 36.050 32.821 3.229 RESID 119 (W): H 8.070 8.070 8.496 -0.426 RESID 120 (P): HA 4.784 4.784 4.744 0.040 RESID 120 (P): C 176.870 176.870 176.642 0.228 RESID 120 (P): CA 63.780 63.780 63.184 0.595 RESID 120 (P): CB 31.990 31.990 31.935 0.055 RESID 121 (T): N 109.310 109.310 115.457 -6.147 RESID 121 (T): HA 4.073 4.073 3.690 0.383 RESID 121 (T): C 176.324 176.324 175.071 1.253 RESID 121 (T): CA 61.250 61.250 62.444 -1.194 RESID 121 (T): CB 69.730 69.730 68.701 1.030 RESID 121 (T): H 7.370 7.370 8.475 -1.105 RESID 122 (E): N 123.937 123.937 122.354 1.583 RESID 122 (E): HA 4.224 4.224 4.275 -0.051 RESID 122 (E): C 177.737 177.737 177.274 0.463 RESID 122 (E): CA 58.200 58.200 57.847 0.353 RESID 122 (E): CB 29.800 29.800 29.423 0.377 RESID 123 (G): N 114.563 114.563 113.386 1.177 RESID 123 (G): C 173.783 173.783 174.589 -0.806 RESID 123 (G): CA 45.380 45.380 45.430 -0.050 RESID 123 (G): H 9.144 9.144 8.766 0.378 RESID 124 (Y): N 118.800 118.800 121.095 -2.295 RESID 124 (Y): HA 5.218 5.218 4.636 0.582 RESID 124 (Y): C 175.673 175.673 175.465 0.208 RESID 124 (Y): CA 56.950 56.950 58.407 -1.457 RESID 124 (Y): CB 41.100 41.100 40.209 0.891 RESID 124 (Y): H 7.895 7.895 8.002 -0.107 RESID 125 (E): N 124.790 124.790 125.601 -0.811 RESID 125 (E): HA 4.685 4.685 4.646 0.039 RESID 125 (E): C 172.877 172.877 175.654 -2.777 RESID 125 (E): CA 55.700 55.700 55.529 0.171 RESID 125 (E): CB 31.340 31.340 30.372 0.968 RESID 126 (F): N 118.670 118.670 120.282 -1.612 RESID 126 (F): HA 4.841 4.841 4.874 -0.033 RESID 126 (F): C 173.800 173.800 173.665 0.135 RESID 126 (F): CA 56.950 56.950 57.475 -0.525 RESID 126 (F): CB 40.300 40.300 39.967 0.333 RESID 126 (F): H 7.645 7.645 8.091 -0.446 RESID 127 (T): N 107.038 107.038 114.522 -7.484 RESID 127 (T): HA 4.370 4.370 4.159 0.211 RESID 127 (T): C 175.100 175.100 175.166 -0.066 RESID 127 (T): CA 61.080 61.080 61.888 -0.808 RESID 127 (T): CB 70.500 70.500 69.937 0.563 RESID 127 (T): H 7.306 7.306 8.825 -1.519 RESID 128 (S): N 118.150 118.150 120.555 -2.405 RESID 128 (S): HA 4.650 4.650 4.399 0.251 RESID 128 (S): C 175.760 175.760 174.069 1.691 RESID 128 (S): CA 55.813 55.813 58.730 -2.917 RESID 128 (S): CB 65.300 65.300 63.461 1.839 RESID 128 (S): H 7.354 7.354 7.884 -0.530 RESID 129 (P): HA 4.764 4.764 4.577 0.187 RESID 129 (P): C 178.860 178.860 177.854 1.006 RESID 129 (P): CA 62.728 62.728 64.498 -1.770 RESID 129 (P): CB 32.400 32.400 32.490 -0.090 RESID 130 (K): N 122.158 122.158 119.481 2.677 RESID 130 (K): HA 4.210 4.210 4.137 0.073 RESID 130 (K): C 176.890 176.890 175.598 1.292 RESID 130 (K): CA 61.375 61.375 60.276 1.099 RESID 130 (K): CB 30.350 30.350 31.205 -0.855 RESID 131 (P): HA 4.533 4.533 4.432 0.101 RESID 131 (P): C 173.810 173.810 175.312 -1.502 RESID 131 (P): CA 64.510 64.510 62.593 1.917 RESID 131 (P): CB 31.745 31.745 30.936 0.809 RESID 132 (V): N 114.480 114.480 114.332 0.148 RESID 132 (V): HA 5.158 5.158 5.085 0.073 RESID 132 (V): C 175.137 175.137 174.415 0.722 RESID 132 (V): CA 59.800 59.800 59.426 0.374 RESID 132 (V): CB 34.780 34.780 35.444 -0.664 RESID 132 (V): H 6.716 6.716 7.579 -0.863 RESID 133 (I): N 120.670 120.670 115.572 5.098 RESID 133 (I): HA 4.392 4.392 4.557 -0.165 RESID 133 (I): C 175.485 175.485 175.704 -0.219 RESID 133 (I): CA 60.000 60.000 59.303 0.697 RESID 133 (I): CB 42.020 42.020 40.819 1.201 RESID 133 (I): H 8.740 8.740 7.717 1.023 RESID 134 (A): N 122.454 122.454 124.051 -1.597 RESID 134 (A): HA 3.953 3.953 3.954 -0.001 RESID 134 (A): C 178.387 178.387 176.694 1.693 RESID 134 (A): CA 53.050 53.050 53.243 -0.193 RESID 134 (A): CB 16.982 16.982 16.943 0.039 RESID 134 (A): H 8.490 8.490 8.516 -0.026 RESID 135 (D): N 117.310 117.310 117.134 0.176 RESID 135 (D): HA 4.244 4.244 4.331 -0.087 RESID 135 (D): C 176.390 176.390 176.196 0.194 RESID 135 (D): CA 55.120 55.120 54.597 0.523 RESID 135 (D): CB 39.865 39.865 40.226 -0.361 RESID 136 (G): N 104.336 104.336 105.572 -1.236 RESID 136 (G): C 174.940 174.940 174.726 0.214 RESID 136 (G): CA 45.150 45.150 45.071 0.079 RESID 136 (G): H 7.592 7.592 8.012 -0.420 RESID 137 (Q): N 118.675 118.675 119.277 -0.602 RESID 137 (Q): HA 4.062 4.062 4.627 -0.565 RESID 137 (Q): C 176.420 176.420 174.921 1.499 RESID 137 (Q): CA 57.760 57.760 56.425 1.335 RESID 137 (Q): CB 30.400 30.400 31.418 -1.018 RESID 137 (Q): H 7.843 7.843 8.391 -0.548 RESID 138 (L): N 118.160 118.160 118.840 -0.680 RESID 138 (L): HA 4.961 4.961 4.978 -0.017 RESID 138 (L): C 175.700 175.700 176.268 -0.568 RESID 138 (L): CA 53.705 53.705 53.452 0.253 RESID 138 (L): CB 46.480 46.480 44.943 1.537 RESID 138 (L): H 7.356 7.356 7.337 0.019 RESID 139 (F): N 119.060 119.060 121.906 -2.846 RESID 139 (F): HA 5.344 5.344 4.411 0.933 RESID 139 (F): C 178.850 178.850 176.270 2.580 RESID 139 (F): CA 56.670 56.670 58.714 -2.044 RESID 139 (F): CB 43.652 43.652 38.410 5.242 RESID 139 (F): H 10.026 10.026 8.769 1.257 RESID 140 (V): N 109.905 109.905 111.384 -1.479 RESID 140 (V): HA 3.500 3.500 2.090 1.410 RESID 140 (V): C 172.860 172.860 174.005 -1.145 RESID 140 (V): CA 61.812 61.812 62.858 -1.046 RESID 140 (V): CB 30.250 30.250 29.766 0.484 RESID 140 (V): H 7.550 7.550 7.394 0.156 RESID 141 (G): N 106.600 106.600 105.254 1.346 RESID 141 (G): C 171.350 171.350 172.858 -1.508 RESID 141 (G): CA 45.460 45.460 44.589 0.871 RESID 141 (G): H 7.052 7.052 7.171 -0.119 RESID 142 (L): N 117.820 117.820 119.580 -1.760 RESID 142 (L): HA 4.962 4.962 4.135 0.827 RESID 142 (L): CA 55.600 55.600 54.026 1.574 RESID 142 (L): CB 37.930 37.930 42.702 -4.772 RESID 142 (L): H 7.643 7.643 8.063 -0.420 RESID 143 (A): HA 4.220 4.220 3.906 0.314 RESID 143 (A): C 175.505 175.505 175.914 -0.409 RESID 143 (A): CA 49.600 49.600 49.882 -0.282 RESID 143 (A): CB 23.330 23.330 17.776 5.554 RESID 144 (L): N 124.960 124.960 124.491 0.469 RESID 144 (L): HA 4.780 4.780 4.419 0.361 RESID 144 (L): C 174.700 174.700 175.265 -0.565 RESID 144 (L): CA 52.790 52.790 53.699 -0.909 RESID 144 (L): CB 45.300 45.300 43.812 1.488 RESID 144 (L): H 8.583 8.583 8.239 0.344 RESID 145 (D): N 119.100 119.100 119.457 -0.357 RESID 145 (D): HA 5.422 5.422 5.094 0.328 RESID 145 (D): C 176.180 176.180 174.554 1.626 RESID 145 (D): CA 53.600 53.600 53.594 0.006 RESID 145 (D): CB 43.180 43.180 44.361 -1.181 RESID 147 (T): HA 4.093 4.093 4.475 -0.382 RESID 147 (T): C 175.858 175.858 175.351 0.507 RESID 147 (T): CA 66.400 66.400 64.178 2.222 RESID 147 (T): CB 69.400 69.400 69.979 -0.579 RESID 147 (T): H 8.745 8.745 8.914 -0.169 RESID 148 (N): N 115.408 115.408 118.373 -2.965 RESID 148 (N): HA 5.010 5.010 4.725 0.285 RESID 148 (N): C 175.750 175.750 175.485 0.265 RESID 148 (N): CA 53.400 53.400 54.984 -1.584 RESID 148 (N): CB 41.900 41.900 39.568 2.332 RESID 148 (N): H 8.975 8.975 8.813 0.162 RESID 149 (Q): N 117.900 117.900 116.953 0.947 RESID 149 (Q): HA 4.936 4.936 4.658 0.278 RESID 149 (Q): C 178.280 178.280 174.646 3.634 RESID 149 (Q): CA 53.730 53.730 55.018 -1.288 RESID 149 (Q): CB 29.790 29.790 32.214 -2.424 RESID 149 (Q): H 7.430 7.430 8.346 -0.916 RESID 150 (Y): N 121.060 121.060 119.808 1.252 RESID 150 (Y): HA 4.671 4.671 4.613 0.058 RESID 150 (Y): C 178.680 178.680 175.982 2.698 RESID 150 (Y): CA 57.930 57.930 59.942 -2.012 RESID 150 (Y): CB 38.860 38.860 40.376 -1.516 RESID 150 (Y): H 8.115 8.115 8.652 -0.537 RESID 151 (D): N 121.175 121.175 120.519 0.656 RESID 151 (D): CA 57.000 57.000 56.890 0.110 RESID 151 (D): CB 42.000 42.000 40.667 1.333 RESID 152 (L): HA 4.590 4.590 4.527 0.063 RESID 152 (L): C 178.300 178.300 177.469 0.831 RESID 152 (L): CA 54.788 54.788 56.155 -1.367 RESID 152 (L): CB 42.200 42.200 41.852 0.347 RESID 153 (S): N 116.170 116.170 117.281 -1.111 RESID 153 (S): HA 3.911 3.911 4.018 -0.107 RESID 153 (S): CA 63.400 63.400 62.639 0.761 RESID 153 (S): CB 63.200 63.200 62.780 0.420 RESID 153 (S): H 7.378 7.378 7.762 -0.384 RESID 154 (D): N 121.640 121.640 120.714 0.926 RESID 154 (D): HA 4.240 4.240 4.331 -0.091 RESID 154 (D): CA 59.300 59.300 57.616 1.684 RESID 154 (D): CB 40.000 40.000 40.959 -0.959 RESID 155 (E): HA 4.170 4.170 4.017 0.153 RESID 155 (E): C 179.420 179.420 179.021 0.399 RESID 155 (E): CA 59.200 59.200 59.267 -0.067 RESID 155 (E): CB 29.480 29.480 29.423 0.057 RESID 156 (R): N 121.230 121.230 118.597 2.633 RESID 156 (R): HA 4.276 4.276 4.247 0.029 RESID 156 (R): C 177.350 177.350 179.372 -2.022 RESID 156 (R): CA 59.950 59.950 59.466 0.484 RESID 156 (R): CB 31.100 31.100 30.202 0.898 RESID 157 (I): N 118.190 118.190 119.874 -1.684 RESID 157 (I): HA 3.430 3.430 3.702 -0.272 RESID 157 (I): C 178.480 178.480 177.833 0.647 RESID 157 (I): CA 66.560 66.560 65.296 1.264 RESID 157 (I): CB 38.480 38.480 37.908 0.572 RESID 157 (I): H 8.705 8.705 7.625 1.080 RESID 158 (Q): N 119.975 119.975 120.493 -0.518 RESID 158 (Q): HA 3.956 3.956 3.873 0.083 RESID 158 (Q): C 178.730 178.730 178.323 0.407 RESID 158 (Q): CA 60.700 60.700 59.301 1.399 RESID 158 (Q): CB 28.482 28.482 28.308 0.174 RESID 158 (Q): H 8.262 8.262 8.587 -0.325 RESID 159 (S): N 115.466 115.466 115.208 0.258 RESID 159 (S): HA 4.446 4.446 4.275 0.171 RESID 159 (S): C 177.320 177.320 176.813 0.507 RESID 159 (S): CA 63.500 63.500 61.149 2.351 RESID 159 (S): CB 63.818 63.818 63.180 0.638 RESID 159 (S): H 8.440 8.440 8.187 0.253 RESID 160 (W): N 126.784 126.784 124.930 1.854 RESID 160 (W): HA 4.454 4.454 4.437 0.017 RESID 160 (W): C 177.934 177.934 177.773 0.161 RESID 160 (W): CA 62.745 62.745 62.206 0.539 RESID 160 (W): CB 29.350 29.350 29.422 -0.072 RESID 160 (W): H 9.243 9.243 7.697 1.546 RESID 161 (C): N 116.395 116.395 118.324 -1.929 RESID 161 (C): HA 3.886 3.886 3.857 0.029 RESID 161 (C): C 176.245 176.245 177.099 -0.854 RESID 161 (C): CA 65.300 65.300 64.606 0.694 RESID 161 (C): CB 27.723 27.723 27.213 0.510 RESID 161 (C): H 8.845 8.845 9.065 -0.220 RESID 162 (E): N 118.030 118.030 119.495 -1.465 RESID 162 (E): HA 3.920 3.920 3.874 0.046 RESID 162 (E): C 178.700 178.700 178.735 -0.035 RESID 162 (E): CA 59.800 59.800 59.525 0.275 RESID 162 (E): CB 29.500 29.500 29.248 0.252 RESID 163 (Q): N 120.650 120.650 119.804 0.846 RESID 163 (Q): HA 4.173 4.173 3.946 0.227 RESID 163 (Q): C 179.700 179.700 178.309 1.391 RESID 163 (Q): CA 59.688 59.688 59.239 0.449 RESID 163 (Q): CB 28.900 28.900 28.754 0.146 RESID 163 (Q): H 8.148 8.148 7.911 0.237 RESID 164 (I): N 114.836 114.836 117.108 -2.272 RESID 164 (I): HA 4.060 4.060 3.587 0.473 RESID 164 (I): C 178.676 178.676 177.664 1.012 RESID 164 (I): CA 66.160 66.160 64.456 1.704 RESID 164 (I): CB 37.630 37.630 37.328 0.302 RESID 164 (I): H 8.958 8.958 8.170 0.788 RESID 165 (L): N 123.700 123.700 120.636 3.064 RESID 165 (L): HA 4.100 4.100 3.984 0.116 RESID 165 (L): C 180.548 180.548 178.578 1.970 RESID 165 (L): CA 58.150 58.150 58.359 -0.209 RESID 165 (L): CB 41.130 41.130 41.335 -0.205 RESID 165 (L): H 7.830 7.830 7.921 -0.091 RESID 166 (N): N 120.160 120.160 118.463 1.697 RESID 166 (N): HA 4.570 4.570 4.372 0.198 RESID 166 (N): C 175.690 175.690 177.444 -1.754 RESID 166 (N): CA 55.946 55.946 57.020 -1.074 RESID 166 (N): CB 38.480 38.480 38.368 0.112 RESID 166 (N): H 7.706 7.706 7.952 -0.246 RESID 167 (E): N 121.286 121.286 121.408 -0.122 RESID 167 (E): HA 4.104 4.104 4.356 -0.252 RESID 167 (E): C 180.520 180.520 179.369 1.151 RESID 167 (E): CA 59.920 59.920 59.200 0.720 RESID 167 (E): CB 30.925 30.925 29.800 1.125 RESID 168 (M): N 118.622 118.622 115.959 2.663 RESID 168 (M): HA 3.996 3.996 4.389 -0.393 RESID 168 (M): C 176.856 176.856 177.660 -0.804 RESID 168 (M): CA 59.500 59.500 58.473 1.027 RESID 168 (M): CB 33.700 33.700 32.743 0.957 RESID 168 (M): H 8.723 8.723 8.373 0.350 RESID 169 (A): N 121.760 121.760 122.349 -0.589 RESID 169 (A): HA 4.156 4.156 4.301 -0.144 RESID 169 (A): C 179.790 179.790 180.136 -0.346 RESID 169 (A): CA 54.800 54.800 54.153 0.647 RESID 169 (A): CB 18.220 18.220 19.310 -1.090 RESID 169 (A): H 7.494 7.494 7.530 -0.036 RESID 170 (E): N 116.970 116.970 119.331 -2.361 RESID 170 (E): HA 4.091 4.091 4.079 0.012 RESID 170 (E): C 177.745 177.745 178.926 -1.181 RESID 170 (E): CA 58.000 58.000 58.752 -0.751 RESID 170 (E): CB 29.730 29.730 29.319 0.411 RESID 171 (H): N 118.150 118.150 119.794 -1.644 RESID 171 (H): HA 4.470 4.470 4.277 0.193 RESID 171 (H): C 175.848 175.848 176.259 -0.411 RESID 171 (H): CA 57.600 57.600 58.814 -1.214 RESID 171 (H): CB 30.800 30.800 29.774 1.026 RESID 171 (H): H 7.717 7.717 8.012 -0.295 RESID 172 (Y): N 119.483 119.483 117.810 1.673 RESID 172 (Y): HA 4.591 4.591 4.445 0.146 RESID 172 (Y): C 174.590 174.590 175.627 -1.037 RESID 172 (Y): CA 57.813 57.813 58.049 -0.236 RESID 172 (Y): CB 38.900 38.900 38.804 0.096 RESID 172 (Y): H 7.778 7.778 7.884 -0.106 N HA C CA CB H RESID 3 (M): -0.446 0.447 -1.363 0.571 -0.661 -0.276 RESID 4 (G): 5.987 ----- -1.790 -0.630 ----- 0.124 RESID 5 (L): 6.106 1.001 1.042 -0.398 0.903 0.831 RESID 6 (F): 0.866 0.169 0.955 0.568 -0.795 -0.060 RESID 7 (Y): 0.936 0.361 -2.200 -1.106 0.221 0.218 RESID 8 (G): 0.393 ----- -0.808 0.487 ----- -1.912 RESID 9 (S): 2.366 ----- 0.346 0.122 ----- 1.478 RESID 17 (A): ----- -0.125 -1.078 -0.109 0.091 -0.249 RESID 18 (A): 0.001 -0.308 -0.495 -0.371 0.105 -0.983 RESID 19 (E): -1.970 -0.466 -0.752 0.198 0.320 ----- RESID 20 (K): 0.184 0.296 -3.861 -2.134 0.538 ----- RESID 21 (I): ----- -0.215 -0.200 0.037 0.034 -0.322 RESID 22 (R): 1.005 -0.439 -1.024 0.524 -0.618 ----- RESID 23 (D): -1.085 -0.090 -0.198 0.288 -0.535 ----- RESID 24 (I): 1.891 -0.085 0.437 0.098 0.182 0.212 RESID 25 (I): 3.254 -0.239 0.139 2.703 -1.112 0.495 RESID 26 (G): 3.886 ----- 1.535 -0.132 ----- 0.209 RESID 27 (P): ----- -0.116 0.259 0.732 -0.089 ----- RESID 28 (E): -0.448 0.044 -0.037 -0.286 -0.611 ----- RESID 29 (L): 7.065 -0.367 0.187 1.105 0.517 0.449 RESID 30 (V): -2.293 -0.063 -1.777 -1.152 0.982 -0.089 RESID 31 (T): 3.974 -0.296 -0.447 1.066 -0.613 -0.756 RESID 32 (L): 1.195 -0.045 -0.227 -0.400 0.111 0.084 RESID 33 (H): -2.418 -0.306 -1.510 0.711 0.701 0.272 RESID 34 (N): 3.004 -0.272 2.005 -1.370 0.549 0.491 RESID 35 (L): 2.897 0.215 -0.908 -0.173 1.072 0.082 RESID 36 (K): 2.722 -0.123 -0.576 0.996 0.224 ----- RESID 37 (D): -2.069 0.068 -0.447 -0.021 1.701 ----- RESID 38 (D): 3.427 -0.082 0.152 -0.206 -2.157 ----- RESID 39 (S): -1.584 -0.098 0.821 -2.569 1.428 -0.170 RESID 40 (P): ----- -0.445 -1.313 -1.074 -0.414 ----- RESID 41 (K): 3.129 -0.296 1.115 0.221 0.902 ----- RESID 42 (L): -2.434 0.072 0.182 0.098 1.121 0.045 RESID 43 (M): 2.140 -0.404 -0.045 1.557 0.749 0.204 RESID 44 (E): -6.956 -0.353 -0.815 0.629 0.255 ----- RESID 45 (Q): -2.241 0.253 -0.885 -1.251 -0.173 0.200 RESID 46 (Y): 0.220 0.178 -0.766 1.351 2.853 -0.252 RESID 47 (D): -1.335 0.135 -0.210 -0.227 1.334 ----- RESID 48 (V): 1.459 0.125 -0.169 -1.586 2.586 -0.073 RESID 49 (L): 0.525 0.478 -0.134 -1.888 -0.202 0.525 RESID 50 (I): -3.226 1.079 0.966 -1.284 0.401 -0.068 RESID 51 (L): -0.804 1.775 -0.928 -0.381 -0.697 0.567 RESID 52 (G): -2.655 ----- 2.991 0.404 ----- 0.648 RESID 53 (I): 2.064 -0.250 1.934 -2.031 0.751 1.291 RESID 54 (P): ----- 0.202 -0.780 0.091 0.632 ----- RESID 55 (T): 1.309 0.089 1.169 1.434 -0.356 -0.376 RESID 56 (W): 6.208 ----- ----- -1.405 ----- 0.673 RESID 58 (F): ----- -0.225 0.822 -1.710 0.485 ----- RESID 59 (G): -1.916 ----- ----- 0.753 ----- 0.971 RESID 60 (E): ----- ----- 0.128 ----- ----- ----- RESID 61 (I): -0.465 0.975 ----- -0.094 1.074 0.390 RESID 62 (Q): ----- ----- ----- ----- 0.846 ----- RESID 63 (E): ----- 0.119 -0.977 0.242 0.077 ----- RESID 64 (D): 2.538 0.112 1.613 1.197 0.637 ----- RESID 65 (W): -1.066 -0.320 1.451 0.627 -1.721 -0.444 RESID 66 (E): -0.183 -0.489 -0.066 0.270 -0.644 ----- RESID 67 (A): -3.118 0.017 0.583 -0.352 -0.080 -0.810 RESID 68 (V): -4.084 0.424 -0.554 -2.677 0.391 -0.303 RESID 69 (W): 1.665 0.235 1.848 -1.234 2.254 -0.453 RESID 70 (D): -2.168 0.394 0.526 -0.477 -1.133 ----- RESID 71 (Q): 3.175 -0.048 0.681 0.632 -0.691 0.051 RESID 72 (L): -2.514 -0.150 0.363 0.297 0.186 -0.233 RESID 73 (D): -1.880 -0.260 0.826 1.265 -1.637 ----- RESID 74 (D): -2.977 0.240 -0.825 -1.471 0.513 ----- RESID 75 (L): -1.886 0.124 0.131 -0.777 1.586 -0.407 RESID 76 (N): 1.982 0.248 0.593 -1.894 -1.132 0.910 RESID 77 (L): -0.061 -0.230 -1.195 -1.928 -0.416 0.536 RESID 78 (E): -0.822 -0.344 0.621 0.722 0.030 ----- RESID 79 (G): -0.803 ----- 0.856 -0.041 ----- -0.392 RESID 80 (K): 0.510 0.025 -0.908 0.945 -0.532 ----- RESID 81 (I): 0.200 0.384 -0.660 -1.831 0.639 -0.883 RESID 82 (V): 0.893 0.140 -1.572 -0.534 -0.572 -0.299 RESID 83 (A): 2.019 -0.119 -0.241 0.523 1.543 0.230 RESID 84 (L): 2.020 0.304 -0.075 -0.642 -0.633 1.263 RESID 85 (Y): -3.836 -0.263 -0.706 0.298 1.832 0.522 RESID 86 (G): 1.659 ----- -0.761 0.391 ----- 0.382 RESID 87 (L): -0.182 0.492 2.705 -0.295 0.882 -1.514 RESID 88 (G): 0.108 ----- -0.080 1.342 ----- -0.123 RESID 89 (D): 3.983 0.001 0.589 -0.618 -2.270 ----- RESID 90 (Q): 0.886 -0.908 -2.230 2.583 -0.175 0.028 RESID 91 (L): -4.087 0.427 0.864 -0.670 -0.125 -1.828 RESID 92 (G): 5.346 ----- 0.136 1.571 ----- 0.539 RESID 93 (Y): 1.845 1.221 1.426 -2.807 3.508 -0.676 RESID 94 (G): 7.977 ----- 2.012 4.083 ----- -0.207 RESID 95 (E): 2.661 -0.260 -1.871 -0.617 -2.568 ----- RESID 96 (W): 0.206 0.419 0.302 0.770 -0.069 -0.278 RESID 97 (F): 0.935 0.295 ----- -0.572 1.220 -0.786 RESID 98 (L): ----- 0.006 -0.133 0.661 -0.278 0.275 RESID 99 (D): 3.391 -0.259 1.830 1.759 -0.645 ----- RESID 100 (A): -1.623 -0.062 -0.419 0.419 1.452 0.841 RESID 101 (L): -1.307 -0.271 0.473 0.735 1.025 -1.076 RESID 102 (G): -2.108 ----- 0.247 0.585 ----- -0.092 RESID 103 (M): -1.810 -0.052 1.365 0.459 -0.303 0.420 RESID 104 (L): 4.608 -0.320 -1.094 0.542 0.285 0.679 RESID 105 (H): -0.903 -0.297 0.421 0.126 -1.443 -0.065 RESID 106 (D): 0.433 0.021 1.147 0.596 -0.514 ----- RESID 107 (K): 3.160 0.004 0.118 -0.084 -0.719 ----- RESID 108 (L): -1.325 -0.433 0.259 0.310 -0.737 0.377 RESID 109 (S): -0.071 -0.003 -0.390 0.614 -0.273 0.366 RESID 110 (T): -1.381 0.272 0.718 -1.825 0.124 -0.919 RESID 111 (K): -0.955 0.054 0.221 0.171 -1.484 ----- RESID 112 (G): -0.521 ----- 1.912 1.397 ----- 0.707 RESID 113 (V): -2.586 0.283 -0.363 -1.654 0.507 -0.169 RESID 114 (K): 0.807 0.079 0.192 0.044 -0.413 ----- RESID 115 (F): -0.607 0.255 1.207 1.841 0.974 0.036 RESID 116 (V): -1.341 0.013 -0.052 -1.159 -0.509 0.143 RESID 117 (G): -3.121 ----- 1.894 2.404 ----- 0.511 RESID 118 (Y): 0.815 0.477 3.338 -3.371 -2.077 0.225 RESID 119 (W): 6.964 1.017 -0.919 -1.683 3.229 -0.426 RESID 120 (P): ----- 0.040 0.228 0.595 0.055 ----- RESID 121 (T): -6.147 0.383 1.253 -1.194 1.030 -1.105 RESID 122 (E): 1.583 -0.051 0.463 0.353 0.377 ----- RESID 123 (G): 1.177 ----- -0.806 -0.050 ----- 0.378 RESID 124 (Y): -2.295 0.582 0.208 -1.457 0.891 -0.107 RESID 125 (E): -0.811 0.039 -2.777 0.171 0.968 ----- RESID 126 (F): -1.612 -0.033 0.135 -0.525 0.333 -0.446 RESID 127 (T): -7.484 0.211 -0.066 -0.808 0.563 -1.519 RESID 128 (S): -2.405 0.251 1.691 -2.917 1.839 -0.530 RESID 129 (P): ----- 0.187 1.006 -1.770 -0.090 ----- RESID 130 (K): 2.677 0.073 1.292 1.099 -0.855 ----- RESID 131 (P): ----- 0.101 -1.502 1.917 0.809 ----- RESID 132 (V): 0.148 0.073 0.722 0.374 -0.664 -0.863 RESID 133 (I): 5.098 -0.165 -0.219 0.697 1.201 1.023 RESID 134 (A): -1.597 -0.001 1.693 -0.193 0.039 -0.026 RESID 135 (D): 0.176 -0.087 0.194 0.523 -0.361 ----- RESID 136 (G): -1.236 ----- 0.214 0.079 ----- -0.420 RESID 137 (Q): -0.602 -0.565 1.499 1.335 -1.018 -0.548 RESID 138 (L): -0.680 -0.017 -0.568 0.253 1.537 0.019 RESID 139 (F): -2.846 0.933 2.580 -2.044 5.242 1.257 RESID 140 (V): -1.479 1.410 -1.145 -1.046 0.484 0.156 RESID 141 (G): 1.346 ----- -1.508 0.871 ----- -0.119 RESID 142 (L): -1.760 0.827 ----- 1.574 -4.772 -0.420 RESID 143 (A): ----- 0.314 -0.409 -0.282 5.554 ----- RESID 144 (L): 0.469 0.361 -0.565 -0.909 1.488 0.344 RESID 145 (D): -0.357 0.328 1.626 0.006 -1.181 ----- RESID 147 (T): ----- -0.382 0.507 2.222 -0.579 -0.169 RESID 148 (N): -2.965 0.285 0.265 -1.584 2.332 0.162 RESID 149 (Q): 0.947 0.278 3.634 -1.288 -2.424 -0.916 RESID 150 (Y): 1.252 0.058 2.698 -2.012 -1.516 -0.537 RESID 151 (D): 0.656 ----- ----- 0.110 1.333 ----- RESID 152 (L): ----- 0.063 0.831 -1.367 0.347 ----- RESID 153 (S): -1.111 -0.107 ----- 0.761 0.420 -0.384 RESID 154 (D): 0.926 -0.091 ----- 1.684 -0.959 ----- RESID 155 (E): ----- 0.153 0.399 -0.067 0.057 ----- RESID 156 (R): 2.633 0.029 -2.022 0.484 0.898 ----- RESID 157 (I): -1.684 -0.272 0.647 1.264 0.572 1.080 RESID 158 (Q): -0.518 0.083 0.407 1.399 0.174 -0.325 RESID 159 (S): 0.258 0.171 0.507 2.351 0.638 0.253 RESID 160 (W): 1.854 0.017 0.161 0.539 -0.072 1.546 RESID 161 (C): -1.929 0.029 -0.854 0.694 0.510 -0.220 RESID 162 (E): -1.465 0.046 -0.035 0.275 0.252 ----- RESID 163 (Q): 0.846 0.227 1.391 0.449 0.146 0.237 RESID 164 (I): -2.272 0.473 1.012 1.704 0.302 0.788 RESID 165 (L): 3.064 0.116 1.970 -0.209 -0.205 -0.091 RESID 166 (N): 1.697 0.198 -1.754 -1.074 0.112 -0.246 RESID 167 (E): -0.122 -0.252 1.151 0.720 1.125 ----- RESID 168 (M): 2.663 -0.393 -0.804 1.027 0.957 0.350 RESID 169 (A): -0.589 -0.144 -0.346 0.647 -1.090 -0.036 RESID 170 (E): -2.361 0.012 -1.181 -0.751 0.411 ----- RESID 171 (H): -1.644 0.193 -0.411 -1.214 1.026 -0.295 RESID 172 (Y): 1.673 0.146 -1.037 -0.236 0.096 -0.106 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 145 Average Difference: -0.224 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 173 Average Difference: -0.076 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 153 Average Difference: -0.145 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 160 Average Difference: 0.018 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 143 Average Difference: -0.213 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 113 Average Difference: -0.006 +/- 0.646 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 118.985 3.981 RESID 2 (N): HA 5.175 5.175 5.139 0.036 RESID 2 (N): C 175.200 175.200 174.143 1.057 RESID 2 (N): CA 52.920 52.920 52.864 0.056 RESID 2 (N): CB 40.000 40.000 41.518 -1.518 RESID 2 (N): H 9.392 9.392 8.344 1.048 RESID 3 (M): N 120.660 120.660 121.329 -0.669 RESID 3 (M): HA 5.565 5.565 5.109 0.456 RESID 3 (M): C 174.200 174.200 175.509 -1.309 RESID 3 (M): CA 54.550 54.550 53.978 0.572 RESID 3 (M): CB 34.100 34.100 34.667 -0.568 RESID 3 (M): H 8.745 8.745 9.013 -0.268 RESID 4 (G): N 115.792 115.792 109.792 6.000 RESID 4 (G): C 170.444 170.444 172.230 -1.786 RESID 4 (G): CA 42.887 42.887 43.478 -0.591 RESID 4 (G): H 8.989 8.989 8.924 0.065 RESID 5 (L): N 131.175 131.175 124.898 6.277 RESID 5 (L): HA 6.322 6.322 5.331 0.991 RESID 5 (L): C 175.700 175.700 174.769 0.931 RESID 5 (L): CA 53.320 53.320 53.737 -0.417 RESID 5 (L): CB 44.700 44.700 43.864 0.836 RESID 5 (L): H 8.917 8.917 8.114 0.803 RESID 6 (F): N 125.990 125.990 125.402 0.588 RESID 6 (F): HA 5.738 5.738 5.762 -0.024 RESID 6 (F): C 174.358 174.358 173.461 0.897 RESID 6 (F): CA 55.480 55.480 55.080 0.400 RESID 6 (F): CB 41.050 41.050 41.817 -0.767 RESID 6 (F): H 9.225 9.225 9.399 -0.174 RESID 7 (Y): N 118.040 118.040 117.646 0.394 RESID 7 (Y): HA 5.929 5.929 5.493 0.436 RESID 7 (Y): C 171.690 171.690 173.865 -2.175 RESID 7 (Y): CA 55.460 55.460 56.714 -1.254 RESID 7 (Y): CB 40.800 40.800 40.840 -0.040 RESID 7 (Y): H 8.235 8.235 8.172 0.063 RESID 8 (G): N 106.640 106.640 107.723 -1.083 RESID 8 (G): C 171.682 171.682 173.062 -1.380 RESID 8 (G): CA 44.050 44.050 45.864 -1.814 RESID 8 (G): H 6.996 6.996 8.801 -1.805 RESID 9 (S): N 118.164 118.164 119.902 -1.738 RESID 9 (S): C 174.560 174.560 174.292 0.268 RESID 9 (S): CA 57.140 57.140 56.852 0.288 RESID 9 (S): H 9.680 9.680 8.025 1.655 RESID 17 (A): HA 3.630 3.630 3.964 -0.334 RESID 17 (A): C 177.740 177.740 178.497 -0.757 RESID 17 (A): CA 54.900 54.900 55.592 -0.692 RESID 17 (A): CB 17.790 17.790 18.153 -0.363 RESID 17 (A): H 8.055 8.055 8.745 -0.690 RESID 18 (A): N 120.026 120.026 121.427 -1.401 RESID 18 (A): HA 3.713 3.713 3.930 -0.217 RESID 18 (A): C 179.040 179.040 179.390 -0.350 RESID 18 (A): CA 54.860 54.860 55.519 -0.659 RESID 18 (A): CB 18.200 18.200 17.641 0.559 RESID 18 (A): H 7.015 7.015 7.727 -0.712 RESID 19 (E): N 116.656 116.656 118.626 -1.970 RESID 19 (E): HA 3.580 3.580 3.907 -0.327 RESID 19 (E): C 178.487 178.487 178.817 -0.330 RESID 19 (E): CA 59.670 59.670 59.036 0.634 RESID 19 (E): CB 29.400 29.400 28.614 0.786 RESID 20 (K): N 120.100 120.100 119.634 0.466 RESID 20 (K): HA 4.346 4.346 3.930 0.416 RESID 20 (K): C 175.330 175.330 179.237 -3.907 RESID 20 (K): CA 57.100 57.100 59.780 -2.680 RESID 20 (K): CB 33.000 33.000 32.331 0.669 RESID 21 (I): HA 3.465 3.465 3.646 -0.181 RESID 21 (I): C 177.680 177.680 178.026 -0.346 RESID 21 (I): CA 65.640 65.640 65.637 0.003 RESID 21 (I): CB 38.030 38.030 37.871 0.159 RESID 21 (I): H 8.220 8.220 8.571 -0.351 RESID 22 (R): N 119.433 119.433 119.804 -0.371 RESID 22 (R): HA 3.550 3.550 3.895 -0.345 RESID 22 (R): C 177.268 177.268 178.348 -1.080 RESID 22 (R): CA 59.760 59.760 59.673 0.087 RESID 22 (R): CB 28.900 28.900 30.025 -1.125 RESID 23 (D): N 118.945 118.945 119.182 -0.237 RESID 23 (D): HA 4.342 4.342 4.442 -0.100 RESID 23 (D): C 178.470 178.470 178.925 -0.455 RESID 23 (D): CA 57.450 57.450 57.284 0.166 RESID 23 (D): CB 40.370 40.370 40.856 -0.486 RESID 24 (I): N 121.200 121.200 119.323 1.877 RESID 24 (I): HA 3.734 3.734 3.793 -0.059 RESID 24 (I): C 178.297 178.297 177.912 0.385 RESID 24 (I): CA 64.500 64.500 64.415 0.086 RESID 24 (I): CB 38.740 38.740 38.477 0.263 RESID 24 (I): H 8.160 8.160 7.953 0.207 RESID 25 (I): N 121.166 121.166 117.731 3.435 RESID 25 (I): HA 3.643 3.643 3.878 -0.235 RESID 25 (I): C 176.825 176.825 176.662 0.163 RESID 25 (I): CA 65.890 65.890 63.111 2.779 RESID 25 (I): CB 37.750 37.750 38.783 -1.033 RESID 25 (I): H 8.480 8.480 7.952 0.528 RESID 26 (G): N 109.050 109.050 104.873 4.177 RESID 26 (G): C 173.800 173.800 172.315 1.485 RESID 26 (G): CA 44.400 44.400 44.503 -0.103 RESID 26 (G): H 7.945 7.945 7.715 0.230 RESID 27 (P): HA 4.363 4.363 4.403 -0.040 RESID 27 (P): C 177.157 177.157 177.320 -0.163 RESID 27 (P): CA 64.530 64.530 63.949 0.581 RESID 27 (P): CB 32.000 32.000 32.059 -0.059 RESID 28 (E): N 116.510 116.510 117.060 -0.550 RESID 28 (E): HA 4.260 4.260 4.215 0.045 RESID 28 (E): C 177.000 177.000 176.832 0.168 RESID 28 (E): CA 57.680 57.680 58.087 -0.407 RESID 28 (E): CB 28.620 28.620 29.102 -0.482 RESID 29 (L): N 120.334 120.334 112.983 7.351 RESID 29 (L): HA 4.650 4.650 5.005 -0.355 RESID 29 (L): C 175.676 175.676 175.382 0.294 RESID 29 (L): CA 55.924 55.924 54.846 1.078 RESID 29 (L): CB 44.880 44.880 44.557 0.323 RESID 29 (L): H 7.924 7.924 7.509 0.415 RESID 30 (V): N 118.900 118.900 121.482 -2.582 RESID 30 (V): HA 4.639 4.639 4.821 -0.182 RESID 30 (V): C 174.368 174.368 176.117 -1.749 RESID 30 (V): CA 61.110 61.110 62.051 -0.941 RESID 30 (V): CB 34.500 34.500 33.637 0.863 RESID 30 (V): H 7.486 7.486 7.774 -0.288 RESID 31 (T): N 124.000 124.000 119.759 4.241 RESID 31 (T): HA 4.331 4.331 4.665 -0.334 RESID 31 (T): C 172.670 172.670 172.912 -0.242 RESID 31 (T): CA 61.784 61.784 61.540 0.244 RESID 31 (T): CB 70.483 70.483 71.081 -0.598 RESID 31 (T): H 7.947 7.947 8.399 -0.452 RESID 32 (L): N 127.408 127.408 124.731 2.677 RESID 32 (L): HA 4.637 4.637 4.628 0.009 RESID 32 (L): C 176.425 176.425 177.185 -0.760 RESID 32 (L): CA 54.760 54.760 55.050 -0.290 RESID 32 (L): CB 43.809 43.809 43.023 0.786 RESID 32 (L): H 8.614 8.614 8.494 0.120 RESID 33 (H): N 120.230 120.230 123.885 -3.655 RESID 33 (H): HA 4.420 4.420 4.984 -0.564 RESID 33 (H): C 171.914 171.914 173.955 -2.041 RESID 33 (H): CA 55.300 55.300 54.769 0.531 RESID 33 (H): CB 32.050 32.050 30.491 1.559 RESID 33 (H): H 9.130 9.130 9.139 -0.009 RESID 34 (N): N 123.987 123.987 121.574 2.413 RESID 34 (N): HA 3.600 3.600 4.074 -0.474 RESID 34 (N): C 177.930 177.930 175.827 2.103 RESID 34 (N): CA 51.730 51.730 52.146 -0.416 RESID 34 (N): CB 38.747 38.747 38.413 0.334 RESID 34 (N): H 8.759 8.759 8.087 0.672 RESID 35 (L): N 128.751 128.751 126.194 2.557 RESID 35 (L): HA 4.290 4.290 4.201 0.089 RESID 35 (L): C 177.363 177.363 178.118 -0.755 RESID 35 (L): CA 56.550 56.550 56.349 0.201 RESID 35 (L): CB 42.762 42.762 41.517 1.245 RESID 35 (L): H 8.758 8.758 8.737 0.021 RESID 36 (K): N 120.870 120.870 118.776 2.094 RESID 36 (K): HA 3.933 3.933 4.229 -0.296 RESID 36 (K): C 176.540 176.540 177.057 -0.517 RESID 36 (K): CA 59.260 59.260 58.147 1.113 RESID 36 (K): CB 32.800 32.800 32.551 0.249 RESID 37 (D): N 115.288 115.288 115.734 -0.446 RESID 37 (D): HA 4.747 4.747 4.747 0.000 RESID 37 (D): C 175.500 175.500 176.119 -0.619 RESID 37 (D): CA 54.805 54.805 54.688 0.117 RESID 37 (D): CB 44.650 44.650 43.498 1.151 RESID 38 (D): N 121.550 121.550 121.334 0.216 RESID 38 (D): HA 4.865 4.865 4.898 -0.033 RESID 38 (D): C 174.895 174.895 175.967 -1.072 RESID 38 (D): CA 52.840 52.840 54.188 -1.347 RESID 38 (D): CB 42.240 42.240 42.345 -0.105 RESID 39 (S): N 115.170 115.170 117.990 -2.820 RESID 39 (S): HA 4.600 4.600 4.655 -0.055 RESID 39 (S): C 174.930 174.930 174.360 0.570 RESID 39 (S): CA 54.786 54.786 56.847 -2.061 RESID 39 (S): CB 64.840 64.840 63.400 1.440 RESID 39 (S): H 8.330 8.330 8.681 -0.351 RESID 40 (P): HA 4.000 4.000 4.493 -0.493 RESID 40 (P): C 176.620 176.620 177.986 -1.366 RESID 40 (P): CA 63.870 63.870 64.862 -0.992 RESID 40 (P): CB 31.360 31.360 31.787 -0.427 RESID 41 (K): N 120.913 120.913 117.935 2.978 RESID 41 (K): HA 3.896 3.896 4.171 -0.275 RESID 41 (K): C 179.580 179.580 178.385 1.195 RESID 41 (K): CA 58.000 58.000 57.735 0.265 RESID 41 (K): CB 32.100 32.100 31.179 0.921 RESID 42 (L): N 118.206 118.206 120.640 -2.434 RESID 42 (L): HA 4.025 4.025 3.879 0.146 RESID 42 (L): C 178.630 178.630 178.251 0.379 RESID 42 (L): CA 57.030 57.030 56.855 0.175 RESID 42 (L): CB 41.820 41.820 40.667 1.153 RESID 42 (L): H 7.598 7.598 7.511 0.087 RESID 43 (M): N 118.913 118.913 116.002 2.911 RESID 43 (M): HA 3.760 3.760 4.010 -0.250 RESID 43 (M): C 177.710 177.710 176.886 0.824 RESID 43 (M): CA 59.864 59.864 58.037 1.827 RESID 43 (M): CB 32.680 32.680 32.068 0.612 RESID 43 (M): H 8.180 8.180 7.925 0.255 RESID 44 (E): N 110.906 110.906 116.189 -5.283 RESID 44 (E): HA 3.732 3.732 3.998 -0.266 RESID 44 (E): C 178.120 178.120 179.280 -1.160 RESID 44 (E): CA 59.450 59.450 58.459 0.991 RESID 44 (E): CB 29.800 29.800 29.631 0.169 RESID 45 (Q): N 115.770 115.770 118.057 -2.287 RESID 45 (Q): HA 4.190 4.190 3.939 0.251 RESID 45 (Q): C 175.480 175.480 176.196 -0.716 RESID 45 (Q): CA 56.100 56.100 57.370 -1.270 RESID 45 (Q): CB 28.490 28.490 28.703 -0.213 RESID 45 (Q): H 7.517 7.517 7.233 0.284 RESID 46 (Y): N 117.840 117.840 117.592 0.248 RESID 46 (Y): HA 4.660 4.660 4.375 0.285 RESID 46 (Y): C 175.480 175.480 176.533 -1.053 RESID 46 (Y): CA 58.827 58.827 57.336 1.491 RESID 46 (Y): CB 41.720 41.720 38.420 3.300 RESID 46 (Y): H 6.955 6.955 7.089 -0.134 RESID 47 (D): N 121.540 121.540 122.739 -1.199 RESID 47 (D): HA 4.696 4.696 4.493 0.203 RESID 47 (D): C 175.677 175.677 175.723 -0.046 RESID 47 (D): CA 56.812 56.812 56.869 -0.057 RESID 47 (D): CB 42.978 42.978 41.573 1.405 RESID 48 (V): N 118.666 118.666 117.087 1.579 RESID 48 (V): HA 5.057 5.057 4.938 0.119 RESID 48 (V): C 174.180 174.180 174.297 -0.117 RESID 48 (V): CA 60.000 60.000 61.236 -1.236 RESID 48 (V): CB 36.200 36.200 33.895 2.305 RESID 48 (V): H 7.631 7.631 7.883 -0.252 RESID 49 (L): N 128.300 128.300 127.511 0.789 RESID 49 (L): HA 5.600 5.600 5.122 0.478 RESID 49 (L): C 174.810 174.810 175.107 -0.297 RESID 49 (L): CA 52.230 52.230 54.200 -1.970 RESID 49 (L): CB 45.400 45.400 45.137 0.263 RESID 49 (L): H 9.469 9.469 8.902 0.567 RESID 50 (I): N 124.400 124.400 127.898 -3.498 RESID 50 (I): HA 5.650 5.650 4.461 1.189 RESID 50 (I): C 175.286 175.286 174.412 0.874 RESID 50 (I): CA 59.900 59.900 61.641 -1.741 RESID 50 (I): CB 40.200 40.200 39.511 0.689 RESID 50 (I): H 9.213 9.213 9.317 -0.104 RESID 51 (L): N 127.410 127.410 127.957 -0.547 RESID 51 (L): HA 6.070 6.070 4.520 1.550 RESID 51 (L): C 174.540 174.540 175.627 -1.087 RESID 51 (L): CA 52.950 52.950 53.328 -0.378 RESID 51 (L): CB 43.190 43.190 43.876 -0.686 RESID 51 (L): H 9.256 9.256 8.659 0.597 RESID 52 (G): N 108.290 108.290 110.811 -2.521 RESID 52 (G): C 174.330 174.330 171.252 3.078 RESID 52 (G): CA 44.040 44.040 43.597 0.443 RESID 52 (G): H 8.949 8.949 8.446 0.503 RESID 53 (I): N 124.912 124.912 122.584 2.328 RESID 53 (I): HA 4.175 4.175 4.411 -0.236 RESID 53 (I): C 174.470 174.470 172.470 2.000 RESID 53 (I): CA 55.850 55.850 57.737 -1.887 RESID 53 (I): CB 42.800 42.800 42.044 0.756 RESID 53 (I): H 8.612 8.612 7.276 1.336 RESID 54 (P): HA 4.812 4.812 4.490 0.322 RESID 54 (P): C 174.565 174.565 175.323 -0.758 RESID 54 (P): CA 61.850 61.850 61.769 0.081 RESID 54 (P): CB 32.400 32.400 31.623 0.777 RESID 55 (T): N 116.040 116.040 115.805 0.235 RESID 55 (T): HA 4.522 4.522 4.360 0.162 RESID 55 (T): C 173.990 173.990 172.873 1.117 RESID 55 (T): CA 62.845 62.845 61.824 1.021 RESID 55 (T): CB 70.795 70.795 71.209 -0.414 RESID 55 (T): H 7.663 7.663 8.273 -0.610 RESID 56 (W): N 130.540 130.540 124.741 5.799 RESID 56 (W): CA 54.800 54.800 56.676 -1.876 RESID 56 (W): H 9.075 9.075 8.125 0.950 RESID 58 (F): HA 4.540 4.540 4.341 0.199 RESID 58 (F): C 177.070 177.070 175.895 1.175 RESID 58 (F): CA 55.460 55.460 57.677 -2.217 RESID 58 (F): CB 41.200 41.200 38.600 2.600 RESID 59 (G): N 109.796 109.796 107.812 1.984 RESID 59 (G): CA 45.763 45.763 44.505 1.258 RESID 59 (G): H 8.392 8.392 7.502 0.890 RESID 60 (E): C 175.660 175.660 176.313 -0.653 RESID 61 (I): N 122.380 122.380 118.493 3.887 RESID 61 (I): HA 4.440 4.440 3.228 1.212 RESID 61 (I): CA 62.100 62.100 62.398 -0.298 RESID 61 (I): CB 38.750 38.750 37.094 1.655 RESID 61 (I): H 8.436 8.436 8.212 0.224 RESID 62 (Q): CB 30.570 30.570 30.912 -0.342 RESID 63 (E): HA 4.030 4.030 3.962 0.068 RESID 63 (E): C 177.134 177.134 177.217 -0.083 RESID 63 (E): CA 60.520 60.520 60.306 0.214 RESID 63 (E): CB 29.650 29.650 29.787 -0.137 RESID 64 (D): N 119.630 119.630 117.400 2.230 RESID 64 (D): HA 4.592 4.592 4.493 0.099 RESID 64 (D): C 178.680 178.680 176.822 1.858 RESID 64 (D): CA 57.823 57.823 56.715 1.108 RESID 64 (D): CB 41.100 41.100 40.296 0.804 RESID 65 (W): N 120.535 120.535 121.646 -1.111 RESID 65 (W): HA 4.325 4.325 4.631 -0.306 RESID 65 (W): C 178.684 178.684 177.414 1.270 RESID 65 (W): CA 60.500 60.500 60.184 0.316 RESID 65 (W): CB 30.100 30.100 31.602 -1.502 RESID 65 (W): H 7.416 7.416 7.826 -0.410 RESID 66 (E): N 120.760 120.760 120.784 -0.024 RESID 66 (E): HA 3.820 3.820 4.274 -0.454 RESID 66 (E): C 178.860 178.860 178.932 -0.072 RESID 66 (E): CA 60.100 60.100 59.797 0.303 RESID 66 (E): CB 29.010 29.010 29.629 -0.619 RESID 67 (A): N 118.972 118.972 121.969 -2.997 RESID 67 (A): HA 4.247 4.247 4.215 0.032 RESID 67 (A): C 179.610 179.610 178.999 0.611 RESID 67 (A): CA 54.600 54.600 54.940 -0.340 RESID 67 (A): CB 18.788 18.788 18.863 -0.074 RESID 67 (A): H 7.690 7.690 8.541 -0.851 RESID 68 (V): N 107.530 107.530 111.311 -3.781 RESID 68 (V): HA 4.710 4.710 4.308 0.402 RESID 68 (V): C 176.800 176.800 177.289 -0.489 RESID 68 (V): CA 60.060 60.060 62.670 -2.610 RESID 68 (V): CB 32.600 32.600 32.293 0.307 RESID 68 (V): H 7.240 7.240 7.463 -0.223 RESID 69 (W): N 126.960 126.960 125.079 1.881 RESID 69 (W): HA 4.182 4.182 3.962 0.220 RESID 69 (W): C 178.640 178.640 176.758 1.882 RESID 69 (W): CA 61.300 61.300 62.480 -1.179 RESID 69 (W): CB 31.570 31.570 29.398 2.172 RESID 69 (W): H 7.810 7.810 8.176 -0.366 RESID 70 (D): N 114.644 114.644 116.294 -1.650 RESID 70 (D): HA 4.519 4.519 4.155 0.364 RESID 70 (D): C 178.685 178.685 178.230 0.455 RESID 70 (D): CA 56.000 56.000 56.367 -0.367 RESID 70 (D): CB 39.810 39.810 40.962 -1.151 RESID 71 (Q): N 120.100 120.100 116.949 3.151 RESID 71 (Q): HA 4.190 4.190 4.245 -0.055 RESID 71 (Q): C 178.870 178.870 178.138 0.732 RESID 71 (Q): CA 57.617 57.617 57.022 0.596 RESID 71 (Q): CB 28.820 28.820 29.548 -0.728 RESID 71 (Q): H 7.980 7.980 7.963 0.017 RESID 72 (L): N 117.535 117.535 120.038 -2.503 RESID 72 (L): HA 3.797 3.797 3.940 -0.143 RESID 72 (L): C 178.308 178.308 177.931 0.377 RESID 72 (L): CA 57.340 57.340 57.038 0.302 RESID 72 (L): CB 41.700 41.700 41.500 0.200 RESID 72 (L): H 7.435 7.435 7.680 -0.245 RESID 73 (D): N 115.534 115.534 117.573 -2.039 RESID 73 (D): HA 4.150 4.150 4.400 -0.250 RESID 73 (D): C 177.553 177.553 176.788 0.765 RESID 73 (D): CA 57.350 57.350 56.188 1.162 RESID 73 (D): CB 40.040 40.040 41.633 -1.593 RESID 74 (D): N 117.300 117.300 120.202 -2.902 RESID 74 (D): HA 4.706 4.706 4.472 0.234 RESID 74 (D): C 176.424 176.424 177.239 -0.815 RESID 74 (D): CA 54.170 54.170 55.592 -1.422 RESID 74 (D): CB 41.820 41.820 41.314 0.506 RESID 75 (L): N 118.500 118.500 120.172 -1.672 RESID 75 (L): HA 4.295 4.295 4.155 0.140 RESID 75 (L): C 176.800 176.800 176.668 0.132 RESID 75 (L): CA 54.400 54.400 55.107 -0.707 RESID 75 (L): CB 43.280 43.280 41.794 1.486 RESID 75 (L): H 6.966 6.966 7.314 -0.348 RESID 76 (N): N 123.040 123.040 120.860 2.180 RESID 76 (N): HA 4.862 4.862 4.605 0.257 RESID 76 (N): C 174.927 174.927 174.835 0.092 RESID 76 (N): CA 51.881 51.881 53.514 -1.633 RESID 76 (N): CB 37.510 37.510 38.427 -0.917 RESID 76 (N): H 9.882 9.882 9.001 0.881 RESID 77 (L): N 123.614 123.614 123.550 0.064 RESID 77 (L): HA 4.370 4.370 4.533 -0.163 RESID 77 (L): C 175.110 175.110 176.723 -1.613 RESID 77 (L): CA 52.200 52.200 54.062 -1.863 RESID 77 (L): CB 42.786 42.786 42.637 0.149 RESID 77 (L): H 8.700 8.700 7.870 0.830 RESID 78 (E): N 120.822 120.822 121.489 -0.667 RESID 78 (E): HA 3.900 3.900 4.228 -0.328 RESID 78 (E): C 178.670 178.670 178.048 0.622 RESID 78 (E): CA 58.700 58.700 58.056 0.644 RESID 78 (E): CB 29.467 29.467 29.388 0.079 RESID 79 (G): N 113.160 113.160 112.976 0.184 RESID 79 (G): C 174.523 174.523 174.135 0.388 RESID 79 (G): CA 45.420 45.420 45.375 0.045 RESID 79 (G): H 8.450 8.450 8.471 -0.021 RESID 80 (K): N 120.283 120.283 120.618 -0.335 RESID 80 (K): HA 4.358 4.358 4.321 0.037 RESID 80 (K): C 175.304 175.304 175.943 -0.639 RESID 80 (K): CA 56.890 56.890 56.258 0.632 RESID 80 (K): CB 33.120 33.120 33.822 -0.702 RESID 81 (I): N 122.288 122.288 121.474 0.814 RESID 81 (I): HA 4.806 4.806 4.322 0.484 RESID 81 (I): C 174.750 174.750 175.518 -0.768 RESID 81 (I): CA 59.820 59.820 61.596 -1.776 RESID 81 (I): CB 38.850 38.850 38.375 0.475 RESID 81 (I): H 7.405 7.405 8.004 -0.599 RESID 82 (V): N 127.793 127.793 125.950 1.843 RESID 82 (V): HA 5.280 5.280 5.162 0.118 RESID 82 (V): C 172.680 172.680 174.300 -1.620 RESID 82 (V): CA 60.100 60.100 60.188 -0.088 RESID 82 (V): CB 35.280 35.280 36.099 -0.820 RESID 82 (V): H 8.800 8.800 9.073 -0.273 RESID 83 (A): N 130.911 130.911 128.806 2.105 RESID 83 (A): HA 5.389 5.389 5.858 -0.469 RESID 83 (A): C 175.870 175.870 176.300 -0.430 RESID 83 (A): CA 50.000 50.000 49.222 0.778 RESID 83 (A): CB 23.722 23.722 22.640 1.082 RESID 83 (A): H 9.252 9.252 8.883 0.369 RESID 84 (L): N 124.269 124.269 121.180 3.089 RESID 84 (L): HA 5.508 5.508 5.221 0.287 RESID 84 (L): C 175.490 175.490 175.421 0.069 RESID 84 (L): CA 53.670 53.670 54.478 -0.808 RESID 84 (L): CB 45.000 45.000 45.818 -0.818 RESID 84 (L): H 10.378 10.378 8.881 1.497 RESID 85 (Y): N 115.826 115.826 119.377 -3.551 RESID 85 (Y): HA 4.950 4.950 5.239 -0.289 RESID 85 (Y): C 172.661 172.661 173.452 -0.791 RESID 85 (Y): CA 55.853 55.853 55.289 0.564 RESID 85 (Y): CB 43.200 43.200 41.264 1.936 RESID 85 (Y): H 9.200 9.200 8.658 0.542 RESID 86 (G): N 106.802 106.802 105.094 1.708 RESID 86 (G): C 170.348 170.348 171.029 -0.681 RESID 86 (G): CA 44.687 44.687 44.631 0.056 RESID 86 (G): H 8.752 8.752 8.269 0.483 RESID 87 (L): N 120.860 120.860 121.129 -0.269 RESID 87 (L): HA 5.476 5.476 4.791 0.685 RESID 87 (L): C 177.720 177.720 175.420 2.300 RESID 87 (L): CA 52.630 52.630 52.761 -0.131 RESID 87 (L): CB 45.900 45.900 44.897 1.003 RESID 87 (L): H 6.320 6.320 7.672 -1.352 RESID 88 (G): N 109.910 109.910 110.084 -0.174 RESID 88 (G): C 171.386 171.386 171.470 -0.084 RESID 88 (G): CA 45.710 45.710 45.525 0.185 RESID 88 (G): H 8.320 8.320 8.170 0.150 RESID 89 (D): N 121.580 121.580 118.506 3.074 RESID 89 (D): HA 5.190 5.190 4.976 0.214 RESID 89 (D): C 176.608 176.608 175.936 0.672 RESID 89 (D): CA 52.200 52.200 53.107 -0.907 RESID 89 (D): CB 41.900 41.900 42.778 -0.878 RESID 90 (Q): N 123.900 123.900 124.864 -0.964 RESID 90 (Q): HA 3.645 3.645 3.867 -0.222 RESID 90 (Q): C 173.523 173.523 177.892 -4.369 RESID 90 (Q): CA 58.706 58.706 58.816 -0.110 RESID 90 (Q): CB 28.800 28.800 28.622 0.178 RESID 90 (Q): H 8.726 8.726 8.820 -0.094 RESID 91 (L): N 117.080 117.080 116.565 0.515 RESID 91 (L): HA 4.470 4.470 4.158 0.312 RESID 91 (L): C 179.840 179.840 178.444 1.396 RESID 91 (L): CA 55.800 55.800 55.597 0.203 RESID 91 (L): CB 41.640 41.640 42.032 -0.392 RESID 91 (L): H 7.092 7.092 8.612 -1.520 RESID 92 (G): N 110.460 110.460 106.467 3.993 RESID 92 (G): C 174.824 174.824 175.177 -0.353 RESID 92 (G): CA 46.390 46.390 46.991 -0.601 RESID 92 (G): H 9.243 9.243 7.980 1.263 RESID 93 (Y): N 118.140 118.140 117.002 1.138 RESID 93 (Y): HA 5.173 5.173 4.805 0.368 RESID 93 (Y): C 177.805 177.805 177.679 0.126 RESID 93 (Y): CA 57.430 57.430 57.467 -0.037 RESID 93 (Y): CB 39.300 39.300 39.308 -0.008 RESID 93 (Y): H 7.252 7.252 7.467 -0.215 RESID 94 (G): N 112.455 112.455 108.851 3.604 RESID 94 (G): C 177.740 177.740 176.491 1.249 RESID 94 (G): CA 49.880 49.880 46.985 2.895 RESID 94 (G): H 8.154 8.154 8.473 -0.319 RESID 95 (E): N 123.040 123.040 122.203 0.837 RESID 95 (E): HA 4.000 4.000 4.014 -0.014 RESID 95 (E): C 175.145 175.145 176.748 -1.603 RESID 95 (E): CA 57.950 57.950 59.160 -1.210 RESID 95 (E): CB 27.400 27.400 28.992 -1.592 RESID 96 (W): N 118.000 118.000 115.778 2.222 RESID 96 (W): HA 5.213 5.213 4.997 0.216 RESID 96 (W): C 176.616 176.616 175.807 0.809 RESID 96 (W): CA 57.120 57.120 55.660 1.460 RESID 96 (W): CB 29.970 29.970 28.241 1.729 RESID 96 (W): H 7.785 7.785 7.884 -0.099 RESID 97 (F): N 123.268 123.268 122.383 0.885 RESID 97 (F): HA 4.660 4.660 4.403 0.257 RESID 97 (F): CA 58.742 58.742 59.792 -1.050 RESID 97 (F): CB 40.835 40.835 39.958 0.877 RESID 97 (F): H 7.054 7.054 7.695 -0.641 RESID 98 (L): HA 3.440 3.440 3.475 -0.035 RESID 98 (L): C 176.613 176.613 177.058 -0.445 RESID 98 (L): CA 56.000 56.000 55.238 0.762 RESID 98 (L): CB 38.600 38.600 39.384 -0.784 RESID 98 (L): H 8.584 8.584 8.267 0.317 RESID 99 (D): N 123.268 123.268 120.293 2.975 RESID 99 (D): HA 3.965 3.965 4.312 -0.347 RESID 99 (D): C 178.876 178.876 177.094 1.782 RESID 99 (D): CA 59.260 59.260 57.598 1.662 RESID 99 (D): CB 40.350 40.350 41.169 -0.819 RESID 100 (A): N 119.124 119.124 120.706 -1.582 RESID 100 (A): HA 3.822 3.822 3.931 -0.109 RESID 100 (A): C 178.490 178.490 178.899 -0.409 RESID 100 (A): CA 55.100 55.100 54.752 0.348 RESID 100 (A): CB 19.700 19.700 18.248 1.452 RESID 100 (A): H 8.400 8.400 7.650 0.750 RESID 101 (L): N 118.687 118.687 120.243 -1.556 RESID 101 (L): HA 3.674 3.674 3.923 -0.249 RESID 101 (L): C 179.050 179.050 178.696 0.354 RESID 101 (L): CA 57.800 57.800 57.154 0.646 RESID 101 (L): CB 42.650 42.650 41.597 1.053 RESID 101 (L): H 6.518 6.518 7.413 -0.895 RESID 102 (G): N 104.410 104.410 106.365 -1.955 RESID 102 (G): C 176.056 176.056 175.788 0.268 RESID 102 (G): CA 47.750 47.750 47.224 0.526 RESID 102 (G): H 7.712 7.712 8.081 -0.369 RESID 103 (M): N 120.550 120.550 122.282 -1.732 RESID 103 (M): HA 4.256 4.256 4.344 -0.088 RESID 103 (M): C 179.650 179.650 178.320 1.330 RESID 103 (M): CA 59.450 59.450 59.013 0.437 RESID 103 (M): CB 32.300 32.300 32.688 -0.388 RESID 103 (M): H 8.485 8.485 8.143 0.342 RESID 104 (L): N 123.480 123.480 119.126 4.354 RESID 104 (L): HA 4.061 4.061 4.380 -0.319 RESID 104 (L): C 177.750 177.750 178.332 -0.582 RESID 104 (L): CA 58.100 58.100 57.097 1.003 RESID 104 (L): CB 41.450 41.450 41.218 0.232 RESID 104 (L): H 8.392 8.392 7.775 0.617 RESID 105 (H): N 119.570 119.570 120.180 -0.610 RESID 105 (H): HA 3.852 3.852 4.216 -0.364 RESID 105 (H): C 177.550 177.550 177.227 0.323 RESID 105 (H): CA 61.000 61.000 60.628 0.372 RESID 105 (H): CB 28.820 28.820 29.835 -1.015 RESID 105 (H): H 8.247 8.247 8.301 -0.054 RESID 106 (D): N 119.780 119.780 119.590 0.190 RESID 106 (D): HA 4.333 4.333 4.345 -0.012 RESID 106 (D): C 179.410 179.410 178.091 1.319 RESID 106 (D): CA 57.800 57.800 57.350 0.450 RESID 106 (D): CB 40.600 40.600 41.161 -0.561 RESID 107 (K): N 121.660 121.660 119.362 2.298 RESID 107 (K): HA 4.100 4.100 4.066 0.034 RESID 107 (K): C 178.316 178.316 178.925 -0.609 RESID 107 (K): CA 58.750 58.750 59.029 -0.279 RESID 107 (K): CB 31.850 31.850 32.599 -0.749 RESID 108 (L): N 116.050 116.050 117.302 -1.252 RESID 108 (L): HA 4.010 4.010 4.436 -0.426 RESID 108 (L): C 179.050 179.050 179.075 -0.025 RESID 108 (L): CA 56.240 56.240 55.997 0.243 RESID 108 (L): CB 41.800 41.800 42.010 -0.210 RESID 108 (L): H 8.072 8.072 7.977 0.095 RESID 109 (S): N 116.280 116.280 116.487 -0.207 RESID 109 (S): HA 4.300 4.300 4.502 -0.202 RESID 109 (S): C 175.848 175.848 176.222 -0.374 RESID 109 (S): CA 62.410 62.410 62.008 0.402 RESID 109 (S): CB 62.850 62.850 62.901 -0.051 RESID 109 (S): H 8.366 8.366 8.249 0.117 RESID 110 (T): N 110.416 110.416 111.536 -1.120 RESID 110 (T): HA 4.614 4.614 4.416 0.198 RESID 110 (T): C 175.675 175.675 175.360 0.315 RESID 110 (T): CA 62.030 62.030 63.807 -1.777 RESID 110 (T): CB 68.810 68.810 68.743 0.067 RESID 110 (T): H 7.185 7.185 7.942 -0.757 RESID 111 (K): N 120.090 120.090 120.625 -0.535 RESID 111 (K): HA 4.513 4.513 4.464 0.049 RESID 111 (K): C 176.814 176.814 176.549 0.265 RESID 111 (K): CA 55.730 55.730 55.721 0.009 RESID 111 (K): CB 30.930 30.930 32.546 -1.616 RESID 112 (G): N 107.540 107.540 108.105 -0.565 RESID 112 (G): C 176.223 176.223 174.099 2.124 RESID 112 (G): CA 46.926 46.926 45.391 1.535 RESID 112 (G): H 8.315 8.315 7.643 0.672 RESID 113 (V): N 113.536 113.536 114.400 -0.864 RESID 113 (V): HA 4.494 4.494 4.415 0.079 RESID 113 (V): C 174.560 174.560 174.621 -0.061 RESID 113 (V): CA 59.550 59.550 60.418 -0.868 RESID 113 (V): CB 32.800 32.800 32.465 0.335 RESID 113 (V): H 6.835 6.835 6.975 -0.140 RESID 114 (K): N 122.920 122.920 121.381 1.539 RESID 114 (K): HA 4.494 4.494 4.468 0.026 RESID 114 (K): C 174.925 174.925 174.679 0.246 RESID 114 (K): CA 54.280 54.280 54.353 -0.073 RESID 114 (K): CB 33.630 33.630 34.004 -0.374 RESID 115 (F): N 123.140 123.140 124.096 -0.956 RESID 115 (F): HA 5.700 5.700 5.363 0.337 RESID 115 (F): C 177.580 177.580 176.443 1.137 RESID 115 (F): CA 58.677 58.677 57.004 1.673 RESID 115 (F): CB 41.120 41.120 40.051 1.069 RESID 115 (F): H 8.506 8.506 8.608 -0.102 RESID 116 (V): N 115.737 115.737 117.867 -2.130 RESID 116 (V): HA 4.478 4.478 4.432 0.046 RESID 116 (V): C 175.300 175.300 176.277 -0.977 RESID 116 (V): CA 58.877 58.877 59.948 -1.071 RESID 116 (V): CB 34.120 34.120 33.799 0.321 RESID 116 (V): H 8.860 8.860 9.029 -0.169 RESID 117 (G): N 108.137 108.137 109.915 -1.778 RESID 117 (G): C 176.110 176.110 175.231 0.879 RESID 117 (G): CA 47.500 47.500 45.589 1.911 RESID 117 (G): H 9.838 9.838 9.514 0.324 RESID 118 (Y): N 120.380 120.380 120.334 0.046 RESID 118 (Y): HA 4.970 4.970 4.784 0.186 RESID 118 (Y): C 177.630 177.630 175.851 1.779 RESID 118 (Y): CA 55.800 55.800 58.084 -2.284 RESID 118 (Y): CB 35.970 35.970 38.891 -2.921 RESID 118 (Y): H 8.652 8.652 8.053 0.599 RESID 119 (W): N 126.040 126.040 122.531 3.509 RESID 119 (W): HA 6.021 6.021 5.190 0.831 RESID 119 (W): C 173.000 173.000 173.517 -0.517 RESID 119 (W): CA 53.820 53.820 53.986 -0.166 RESID 119 (W): CB 36.050 36.050 33.650 2.400 RESID 119 (W): H 8.070 8.070 8.721 -0.651 RESID 120 (P): HA 4.784 4.784 4.456 0.328 RESID 120 (P): C 176.870 176.870 176.394 0.476 RESID 120 (P): CA 63.780 63.780 63.509 0.271 RESID 120 (P): CB 31.990 31.990 32.051 -0.061 RESID 121 (T): N 109.310 109.310 114.263 -4.953 RESID 121 (T): HA 4.073 4.073 4.136 -0.063 RESID 121 (T): C 176.324 176.324 174.731 1.593 RESID 121 (T): CA 61.250 61.250 62.688 -1.438 RESID 121 (T): CB 69.730 69.730 69.018 0.712 RESID 121 (T): H 7.370 7.370 8.632 -1.262 RESID 122 (E): N 123.937 123.937 120.916 3.021 RESID 122 (E): HA 4.224 4.224 3.965 0.259 RESID 122 (E): C 177.737 177.737 177.843 -0.106 RESID 122 (E): CA 58.200 58.200 57.517 0.683 RESID 122 (E): CB 29.800 29.800 29.621 0.179 RESID 123 (G): N 114.563 114.563 110.669 3.894 RESID 123 (G): C 173.783 173.783 173.112 0.671 RESID 123 (G): CA 45.380 45.380 45.437 -0.057 RESID 123 (G): H 9.144 9.144 8.900 0.244 RESID 124 (Y): N 118.800 118.800 120.435 -1.635 RESID 124 (Y): HA 5.218 5.218 4.730 0.488 RESID 124 (Y): C 175.673 175.673 173.304 2.369 RESID 124 (Y): CA 56.950 56.950 56.575 0.375 RESID 124 (Y): CB 41.100 41.100 41.146 -0.046 RESID 124 (Y): H 7.895 7.895 7.610 0.285 RESID 125 (E): N 124.790 124.790 120.201 4.589 RESID 125 (E): HA 4.685 4.685 3.722 0.963 RESID 125 (E): C 172.877 172.877 173.561 -0.684 RESID 125 (E): CA 55.700 55.700 54.435 1.265 RESID 125 (E): CB 31.340 31.340 32.398 -1.058 RESID 126 (F): N 118.670 118.670 116.172 2.498 RESID 126 (F): HA 4.841 4.841 4.706 0.135 RESID 126 (F): C 173.800 173.800 174.221 -0.421 RESID 126 (F): CA 56.950 56.950 56.683 0.267 RESID 126 (F): CB 40.300 40.300 40.041 0.259 RESID 126 (F): H 7.645 7.645 7.134 0.511 RESID 127 (T): N 107.038 107.038 114.162 -7.124 RESID 127 (T): HA 4.370 4.370 4.448 -0.078 RESID 127 (T): C 175.100 175.100 175.222 -0.122 RESID 127 (T): CA 61.080 61.080 61.312 -0.232 RESID 127 (T): CB 70.500 70.500 70.531 -0.031 RESID 127 (T): H 7.306 7.306 8.555 -1.249 RESID 128 (S): N 118.150 118.150 119.904 -1.754 RESID 128 (S): HA 4.650 4.650 4.686 -0.036 RESID 128 (S): C 175.760 175.760 174.665 1.095 RESID 128 (S): CA 55.813 55.813 56.492 -0.679 RESID 128 (S): CB 65.300 65.300 64.260 1.040 RESID 128 (S): H 7.354 7.354 7.870 -0.516 RESID 129 (P): HA 4.764 4.764 4.627 0.137 RESID 129 (P): C 178.860 178.860 177.637 1.223 RESID 129 (P): CA 62.728 62.728 64.115 -1.387 RESID 129 (P): CB 32.400 32.400 32.428 -0.028 RESID 130 (K): N 122.158 122.158 120.026 2.132 RESID 130 (K): HA 4.210 4.210 4.126 0.084 RESID 130 (K): C 176.890 176.890 176.000 0.890 RESID 130 (K): CA 61.375 61.375 61.027 0.348 RESID 130 (K): CB 30.350 30.350 31.259 -0.909 RESID 131 (P): HA 4.533 4.533 4.473 0.060 RESID 131 (P): C 173.810 173.810 175.478 -1.668 RESID 131 (P): CA 64.510 64.510 62.770 1.740 RESID 131 (P): CB 31.745 31.745 31.337 0.408 RESID 132 (V): N 114.480 114.480 114.530 -0.050 RESID 132 (V): HA 5.158 5.158 5.081 0.077 RESID 132 (V): C 175.137 175.137 174.230 0.907 RESID 132 (V): CA 59.800 59.800 59.519 0.281 RESID 132 (V): CB 34.780 34.780 35.764 -0.984 RESID 132 (V): H 6.716 6.716 7.592 -0.876 RESID 133 (I): N 120.670 120.670 113.638 7.032 RESID 133 (I): HA 4.392 4.392 4.541 -0.149 RESID 133 (I): C 175.485 175.485 175.091 0.394 RESID 133 (I): CA 60.000 60.000 59.161 0.839 RESID 133 (I): CB 42.020 42.020 41.275 0.745 RESID 133 (I): H 8.740 8.740 8.343 0.397 RESID 134 (A): N 122.454 122.454 122.920 -0.466 RESID 134 (A): HA 3.953 3.953 3.929 0.024 RESID 134 (A): C 178.387 178.387 177.417 0.970 RESID 134 (A): CA 53.050 53.050 53.366 -0.316 RESID 134 (A): CB 16.982 16.982 17.214 -0.232 RESID 134 (A): H 8.490 8.490 8.574 -0.084 RESID 135 (D): N 117.310 117.310 116.612 0.698 RESID 135 (D): HA 4.244 4.244 4.312 -0.068 RESID 135 (D): C 176.390 176.390 176.853 -0.463 RESID 135 (D): CA 55.120 55.120 54.415 0.705 RESID 135 (D): CB 39.865 39.865 40.024 -0.159 RESID 136 (G): N 104.336 104.336 103.784 0.552 RESID 136 (G): C 174.940 174.940 175.365 -0.425 RESID 136 (G): CA 45.150 45.150 45.316 -0.166 RESID 136 (G): H 7.592 7.592 7.985 -0.393 RESID 137 (Q): N 118.675 118.675 119.094 -0.419 RESID 137 (Q): HA 4.062 4.062 4.365 -0.303 RESID 137 (Q): C 176.420 176.420 175.238 1.182 RESID 137 (Q): CA 57.760 57.760 56.590 1.170 RESID 137 (Q): CB 30.400 30.400 29.890 0.510 RESID 137 (Q): H 7.843 7.843 7.746 0.097 RESID 138 (L): N 118.160 118.160 119.031 -0.871 RESID 138 (L): HA 4.961 4.961 4.505 0.456 RESID 138 (L): C 175.700 175.700 174.205 1.495 RESID 138 (L): CA 53.705 53.705 54.516 -0.811 RESID 138 (L): CB 46.480 46.480 46.172 0.308 RESID 138 (L): H 7.356 7.356 7.274 0.082 RESID 139 (F): N 119.060 119.060 121.699 -2.639 RESID 139 (F): HA 5.344 5.344 4.959 0.385 RESID 139 (F): C 178.850 178.850 177.510 1.340 RESID 139 (F): CA 56.670 56.670 57.426 -0.756 RESID 139 (F): CB 43.652 43.652 39.926 3.726 RESID 139 (F): H 10.026 10.026 9.216 0.810 RESID 140 (V): N 109.905 109.905 117.819 -7.914 RESID 140 (V): HA 3.500 3.500 3.451 0.049 RESID 140 (V): C 172.860 172.860 175.288 -2.428 RESID 140 (V): CA 61.812 61.812 62.108 -0.296 RESID 140 (V): CB 30.250 30.250 31.072 -0.822 RESID 140 (V): H 7.550 7.550 8.513 -0.963 RESID 141 (G): N 106.600 106.600 107.042 -0.442 RESID 141 (G): C 171.350 171.350 172.929 -1.579 RESID 141 (G): CA 45.460 45.460 44.286 1.174 RESID 141 (G): H 7.052 7.052 7.329 -0.277 RESID 142 (L): N 117.820 117.820 119.905 -2.085 RESID 142 (L): HA 4.962 4.962 3.634 1.328 RESID 142 (L): CA 55.600 55.600 54.247 1.353 RESID 142 (L): CB 37.930 37.930 42.042 -4.112 RESID 142 (L): H 7.643 7.643 8.065 -0.422 RESID 143 (A): HA 4.220 4.220 4.157 0.063 RESID 143 (A): C 175.505 175.505 176.144 -0.639 RESID 143 (A): CA 49.600 49.600 50.909 -1.309 RESID 143 (A): CB 23.330 23.330 19.616 3.714 RESID 144 (L): N 124.960 124.960 123.451 1.509 RESID 144 (L): HA 4.780 4.780 4.673 0.107 RESID 144 (L): C 174.700 174.700 175.134 -0.434 RESID 144 (L): CA 52.790 52.790 53.078 -0.288 RESID 144 (L): CB 45.300 45.300 45.097 0.203 RESID 144 (L): H 8.583 8.583 8.225 0.358 RESID 145 (D): N 119.100 119.100 118.413 0.687 RESID 145 (D): HA 5.422 5.422 5.261 0.161 RESID 145 (D): C 176.180 176.180 175.358 0.822 RESID 145 (D): CA 53.600 53.600 53.255 0.345 RESID 145 (D): CB 43.180 43.180 44.556 -1.376 RESID 147 (T): HA 4.093 4.093 4.572 -0.479 RESID 147 (T): C 175.858 175.858 175.369 0.489 RESID 147 (T): CA 66.400 66.400 63.476 2.924 RESID 147 (T): CB 69.400 69.400 70.708 -1.308 RESID 147 (T): H 8.745 8.745 8.725 0.020 RESID 148 (N): N 115.408 115.408 119.596 -4.188 RESID 148 (N): HA 5.010 5.010 4.670 0.340 RESID 148 (N): C 175.750 175.750 175.845 -0.095 RESID 148 (N): CA 53.400 53.400 55.203 -1.803 RESID 148 (N): CB 41.900 41.900 39.434 2.466 RESID 148 (N): H 8.975 8.975 8.638 0.337 RESID 149 (Q): N 117.900 117.900 116.519 1.381 RESID 149 (Q): HA 4.936 4.936 4.474 0.462 RESID 149 (Q): C 178.280 178.280 176.656 1.624 RESID 149 (Q): CA 53.730 53.730 55.572 -1.842 RESID 149 (Q): CB 29.790 29.790 28.970 0.820 RESID 149 (Q): H 7.430 7.430 8.898 -1.468 RESID 150 (Y): N 121.060 121.060 120.961 0.099 RESID 150 (Y): HA 4.671 4.671 4.240 0.431 RESID 150 (Y): C 178.680 178.680 177.006 1.674 RESID 150 (Y): CA 57.930 57.930 58.892 -0.962 RESID 150 (Y): CB 38.860 38.860 36.699 2.162 RESID 150 (Y): H 8.115 8.115 8.349 -0.234 RESID 151 (D): N 121.175 121.175 120.253 0.922 RESID 151 (D): CA 57.000 57.000 56.196 0.805 RESID 151 (D): CB 42.000 42.000 40.495 1.505 RESID 152 (L): HA 4.590 4.590 4.814 -0.224 RESID 152 (L): C 178.300 178.300 177.070 1.230 RESID 152 (L): CA 54.788 54.788 54.683 0.105 RESID 152 (L): CB 42.200 42.200 42.692 -0.492 RESID 153 (S): N 116.170 116.170 119.183 -3.013 RESID 153 (S): HA 3.911 3.911 4.033 -0.122 RESID 153 (S): CA 63.400 63.400 62.907 0.493 RESID 153 (S): CB 63.200 63.200 62.958 0.242 RESID 153 (S): H 7.378 7.378 7.589 -0.211 RESID 154 (D): N 121.640 121.640 120.493 1.147 RESID 154 (D): HA 4.240 4.240 4.242 -0.002 RESID 154 (D): CA 59.300 59.300 57.874 1.426 RESID 154 (D): CB 40.000 40.000 40.634 -0.634 RESID 155 (E): HA 4.170 4.170 3.992 0.178 RESID 155 (E): C 179.420 179.420 178.636 0.784 RESID 155 (E): CA 59.200 59.200 59.471 -0.271 RESID 155 (E): CB 29.480 29.480 29.567 -0.087 RESID 156 (R): N 121.230 121.230 118.870 2.360 RESID 156 (R): HA 4.276 4.276 4.303 -0.027 RESID 156 (R): C 177.350 177.350 179.181 -1.831 RESID 156 (R): CA 59.950 59.950 58.098 1.852 RESID 156 (R): CB 31.100 31.100 29.382 1.718 RESID 157 (I): N 118.190 118.190 120.791 -2.601 RESID 157 (I): HA 3.430 3.430 3.566 -0.136 RESID 157 (I): C 178.480 178.480 178.319 0.161 RESID 157 (I): CA 66.560 66.560 65.672 0.888 RESID 157 (I): CB 38.480 38.480 37.504 0.976 RESID 157 (I): H 8.705 8.705 8.307 0.398 RESID 158 (Q): N 119.975 119.975 120.512 -0.537 RESID 158 (Q): HA 3.956 3.956 3.885 0.071 RESID 158 (Q): C 178.730 178.730 178.340 0.390 RESID 158 (Q): CA 60.700 60.700 59.712 0.988 RESID 158 (Q): CB 28.482 28.482 28.479 0.003 RESID 158 (Q): H 8.262 8.262 8.480 -0.218 RESID 159 (S): N 115.466 115.466 115.380 0.086 RESID 159 (S): HA 4.446 4.446 4.253 0.193 RESID 159 (S): C 177.320 177.320 176.983 0.337 RESID 159 (S): CA 63.500 63.500 61.370 2.130 RESID 159 (S): CB 63.818 63.818 63.062 0.756 RESID 159 (S): H 8.440 8.440 8.301 0.139 RESID 160 (W): N 126.784 126.784 124.996 1.788 RESID 160 (W): HA 4.454 4.454 4.514 -0.060 RESID 160 (W): C 177.934 177.934 177.684 0.250 RESID 160 (W): CA 62.745 62.745 62.150 0.595 RESID 160 (W): CB 29.350 29.350 29.220 0.130 RESID 160 (W): H 9.243 9.243 8.096 1.147 RESID 161 (C): N 116.395 116.395 117.970 -1.575 RESID 161 (C): HA 3.886 3.886 3.716 0.170 RESID 161 (C): C 176.245 176.245 177.114 -0.869 RESID 161 (C): CA 65.300 65.300 64.404 0.896 RESID 161 (C): CB 27.723 27.723 27.196 0.527 RESID 161 (C): H 8.845 8.845 8.998 -0.153 RESID 162 (E): N 118.030 118.030 119.371 -1.341 RESID 162 (E): HA 3.920 3.920 3.896 0.024 RESID 162 (E): C 178.700 178.700 178.820 -0.120 RESID 162 (E): CA 59.800 59.800 59.490 0.310 RESID 162 (E): CB 29.500 29.500 29.223 0.277 RESID 163 (Q): N 120.650 120.650 119.813 0.837 RESID 163 (Q): HA 4.173 4.173 4.102 0.071 RESID 163 (Q): C 179.700 179.700 178.511 1.189 RESID 163 (Q): CA 59.688 59.688 58.991 0.697 RESID 163 (Q): CB 28.900 28.900 28.922 -0.022 RESID 163 (Q): H 8.148 8.148 7.759 0.389 RESID 164 (I): N 114.836 114.836 117.376 -2.540 RESID 164 (I): HA 4.060 4.060 3.630 0.430 RESID 164 (I): C 178.676 178.676 177.675 1.001 RESID 164 (I): CA 66.160 66.160 64.496 1.664 RESID 164 (I): CB 37.630 37.630 37.312 0.318 RESID 164 (I): H 8.958 8.958 8.195 0.763 RESID 165 (L): N 123.700 123.700 119.774 3.926 RESID 165 (L): HA 4.100 4.100 3.998 0.102 RESID 165 (L): C 180.548 180.548 178.409 2.139 RESID 165 (L): CA 58.150 58.150 58.669 -0.519 RESID 165 (L): CB 41.130 41.130 41.140 -0.010 RESID 165 (L): H 7.830 7.830 7.959 -0.129 RESID 166 (N): N 120.160 120.160 118.234 1.926 RESID 166 (N): HA 4.570 4.570 4.356 0.214 RESID 166 (N): C 175.690 175.690 177.429 -1.739 RESID 166 (N): CA 55.946 55.946 56.911 -0.965 RESID 166 (N): CB 38.480 38.480 38.150 0.330 RESID 166 (N): H 7.706 7.706 7.524 0.182 RESID 167 (E): N 121.286 121.286 120.378 0.908 RESID 167 (E): HA 4.104 4.104 4.388 -0.284 RESID 167 (E): C 180.520 180.520 178.322 2.198 RESID 167 (E): CA 59.920 59.920 58.860 1.060 RESID 167 (E): CB 30.925 30.925 29.788 1.137 RESID 168 (M): N 118.622 118.622 115.983 2.639 RESID 168 (M): HA 3.996 3.996 4.901 -0.905 RESID 168 (M): C 176.856 176.856 178.513 -1.657 RESID 168 (M): CA 59.500 59.500 58.450 1.050 RESID 168 (M): CB 33.700 33.700 33.321 0.379 RESID 168 (M): H 8.723 8.723 8.328 0.395 RESID 169 (A): N 121.760 121.760 123.410 -1.650 RESID 169 (A): HA 4.156 4.156 4.343 -0.187 RESID 169 (A): C 179.790 179.790 179.652 0.138 RESID 169 (A): CA 54.800 54.800 54.360 0.440 RESID 169 (A): CB 18.220 18.220 18.822 -0.602 RESID 169 (A): H 7.494 7.494 7.987 -0.493 RESID 170 (E): N 116.970 116.970 118.475 -1.505 RESID 170 (E): HA 4.091 4.091 3.933 0.158 RESID 170 (E): C 177.745 177.745 178.856 -1.111 RESID 170 (E): CA 58.000 58.000 58.961 -0.961 RESID 170 (E): CB 29.730 29.730 28.911 0.819 RESID 171 (H): N 118.150 118.150 117.912 0.238 RESID 171 (H): HA 4.470 4.470 4.292 0.178 RESID 171 (H): C 175.848 175.848 175.636 0.212 RESID 171 (H): CA 57.600 57.600 58.029 -0.429 RESID 171 (H): CB 30.800 30.800 29.861 0.939 RESID 171 (H): H 7.717 7.717 7.579 0.138 RESID 172 (Y): N 119.483 119.483 115.948 3.535 RESID 172 (Y): HA 4.591 4.591 4.629 -0.038 RESID 172 (Y): C 174.590 174.590 174.975 -0.385 RESID 172 (Y): CA 57.813 57.813 57.244 0.569 RESID 172 (Y): CB 38.900 38.900 38.752 0.148 RESID 172 (Y): H 7.778 7.778 8.082 -0.304 N HA C CA CB H RESID 3 (M): -0.669 0.456 -1.309 0.572 -0.568 -0.268 RESID 4 (G): 6.000 ----- -1.786 -0.591 ----- 0.065 RESID 5 (L): 6.277 0.991 0.931 -0.417 0.836 0.803 RESID 6 (F): 0.588 -0.024 0.897 0.400 -0.767 -0.174 RESID 7 (Y): 0.394 0.436 -2.175 -1.254 -0.040 0.063 RESID 8 (G): -1.083 ----- -1.380 -1.814 ----- -1.805 RESID 9 (S): -1.738 ----- 0.268 0.288 ----- 1.655 RESID 17 (A): ----- -0.334 -0.757 -0.692 -0.363 -0.690 RESID 18 (A): -1.401 -0.217 -0.350 -0.659 0.559 -0.712 RESID 19 (E): -1.970 -0.327 -0.330 0.634 0.786 ----- RESID 20 (K): 0.466 0.416 -3.907 -2.680 0.669 ----- RESID 21 (I): ----- -0.181 -0.346 0.003 0.159 -0.351 RESID 22 (R): -0.371 -0.345 -1.080 0.087 -1.125 ----- RESID 23 (D): -0.237 -0.100 -0.455 0.166 -0.486 ----- RESID 24 (I): 1.877 -0.059 0.385 0.086 0.263 0.207 RESID 25 (I): 3.435 -0.235 0.163 2.779 -1.033 0.528 RESID 26 (G): 4.177 ----- 1.485 -0.103 ----- 0.230 RESID 27 (P): ----- -0.040 -0.163 0.581 -0.059 ----- RESID 28 (E): -0.550 0.045 0.168 -0.407 -0.482 ----- RESID 29 (L): 7.351 -0.355 0.294 1.078 0.323 0.415 RESID 30 (V): -2.582 -0.182 -1.749 -0.941 0.863 -0.288 RESID 31 (T): 4.241 -0.334 -0.242 0.244 -0.598 -0.452 RESID 32 (L): 2.677 0.009 -0.760 -0.290 0.786 0.120 RESID 33 (H): -3.655 -0.564 -2.041 0.531 1.559 -0.009 RESID 34 (N): 2.413 -0.474 2.103 -0.416 0.334 0.672 RESID 35 (L): 2.557 0.089 -0.755 0.201 1.245 0.021 RESID 36 (K): 2.094 -0.296 -0.517 1.113 0.249 ----- RESID 37 (D): -0.446 0.000 -0.619 0.117 1.151 ----- RESID 38 (D): 0.216 -0.033 -1.072 -1.347 -0.105 ----- RESID 39 (S): -2.820 -0.055 0.570 -2.061 1.440 -0.351 RESID 40 (P): ----- -0.493 -1.366 -0.992 -0.427 ----- RESID 41 (K): 2.978 -0.275 1.195 0.265 0.921 ----- RESID 42 (L): -2.434 0.146 0.379 0.175 1.153 0.087 RESID 43 (M): 2.911 -0.250 0.824 1.827 0.612 0.255 RESID 44 (E): -5.283 -0.266 -1.160 0.991 0.169 ----- RESID 45 (Q): -2.287 0.251 -0.716 -1.270 -0.213 0.284 RESID 46 (Y): 0.248 0.285 -1.053 1.491 3.300 -0.134 RESID 47 (D): -1.199 0.203 -0.046 -0.057 1.405 ----- RESID 48 (V): 1.579 0.119 -0.117 -1.236 2.305 -0.252 RESID 49 (L): 0.789 0.478 -0.297 -1.970 0.263 0.567 RESID 50 (I): -3.498 1.189 0.874 -1.741 0.689 -0.104 RESID 51 (L): -0.547 1.550 -1.087 -0.378 -0.686 0.597 RESID 52 (G): -2.521 ----- 3.078 0.443 ----- 0.503 RESID 53 (I): 2.328 -0.236 2.000 -1.887 0.756 1.336 RESID 54 (P): ----- 0.322 -0.758 0.081 0.777 ----- RESID 55 (T): 0.235 0.162 1.117 1.021 -0.414 -0.610 RESID 56 (W): 5.799 ----- ----- -1.876 ----- 0.950 RESID 58 (F): ----- 0.199 1.175 -2.217 2.600 ----- RESID 59 (G): 1.984 ----- ----- 1.258 ----- 0.890 RESID 60 (E): ----- ----- -0.653 ----- ----- ----- RESID 61 (I): 3.887 1.212 ----- -0.298 1.655 0.224 RESID 62 (Q): ----- ----- ----- ----- -0.342 ----- RESID 63 (E): ----- 0.068 -0.083 0.214 -0.137 ----- RESID 64 (D): 2.230 0.099 1.858 1.108 0.804 ----- RESID 65 (W): -1.111 -0.306 1.270 0.316 -1.502 -0.410 RESID 66 (E): -0.024 -0.454 -0.072 0.303 -0.619 ----- RESID 67 (A): -2.997 0.032 0.611 -0.340 -0.074 -0.851 RESID 68 (V): -3.781 0.402 -0.489 -2.610 0.307 -0.223 RESID 69 (W): 1.881 0.220 1.882 -1.179 2.172 -0.366 RESID 70 (D): -1.650 0.364 0.455 -0.367 -1.151 ----- RESID 71 (Q): 3.151 -0.055 0.732 0.596 -0.728 0.017 RESID 72 (L): -2.503 -0.143 0.377 0.302 0.200 -0.245 RESID 73 (D): -2.039 -0.250 0.765 1.162 -1.593 ----- RESID 74 (D): -2.902 0.234 -0.815 -1.422 0.506 ----- RESID 75 (L): -1.672 0.140 0.132 -0.707 1.486 -0.348 RESID 76 (N): 2.180 0.257 0.092 -1.633 -0.917 0.881 RESID 77 (L): 0.064 -0.163 -1.613 -1.863 0.149 0.830 RESID 78 (E): -0.667 -0.328 0.622 0.644 0.079 ----- RESID 79 (G): 0.184 ----- 0.388 0.045 ----- -0.021 RESID 80 (K): -0.335 0.037 -0.639 0.632 -0.702 ----- RESID 81 (I): 0.814 0.484 -0.768 -1.776 0.475 -0.599 RESID 82 (V): 1.843 0.118 -1.620 -0.088 -0.820 -0.273 RESID 83 (A): 2.105 -0.469 -0.430 0.778 1.082 0.369 RESID 84 (L): 3.089 0.287 0.069 -0.808 -0.818 1.497 RESID 85 (Y): -3.551 -0.289 -0.791 0.564 1.936 0.542 RESID 86 (G): 1.708 ----- -0.681 0.056 ----- 0.483 RESID 87 (L): -0.269 0.685 2.300 -0.131 1.003 -1.352 RESID 88 (G): -0.174 ----- -0.084 0.185 ----- 0.150 RESID 89 (D): 3.074 0.214 0.672 -0.907 -0.878 ----- RESID 90 (Q): -0.964 -0.222 -4.369 -0.110 0.178 -0.094 RESID 91 (L): 0.515 0.312 1.396 0.203 -0.392 -1.520 RESID 92 (G): 3.993 ----- -0.353 -0.601 ----- 1.263 RESID 93 (Y): 1.138 0.368 0.126 -0.037 -0.008 -0.215 RESID 94 (G): 3.604 ----- 1.249 2.895 ----- -0.319 RESID 95 (E): 0.837 -0.014 -1.603 -1.210 -1.592 ----- RESID 96 (W): 2.222 0.216 0.809 1.460 1.729 -0.099 RESID 97 (F): 0.885 0.257 ----- -1.050 0.877 -0.641 RESID 98 (L): ----- -0.035 -0.445 0.762 -0.784 0.317 RESID 99 (D): 2.975 -0.347 1.782 1.662 -0.819 ----- RESID 100 (A): -1.582 -0.109 -0.409 0.348 1.452 0.750 RESID 101 (L): -1.556 -0.249 0.354 0.646 1.053 -0.895 RESID 102 (G): -1.955 ----- 0.268 0.526 ----- -0.369 RESID 103 (M): -1.732 -0.088 1.330 0.437 -0.388 0.342 RESID 104 (L): 4.354 -0.319 -0.582 1.003 0.232 0.617 RESID 105 (H): -0.610 -0.364 0.323 0.372 -1.015 -0.054 RESID 106 (D): 0.190 -0.012 1.319 0.450 -0.561 ----- RESID 107 (K): 2.298 0.034 -0.609 -0.279 -0.749 ----- RESID 108 (L): -1.252 -0.426 -0.025 0.243 -0.210 0.095 RESID 109 (S): -0.207 -0.202 -0.374 0.402 -0.051 0.117 RESID 110 (T): -1.120 0.198 0.315 -1.777 0.067 -0.757 RESID 111 (K): -0.535 0.049 0.265 0.009 -1.616 ----- RESID 112 (G): -0.565 ----- 2.124 1.535 ----- 0.672 RESID 113 (V): -0.864 0.079 -0.061 -0.868 0.335 -0.140 RESID 114 (K): 1.539 0.026 0.246 -0.073 -0.374 ----- RESID 115 (F): -0.956 0.337 1.137 1.673 1.069 -0.102 RESID 116 (V): -2.130 0.046 -0.977 -1.071 0.321 -0.169 RESID 117 (G): -1.778 ----- 0.879 1.911 ----- 0.324 RESID 118 (Y): 0.046 0.186 1.779 -2.284 -2.921 0.599 RESID 119 (W): 3.509 0.831 -0.517 -0.166 2.400 -0.651 RESID 120 (P): ----- 0.328 0.476 0.271 -0.061 ----- RESID 121 (T): -4.953 -0.063 1.593 -1.438 0.712 -1.262 RESID 122 (E): 3.021 0.259 -0.106 0.683 0.179 ----- RESID 123 (G): 3.894 ----- 0.671 -0.057 ----- 0.244 RESID 124 (Y): -1.635 0.488 2.369 0.375 -0.046 0.285 RESID 125 (E): 4.589 0.963 -0.684 1.265 -1.058 ----- RESID 126 (F): 2.498 0.135 -0.421 0.267 0.259 0.511 RESID 127 (T): -7.124 -0.078 -0.122 -0.232 -0.031 -1.249 RESID 128 (S): -1.754 -0.036 1.095 -0.679 1.040 -0.516 RESID 129 (P): ----- 0.137 1.223 -1.387 -0.028 ----- RESID 130 (K): 2.132 0.084 0.890 0.348 -0.909 ----- RESID 131 (P): ----- 0.060 -1.668 1.740 0.408 ----- RESID 132 (V): -0.050 0.077 0.907 0.281 -0.984 -0.876 RESID 133 (I): 7.032 -0.149 0.394 0.839 0.745 0.397 RESID 134 (A): -0.466 0.024 0.970 -0.316 -0.232 -0.084 RESID 135 (D): 0.698 -0.068 -0.463 0.705 -0.159 ----- RESID 136 (G): 0.552 ----- -0.425 -0.166 ----- -0.393 RESID 137 (Q): -0.419 -0.303 1.182 1.170 0.510 0.097 RESID 138 (L): -0.871 0.456 1.495 -0.811 0.308 0.082 RESID 139 (F): -2.639 0.385 1.340 -0.756 3.726 0.810 RESID 140 (V): -7.914 0.049 -2.428 -0.296 -0.822 -0.963 RESID 141 (G): -0.442 ----- -1.579 1.174 ----- -0.277 RESID 142 (L): -2.085 1.328 ----- 1.353 -4.112 -0.422 RESID 143 (A): ----- 0.063 -0.639 -1.309 3.714 ----- RESID 144 (L): 1.509 0.107 -0.434 -0.288 0.203 0.358 RESID 145 (D): 0.687 0.161 0.822 0.345 -1.376 ----- RESID 147 (T): ----- -0.479 0.489 2.924 -1.308 0.020 RESID 148 (N): -4.188 0.340 -0.095 -1.803 2.466 0.337 RESID 149 (Q): 1.381 0.462 1.624 -1.842 0.820 -1.468 RESID 150 (Y): 0.099 0.431 1.674 -0.962 2.162 -0.234 RESID 151 (D): 0.922 ----- ----- 0.805 1.505 ----- RESID 152 (L): ----- -0.224 1.230 0.105 -0.492 ----- RESID 153 (S): -3.013 -0.122 ----- 0.493 0.242 -0.211 RESID 154 (D): 1.147 -0.002 ----- 1.426 -0.634 ----- RESID 155 (E): ----- 0.178 0.784 -0.271 -0.087 ----- RESID 156 (R): 2.360 -0.027 -1.831 1.852 1.718 ----- RESID 157 (I): -2.601 -0.136 0.161 0.888 0.976 0.398 RESID 158 (Q): -0.537 0.071 0.390 0.988 0.003 -0.218 RESID 159 (S): 0.086 0.193 0.337 2.130 0.756 0.139 RESID 160 (W): 1.788 -0.060 0.250 0.595 0.130 1.147 RESID 161 (C): -1.575 0.170 -0.869 0.896 0.527 -0.153 RESID 162 (E): -1.341 0.024 -0.120 0.310 0.277 ----- RESID 163 (Q): 0.837 0.071 1.189 0.697 -0.022 0.389 RESID 164 (I): -2.540 0.430 1.001 1.664 0.318 0.763 RESID 165 (L): 3.926 0.102 2.139 -0.519 -0.010 -0.129 RESID 166 (N): 1.926 0.214 -1.739 -0.965 0.330 0.182 RESID 167 (E): 0.908 -0.284 2.198 1.060 1.137 ----- RESID 168 (M): 2.639 -0.905 -1.657 1.050 0.379 0.395 RESID 169 (A): -1.650 -0.187 0.138 0.440 -0.602 -0.493 RESID 170 (E): -1.505 0.158 -1.111 -0.961 0.819 ----- RESID 171 (H): 0.238 0.178 0.212 -0.429 0.939 0.138 RESID 172 (Y): 3.535 -0.038 -0.385 0.569 0.148 -0.304 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 145 Average Difference: -0.305 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 173 Average Difference: -0.065 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 153 Average Difference: -0.078 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 160 Average Difference: -0.020 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 143 Average Difference: -0.221 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 113 Average Difference: -0.017 +/- 0.627 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 118.437 4.529 RESID 2 (N): HA 5.175 5.175 5.218 -0.043 RESID 2 (N): C 175.200 175.200 173.410 1.790 RESID 2 (N): CA 52.920 52.920 52.373 0.547 RESID 2 (N): CB 40.000 40.000 41.413 -1.413 RESID 2 (N): H 9.392 9.392 8.299 1.093 RESID 3 (M): N 120.660 120.660 117.044 3.616 RESID 3 (M): HA 5.565 5.565 5.170 0.395 RESID 3 (M): C 174.200 174.200 175.420 -1.220 RESID 3 (M): CA 54.550 54.550 54.657 -0.107 RESID 3 (M): CB 34.100 34.100 36.180 -2.080 RESID 3 (M): H 8.745 8.745 8.754 -0.009 RESID 4 (G): N 115.792 115.792 109.963 5.829 RESID 4 (G): C 170.444 170.444 171.874 -1.430 RESID 4 (G): CA 42.887 42.887 43.089 -0.202 RESID 4 (G): H 8.989 8.989 8.996 -0.007 RESID 5 (L): N 131.175 131.175 124.858 6.317 RESID 5 (L): HA 6.322 6.322 5.324 0.998 RESID 5 (L): C 175.700 175.700 174.708 0.992 RESID 5 (L): CA 53.320 53.320 53.697 -0.377 RESID 5 (L): CB 44.700 44.700 43.861 0.839 RESID 5 (L): H 8.917 8.917 7.986 0.931 RESID 6 (F): N 125.990 125.990 124.915 1.075 RESID 6 (F): HA 5.738 5.738 5.742 -0.004 RESID 6 (F): C 174.358 174.358 173.483 0.875 RESID 6 (F): CA 55.480 55.480 54.912 0.568 RESID 6 (F): CB 41.050 41.050 41.349 -0.299 RESID 6 (F): H 9.225 9.225 9.239 -0.014 RESID 7 (Y): N 118.040 118.040 116.609 1.431 RESID 7 (Y): HA 5.929 5.929 5.689 0.240 RESID 7 (Y): C 171.690 171.690 174.116 -2.426 RESID 7 (Y): CA 55.460 55.460 56.509 -1.049 RESID 7 (Y): CB 40.800 40.800 41.212 -0.412 RESID 7 (Y): H 8.235 8.235 8.084 0.151 RESID 8 (G): N 106.640 106.640 107.777 -1.137 RESID 8 (G): C 171.682 171.682 172.297 -0.615 RESID 8 (G): CA 44.050 44.050 46.037 -1.987 RESID 8 (G): H 6.996 6.996 8.735 -1.739 RESID 9 (S): N 118.164 118.164 117.772 0.392 RESID 9 (S): C 174.560 174.560 174.602 -0.042 RESID 9 (S): CA 57.140 57.140 56.853 0.287 RESID 9 (S): H 9.680 9.680 7.985 1.695 RESID 17 (A): HA 3.630 3.630 3.882 -0.252 RESID 17 (A): C 177.740 177.740 179.213 -1.473 RESID 17 (A): CA 54.900 54.900 54.689 0.211 RESID 17 (A): CB 17.790 17.790 17.799 -0.009 RESID 17 (A): H 8.055 8.055 7.621 0.434 RESID 18 (A): N 120.026 120.026 121.527 -1.501 RESID 18 (A): HA 3.713 3.713 3.950 -0.237 RESID 18 (A): C 179.040 179.040 179.394 -0.354 RESID 18 (A): CA 54.860 54.860 55.114 -0.253 RESID 18 (A): CB 18.200 18.200 18.295 -0.095 RESID 18 (A): H 7.015 7.015 7.982 -0.967 RESID 19 (E): N 116.656 116.656 117.748 -1.092 RESID 19 (E): HA 3.580 3.580 4.019 -0.439 RESID 19 (E): C 178.487 178.487 178.919 -0.432 RESID 19 (E): CA 59.670 59.670 59.344 0.326 RESID 19 (E): CB 29.400 29.400 29.294 0.106 RESID 20 (K): N 120.100 120.100 120.235 -0.135 RESID 20 (K): HA 4.346 4.346 4.055 0.291 RESID 20 (K): C 175.330 175.330 179.212 -3.882 RESID 20 (K): CA 57.100 57.100 59.249 -2.149 RESID 20 (K): CB 33.000 33.000 32.356 0.644 RESID 21 (I): HA 3.465 3.465 3.729 -0.264 RESID 21 (I): C 177.680 177.680 178.028 -0.348 RESID 21 (I): CA 65.640 65.640 65.581 0.059 RESID 21 (I): CB 38.030 38.030 38.033 -0.003 RESID 21 (I): H 8.220 8.220 8.525 -0.305 RESID 22 (R): N 119.433 119.433 118.554 0.879 RESID 22 (R): HA 3.550 3.550 3.987 -0.437 RESID 22 (R): C 177.268 177.268 178.233 -0.965 RESID 22 (R): CA 59.760 59.760 59.405 0.355 RESID 22 (R): CB 28.900 28.900 29.467 -0.567 RESID 23 (D): N 118.945 118.945 120.032 -1.087 RESID 23 (D): HA 4.342 4.342 4.439 -0.097 RESID 23 (D): C 178.470 178.470 178.622 -0.152 RESID 23 (D): CA 57.450 57.450 57.136 0.314 RESID 23 (D): CB 40.370 40.370 40.881 -0.511 RESID 24 (I): N 121.200 121.200 119.315 1.885 RESID 24 (I): HA 3.734 3.734 3.801 -0.067 RESID 24 (I): C 178.297 178.297 177.902 0.395 RESID 24 (I): CA 64.500 64.500 64.459 0.041 RESID 24 (I): CB 38.740 38.740 38.512 0.228 RESID 24 (I): H 8.160 8.160 7.913 0.247 RESID 25 (I): N 121.166 121.166 117.799 3.367 RESID 25 (I): HA 3.643 3.643 3.824 -0.181 RESID 25 (I): C 176.825 176.825 176.781 0.044 RESID 25 (I): CA 65.890 65.890 63.326 2.564 RESID 25 (I): CB 37.750 37.750 38.816 -1.066 RESID 25 (I): H 8.480 8.480 8.041 0.439 RESID 26 (G): N 109.050 109.050 105.045 4.005 RESID 26 (G): C 173.800 173.800 172.601 1.199 RESID 26 (G): CA 44.400 44.400 44.513 -0.113 RESID 26 (G): H 7.945 7.945 7.824 0.121 RESID 27 (P): HA 4.363 4.363 4.359 0.004 RESID 27 (P): C 177.157 177.157 178.067 -0.910 RESID 27 (P): CA 64.530 64.530 63.912 0.618 RESID 27 (P): CB 32.000 32.000 31.917 0.083 RESID 28 (E): N 116.510 116.510 118.225 -1.715 RESID 28 (E): HA 4.260 4.260 4.215 0.045 RESID 28 (E): C 177.000 177.000 176.953 0.047 RESID 28 (E): CA 57.680 57.680 58.375 -0.695 RESID 28 (E): CB 28.620 28.620 28.839 -0.219 RESID 29 (L): N 120.334 120.334 112.416 7.918 RESID 29 (L): HA 4.650 4.650 4.789 -0.139 RESID 29 (L): C 175.676 175.676 174.741 0.935 RESID 29 (L): CA 55.924 55.924 54.314 1.610 RESID 29 (L): CB 44.880 44.880 43.492 1.388 RESID 29 (L): H 7.924 7.924 7.528 0.396 RESID 30 (V): N 118.900 118.900 119.626 -0.726 RESID 30 (V): HA 4.639 4.639 5.043 -0.404 RESID 30 (V): C 174.368 174.368 175.955 -1.587 RESID 30 (V): CA 61.110 61.110 60.590 0.520 RESID 30 (V): CB 34.500 34.500 35.745 -1.245 RESID 30 (V): H 7.486 7.486 7.290 0.196 RESID 31 (T): N 124.000 124.000 119.828 4.172 RESID 31 (T): HA 4.331 4.331 4.771 -0.440 RESID 31 (T): C 172.670 172.670 172.846 -0.176 RESID 31 (T): CA 61.784 61.784 61.146 0.638 RESID 31 (T): CB 70.483 70.483 71.597 -1.114 RESID 31 (T): H 7.947 7.947 8.748 -0.801 RESID 32 (L): N 127.408 127.408 125.263 2.145 RESID 32 (L): HA 4.637 4.637 4.452 0.185 RESID 32 (L): C 176.425 176.425 176.475 -0.050 RESID 32 (L): CA 54.760 54.760 55.013 -0.253 RESID 32 (L): CB 43.809 43.809 42.993 0.816 RESID 32 (L): H 8.614 8.614 8.572 0.042 RESID 33 (H): N 120.230 120.230 123.225 -2.995 RESID 33 (H): HA 4.420 4.420 4.718 -0.298 RESID 33 (H): C 171.914 171.914 173.860 -1.946 RESID 33 (H): CA 55.300 55.300 54.289 1.011 RESID 33 (H): CB 32.050 32.050 31.280 0.770 RESID 33 (H): H 9.130 9.130 8.989 0.141 RESID 34 (N): N 123.987 123.987 121.047 2.940 RESID 34 (N): HA 3.600 3.600 3.759 -0.159 RESID 34 (N): C 177.930 177.930 175.569 2.361 RESID 34 (N): CA 51.730 51.730 52.777 -1.047 RESID 34 (N): CB 38.747 38.747 38.247 0.500 RESID 34 (N): H 8.759 8.759 8.497 0.262 RESID 35 (L): N 128.751 128.751 126.091 2.660 RESID 35 (L): HA 4.290 4.290 4.082 0.208 RESID 35 (L): C 177.363 177.363 178.189 -0.826 RESID 35 (L): CA 56.550 56.550 56.684 -0.134 RESID 35 (L): CB 42.762 42.762 41.936 0.826 RESID 35 (L): H 8.758 8.758 8.380 0.378 RESID 36 (K): N 120.870 120.870 118.413 2.457 RESID 36 (K): HA 3.933 3.933 4.069 -0.136 RESID 36 (K): C 176.540 176.540 177.260 -0.720 RESID 36 (K): CA 59.260 59.260 58.038 1.222 RESID 36 (K): CB 32.800 32.800 32.111 0.689 RESID 37 (D): N 115.288 115.288 116.442 -1.154 RESID 37 (D): HA 4.747 4.747 4.616 0.131 RESID 37 (D): C 175.500 175.500 176.197 -0.697 RESID 37 (D): CA 54.805 54.805 55.179 -0.374 RESID 37 (D): CB 44.650 44.650 42.464 2.186 RESID 38 (D): N 121.550 121.550 118.074 3.476 RESID 38 (D): HA 4.865 4.865 4.916 -0.051 RESID 38 (D): C 174.895 174.895 174.808 0.087 RESID 38 (D): CA 52.840 52.840 53.103 -0.263 RESID 38 (D): CB 42.240 42.240 44.201 -1.961 RESID 39 (S): N 115.170 115.170 117.741 -2.571 RESID 39 (S): HA 4.600 4.600 4.731 -0.131 RESID 39 (S): C 174.930 174.930 174.293 0.637 RESID 39 (S): CA 54.786 54.786 57.226 -2.440 RESID 39 (S): CB 64.840 64.840 63.255 1.585 RESID 39 (S): H 8.330 8.330 8.684 -0.354 RESID 40 (P): HA 4.000 4.000 4.496 -0.496 RESID 40 (P): C 176.620 176.620 178.204 -1.584 RESID 40 (P): CA 63.870 63.870 65.064 -1.194 RESID 40 (P): CB 31.360 31.360 31.767 -0.407 RESID 41 (K): N 120.913 120.913 119.291 1.622 RESID 41 (K): HA 3.896 3.896 4.169 -0.273 RESID 41 (K): C 179.580 179.580 178.712 0.868 RESID 41 (K): CA 58.000 58.000 58.517 -0.517 RESID 41 (K): CB 32.100 32.100 31.457 0.643 RESID 42 (L): N 118.206 118.206 121.062 -2.856 RESID 42 (L): HA 4.025 4.025 3.937 0.088 RESID 42 (L): C 178.630 178.630 178.695 -0.065 RESID 42 (L): CA 57.030 57.030 57.621 -0.591 RESID 42 (L): CB 41.820 41.820 41.135 0.685 RESID 42 (L): H 7.598 7.598 7.566 0.032 RESID 43 (M): N 118.913 118.913 116.799 2.114 RESID 43 (M): HA 3.760 3.760 4.218 -0.458 RESID 43 (M): C 177.710 177.710 177.832 -0.122 RESID 43 (M): CA 59.864 59.864 58.364 1.500 RESID 43 (M): CB 32.680 32.680 31.984 0.696 RESID 43 (M): H 8.180 8.180 8.076 0.104 RESID 44 (E): N 110.906 110.906 117.663 -6.757 RESID 44 (E): HA 3.732 3.732 4.110 -0.378 RESID 44 (E): C 178.120 178.120 178.881 -0.761 RESID 44 (E): CA 59.450 59.450 58.931 0.519 RESID 44 (E): CB 29.800 29.800 29.662 0.138 RESID 45 (Q): N 115.770 115.770 118.099 -2.329 RESID 45 (Q): HA 4.190 4.190 3.976 0.214 RESID 45 (Q): C 175.480 175.480 176.248 -0.768 RESID 45 (Q): CA 56.100 56.100 57.354 -1.254 RESID 45 (Q): CB 28.490 28.490 28.756 -0.266 RESID 45 (Q): H 7.517 7.517 7.481 0.036 RESID 46 (Y): N 117.840 117.840 117.306 0.534 RESID 46 (Y): HA 4.660 4.660 4.515 0.145 RESID 46 (Y): C 175.480 175.480 176.504 -1.024 RESID 46 (Y): CA 58.827 58.827 58.073 0.754 RESID 46 (Y): CB 41.720 41.720 38.570 3.150 RESID 46 (Y): H 6.955 6.955 7.330 -0.375 RESID 47 (D): N 121.540 121.540 122.930 -1.390 RESID 47 (D): HA 4.696 4.696 4.622 0.074 RESID 47 (D): C 175.677 175.677 175.767 -0.090 RESID 47 (D): CA 56.812 56.812 56.886 -0.074 RESID 47 (D): CB 42.978 42.978 41.685 1.293 RESID 48 (V): N 118.666 118.666 116.989 1.677 RESID 48 (V): HA 5.057 5.057 5.005 0.052 RESID 48 (V): C 174.180 174.180 174.428 -0.248 RESID 48 (V): CA 60.000 60.000 60.449 -0.449 RESID 48 (V): CB 36.200 36.200 33.389 2.811 RESID 48 (V): H 7.631 7.631 8.051 -0.420 RESID 49 (L): N 128.300 128.300 128.438 -0.138 RESID 49 (L): HA 5.600 5.600 5.076 0.524 RESID 49 (L): C 174.810 174.810 174.996 -0.186 RESID 49 (L): CA 52.230 52.230 54.020 -1.790 RESID 49 (L): CB 45.400 45.400 45.557 -0.157 RESID 49 (L): H 9.469 9.469 8.988 0.481 RESID 50 (I): N 124.400 124.400 127.623 -3.223 RESID 50 (I): HA 5.650 5.650 4.589 1.061 RESID 50 (I): C 175.286 175.286 174.363 0.923 RESID 50 (I): CA 59.900 59.900 61.322 -1.421 RESID 50 (I): CB 40.200 40.200 39.720 0.480 RESID 50 (I): H 9.213 9.213 9.299 -0.086 RESID 51 (L): N 127.410 127.410 128.570 -1.160 RESID 51 (L): HA 6.070 6.070 4.163 1.907 RESID 51 (L): C 174.540 174.540 175.492 -0.952 RESID 51 (L): CA 52.950 52.950 53.338 -0.388 RESID 51 (L): CB 43.190 43.190 43.200 -0.010 RESID 51 (L): H 9.256 9.256 8.836 0.420 RESID 52 (G): N 108.290 108.290 111.063 -2.773 RESID 52 (G): C 174.330 174.330 171.447 2.883 RESID 52 (G): CA 44.040 44.040 43.238 0.802 RESID 52 (G): H 8.949 8.949 8.661 0.288 RESID 53 (I): N 124.912 124.912 122.377 2.535 RESID 53 (I): HA 4.175 4.175 4.438 -0.263 RESID 53 (I): C 174.470 174.470 173.056 1.414 RESID 53 (I): CA 55.850 55.850 57.503 -1.653 RESID 53 (I): CB 42.800 42.800 42.097 0.703 RESID 53 (I): H 8.612 8.612 7.331 1.281 RESID 54 (P): HA 4.812 4.812 4.897 -0.085 RESID 54 (P): C 174.565 174.565 175.981 -1.416 RESID 54 (P): CA 61.850 61.850 61.734 0.116 RESID 54 (P): CB 32.400 32.400 32.119 0.281 RESID 55 (T): N 116.040 116.040 121.458 -5.418 RESID 55 (T): HA 4.522 4.522 4.366 0.156 RESID 55 (T): C 173.990 173.990 173.956 0.034 RESID 55 (T): CA 62.845 62.845 63.167 -0.322 RESID 55 (T): CB 70.795 70.795 69.432 1.363 RESID 55 (T): H 7.663 7.663 8.830 -1.167 RESID 56 (W): N 130.540 130.540 129.393 1.147 RESID 56 (W): CA 54.800 54.800 58.492 -3.692 RESID 56 (W): H 9.075 9.075 8.382 0.693 RESID 58 (F): HA 4.540 4.540 2.764 1.776 RESID 58 (F): C 177.070 177.070 173.751 3.319 RESID 58 (F): CA 55.460 55.460 57.598 -2.138 RESID 58 (F): CB 41.200 41.200 37.251 3.949 RESID 59 (G): N 109.796 109.796 106.703 3.093 RESID 59 (G): CA 45.763 45.763 44.907 0.856 RESID 59 (G): H 8.392 8.392 7.621 0.771 RESID 60 (E): C 175.660 175.660 175.260 0.400 RESID 61 (I): N 122.380 122.380 121.203 1.177 RESID 61 (I): HA 4.440 4.440 3.519 0.921 RESID 61 (I): CA 62.100 62.100 62.594 -0.494 RESID 61 (I): CB 38.750 38.750 37.344 1.406 RESID 61 (I): H 8.436 8.436 8.380 0.056 RESID 62 (Q): CB 30.570 30.570 29.106 1.464 RESID 63 (E): HA 4.030 4.030 3.882 0.148 RESID 63 (E): C 177.134 177.134 177.615 -0.481 RESID 63 (E): CA 60.520 60.520 60.287 0.233 RESID 63 (E): CB 29.650 29.650 29.796 -0.146 RESID 64 (D): N 119.630 119.630 118.999 0.631 RESID 64 (D): HA 4.592 4.592 4.416 0.176 RESID 64 (D): C 178.680 178.680 177.675 1.005 RESID 64 (D): CA 57.823 57.823 56.696 1.127 RESID 64 (D): CB 41.100 41.100 40.642 0.458 RESID 65 (W): N 120.535 120.535 120.092 0.443 RESID 65 (W): HA 4.325 4.325 4.517 -0.192 RESID 65 (W): C 178.684 178.684 177.932 0.752 RESID 65 (W): CA 60.500 60.500 60.598 -0.098 RESID 65 (W): CB 30.100 30.100 31.014 -0.914 RESID 65 (W): H 7.416 7.416 7.661 -0.245 RESID 66 (E): N 120.760 120.760 120.445 0.315 RESID 66 (E): HA 3.820 3.820 4.209 -0.389 RESID 66 (E): C 178.860 178.860 178.876 -0.016 RESID 66 (E): CA 60.100 60.100 59.741 0.359 RESID 66 (E): CB 29.010 29.010 29.533 -0.523 RESID 67 (A): N 118.972 118.972 121.791 -2.819 RESID 67 (A): HA 4.247 4.247 4.204 0.043 RESID 67 (A): C 179.610 179.610 178.926 0.684 RESID 67 (A): CA 54.600 54.600 54.909 -0.309 RESID 67 (A): CB 18.788 18.788 18.856 -0.068 RESID 67 (A): H 7.690 7.690 8.478 -0.788 RESID 68 (V): N 107.530 107.530 111.299 -3.769 RESID 68 (V): HA 4.710 4.710 4.384 0.326 RESID 68 (V): C 176.800 176.800 177.029 -0.229 RESID 68 (V): CA 60.060 60.060 62.631 -2.571 RESID 68 (V): CB 32.600 32.600 32.475 0.125 RESID 68 (V): H 7.240 7.240 7.470 -0.230 RESID 69 (W): N 126.960 126.960 125.254 1.706 RESID 69 (W): HA 4.182 4.182 4.164 0.018 RESID 69 (W): C 178.640 178.640 176.793 1.847 RESID 69 (W): CA 61.300 61.300 62.539 -1.239 RESID 69 (W): CB 31.570 31.570 29.546 2.024 RESID 69 (W): H 7.810 7.810 8.048 -0.238 RESID 70 (D): N 114.644 114.644 115.703 -1.059 RESID 70 (D): HA 4.519 4.519 4.165 0.354 RESID 70 (D): C 178.685 178.685 178.247 0.438 RESID 70 (D): CA 56.000 56.000 56.164 -0.164 RESID 70 (D): CB 39.810 39.810 41.021 -1.211 RESID 71 (Q): N 120.100 120.100 117.371 2.729 RESID 71 (Q): HA 4.190 4.190 4.230 -0.040 RESID 71 (Q): C 178.870 178.870 178.167 0.703 RESID 71 (Q): CA 57.617 57.617 57.351 0.266 RESID 71 (Q): CB 28.820 28.820 29.591 -0.771 RESID 71 (Q): H 7.980 7.980 7.897 0.083 RESID 72 (L): N 117.535 117.535 120.725 -3.190 RESID 72 (L): HA 3.797 3.797 3.947 -0.150 RESID 72 (L): C 178.308 178.308 178.830 -0.522 RESID 72 (L): CA 57.340 57.340 57.367 -0.028 RESID 72 (L): CB 41.700 41.700 41.265 0.435 RESID 72 (L): H 7.435 7.435 7.863 -0.428 RESID 73 (D): N 115.534 115.534 119.631 -4.097 RESID 73 (D): HA 4.150 4.150 4.336 -0.186 RESID 73 (D): C 177.553 177.553 176.891 0.662 RESID 73 (D): CA 57.350 57.350 56.777 0.573 RESID 73 (D): CB 40.040 40.040 40.633 -0.593 RESID 74 (D): N 117.300 117.300 119.065 -1.765 RESID 74 (D): HA 4.706 4.706 4.538 0.168 RESID 74 (D): C 176.424 176.424 176.958 -0.534 RESID 74 (D): CA 54.170 54.170 55.068 -0.898 RESID 74 (D): CB 41.820 41.820 41.427 0.393 RESID 75 (L): N 118.500 118.500 120.191 -1.691 RESID 75 (L): HA 4.295 4.295 4.183 0.112 RESID 75 (L): C 176.800 176.800 176.506 0.294 RESID 75 (L): CA 54.400 54.400 54.908 -0.508 RESID 75 (L): CB 43.280 43.280 42.135 1.145 RESID 75 (L): H 6.966 6.966 7.284 -0.318 RESID 76 (N): N 123.040 123.040 120.007 3.033 RESID 76 (N): HA 4.862 4.862 4.714 0.148 RESID 76 (N): C 174.927 174.927 174.304 0.623 RESID 76 (N): CA 51.881 51.881 53.566 -1.685 RESID 76 (N): CB 37.510 37.510 39.067 -1.557 RESID 76 (N): H 9.882 9.882 9.076 0.806 RESID 77 (L): N 123.614 123.614 123.875 -0.261 RESID 77 (L): HA 4.370 4.370 4.621 -0.251 RESID 77 (L): C 175.110 175.110 176.199 -1.089 RESID 77 (L): CA 52.200 52.200 54.091 -1.891 RESID 77 (L): CB 42.786 42.786 43.104 -0.318 RESID 77 (L): H 8.700 8.700 8.526 0.174 RESID 78 (E): N 120.822 120.822 121.484 -0.662 RESID 78 (E): HA 3.900 3.900 4.323 -0.423 RESID 78 (E): C 178.670 178.670 178.035 0.635 RESID 78 (E): CA 58.700 58.700 58.056 0.644 RESID 78 (E): CB 29.467 29.467 29.479 -0.012 RESID 79 (G): N 113.160 113.160 113.737 -0.577 RESID 79 (G): C 174.523 174.523 173.705 0.818 RESID 79 (G): CA 45.420 45.420 45.444 -0.024 RESID 79 (G): H 8.450 8.450 8.919 -0.469 RESID 80 (K): N 120.283 120.283 120.095 0.188 RESID 80 (K): HA 4.358 4.358 4.359 -0.001 RESID 80 (K): C 175.304 175.304 176.101 -0.797 RESID 80 (K): CA 56.890 56.890 56.202 0.688 RESID 80 (K): CB 33.120 33.120 33.602 -0.482 RESID 81 (I): N 122.288 122.288 122.366 -0.078 RESID 81 (I): HA 4.806 4.806 4.397 0.409 RESID 81 (I): C 174.750 174.750 175.620 -0.870 RESID 81 (I): CA 59.820 59.820 61.595 -1.775 RESID 81 (I): CB 38.850 38.850 38.276 0.574 RESID 81 (I): H 7.405 7.405 8.094 -0.689 RESID 82 (V): N 127.793 127.793 126.591 1.202 RESID 82 (V): HA 5.280 5.280 5.149 0.131 RESID 82 (V): C 172.680 172.680 174.381 -1.701 RESID 82 (V): CA 60.100 60.100 60.210 -0.110 RESID 82 (V): CB 35.280 35.280 35.734 -0.454 RESID 82 (V): H 8.800 8.800 9.141 -0.341 RESID 83 (A): N 130.911 130.911 129.647 1.264 RESID 83 (A): HA 5.389 5.389 5.678 -0.289 RESID 83 (A): C 175.870 175.870 176.327 -0.457 RESID 83 (A): CA 50.000 50.000 49.668 0.332 RESID 83 (A): CB 23.722 23.722 21.907 1.815 RESID 83 (A): H 9.252 9.252 9.046 0.206 RESID 84 (L): N 124.269 124.269 123.372 0.897 RESID 84 (L): HA 5.508 5.508 4.997 0.511 RESID 84 (L): C 175.490 175.490 175.774 -0.284 RESID 84 (L): CA 53.670 53.670 54.254 -0.584 RESID 84 (L): CB 45.000 45.000 44.907 0.092 RESID 84 (L): H 10.378 10.378 8.580 1.798 RESID 85 (Y): N 115.826 115.826 119.973 -4.147 RESID 85 (Y): HA 4.950 4.950 5.292 -0.342 RESID 85 (Y): C 172.661 172.661 173.496 -0.835 RESID 85 (Y): CA 55.853 55.853 55.625 0.228 RESID 85 (Y): CB 43.200 43.200 41.394 1.806 RESID 85 (Y): H 9.200 9.200 8.626 0.574 RESID 86 (G): N 106.802 106.802 105.436 1.366 RESID 86 (G): C 170.348 170.348 170.994 -0.646 RESID 86 (G): CA 44.687 44.687 44.586 0.101 RESID 86 (G): H 8.752 8.752 8.386 0.366 RESID 87 (L): N 120.860 120.860 119.299 1.561 RESID 87 (L): HA 5.476 5.476 5.070 0.406 RESID 87 (L): C 177.720 177.720 174.615 3.105 RESID 87 (L): CA 52.630 52.630 52.469 0.161 RESID 87 (L): CB 45.900 45.900 45.648 0.252 RESID 87 (L): H 6.320 6.320 7.785 -1.465 RESID 88 (G): N 109.910 109.910 108.956 0.954 RESID 88 (G): C 171.386 171.386 171.600 -0.214 RESID 88 (G): CA 45.710 45.710 45.153 0.557 RESID 88 (G): H 8.320 8.320 8.267 0.053 RESID 89 (D): N 121.580 121.580 119.619 1.961 RESID 89 (D): HA 5.190 5.190 5.341 -0.151 RESID 89 (D): C 176.608 176.608 177.616 -1.008 RESID 89 (D): CA 52.200 52.200 52.030 0.170 RESID 89 (D): CB 41.900 41.900 42.053 -0.153 RESID 90 (Q): N 123.900 123.900 126.048 -2.148 RESID 90 (Q): HA 3.645 3.645 3.745 -0.100 RESID 90 (Q): C 173.523 173.523 177.893 -4.370 RESID 90 (Q): CA 58.706 58.706 57.750 0.956 RESID 90 (Q): CB 28.800 28.800 28.738 0.062 RESID 90 (Q): H 8.726 8.726 9.512 -0.786 RESID 91 (L): N 117.080 117.080 119.895 -2.815 RESID 91 (L): HA 4.470 4.470 4.072 0.398 RESID 91 (L): C 179.840 179.840 177.484 2.356 RESID 91 (L): CA 55.800 55.800 55.255 0.545 RESID 91 (L): CB 41.640 41.640 41.242 0.398 RESID 91 (L): H 7.092 7.092 8.563 -1.471 RESID 92 (G): N 110.460 110.460 106.060 4.400 RESID 92 (G): C 174.824 174.824 174.357 0.467 RESID 92 (G): CA 46.390 46.390 44.946 1.444 RESID 92 (G): H 9.243 9.243 7.806 1.437 RESID 93 (Y): N 118.140 118.140 116.231 1.909 RESID 93 (Y): HA 5.173 5.173 3.964 1.209 RESID 93 (Y): C 177.805 177.805 176.293 1.512 RESID 93 (Y): CA 57.430 57.430 59.036 -1.606 RESID 93 (Y): CB 39.300 39.300 35.137 4.163 RESID 93 (Y): H 7.252 7.252 7.190 0.062 RESID 94 (G): N 112.455 112.455 104.081 8.374 RESID 94 (G): C 177.740 177.740 175.072 2.668 RESID 94 (G): CA 49.880 49.880 45.851 4.029 RESID 94 (G): H 8.154 8.154 8.570 -0.416 RESID 95 (E): N 123.040 123.040 120.263 2.777 RESID 95 (E): HA 4.000 4.000 4.305 -0.305 RESID 95 (E): C 175.145 175.145 177.471 -2.326 RESID 95 (E): CA 57.950 57.950 58.160 -0.210 RESID 95 (E): CB 27.400 27.400 29.886 -2.486 RESID 96 (W): N 118.000 118.000 117.462 0.538 RESID 96 (W): HA 5.213 5.213 4.923 0.290 RESID 96 (W): C 176.616 176.616 175.746 0.870 RESID 96 (W): CA 57.120 57.120 56.619 0.501 RESID 96 (W): CB 29.970 29.970 30.624 -0.654 RESID 96 (W): H 7.785 7.785 7.442 0.343 RESID 97 (F): N 123.268 123.268 121.760 1.508 RESID 97 (F): HA 4.660 4.660 4.361 0.299 RESID 97 (F): CA 58.742 58.742 58.780 -0.038 RESID 97 (F): CB 40.835 40.835 39.915 0.920 RESID 97 (F): H 7.054 7.054 8.071 -1.017 RESID 98 (L): HA 3.440 3.440 3.487 -0.047 RESID 98 (L): C 176.613 176.613 176.866 -0.253 RESID 98 (L): CA 56.000 56.000 55.057 0.943 RESID 98 (L): CB 38.600 38.600 39.093 -0.493 RESID 98 (L): H 8.584 8.584 8.252 0.332 RESID 99 (D): N 123.268 123.268 120.124 3.144 RESID 99 (D): HA 3.965 3.965 4.290 -0.325 RESID 99 (D): C 178.876 178.876 176.985 1.891 RESID 99 (D): CA 59.260 59.260 57.460 1.800 RESID 99 (D): CB 40.350 40.350 41.176 -0.826 RESID 100 (A): N 119.124 119.124 121.136 -2.012 RESID 100 (A): HA 3.822 3.822 4.113 -0.291 RESID 100 (A): C 178.490 178.490 179.179 -0.689 RESID 100 (A): CA 55.100 55.100 54.564 0.536 RESID 100 (A): CB 19.700 19.700 18.152 1.548 RESID 100 (A): H 8.400 8.400 7.765 0.635 RESID 101 (L): N 118.687 118.687 120.596 -1.909 RESID 101 (L): HA 3.674 3.674 3.953 -0.279 RESID 101 (L): C 179.050 179.050 178.617 0.433 RESID 101 (L): CA 57.800 57.800 57.186 0.614 RESID 101 (L): CB 42.650 42.650 41.556 1.094 RESID 101 (L): H 6.518 6.518 7.479 -0.961 RESID 102 (G): N 104.410 104.410 106.583 -2.173 RESID 102 (G): C 176.056 176.056 176.046 0.010 RESID 102 (G): CA 47.750 47.750 47.261 0.489 RESID 102 (G): H 7.712 7.712 8.026 -0.314 RESID 103 (M): N 120.550 120.550 121.694 -1.144 RESID 103 (M): HA 4.256 4.256 4.344 -0.088 RESID 103 (M): C 179.650 179.650 178.521 1.129 RESID 103 (M): CA 59.450 59.450 59.588 -0.138 RESID 103 (M): CB 32.300 32.300 32.773 -0.473 RESID 103 (M): H 8.485 8.485 8.147 0.338 RESID 104 (L): N 123.480 123.480 120.696 2.784 RESID 104 (L): HA 4.061 4.061 4.307 -0.246 RESID 104 (L): C 177.750 177.750 178.564 -0.814 RESID 104 (L): CA 58.100 58.100 57.704 0.396 RESID 104 (L): CB 41.450 41.450 41.295 0.155 RESID 104 (L): H 8.392 8.392 8.296 0.096 RESID 105 (H): N 119.570 119.570 120.519 -0.949 RESID 105 (H): HA 3.852 3.852 4.131 -0.279 RESID 105 (H): C 177.550 177.550 177.067 0.483 RESID 105 (H): CA 61.000 61.000 60.900 0.100 RESID 105 (H): CB 28.820 28.820 30.218 -1.398 RESID 105 (H): H 8.247 8.247 8.579 -0.332 RESID 106 (D): N 119.780 119.780 119.263 0.517 RESID 106 (D): HA 4.333 4.333 4.262 0.071 RESID 106 (D): C 179.410 179.410 178.452 0.958 RESID 106 (D): CA 57.800 57.800 57.315 0.485 RESID 106 (D): CB 40.600 40.600 41.072 -0.472 RESID 107 (K): N 121.660 121.660 119.502 2.158 RESID 107 (K): HA 4.100 4.100 4.046 0.054 RESID 107 (K): C 178.316 178.316 179.121 -0.805 RESID 107 (K): CA 58.750 58.750 59.170 -0.420 RESID 107 (K): CB 31.850 31.850 32.622 -0.772 RESID 108 (L): N 116.050 116.050 117.928 -1.878 RESID 108 (L): HA 4.010 4.010 4.380 -0.370 RESID 108 (L): C 179.050 179.050 178.892 0.158 RESID 108 (L): CA 56.240 56.240 56.452 -0.212 RESID 108 (L): CB 41.800 41.800 42.165 -0.365 RESID 108 (L): H 8.072 8.072 8.105 -0.033 RESID 109 (S): N 116.280 116.280 115.640 0.640 RESID 109 (S): HA 4.300 4.300 4.314 -0.014 RESID 109 (S): C 175.848 175.848 176.268 -0.420 RESID 109 (S): CA 62.410 62.410 61.749 0.661 RESID 109 (S): CB 62.850 62.850 63.017 -0.167 RESID 109 (S): H 8.366 8.366 8.283 0.083 RESID 110 (T): N 110.416 110.416 112.933 -2.517 RESID 110 (T): HA 4.614 4.614 4.340 0.274 RESID 110 (T): C 175.675 175.675 175.385 0.290 RESID 110 (T): CA 62.030 62.030 64.082 -2.052 RESID 110 (T): CB 68.810 68.810 68.794 0.016 RESID 110 (T): H 7.185 7.185 7.978 -0.793 RESID 111 (K): N 120.090 120.090 121.065 -0.975 RESID 111 (K): HA 4.513 4.513 4.476 0.037 RESID 111 (K): C 176.814 176.814 176.676 0.138 RESID 111 (K): CA 55.730 55.730 55.540 0.190 RESID 111 (K): CB 30.930 30.930 32.537 -1.607 RESID 112 (G): N 107.540 107.540 108.225 -0.685 RESID 112 (G): C 176.223 176.223 174.479 1.744 RESID 112 (G): CA 46.926 46.926 45.542 1.384 RESID 112 (G): H 8.315 8.315 7.604 0.711 RESID 113 (V): N 113.536 113.536 116.382 -2.846 RESID 113 (V): HA 4.494 4.494 4.284 0.210 RESID 113 (V): C 174.560 174.560 174.902 -0.342 RESID 113 (V): CA 59.550 59.550 60.963 -1.413 RESID 113 (V): CB 32.800 32.800 31.919 0.881 RESID 113 (V): H 6.835 6.835 7.064 -0.229 RESID 114 (K): N 122.920 122.920 121.679 1.241 RESID 114 (K): HA 4.494 4.494 4.419 0.075 RESID 114 (K): C 174.925 174.925 174.746 0.179 RESID 114 (K): CA 54.280 54.280 54.153 0.127 RESID 114 (K): CB 33.630 33.630 34.722 -1.093 RESID 115 (F): N 123.140 123.140 123.398 -0.258 RESID 115 (F): HA 5.700 5.700 5.504 0.196 RESID 115 (F): C 177.580 177.580 176.474 1.106 RESID 115 (F): CA 58.677 58.677 57.060 1.617 RESID 115 (F): CB 41.120 41.120 40.459 0.661 RESID 115 (F): H 8.506 8.506 8.509 -0.003 RESID 116 (V): N 115.737 115.737 116.651 -0.914 RESID 116 (V): HA 4.478 4.478 4.647 -0.169 RESID 116 (V): C 175.300 175.300 175.931 -0.631 RESID 116 (V): CA 58.877 58.877 60.192 -1.315 RESID 116 (V): CB 34.120 34.120 34.671 -0.551 RESID 116 (V): H 8.860 8.860 9.051 -0.191 RESID 117 (G): N 108.137 108.137 110.428 -2.291 RESID 117 (G): C 176.110 176.110 174.866 1.244 RESID 117 (G): CA 47.500 47.500 45.656 1.845 RESID 117 (G): H 9.838 9.838 9.512 0.326 RESID 118 (Y): N 120.380 120.380 119.487 0.893 RESID 118 (Y): HA 4.970 4.970 4.654 0.316 RESID 118 (Y): C 177.630 177.630 175.228 2.402 RESID 118 (Y): CA 55.800 55.800 58.196 -2.396 RESID 118 (Y): CB 35.970 35.970 38.943 -2.973 RESID 118 (Y): H 8.652 8.652 8.017 0.635 RESID 119 (W): N 126.040 126.040 121.607 4.433 RESID 119 (W): HA 6.021 6.021 5.187 0.834 RESID 119 (W): C 173.000 173.000 173.584 -0.584 RESID 119 (W): CA 53.820 53.820 54.734 -0.914 RESID 119 (W): CB 36.050 36.050 33.618 2.432 RESID 119 (W): H 8.070 8.070 8.602 -0.532 RESID 120 (P): HA 4.784 4.784 4.829 -0.045 RESID 120 (P): C 176.870 176.870 176.608 0.262 RESID 120 (P): CA 63.780 63.780 62.824 0.956 RESID 120 (P): CB 31.990 31.990 32.428 -0.438 RESID 121 (T): N 109.310 109.310 113.700 -4.390 RESID 121 (T): HA 4.073 4.073 3.342 0.731 RESID 121 (T): C 176.324 176.324 175.503 0.821 RESID 121 (T): CA 61.250 61.250 63.288 -2.038 RESID 121 (T): CB 69.730 69.730 68.587 1.143 RESID 121 (T): H 7.370 7.370 8.430 -1.060 RESID 122 (E): N 123.937 123.937 121.162 2.775 RESID 122 (E): HA 4.224 4.224 4.033 0.191 RESID 122 (E): C 177.737 177.737 177.948 -0.211 RESID 122 (E): CA 58.200 58.200 57.699 0.501 RESID 122 (E): CB 29.800 29.800 29.725 0.075 RESID 123 (G): N 114.563 114.563 110.719 3.844 RESID 123 (G): C 173.783 173.783 173.217 0.566 RESID 123 (G): CA 45.380 45.380 45.483 -0.103 RESID 123 (G): H 9.144 9.144 8.975 0.169 RESID 124 (Y): N 118.800 118.800 119.682 -0.882 RESID 124 (Y): HA 5.218 5.218 4.912 0.306 RESID 124 (Y): C 175.673 175.673 173.569 2.104 RESID 124 (Y): CA 56.950 56.950 56.858 0.092 RESID 124 (Y): CB 41.100 41.100 41.369 -0.269 RESID 124 (Y): H 7.895 7.895 7.585 0.310 RESID 125 (E): N 124.790 124.790 122.165 2.625 RESID 125 (E): HA 4.685 4.685 4.155 0.530 RESID 125 (E): C 172.877 172.877 174.566 -1.689 RESID 125 (E): CA 55.700 55.700 54.989 0.712 RESID 125 (E): CB 31.340 31.340 32.740 -1.400 RESID 126 (F): N 118.670 118.670 118.050 0.620 RESID 126 (F): HA 4.841 4.841 5.191 -0.350 RESID 126 (F): C 173.800 173.800 174.346 -0.546 RESID 126 (F): CA 56.950 56.950 56.718 0.233 RESID 126 (F): CB 40.300 40.300 40.795 -0.495 RESID 126 (F): H 7.645 7.645 7.401 0.244 RESID 127 (T): N 107.038 107.038 113.650 -6.612 RESID 127 (T): HA 4.370 4.370 4.415 -0.045 RESID 127 (T): C 175.100 175.100 174.704 0.396 RESID 127 (T): CA 61.080 61.080 61.786 -0.706 RESID 127 (T): CB 70.500 70.500 69.964 0.536 RESID 127 (T): H 7.306 7.306 8.370 -1.063 RESID 128 (S): N 118.150 118.150 119.882 -1.732 RESID 128 (S): HA 4.650 4.650 4.641 0.009 RESID 128 (S): C 175.760 175.760 173.385 2.375 RESID 128 (S): CA 55.813 55.813 57.542 -1.729 RESID 128 (S): CB 65.300 65.300 64.333 0.967 RESID 128 (S): H 7.354 7.354 7.974 -0.620 RESID 129 (P): HA 4.764 4.764 4.527 0.237 RESID 129 (P): C 178.860 178.860 178.317 0.543 RESID 129 (P): CA 62.728 62.728 64.023 -1.295 RESID 129 (P): CB 32.400 32.400 32.400 -0.000 RESID 130 (K): N 122.158 122.158 119.420 2.738 RESID 130 (K): HA 4.210 4.210 4.113 0.097 RESID 130 (K): C 176.890 176.890 175.557 1.333 RESID 130 (K): CA 61.375 61.375 60.233 1.142 RESID 130 (K): CB 30.350 30.350 30.973 -0.623 RESID 131 (P): HA 4.533 4.533 4.385 0.148 RESID 131 (P): C 173.810 173.810 175.833 -2.023 RESID 131 (P): CA 64.510 64.510 63.525 0.985 RESID 131 (P): CB 31.745 31.745 31.793 -0.048 RESID 132 (V): N 114.480 114.480 113.546 0.934 RESID 132 (V): HA 5.158 5.158 5.088 0.070 RESID 132 (V): C 175.137 175.137 174.184 0.953 RESID 132 (V): CA 59.800 59.800 59.241 0.559 RESID 132 (V): CB 34.780 34.780 35.454 -0.674 RESID 132 (V): H 6.716 6.716 7.562 -0.846 RESID 133 (I): N 120.670 120.670 113.251 7.419 RESID 133 (I): HA 4.392 4.392 4.599 -0.207 RESID 133 (I): C 175.485 175.485 175.329 0.156 RESID 133 (I): CA 60.000 60.000 59.226 0.774 RESID 133 (I): CB 42.020 42.020 41.273 0.747 RESID 133 (I): H 8.740 8.740 7.639 1.101 RESID 134 (A): N 122.454 122.454 121.799 0.655 RESID 134 (A): HA 3.953 3.953 4.001 -0.048 RESID 134 (A): C 178.387 178.387 176.477 1.910 RESID 134 (A): CA 53.050 53.050 53.230 -0.180 RESID 134 (A): CB 16.982 16.982 17.241 -0.260 RESID 134 (A): H 8.490 8.490 8.659 -0.169 RESID 135 (D): N 117.310 117.310 116.222 1.088 RESID 135 (D): HA 4.244 4.244 4.345 -0.101 RESID 135 (D): C 176.390 176.390 175.834 0.556 RESID 135 (D): CA 55.120 55.120 54.708 0.412 RESID 135 (D): CB 39.865 39.865 39.900 -0.035 RESID 136 (G): N 104.336 104.336 105.771 -1.435 RESID 136 (G): C 174.940 174.940 174.567 0.373 RESID 136 (G): CA 45.150 45.150 45.239 -0.089 RESID 136 (G): H 7.592 7.592 8.046 -0.454 RESID 137 (Q): N 118.675 118.675 118.857 -0.182 RESID 137 (Q): HA 4.062 4.062 4.650 -0.588 RESID 137 (Q): C 176.420 176.420 175.003 1.417 RESID 137 (Q): CA 57.760 57.760 56.372 1.388 RESID 137 (Q): CB 30.400 30.400 31.594 -1.194 RESID 137 (Q): H 7.843 7.843 8.370 -0.527 RESID 138 (L): N 118.160 118.160 119.100 -0.940 RESID 138 (L): HA 4.961 4.961 4.964 -0.003 RESID 138 (L): C 175.700 175.700 176.343 -0.643 RESID 138 (L): CA 53.705 53.705 53.491 0.214 RESID 138 (L): CB 46.480 46.480 44.834 1.645 RESID 138 (L): H 7.356 7.356 7.379 -0.023 RESID 139 (F): N 119.060 119.060 121.951 -2.891 RESID 139 (F): HA 5.344 5.344 4.473 0.871 RESID 139 (F): C 178.850 178.850 176.369 2.481 RESID 139 (F): CA 56.670 56.670 58.624 -1.954 RESID 139 (F): CB 43.652 43.652 38.311 5.341 RESID 139 (F): H 10.026 10.026 8.785 1.241 RESID 140 (V): N 109.905 109.905 110.236 -0.331 RESID 140 (V): HA 3.500 3.500 2.172 1.328 RESID 140 (V): C 172.860 172.860 173.869 -1.009 RESID 140 (V): CA 61.812 61.812 62.614 -0.802 RESID 140 (V): CB 30.250 30.250 29.455 0.795 RESID 140 (V): H 7.550 7.550 7.496 0.054 RESID 141 (G): N 106.600 106.600 104.030 2.570 RESID 141 (G): C 171.350 171.350 172.641 -1.291 RESID 141 (G): CA 45.460 45.460 44.542 0.918 RESID 141 (G): H 7.052 7.052 7.182 -0.130 RESID 142 (L): N 117.820 117.820 119.645 -1.825 RESID 142 (L): HA 4.962 4.962 4.358 0.604 RESID 142 (L): CA 55.600 55.600 54.427 1.173 RESID 142 (L): CB 37.930 37.930 42.913 -4.983 RESID 142 (L): H 7.643 7.643 8.551 -0.908 RESID 143 (A): HA 4.220 4.220 3.983 0.237 RESID 143 (A): C 175.505 175.505 175.342 0.163 RESID 143 (A): CA 49.600 49.600 50.391 -0.791 RESID 143 (A): CB 23.330 23.330 19.050 4.280 RESID 144 (L): N 124.960 124.960 121.353 3.607 RESID 144 (L): HA 4.780 4.780 4.405 0.375 RESID 144 (L): C 174.700 174.700 174.806 -0.106 RESID 144 (L): CA 52.790 52.790 53.457 -0.667 RESID 144 (L): CB 45.300 45.300 45.733 -0.433 RESID 144 (L): H 8.583 8.583 7.502 1.081 RESID 145 (D): N 119.100 119.100 118.907 0.193 RESID 145 (D): HA 5.422 5.422 5.430 -0.008 RESID 145 (D): C 176.180 176.180 175.462 0.718 RESID 145 (D): CA 53.600 53.600 52.695 0.905 RESID 145 (D): CB 43.180 43.180 44.802 -1.622 RESID 147 (T): HA 4.093 4.093 4.644 -0.551 RESID 147 (T): C 175.858 175.858 174.949 0.909 RESID 147 (T): CA 66.400 66.400 64.016 2.384 RESID 147 (T): CB 69.400 69.400 70.585 -1.185 RESID 147 (T): H 8.745 8.745 8.771 -0.026 RESID 148 (N): N 115.408 115.408 117.081 -1.673 RESID 148 (N): HA 5.010 5.010 4.820 0.190 RESID 148 (N): C 175.750 175.750 176.215 -0.465 RESID 148 (N): CA 53.400 53.400 53.941 -0.540 RESID 148 (N): CB 41.900 41.900 40.053 1.847 RESID 148 (N): H 8.975 8.975 8.824 0.151 RESID 149 (Q): N 117.900 117.900 118.367 -0.467 RESID 149 (Q): HA 4.936 4.936 4.404 0.532 RESID 149 (Q): C 178.280 178.280 176.288 1.992 RESID 149 (Q): CA 53.730 53.730 54.891 -1.161 RESID 149 (Q): CB 29.790 29.790 29.982 -0.192 RESID 149 (Q): H 7.430 7.430 8.811 -1.381 RESID 150 (Y): N 121.060 121.060 120.032 1.028 RESID 150 (Y): HA 4.671 4.671 4.357 0.314 RESID 150 (Y): C 178.680 178.680 176.307 2.373 RESID 150 (Y): CA 57.930 57.930 59.636 -1.706 RESID 150 (Y): CB 38.860 38.860 37.314 1.546 RESID 150 (Y): H 8.115 8.115 7.974 0.141 RESID 151 (D): N 121.175 121.175 120.157 1.018 RESID 151 (D): CA 57.000 57.000 56.282 0.717 RESID 151 (D): CB 42.000 42.000 40.443 1.558 RESID 152 (L): HA 4.590 4.590 4.235 0.355 RESID 152 (L): C 178.300 178.300 177.886 0.414 RESID 152 (L): CA 54.788 54.788 55.956 -1.168 RESID 152 (L): CB 42.200 42.200 41.896 0.304 RESID 153 (S): N 116.170 116.170 116.028 0.142 RESID 153 (S): HA 3.911 3.911 3.962 -0.051 RESID 153 (S): CA 63.400 63.400 62.103 1.297 RESID 153 (S): CB 63.200 63.200 62.805 0.395 RESID 153 (S): H 7.378 7.378 7.738 -0.360 RESID 154 (D): N 121.640 121.640 121.079 0.561 RESID 154 (D): HA 4.240 4.240 4.332 -0.092 RESID 154 (D): CA 59.300 59.300 57.358 1.942 RESID 154 (D): CB 40.000 40.000 40.993 -0.993 RESID 155 (E): HA 4.170 4.170 4.054 0.116 RESID 155 (E): C 179.420 179.420 179.075 0.345 RESID 155 (E): CA 59.200 59.200 59.110 0.090 RESID 155 (E): CB 29.480 29.480 29.478 0.002 RESID 156 (R): N 121.230 121.230 119.092 2.138 RESID 156 (R): HA 4.276 4.276 4.295 -0.019 RESID 156 (R): C 177.350 177.350 179.388 -2.038 RESID 156 (R): CA 59.950 59.950 59.475 0.475 RESID 156 (R): CB 31.100 31.100 30.212 0.888 RESID 157 (I): N 118.190 118.190 120.229 -2.039 RESID 157 (I): HA 3.430 3.430 3.636 -0.206 RESID 157 (I): C 178.480 178.480 177.761 0.719 RESID 157 (I): CA 66.560 66.560 65.597 0.963 RESID 157 (I): CB 38.480 38.480 37.817 0.663 RESID 157 (I): H 8.705 8.705 8.360 0.345 RESID 158 (Q): N 119.975 119.975 120.444 -0.469 RESID 158 (Q): HA 3.956 3.956 3.900 0.056 RESID 158 (Q): C 178.730 178.730 178.305 0.425 RESID 158 (Q): CA 60.700 60.700 59.282 1.418 RESID 158 (Q): CB 28.482 28.482 28.300 0.182 RESID 158 (Q): H 8.262 8.262 8.472 -0.210 RESID 159 (S): N 115.466 115.466 115.504 -0.038 RESID 159 (S): HA 4.446 4.446 4.273 0.173 RESID 159 (S): C 177.320 177.320 176.811 0.509 RESID 159 (S): CA 63.500 63.500 61.130 2.370 RESID 159 (S): CB 63.818 63.818 63.238 0.580 RESID 159 (S): H 8.440 8.440 8.338 0.102 RESID 160 (W): N 126.784 126.784 125.118 1.666 RESID 160 (W): HA 4.454 4.454 4.436 0.018 RESID 160 (W): C 177.934 177.934 177.586 0.348 RESID 160 (W): CA 62.745 62.745 61.989 0.756 RESID 160 (W): CB 29.350 29.350 29.378 -0.028 RESID 160 (W): H 9.243 9.243 7.807 1.436 RESID 161 (C): N 116.395 116.395 118.943 -2.548 RESID 161 (C): HA 3.886 3.886 3.647 0.239 RESID 161 (C): C 176.245 176.245 177.063 -0.818 RESID 161 (C): CA 65.300 65.300 64.794 0.506 RESID 161 (C): CB 27.723 27.723 27.143 0.580 RESID 161 (C): H 8.845 8.845 9.104 -0.259 RESID 162 (E): N 118.030 118.030 119.316 -1.286 RESID 162 (E): HA 3.920 3.920 3.856 0.064 RESID 162 (E): C 178.700 178.700 178.735 -0.035 RESID 162 (E): CA 59.800 59.800 59.474 0.326 RESID 162 (E): CB 29.500 29.500 29.252 0.249 RESID 163 (Q): N 120.650 120.650 119.642 1.008 RESID 163 (Q): HA 4.173 4.173 4.046 0.127 RESID 163 (Q): C 179.700 179.700 178.562 1.138 RESID 163 (Q): CA 59.688 59.688 58.962 0.726 RESID 163 (Q): CB 28.900 28.900 28.808 0.092 RESID 163 (Q): H 8.148 8.148 7.807 0.341 RESID 164 (I): N 114.836 114.836 116.668 -1.832 RESID 164 (I): HA 4.060 4.060 3.691 0.369 RESID 164 (I): C 178.676 178.676 177.653 1.023 RESID 164 (I): CA 66.160 66.160 64.361 1.800 RESID 164 (I): CB 37.630 37.630 37.326 0.304 RESID 164 (I): H 8.958 8.958 8.236 0.722 RESID 165 (L): N 123.700 123.700 120.336 3.364 RESID 165 (L): HA 4.100 4.100 4.076 0.024 RESID 165 (L): C 180.548 180.548 178.313 2.235 RESID 165 (L): CA 58.150 58.150 58.002 0.149 RESID 165 (L): CB 41.130 41.130 41.375 -0.245 RESID 165 (L): H 7.830 7.830 7.624 0.206 RESID 166 (N): N 120.160 120.160 118.129 2.031 RESID 166 (N): HA 4.570 4.570 4.333 0.237 RESID 166 (N): C 175.690 175.690 177.263 -1.573 RESID 166 (N): CA 55.946 55.946 56.579 -0.633 RESID 166 (N): CB 38.480 38.480 38.539 -0.059 RESID 166 (N): H 7.706 7.706 7.945 -0.239 RESID 167 (E): N 121.286 121.286 121.063 0.223 RESID 167 (E): HA 4.104 4.104 4.481 -0.377 RESID 167 (E): C 180.520 180.520 179.046 1.474 RESID 167 (E): CA 59.920 59.920 58.601 1.319 RESID 167 (E): CB 30.925 30.925 29.826 1.099 RESID 168 (M): N 118.622 118.622 116.149 2.473 RESID 168 (M): HA 3.996 3.996 4.548 -0.552 RESID 168 (M): C 176.856 176.856 177.555 -0.699 RESID 168 (M): CA 59.500 59.500 58.336 1.164 RESID 168 (M): CB 33.700 33.700 32.979 0.721 RESID 168 (M): H 8.723 8.723 8.261 0.462 RESID 169 (A): N 121.760 121.760 122.747 -0.987 RESID 169 (A): HA 4.156 4.156 4.278 -0.122 RESID 169 (A): C 179.790 179.790 180.114 -0.324 RESID 169 (A): CA 54.800 54.800 54.224 0.576 RESID 169 (A): CB 18.220 18.220 19.011 -0.791 RESID 169 (A): H 7.494 7.494 7.606 -0.112 RESID 170 (E): N 116.970 116.970 119.082 -2.112 RESID 170 (E): HA 4.091 4.091 4.073 0.018 RESID 170 (E): C 177.745 177.745 178.770 -1.025 RESID 170 (E): CA 58.000 58.000 58.885 -0.885 RESID 170 (E): CB 29.730 29.730 29.210 0.520 RESID 171 (H): N 118.150 118.150 120.121 -1.971 RESID 171 (H): HA 4.470 4.470 4.353 0.117 RESID 171 (H): C 175.848 175.848 176.186 -0.338 RESID 171 (H): CA 57.600 57.600 58.559 -0.959 RESID 171 (H): CB 30.800 30.800 29.812 0.988 RESID 171 (H): H 7.717 7.717 7.972 -0.255 RESID 172 (Y): N 119.483 119.483 118.341 1.142 RESID 172 (Y): HA 4.591 4.591 4.372 0.219 RESID 172 (Y): C 174.590 174.590 175.789 -1.199 RESID 172 (Y): CA 57.813 57.813 58.219 -0.406 RESID 172 (Y): CB 38.900 38.900 38.801 0.099 RESID 172 (Y): H 7.778 7.778 7.850 -0.072 N HA C CA CB H RESID 3 (M): 3.616 0.395 -1.220 -0.107 -2.080 -0.009 RESID 4 (G): 5.829 ----- -1.430 -0.202 ----- -0.007 RESID 5 (L): 6.317 0.998 0.992 -0.377 0.839 0.931 RESID 6 (F): 1.075 -0.004 0.875 0.568 -0.299 -0.014 RESID 7 (Y): 1.431 0.240 -2.426 -1.049 -0.412 0.151 RESID 8 (G): -1.137 ----- -0.615 -1.987 ----- -1.739 RESID 9 (S): 0.392 ----- -0.042 0.287 ----- 1.695 RESID 17 (A): ----- -0.252 -1.473 0.211 -0.009 0.434 RESID 18 (A): -1.501 -0.237 -0.354 -0.253 -0.095 -0.967 RESID 19 (E): -1.092 -0.439 -0.432 0.326 0.106 ----- RESID 20 (K): -0.135 0.291 -3.882 -2.149 0.644 ----- RESID 21 (I): ----- -0.264 -0.348 0.059 -0.003 -0.305 RESID 22 (R): 0.879 -0.437 -0.965 0.355 -0.567 ----- RESID 23 (D): -1.087 -0.097 -0.152 0.314 -0.511 ----- RESID 24 (I): 1.885 -0.067 0.395 0.041 0.228 0.247 RESID 25 (I): 3.367 -0.181 0.044 2.564 -1.066 0.439 RESID 26 (G): 4.005 ----- 1.199 -0.113 ----- 0.121 RESID 27 (P): ----- 0.004 -0.910 0.618 0.083 ----- RESID 28 (E): -1.715 0.045 0.047 -0.695 -0.219 ----- RESID 29 (L): 7.918 -0.139 0.935 1.610 1.388 0.396 RESID 30 (V): -0.726 -0.404 -1.587 0.520 -1.245 0.196 RESID 31 (T): 4.172 -0.440 -0.176 0.638 -1.114 -0.801 RESID 32 (L): 2.145 0.185 -0.050 -0.253 0.816 0.042 RESID 33 (H): -2.995 -0.298 -1.946 1.011 0.770 0.141 RESID 34 (N): 2.940 -0.159 2.361 -1.047 0.500 0.262 RESID 35 (L): 2.660 0.208 -0.826 -0.134 0.826 0.378 RESID 36 (K): 2.457 -0.136 -0.720 1.222 0.689 ----- RESID 37 (D): -1.154 0.131 -0.697 -0.374 2.186 ----- RESID 38 (D): 3.476 -0.051 0.087 -0.263 -1.961 ----- RESID 39 (S): -2.571 -0.131 0.637 -2.440 1.585 -0.354 RESID 40 (P): ----- -0.496 -1.584 -1.194 -0.407 ----- RESID 41 (K): 1.622 -0.273 0.868 -0.517 0.643 ----- RESID 42 (L): -2.856 0.088 -0.065 -0.591 0.685 0.032 RESID 43 (M): 2.114 -0.458 -0.122 1.500 0.696 0.104 RESID 44 (E): -6.757 -0.378 -0.761 0.519 0.138 ----- RESID 45 (Q): -2.329 0.214 -0.768 -1.254 -0.266 0.036 RESID 46 (Y): 0.534 0.145 -1.024 0.754 3.150 -0.375 RESID 47 (D): -1.390 0.074 -0.090 -0.074 1.293 ----- RESID 48 (V): 1.677 0.052 -0.248 -0.449 2.811 -0.420 RESID 49 (L): -0.138 0.524 -0.186 -1.790 -0.157 0.481 RESID 50 (I): -3.223 1.061 0.923 -1.421 0.480 -0.086 RESID 51 (L): -1.160 1.907 -0.952 -0.388 -0.010 0.420 RESID 52 (G): -2.773 ----- 2.883 0.802 ----- 0.288 RESID 53 (I): 2.535 -0.263 1.414 -1.653 0.703 1.281 RESID 54 (P): ----- -0.085 -1.416 0.116 0.281 ----- RESID 55 (T): -5.418 0.156 0.034 -0.322 1.363 -1.167 RESID 56 (W): 1.147 ----- ----- -3.692 ----- 0.693 RESID 58 (F): ----- 1.776 3.319 -2.138 3.949 ----- RESID 59 (G): 3.093 ----- ----- 0.856 ----- 0.771 RESID 60 (E): ----- ----- 0.400 ----- ----- ----- RESID 61 (I): 1.177 0.921 ----- -0.494 1.406 0.056 RESID 62 (Q): ----- ----- ----- ----- 1.464 ----- RESID 63 (E): ----- 0.148 -0.481 0.233 -0.146 ----- RESID 64 (D): 0.631 0.176 1.005 1.127 0.458 ----- RESID 65 (W): 0.443 -0.192 0.752 -0.098 -0.914 -0.245 RESID 66 (E): 0.315 -0.389 -0.016 0.359 -0.523 ----- RESID 67 (A): -2.819 0.043 0.684 -0.309 -0.068 -0.788 RESID 68 (V): -3.769 0.326 -0.229 -2.571 0.125 -0.230 RESID 69 (W): 1.706 0.018 1.847 -1.239 2.024 -0.238 RESID 70 (D): -1.059 0.354 0.438 -0.164 -1.211 ----- RESID 71 (Q): 2.729 -0.040 0.703 0.266 -0.771 0.083 RESID 72 (L): -3.190 -0.150 -0.522 -0.028 0.435 -0.428 RESID 73 (D): -4.097 -0.186 0.662 0.573 -0.593 ----- RESID 74 (D): -1.765 0.168 -0.534 -0.898 0.393 ----- RESID 75 (L): -1.691 0.112 0.294 -0.508 1.145 -0.318 RESID 76 (N): 3.033 0.148 0.623 -1.685 -1.557 0.806 RESID 77 (L): -0.261 -0.251 -1.089 -1.891 -0.318 0.174 RESID 78 (E): -0.662 -0.423 0.635 0.644 -0.012 ----- RESID 79 (G): -0.577 ----- 0.818 -0.024 ----- -0.469 RESID 80 (K): 0.188 -0.001 -0.797 0.688 -0.482 ----- RESID 81 (I): -0.078 0.409 -0.870 -1.775 0.574 -0.689 RESID 82 (V): 1.202 0.131 -1.701 -0.110 -0.454 -0.341 RESID 83 (A): 1.264 -0.289 -0.457 0.332 1.815 0.206 RESID 84 (L): 0.897 0.511 -0.284 -0.584 0.092 1.798 RESID 85 (Y): -4.147 -0.342 -0.835 0.228 1.806 0.574 RESID 86 (G): 1.366 ----- -0.646 0.101 ----- 0.366 RESID 87 (L): 1.561 0.406 3.105 0.161 0.252 -1.465 RESID 88 (G): 0.954 ----- -0.214 0.557 ----- 0.053 RESID 89 (D): 1.961 -0.151 -1.008 0.170 -0.153 ----- RESID 90 (Q): -2.148 -0.100 -4.370 0.956 0.062 -0.786 RESID 91 (L): -2.815 0.398 2.356 0.545 0.398 -1.471 RESID 92 (G): 4.400 ----- 0.467 1.444 ----- 1.437 RESID 93 (Y): 1.909 1.209 1.512 -1.606 4.163 0.062 RESID 94 (G): 8.374 ----- 2.668 4.029 ----- -0.416 RESID 95 (E): 2.777 -0.305 -2.326 -0.210 -2.486 ----- RESID 96 (W): 0.538 0.290 0.870 0.501 -0.654 0.343 RESID 97 (F): 1.508 0.299 ----- -0.038 0.920 -1.017 RESID 98 (L): ----- -0.047 -0.253 0.943 -0.493 0.332 RESID 99 (D): 3.144 -0.325 1.891 1.800 -0.826 ----- RESID 100 (A): -2.012 -0.291 -0.689 0.536 1.548 0.635 RESID 101 (L): -1.909 -0.279 0.433 0.614 1.094 -0.961 RESID 102 (G): -2.173 ----- 0.010 0.489 ----- -0.314 RESID 103 (M): -1.144 -0.088 1.129 -0.138 -0.473 0.338 RESID 104 (L): 2.784 -0.246 -0.814 0.396 0.155 0.096 RESID 105 (H): -0.949 -0.279 0.483 0.100 -1.398 -0.332 RESID 106 (D): 0.517 0.071 0.958 0.485 -0.472 ----- RESID 107 (K): 2.158 0.054 -0.805 -0.420 -0.772 ----- RESID 108 (L): -1.878 -0.370 0.158 -0.212 -0.365 -0.033 RESID 109 (S): 0.640 -0.014 -0.420 0.661 -0.167 0.083 RESID 110 (T): -2.517 0.274 0.290 -2.052 0.016 -0.793 RESID 111 (K): -0.975 0.037 0.138 0.190 -1.607 ----- RESID 112 (G): -0.685 ----- 1.744 1.384 ----- 0.711 RESID 113 (V): -2.846 0.210 -0.342 -1.413 0.881 -0.229 RESID 114 (K): 1.241 0.075 0.179 0.127 -1.093 ----- RESID 115 (F): -0.258 0.196 1.106 1.617 0.661 -0.003 RESID 116 (V): -0.914 -0.169 -0.631 -1.315 -0.551 -0.191 RESID 117 (G): -2.291 ----- 1.244 1.845 ----- 0.326 RESID 118 (Y): 0.893 0.316 2.402 -2.396 -2.973 0.635 RESID 119 (W): 4.433 0.834 -0.584 -0.914 2.432 -0.532 RESID 120 (P): ----- -0.045 0.262 0.956 -0.438 ----- RESID 121 (T): -4.390 0.731 0.821 -2.038 1.143 -1.060 RESID 122 (E): 2.775 0.191 -0.211 0.501 0.075 ----- RESID 123 (G): 3.844 ----- 0.566 -0.103 ----- 0.169 RESID 124 (Y): -0.882 0.306 2.104 0.092 -0.269 0.310 RESID 125 (E): 2.625 0.530 -1.689 0.712 -1.400 ----- RESID 126 (F): 0.620 -0.350 -0.546 0.233 -0.495 0.244 RESID 127 (T): -6.612 -0.045 0.396 -0.706 0.536 -1.063 RESID 128 (S): -1.732 0.009 2.375 -1.729 0.967 -0.620 RESID 129 (P): ----- 0.237 0.543 -1.295 -0.000 ----- RESID 130 (K): 2.738 0.097 1.333 1.142 -0.623 ----- RESID 131 (P): ----- 0.148 -2.023 0.985 -0.048 ----- RESID 132 (V): 0.934 0.070 0.953 0.559 -0.674 -0.846 RESID 133 (I): 7.419 -0.207 0.156 0.774 0.747 1.101 RESID 134 (A): 0.655 -0.048 1.910 -0.180 -0.260 -0.169 RESID 135 (D): 1.088 -0.101 0.556 0.412 -0.035 ----- RESID 136 (G): -1.435 ----- 0.373 -0.089 ----- -0.454 RESID 137 (Q): -0.182 -0.588 1.417 1.388 -1.194 -0.527 RESID 138 (L): -0.940 -0.003 -0.643 0.214 1.645 -0.023 RESID 139 (F): -2.891 0.871 2.481 -1.954 5.341 1.241 RESID 140 (V): -0.331 1.328 -1.009 -0.802 0.795 0.054 RESID 141 (G): 2.570 ----- -1.291 0.918 ----- -0.130 RESID 142 (L): -1.825 0.604 ----- 1.173 -4.983 -0.908 RESID 143 (A): ----- 0.237 0.163 -0.791 4.280 ----- RESID 144 (L): 3.607 0.375 -0.106 -0.667 -0.433 1.081 RESID 145 (D): 0.193 -0.008 0.718 0.905 -1.622 ----- RESID 147 (T): ----- -0.551 0.909 2.384 -1.185 -0.026 RESID 148 (N): -1.673 0.190 -0.465 -0.540 1.847 0.151 RESID 149 (Q): -0.467 0.532 1.992 -1.161 -0.192 -1.381 RESID 150 (Y): 1.028 0.314 2.373 -1.706 1.546 0.141 RESID 151 (D): 1.018 ----- ----- 0.717 1.558 ----- RESID 152 (L): ----- 0.355 0.414 -1.168 0.304 ----- RESID 153 (S): 0.142 -0.051 ----- 1.297 0.395 -0.360 RESID 154 (D): 0.561 -0.092 ----- 1.942 -0.993 ----- RESID 155 (E): ----- 0.116 0.345 0.090 0.002 ----- RESID 156 (R): 2.138 -0.019 -2.038 0.475 0.888 ----- RESID 157 (I): -2.039 -0.206 0.719 0.963 0.663 0.345 RESID 158 (Q): -0.469 0.056 0.425 1.418 0.182 -0.210 RESID 159 (S): -0.038 0.173 0.509 2.370 0.580 0.102 RESID 160 (W): 1.666 0.018 0.348 0.756 -0.028 1.436 RESID 161 (C): -2.548 0.239 -0.818 0.506 0.580 -0.259 RESID 162 (E): -1.286 0.064 -0.035 0.326 0.249 ----- RESID 163 (Q): 1.008 0.127 1.138 0.726 0.092 0.341 RESID 164 (I): -1.832 0.369 1.023 1.800 0.304 0.722 RESID 165 (L): 3.364 0.024 2.235 0.149 -0.245 0.206 RESID 166 (N): 2.031 0.237 -1.573 -0.633 -0.059 -0.239 RESID 167 (E): 0.223 -0.377 1.474 1.319 1.099 ----- RESID 168 (M): 2.473 -0.552 -0.699 1.164 0.721 0.462 RESID 169 (A): -0.987 -0.122 -0.324 0.576 -0.791 -0.112 RESID 170 (E): -2.112 0.018 -1.025 -0.885 0.520 ----- RESID 171 (H): -1.971 0.117 -0.338 -0.959 0.988 -0.255 RESID 172 (Y): 1.142 0.219 -1.199 -0.406 0.099 -0.072 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 145 Average Difference: -0.317 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 173 Average Difference: -0.060 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 153 Average Difference: -0.114 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 160 Average Difference: -0.010 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 143 Average Difference: -0.210 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 113 Average Difference: -0.005 +/- 0.656 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 120.282 2.684 RESID 2 (N): HA 5.175 5.175 5.285 -0.110 RESID 2 (N): C 175.200 175.200 174.661 0.539 RESID 2 (N): CA 52.920 52.920 52.551 0.369 RESID 2 (N): CB 40.000 40.000 42.479 -2.479 RESID 2 (N): H 9.392 9.392 9.139 0.253 RESID 3 (M): N 120.660 120.660 121.519 -0.859 RESID 3 (M): HA 5.565 5.565 5.152 0.413 RESID 3 (M): C 174.200 174.200 175.274 -1.074 RESID 3 (M): CA 54.550 54.550 54.179 0.371 RESID 3 (M): CB 34.100 34.100 35.380 -1.280 RESID 3 (M): H 8.745 8.745 8.852 -0.107 RESID 4 (G): N 115.792 115.792 109.957 5.835 RESID 4 (G): C 170.444 170.444 171.793 -1.349 RESID 4 (G): CA 42.887 42.887 43.303 -0.416 RESID 4 (G): H 8.989 8.989 9.037 -0.048 RESID 5 (L): N 131.175 131.175 128.287 2.888 RESID 5 (L): HA 6.322 6.322 5.234 1.088 RESID 5 (L): C 175.700 175.700 174.526 1.174 RESID 5 (L): CA 53.320 53.320 52.927 0.393 RESID 5 (L): CB 44.700 44.700 43.179 1.521 RESID 5 (L): H 8.917 8.917 8.800 0.117 RESID 6 (F): N 125.990 125.990 125.207 0.783 RESID 6 (F): HA 5.738 5.738 5.741 -0.003 RESID 6 (F): C 174.358 174.358 173.328 1.030 RESID 6 (F): CA 55.480 55.480 54.614 0.866 RESID 6 (F): CB 41.050 41.050 41.378 -0.328 RESID 6 (F): H 9.225 9.225 8.914 0.311 RESID 7 (Y): N 118.040 118.040 119.282 -1.242 RESID 7 (Y): HA 5.929 5.929 5.693 0.236 RESID 7 (Y): C 171.690 171.690 176.312 -4.622 RESID 7 (Y): CA 55.460 55.460 56.950 -1.490 RESID 7 (Y): CB 40.800 40.800 43.166 -2.366 RESID 7 (Y): H 8.235 8.235 8.611 -0.376 RESID 8 (G): N 106.640 106.640 108.128 -1.488 RESID 8 (G): C 171.682 171.682 174.698 -3.016 RESID 8 (G): CA 44.050 44.050 44.221 -0.171 RESID 8 (G): H 6.996 6.996 8.833 -1.837 RESID 9 (S): N 118.164 118.164 114.342 3.822 RESID 9 (S): C 174.560 174.560 174.882 -0.322 RESID 9 (S): CA 57.140 57.140 59.993 -2.853 RESID 9 (S): H 9.680 9.680 8.447 1.233 RESID 17 (A): HA 3.630 3.630 3.909 -0.279 RESID 17 (A): C 177.740 177.740 179.132 -1.392 RESID 17 (A): CA 54.900 54.900 55.075 -0.175 RESID 17 (A): CB 17.790 17.790 17.929 -0.139 RESID 17 (A): H 8.055 8.055 8.154 -0.099 RESID 18 (A): N 120.026 120.026 120.511 -0.485 RESID 18 (A): HA 3.713 3.713 4.224 -0.511 RESID 18 (A): C 179.040 179.040 179.753 -0.713 RESID 18 (A): CA 54.860 54.860 55.432 -0.572 RESID 18 (A): CB 18.200 18.200 18.244 -0.044 RESID 18 (A): H 7.015 7.015 7.842 -0.827 RESID 19 (E): N 116.656 116.656 118.549 -1.893 RESID 19 (E): HA 3.580 3.580 4.077 -0.497 RESID 19 (E): C 178.487 178.487 179.433 -0.946 RESID 19 (E): CA 59.670 59.670 59.461 0.209 RESID 19 (E): CB 29.400 29.400 29.250 0.149 RESID 20 (K): N 120.100 120.100 120.108 -0.008 RESID 20 (K): HA 4.346 4.346 4.077 0.269 RESID 20 (K): C 175.330 175.330 179.227 -3.897 RESID 20 (K): CA 57.100 57.100 59.407 -2.307 RESID 20 (K): CB 33.000 33.000 32.480 0.520 RESID 21 (I): HA 3.465 3.465 3.686 -0.221 RESID 21 (I): C 177.680 177.680 178.020 -0.340 RESID 21 (I): CA 65.640 65.640 65.507 0.133 RESID 21 (I): CB 38.030 38.030 38.041 -0.011 RESID 21 (I): H 8.220 8.220 8.560 -0.340 RESID 22 (R): N 119.433 119.433 118.333 1.100 RESID 22 (R): HA 3.550 3.550 3.963 -0.413 RESID 22 (R): C 177.268 177.268 178.259 -0.991 RESID 22 (R): CA 59.760 59.760 59.295 0.465 RESID 22 (R): CB 28.900 28.900 29.524 -0.624 RESID 23 (D): N 118.945 118.945 120.107 -1.162 RESID 23 (D): HA 4.342 4.342 4.437 -0.095 RESID 23 (D): C 178.470 178.470 178.691 -0.221 RESID 23 (D): CA 57.450 57.450 57.173 0.277 RESID 23 (D): CB 40.370 40.370 40.924 -0.554 RESID 24 (I): N 121.200 121.200 119.227 1.973 RESID 24 (I): HA 3.734 3.734 3.799 -0.065 RESID 24 (I): C 178.297 178.297 177.892 0.405 RESID 24 (I): CA 64.500 64.500 64.490 0.010 RESID 24 (I): CB 38.740 38.740 38.479 0.261 RESID 24 (I): H 8.160 8.160 7.962 0.198 RESID 25 (I): N 121.166 121.166 117.663 3.503 RESID 25 (I): HA 3.643 3.643 3.811 -0.168 RESID 25 (I): C 176.825 176.825 176.753 0.072 RESID 25 (I): CA 65.890 65.890 63.222 2.668 RESID 25 (I): CB 37.750 37.750 38.777 -1.027 RESID 25 (I): H 8.480 8.480 7.791 0.689 RESID 26 (G): N 109.050 109.050 105.016 4.034 RESID 26 (G): C 173.800 173.800 172.587 1.213 RESID 26 (G): CA 44.400 44.400 44.492 -0.092 RESID 26 (G): H 7.945 7.945 7.810 0.135 RESID 27 (P): HA 4.363 4.363 4.429 -0.066 RESID 27 (P): C 177.157 177.157 176.742 0.415 RESID 27 (P): CA 64.530 64.530 63.897 0.633 RESID 27 (P): CB 32.000 32.000 32.033 -0.033 RESID 28 (E): N 116.510 116.510 116.764 -0.254 RESID 28 (E): HA 4.260 4.260 4.214 0.046 RESID 28 (E): C 177.000 177.000 177.021 -0.021 RESID 28 (E): CA 57.680 57.680 57.850 -0.170 RESID 28 (E): CB 28.620 28.620 29.192 -0.572 RESID 29 (L): N 120.334 120.334 112.829 7.505 RESID 29 (L): HA 4.650 4.650 4.989 -0.339 RESID 29 (L): C 175.676 175.676 174.930 0.746 RESID 29 (L): CA 55.924 55.924 54.834 1.089 RESID 29 (L): CB 44.880 44.880 44.273 0.607 RESID 29 (L): H 7.924 7.924 7.536 0.388 RESID 30 (V): N 118.900 118.900 120.213 -1.313 RESID 30 (V): HA 4.639 4.639 5.023 -0.384 RESID 30 (V): C 174.368 174.368 175.541 -1.173 RESID 30 (V): CA 61.110 61.110 60.224 0.886 RESID 30 (V): CB 34.500 34.500 35.038 -0.538 RESID 30 (V): H 7.486 7.486 7.382 0.104 RESID 31 (T): N 124.000 124.000 119.475 4.525 RESID 31 (T): HA 4.331 4.331 4.721 -0.390 RESID 31 (T): C 172.670 172.670 172.900 -0.230 RESID 31 (T): CA 61.784 61.784 60.800 0.984 RESID 31 (T): CB 70.483 70.483 71.305 -0.822 RESID 31 (T): H 7.947 7.947 8.805 -0.858 RESID 32 (L): N 127.408 127.408 125.426 1.982 RESID 32 (L): HA 4.637 4.637 4.835 -0.198 RESID 32 (L): C 176.425 176.425 176.410 0.015 RESID 32 (L): CA 54.760 54.760 54.289 0.470 RESID 32 (L): CB 43.809 43.809 43.562 0.247 RESID 32 (L): H 8.614 8.614 8.501 0.113 RESID 33 (H): N 120.230 120.230 121.994 -1.764 RESID 33 (H): HA 4.420 4.420 5.040 -0.620 RESID 33 (H): C 171.914 171.914 173.198 -1.284 RESID 33 (H): CA 55.300 55.300 55.202 0.098 RESID 33 (H): CB 32.050 32.050 33.648 -1.598 RESID 33 (H): H 9.130 9.130 9.005 0.125 RESID 34 (N): N 123.987 123.987 125.616 -1.629 RESID 34 (N): HA 3.600 3.600 5.356 -1.756 RESID 34 (N): C 177.930 177.930 175.395 2.535 RESID 34 (N): CA 51.730 51.730 52.126 -0.396 RESID 34 (N): CB 38.747 38.747 40.255 -1.508 RESID 34 (N): H 8.759 8.759 9.138 -0.379 RESID 35 (L): N 128.751 128.751 126.349 2.402 RESID 35 (L): HA 4.290 4.290 4.490 -0.200 RESID 35 (L): C 177.363 177.363 178.104 -0.741 RESID 35 (L): CA 56.550 56.550 56.549 0.001 RESID 35 (L): CB 42.762 42.762 41.770 0.992 RESID 35 (L): H 8.758 8.758 8.903 -0.145 RESID 36 (K): N 120.870 120.870 118.830 2.040 RESID 36 (K): HA 3.933 3.933 4.121 -0.188 RESID 36 (K): C 176.540 176.540 177.198 -0.658 RESID 36 (K): CA 59.260 59.260 58.315 0.945 RESID 36 (K): CB 32.800 32.800 32.658 0.142 RESID 37 (D): N 115.288 115.288 116.456 -1.168 RESID 37 (D): HA 4.747 4.747 4.702 0.045 RESID 37 (D): C 175.500 175.500 175.665 -0.165 RESID 37 (D): CA 54.805 54.805 54.668 0.137 RESID 37 (D): CB 44.650 44.650 43.562 1.088 RESID 38 (D): N 121.550 121.550 122.051 -0.501 RESID 38 (D): HA 4.865 4.865 4.757 0.108 RESID 38 (D): C 174.895 174.895 176.145 -1.250 RESID 38 (D): CA 52.840 52.840 54.534 -1.694 RESID 38 (D): CB 42.240 42.240 41.327 0.913 RESID 39 (S): N 115.170 115.170 119.505 -4.335 RESID 39 (S): HA 4.600 4.600 4.627 -0.027 RESID 39 (S): C 174.930 174.930 174.664 0.266 RESID 39 (S): CA 54.786 54.786 56.969 -2.183 RESID 39 (S): CB 64.840 64.840 63.196 1.644 RESID 39 (S): H 8.330 8.330 8.681 -0.351 RESID 40 (P): HA 4.000 4.000 4.428 -0.428 RESID 40 (P): C 176.620 176.620 178.130 -1.510 RESID 40 (P): CA 63.870 63.870 65.005 -1.135 RESID 40 (P): CB 31.360 31.360 31.706 -0.346 RESID 41 (K): N 120.913 120.913 119.277 1.636 RESID 41 (K): HA 3.896 3.896 4.136 -0.240 RESID 41 (K): C 179.580 179.580 178.714 0.866 RESID 41 (K): CA 58.000 58.000 58.653 -0.653 RESID 41 (K): CB 32.100 32.100 31.352 0.748 RESID 42 (L): N 118.206 118.206 120.271 -2.065 RESID 42 (L): HA 4.025 4.025 4.040 -0.015 RESID 42 (L): C 178.630 178.630 178.302 0.328 RESID 42 (L): CA 57.030 57.030 57.206 -0.176 RESID 42 (L): CB 41.820 41.820 41.121 0.699 RESID 42 (L): H 7.598 7.598 7.733 -0.135 RESID 43 (M): N 118.913 118.913 117.035 1.878 RESID 43 (M): HA 3.760 3.760 4.139 -0.379 RESID 43 (M): C 177.710 177.710 178.029 -0.319 RESID 43 (M): CA 59.864 59.864 58.512 1.352 RESID 43 (M): CB 32.680 32.680 31.958 0.722 RESID 43 (M): H 8.180 8.180 8.152 0.028 RESID 44 (E): N 110.906 110.906 118.487 -7.581 RESID 44 (E): HA 3.732 3.732 4.013 -0.281 RESID 44 (E): C 178.120 178.120 178.791 -0.671 RESID 44 (E): CA 59.450 59.450 59.040 0.410 RESID 44 (E): CB 29.800 29.800 29.345 0.455 RESID 45 (Q): N 115.770 115.770 117.627 -1.857 RESID 45 (Q): HA 4.190 4.190 3.949 0.241 RESID 45 (Q): C 175.480 175.480 176.548 -1.068 RESID 45 (Q): CA 56.100 56.100 57.270 -1.170 RESID 45 (Q): CB 28.490 28.490 28.708 -0.218 RESID 45 (Q): H 7.517 7.517 7.435 0.082 RESID 46 (Y): N 117.840 117.840 118.069 -0.229 RESID 46 (Y): HA 4.660 4.660 4.440 0.220 RESID 46 (Y): C 175.480 175.480 176.215 -0.735 RESID 46 (Y): CA 58.827 58.827 57.970 0.857 RESID 46 (Y): CB 41.720 41.720 38.651 3.069 RESID 46 (Y): H 6.955 6.955 7.206 -0.251 RESID 47 (D): N 121.540 121.540 121.844 -0.304 RESID 47 (D): HA 4.696 4.696 4.729 -0.033 RESID 47 (D): C 175.677 175.677 175.838 -0.161 RESID 47 (D): CA 56.812 56.812 57.106 -0.294 RESID 47 (D): CB 42.978 42.978 41.939 1.039 RESID 48 (V): N 118.666 118.666 118.093 0.573 RESID 48 (V): HA 5.057 5.057 5.027 0.030 RESID 48 (V): C 174.180 174.180 174.081 0.099 RESID 48 (V): CA 60.000 60.000 60.242 -0.242 RESID 48 (V): CB 36.200 36.200 35.167 1.033 RESID 48 (V): H 7.631 7.631 8.005 -0.374 RESID 49 (L): N 128.300 128.300 128.223 0.077 RESID 49 (L): HA 5.600 5.600 5.181 0.419 RESID 49 (L): C 174.810 174.810 175.169 -0.359 RESID 49 (L): CA 52.230 52.230 53.732 -1.502 RESID 49 (L): CB 45.400 45.400 44.913 0.486 RESID 49 (L): H 9.469 9.469 8.903 0.566 RESID 50 (I): N 124.400 124.400 127.831 -3.431 RESID 50 (I): HA 5.650 5.650 4.348 1.302 RESID 50 (I): C 175.286 175.286 174.228 1.058 RESID 50 (I): CA 59.900 59.900 61.434 -1.534 RESID 50 (I): CB 40.200 40.200 39.129 1.071 RESID 50 (I): H 9.213 9.213 9.255 -0.042 RESID 51 (L): N 127.410 127.410 129.000 -1.590 RESID 51 (L): HA 6.070 6.070 4.091 1.979 RESID 51 (L): C 174.540 174.540 175.614 -1.074 RESID 51 (L): CA 52.950 52.950 53.470 -0.520 RESID 51 (L): CB 43.190 43.190 42.405 0.785 RESID 51 (L): H 9.256 9.256 8.738 0.518 RESID 52 (G): N 108.290 108.290 111.662 -3.372 RESID 52 (G): C 174.330 174.330 171.704 2.626 RESID 52 (G): CA 44.040 44.040 43.503 0.537 RESID 52 (G): H 8.949 8.949 8.380 0.569 RESID 53 (I): N 124.912 124.912 123.561 1.351 RESID 53 (I): HA 4.175 4.175 4.538 -0.363 RESID 53 (I): C 174.470 174.470 172.826 1.644 RESID 53 (I): CA 55.850 55.850 58.102 -2.252 RESID 53 (I): CB 42.800 42.800 42.127 0.673 RESID 53 (I): H 8.612 8.612 7.376 1.236 RESID 54 (P): HA 4.812 4.812 4.567 0.245 RESID 54 (P): C 174.565 174.565 175.607 -1.042 RESID 54 (P): CA 61.850 61.850 62.313 -0.463 RESID 54 (P): CB 32.400 32.400 31.966 0.434 RESID 55 (T): N 116.040 116.040 117.674 -1.634 RESID 55 (T): HA 4.522 4.522 4.482 0.040 RESID 55 (T): C 173.990 173.990 173.181 0.809 RESID 55 (T): CA 62.845 62.845 61.750 1.095 RESID 55 (T): CB 70.795 70.795 71.370 -0.575 RESID 55 (T): H 7.663 7.663 7.879 -0.216 RESID 56 (W): N 130.540 130.540 125.126 5.414 RESID 56 (W): CA 54.800 54.800 57.008 -2.208 RESID 56 (W): H 9.075 9.075 8.471 0.604 RESID 58 (F): HA 4.540 4.540 4.457 0.083 RESID 58 (F): C 177.070 177.070 176.845 0.225 RESID 58 (F): CA 55.460 55.460 58.464 -3.004 RESID 58 (F): CB 41.200 41.200 39.432 1.768 RESID 59 (G): N 109.796 109.796 114.901 -5.105 RESID 59 (G): CA 45.763 45.763 44.843 0.920 RESID 59 (G): H 8.392 8.392 8.009 0.383 RESID 60 (E): C 175.660 175.660 175.682 -0.022 RESID 61 (I): N 122.380 122.380 122.543 -0.163 RESID 61 (I): HA 4.440 4.440 3.524 0.916 RESID 61 (I): CA 62.100 62.100 62.181 -0.081 RESID 61 (I): CB 38.750 38.750 37.455 1.295 RESID 61 (I): H 8.436 8.436 8.231 0.205 RESID 62 (Q): CB 30.570 30.570 29.530 1.040 RESID 63 (E): HA 4.030 4.030 4.053 -0.023 RESID 63 (E): C 177.134 177.134 178.018 -0.884 RESID 63 (E): CA 60.520 60.520 60.002 0.518 RESID 63 (E): CB 29.650 29.650 29.663 -0.013 RESID 64 (D): N 119.630 119.630 117.985 1.645 RESID 64 (D): HA 4.592 4.592 4.601 -0.009 RESID 64 (D): C 178.680 178.680 177.509 1.171 RESID 64 (D): CA 57.823 57.823 56.473 1.350 RESID 64 (D): CB 41.100 41.100 40.672 0.428 RESID 65 (W): N 120.535 120.535 122.347 -1.812 RESID 65 (W): HA 4.325 4.325 4.714 -0.389 RESID 65 (W): C 178.684 178.684 177.216 1.468 RESID 65 (W): CA 60.500 60.500 60.282 0.218 RESID 65 (W): CB 30.100 30.100 31.758 -1.658 RESID 65 (W): H 7.416 7.416 7.917 -0.501 RESID 66 (E): N 120.760 120.760 120.953 -0.193 RESID 66 (E): HA 3.820 3.820 4.281 -0.461 RESID 66 (E): C 178.860 178.860 178.933 -0.073 RESID 66 (E): CA 60.100 60.100 59.852 0.248 RESID 66 (E): CB 29.010 29.010 29.576 -0.566 RESID 67 (A): N 118.972 118.972 121.553 -2.581 RESID 67 (A): HA 4.247 4.247 4.244 0.003 RESID 67 (A): C 179.610 179.610 178.970 0.640 RESID 67 (A): CA 54.600 54.600 54.846 -0.246 RESID 67 (A): CB 18.788 18.788 18.909 -0.121 RESID 67 (A): H 7.690 7.690 8.544 -0.854 RESID 68 (V): N 107.530 107.530 110.605 -3.075 RESID 68 (V): HA 4.710 4.710 4.270 0.440 RESID 68 (V): C 176.800 176.800 177.205 -0.405 RESID 68 (V): CA 60.060 60.060 62.281 -2.221 RESID 68 (V): CB 32.600 32.600 32.673 -0.073 RESID 68 (V): H 7.240 7.240 7.464 -0.224 RESID 69 (W): N 126.960 126.960 125.509 1.451 RESID 69 (W): HA 4.182 4.182 4.002 0.180 RESID 69 (W): C 178.640 178.640 176.801 1.839 RESID 69 (W): CA 61.300 61.300 62.553 -1.254 RESID 69 (W): CB 31.570 31.570 29.349 2.221 RESID 69 (W): H 7.810 7.810 8.412 -0.602 RESID 70 (D): N 114.644 114.644 116.619 -1.975 RESID 70 (D): HA 4.519 4.519 4.168 0.351 RESID 70 (D): C 178.685 178.685 178.188 0.497 RESID 70 (D): CA 56.000 56.000 56.482 -0.482 RESID 70 (D): CB 39.810 39.810 40.979 -1.169 RESID 71 (Q): N 120.100 120.100 117.010 3.090 RESID 71 (Q): HA 4.190 4.190 4.240 -0.050 RESID 71 (Q): C 178.870 178.870 178.215 0.655 RESID 71 (Q): CA 57.617 57.617 57.104 0.513 RESID 71 (Q): CB 28.820 28.820 29.548 -0.728 RESID 71 (Q): H 7.980 7.980 7.903 0.077 RESID 72 (L): N 117.535 117.535 120.735 -3.200 RESID 72 (L): HA 3.797 3.797 3.952 -0.155 RESID 72 (L): C 178.308 178.308 178.177 0.131 RESID 72 (L): CA 57.340 57.340 57.331 0.009 RESID 72 (L): CB 41.700 41.700 41.305 0.395 RESID 72 (L): H 7.435 7.435 7.711 -0.276 RESID 73 (D): N 115.534 115.534 118.866 -3.332 RESID 73 (D): HA 4.150 4.150 4.405 -0.255 RESID 73 (D): C 177.553 177.553 176.756 0.797 RESID 73 (D): CA 57.350 57.350 56.618 0.732 RESID 73 (D): CB 40.040 40.040 41.166 -1.126 RESID 74 (D): N 117.300 117.300 119.518 -2.218 RESID 74 (D): HA 4.706 4.706 4.541 0.165 RESID 74 (D): C 176.424 176.424 177.050 -0.626 RESID 74 (D): CA 54.170 54.170 54.728 -0.558 RESID 74 (D): CB 41.820 41.820 41.350 0.470 RESID 75 (L): N 118.500 118.500 120.280 -1.780 RESID 75 (L): HA 4.295 4.295 4.186 0.109 RESID 75 (L): C 176.800 176.800 176.212 0.588 RESID 75 (L): CA 54.400 54.400 54.916 -0.516 RESID 75 (L): CB 43.280 43.280 41.973 1.307 RESID 75 (L): H 6.966 6.966 7.355 -0.389 RESID 76 (N): N 123.040 123.040 121.619 1.421 RESID 76 (N): HA 4.862 4.862 4.637 0.225 RESID 76 (N): C 174.927 174.927 173.864 1.063 RESID 76 (N): CA 51.881 51.881 53.270 -1.389 RESID 76 (N): CB 37.510 37.510 37.708 -0.198 RESID 76 (N): H 9.882 9.882 8.922 0.960 RESID 77 (L): N 123.614 123.614 119.476 4.138 RESID 77 (L): HA 4.370 4.370 4.810 -0.440 RESID 77 (L): C 175.110 175.110 174.183 0.927 RESID 77 (L): CA 52.200 52.200 54.475 -2.276 RESID 77 (L): CB 42.786 42.786 44.500 -1.714 RESID 77 (L): H 8.700 8.700 7.520 1.180 RESID 78 (E): N 120.822 120.822 121.891 -1.069 RESID 78 (E): HA 3.900 3.900 5.042 -1.142 RESID 78 (E): C 178.670 178.670 177.021 1.649 RESID 78 (E): CA 58.700 58.700 54.693 4.007 RESID 78 (E): CB 29.467 29.467 33.184 -3.717 RESID 79 (G): N 113.160 113.160 111.808 1.352 RESID 79 (G): C 174.523 174.523 173.573 0.950 RESID 79 (G): CA 45.420 45.420 45.849 -0.429 RESID 79 (G): H 8.450 8.450 8.294 0.156 RESID 80 (K): N 120.283 120.283 118.948 1.335 RESID 80 (K): HA 4.358 4.358 4.341 0.017 RESID 80 (K): C 175.304 175.304 175.603 -0.299 RESID 80 (K): CA 56.890 56.890 55.848 1.042 RESID 80 (K): CB 33.120 33.120 33.513 -0.393 RESID 81 (I): N 122.288 122.288 120.544 1.744 RESID 81 (I): HA 4.806 4.806 4.230 0.576 RESID 81 (I): C 174.750 174.750 175.251 -0.501 RESID 81 (I): CA 59.820 59.820 61.561 -1.741 RESID 81 (I): CB 38.850 38.850 38.062 0.788 RESID 81 (I): H 7.405 7.405 7.791 -0.386 RESID 82 (V): N 127.793 127.793 126.994 0.799 RESID 82 (V): HA 5.280 5.280 5.153 0.127 RESID 82 (V): C 172.680 172.680 174.235 -1.555 RESID 82 (V): CA 60.100 60.100 60.492 -0.392 RESID 82 (V): CB 35.280 35.280 36.006 -0.726 RESID 82 (V): H 8.800 8.800 8.958 -0.158 RESID 83 (A): N 130.911 130.911 128.243 2.668 RESID 83 (A): HA 5.389 5.389 5.878 -0.489 RESID 83 (A): C 175.870 175.870 176.119 -0.249 RESID 83 (A): CA 50.000 50.000 49.178 0.822 RESID 83 (A): CB 23.722 23.722 22.720 1.002 RESID 83 (A): H 9.252 9.252 9.052 0.200 RESID 84 (L): N 124.269 124.269 121.250 3.019 RESID 84 (L): HA 5.508 5.508 5.258 0.250 RESID 84 (L): C 175.490 175.490 175.428 0.062 RESID 84 (L): CA 53.670 53.670 54.521 -0.851 RESID 84 (L): CB 45.000 45.000 45.937 -0.937 RESID 84 (L): H 10.378 10.378 8.795 1.583 RESID 85 (Y): N 115.826 115.826 119.149 -3.323 RESID 85 (Y): HA 4.950 4.950 5.120 -0.170 RESID 85 (Y): C 172.661 172.661 173.056 -0.395 RESID 85 (Y): CA 55.853 55.853 55.996 -0.143 RESID 85 (Y): CB 43.200 43.200 40.239 2.961 RESID 85 (Y): H 9.200 9.200 8.115 1.085 RESID 86 (G): N 106.802 106.802 105.017 1.785 RESID 86 (G): C 170.348 170.348 171.180 -0.832 RESID 86 (G): CA 44.687 44.687 44.798 -0.111 RESID 86 (G): H 8.752 8.752 7.804 0.948 RESID 87 (L): N 120.860 120.860 115.776 5.084 RESID 87 (L): HA 5.476 5.476 5.070 0.406 RESID 87 (L): C 177.720 177.720 175.587 2.133 RESID 87 (L): CA 52.630 52.630 52.586 0.044 RESID 87 (L): CB 45.900 45.900 44.055 1.845 RESID 87 (L): H 6.320 6.320 8.013 -1.693 RESID 88 (G): N 109.910 109.910 106.656 3.254 RESID 88 (G): C 171.386 171.386 171.913 -0.527 RESID 88 (G): CA 45.710 45.710 44.354 1.356 RESID 88 (G): H 8.320 8.320 7.909 0.411 RESID 89 (D): N 121.580 121.580 118.928 2.652 RESID 89 (D): HA 5.190 5.190 5.341 -0.151 RESID 89 (D): C 176.608 176.608 177.517 -0.909 RESID 89 (D): CA 52.200 52.200 53.071 -0.871 RESID 89 (D): CB 41.900 41.900 43.569 -1.669 RESID 90 (Q): N 123.900 123.900 125.728 -1.828 RESID 90 (Q): HA 3.645 3.645 4.351 -0.706 RESID 90 (Q): C 173.523 173.523 176.481 -2.958 RESID 90 (Q): CA 58.706 58.706 57.982 0.724 RESID 90 (Q): CB 28.800 28.800 29.078 -0.278 RESID 90 (Q): H 8.726 8.726 9.329 -0.603 RESID 91 (L): N 117.080 117.080 119.117 -2.037 RESID 91 (L): HA 4.470 4.470 4.078 0.392 RESID 91 (L): C 179.840 179.840 178.946 0.894 RESID 91 (L): CA 55.800 55.800 55.658 0.142 RESID 91 (L): CB 41.640 41.640 41.484 0.156 RESID 91 (L): H 7.092 7.092 8.831 -1.739 RESID 92 (G): N 110.460 110.460 105.736 4.724 RESID 92 (G): C 174.824 174.824 173.679 1.145 RESID 92 (G): CA 46.390 46.390 44.602 1.788 RESID 92 (G): H 9.243 9.243 7.843 1.399 RESID 93 (Y): N 118.140 118.140 116.867 1.273 RESID 93 (Y): HA 5.173 5.173 3.814 1.359 RESID 93 (Y): C 177.805 177.805 176.929 0.876 RESID 93 (Y): CA 57.430 57.430 58.940 -1.510 RESID 93 (Y): CB 39.300 39.300 35.237 4.063 RESID 93 (Y): H 7.252 7.252 7.242 0.011 RESID 94 (G): N 112.455 112.455 104.252 8.203 RESID 94 (G): C 177.740 177.740 175.014 2.726 RESID 94 (G): CA 49.880 49.880 45.161 4.719 RESID 94 (G): H 8.154 8.154 8.226 -0.072 RESID 95 (E): N 123.040 123.040 120.421 2.619 RESID 95 (E): HA 4.000 4.000 4.146 -0.146 RESID 95 (E): C 175.145 175.145 177.862 -2.717 RESID 95 (E): CA 57.950 57.950 58.548 -0.598 RESID 95 (E): CB 27.400 27.400 29.813 -2.413 RESID 96 (W): N 118.000 118.000 117.745 0.255 RESID 96 (W): HA 5.213 5.213 4.786 0.427 RESID 96 (W): C 176.616 176.616 175.885 0.731 RESID 96 (W): CA 57.120 57.120 56.470 0.650 RESID 96 (W): CB 29.970 29.970 29.641 0.329 RESID 96 (W): H 7.785 7.785 7.306 0.479 RESID 97 (F): N 123.268 123.268 116.014 7.254 RESID 97 (F): HA 4.660 4.660 4.781 -0.121 RESID 97 (F): CA 58.742 58.742 54.768 3.974 RESID 97 (F): CB 40.835 40.835 39.667 1.167 RESID 97 (F): H 7.054 7.054 7.459 -0.405 RESID 98 (L): HA 3.440 3.440 3.677 -0.237 RESID 98 (L): C 176.613 176.613 178.049 -1.436 RESID 98 (L): CA 56.000 56.000 55.562 0.438 RESID 98 (L): CB 38.600 38.600 39.886 -1.286 RESID 98 (L): H 8.584 8.584 8.627 -0.043 RESID 99 (D): N 123.268 123.268 119.990 3.278 RESID 99 (D): HA 3.965 3.965 4.327 -0.362 RESID 99 (D): C 178.876 178.876 176.755 2.121 RESID 99 (D): CA 59.260 59.260 57.211 2.049 RESID 99 (D): CB 40.350 40.350 40.988 -0.638 RESID 100 (A): N 119.124 119.124 121.377 -2.253 RESID 100 (A): HA 3.822 3.822 4.057 -0.235 RESID 100 (A): C 178.490 178.490 179.481 -0.991 RESID 100 (A): CA 55.100 55.100 54.605 0.495 RESID 100 (A): CB 19.700 19.700 18.204 1.496 RESID 100 (A): H 8.400 8.400 7.640 0.760 RESID 101 (L): N 118.687 118.687 120.086 -1.399 RESID 101 (L): HA 3.674 3.674 4.016 -0.342 RESID 101 (L): C 179.050 179.050 179.157 -0.107 RESID 101 (L): CA 57.800 57.800 58.059 -0.259 RESID 101 (L): CB 42.650 42.650 41.402 1.248 RESID 101 (L): H 6.518 6.518 7.966 -1.448 RESID 102 (G): N 104.410 104.410 106.955 -2.545 RESID 102 (G): C 176.056 176.056 176.157 -0.101 RESID 102 (G): CA 47.750 47.750 47.250 0.500 RESID 102 (G): H 7.712 7.712 7.639 0.073 RESID 103 (M): N 120.550 120.550 121.770 -1.220 RESID 103 (M): HA 4.256 4.256 4.397 -0.141 RESID 103 (M): C 179.650 179.650 178.587 1.063 RESID 103 (M): CA 59.450 59.450 59.648 -0.198 RESID 103 (M): CB 32.300 32.300 32.815 -0.515 RESID 103 (M): H 8.485 8.485 7.960 0.525 RESID 104 (L): N 123.480 123.480 120.395 3.085 RESID 104 (L): HA 4.061 4.061 4.402 -0.341 RESID 104 (L): C 177.750 177.750 178.825 -1.075 RESID 104 (L): CA 58.100 58.100 57.818 0.282 RESID 104 (L): CB 41.450 41.450 41.072 0.378 RESID 104 (L): H 8.392 8.392 8.030 0.362 RESID 105 (H): N 119.570 119.570 120.289 -0.719 RESID 105 (H): HA 3.852 3.852 4.110 -0.258 RESID 105 (H): C 177.550 177.550 177.083 0.467 RESID 105 (H): CA 61.000 61.000 60.919 0.081 RESID 105 (H): CB 28.820 28.820 30.186 -1.366 RESID 105 (H): H 8.247 8.247 8.778 -0.531 RESID 106 (D): N 119.780 119.780 119.426 0.354 RESID 106 (D): HA 4.333 4.333 4.346 -0.013 RESID 106 (D): C 179.410 179.410 178.333 1.077 RESID 106 (D): CA 57.800 57.800 57.286 0.514 RESID 106 (D): CB 40.600 40.600 41.152 -0.552 RESID 107 (K): N 121.660 121.660 118.716 2.944 RESID 107 (K): HA 4.100 4.100 4.074 0.026 RESID 107 (K): C 178.316 178.316 178.640 -0.324 RESID 107 (K): CA 58.750 58.750 59.032 -0.282 RESID 107 (K): CB 31.850 31.850 32.579 -0.729 RESID 108 (L): N 116.050 116.050 118.266 -2.216 RESID 108 (L): HA 4.010 4.010 4.398 -0.388 RESID 108 (L): C 179.050 179.050 178.214 0.836 RESID 108 (L): CA 56.240 56.240 55.752 0.488 RESID 108 (L): CB 41.800 41.800 42.324 -0.524 RESID 108 (L): H 8.072 8.072 7.656 0.416 RESID 109 (S): N 116.280 116.280 115.829 0.451 RESID 109 (S): HA 4.300 4.300 4.326 -0.026 RESID 109 (S): C 175.848 175.848 176.537 -0.689 RESID 109 (S): CA 62.410 62.410 61.636 0.774 RESID 109 (S): CB 62.850 62.850 63.253 -0.403 RESID 109 (S): H 8.366 8.366 8.073 0.293 RESID 110 (T): N 110.416 110.416 112.477 -2.061 RESID 110 (T): HA 4.614 4.614 4.314 0.300 RESID 110 (T): C 175.675 175.675 175.163 0.512 RESID 110 (T): CA 62.030 62.030 64.207 -2.177 RESID 110 (T): CB 68.810 68.810 68.715 0.095 RESID 110 (T): H 7.185 7.185 8.042 -0.857 RESID 111 (K): N 120.090 120.090 120.420 -0.330 RESID 111 (K): HA 4.513 4.513 4.412 0.101 RESID 111 (K): C 176.814 176.814 176.735 0.079 RESID 111 (K): CA 55.730 55.730 55.624 0.106 RESID 111 (K): CB 30.930 30.930 32.276 -1.347 RESID 112 (G): N 107.540 107.540 107.563 -0.023 RESID 112 (G): C 176.223 176.223 173.946 2.277 RESID 112 (G): CA 46.926 46.926 45.438 1.488 RESID 112 (G): H 8.315 8.315 7.639 0.676 RESID 113 (V): N 113.536 113.536 114.227 -0.691 RESID 113 (V): HA 4.494 4.494 4.127 0.367 RESID 113 (V): C 174.560 174.560 174.649 -0.089 RESID 113 (V): CA 59.550 59.550 61.081 -1.531 RESID 113 (V): CB 32.800 32.800 32.193 0.607 RESID 113 (V): H 6.835 6.835 6.879 -0.044 RESID 114 (K): N 122.920 122.920 121.517 1.403 RESID 114 (K): HA 4.494 4.494 4.321 0.173 RESID 114 (K): C 174.925 174.925 174.684 0.241 RESID 114 (K): CA 54.280 54.280 54.507 -0.227 RESID 114 (K): CB 33.630 33.630 33.642 -0.013 RESID 115 (F): N 123.140 123.140 123.622 -0.482 RESID 115 (F): HA 5.700 5.700 5.322 0.378 RESID 115 (F): C 177.580 177.580 176.332 1.248 RESID 115 (F): CA 58.677 58.677 56.580 2.097 RESID 115 (F): CB 41.120 41.120 40.032 1.088 RESID 115 (F): H 8.506 8.506 8.441 0.065 RESID 116 (V): N 115.737 115.737 117.916 -2.179 RESID 116 (V): HA 4.478 4.478 4.372 0.106 RESID 116 (V): C 175.300 175.300 176.199 -0.899 RESID 116 (V): CA 58.877 58.877 59.963 -1.086 RESID 116 (V): CB 34.120 34.120 33.621 0.499 RESID 116 (V): H 8.860 8.860 8.962 -0.102 RESID 117 (G): N 108.137 108.137 110.081 -1.944 RESID 117 (G): C 176.110 176.110 175.102 1.008 RESID 117 (G): CA 47.500 47.500 45.580 1.920 RESID 117 (G): H 9.838 9.838 9.473 0.365 RESID 118 (Y): N 120.380 120.380 120.202 0.178 RESID 118 (Y): HA 4.970 4.970 4.727 0.243 RESID 118 (Y): C 177.630 177.630 175.821 1.809 RESID 118 (Y): CA 55.800 55.800 57.912 -2.112 RESID 118 (Y): CB 35.970 35.970 38.838 -2.868 RESID 118 (Y): H 8.652 8.652 8.059 0.593 RESID 119 (W): N 126.040 126.040 123.182 2.858 RESID 119 (W): HA 6.021 6.021 5.124 0.897 RESID 119 (W): C 173.000 173.000 173.703 -0.703 RESID 119 (W): CA 53.820 53.820 53.820 -0.000 RESID 119 (W): CB 36.050 36.050 33.454 2.596 RESID 119 (W): H 8.070 8.070 8.444 -0.374 RESID 120 (P): HA 4.784 4.784 4.413 0.371 RESID 120 (P): C 176.870 176.870 176.219 0.651 RESID 120 (P): CA 63.780 63.780 63.017 0.763 RESID 120 (P): CB 31.990 31.990 31.920 0.070 RESID 121 (T): N 109.310 109.310 112.761 -3.451 RESID 121 (T): HA 4.073 4.073 3.898 0.175 RESID 121 (T): C 176.324 176.324 175.551 0.773 RESID 121 (T): CA 61.250 61.250 63.333 -2.083 RESID 121 (T): CB 69.730 69.730 68.738 0.992 RESID 121 (T): H 7.370 7.370 8.412 -1.042 RESID 122 (E): N 123.937 123.937 121.762 2.175 RESID 122 (E): HA 4.224 4.224 4.046 0.178 RESID 122 (E): C 177.737 177.737 177.796 -0.059 RESID 122 (E): CA 58.200 58.200 57.702 0.498 RESID 122 (E): CB 29.800 29.800 29.442 0.358 RESID 123 (G): N 114.563 114.563 111.773 2.790 RESID 123 (G): C 173.783 173.783 173.604 0.179 RESID 123 (G): CA 45.380 45.380 45.445 -0.065 RESID 123 (G): H 9.144 9.144 8.955 0.189 RESID 124 (Y): N 118.800 118.800 120.299 -1.499 RESID 124 (Y): HA 5.218 5.218 4.803 0.415 RESID 124 (Y): C 175.673 175.673 174.909 0.764 RESID 124 (Y): CA 56.950 56.950 57.225 -0.275 RESID 124 (Y): CB 41.100 41.100 40.343 0.757 RESID 124 (Y): H 7.895 7.895 7.930 -0.035 RESID 125 (E): N 124.790 124.790 124.613 0.177 RESID 125 (E): HA 4.685 4.685 4.472 0.213 RESID 125 (E): C 172.877 172.877 175.484 -2.607 RESID 125 (E): CA 55.700 55.700 55.587 0.113 RESID 125 (E): CB 31.340 31.340 29.304 2.036 RESID 126 (F): N 118.670 118.670 120.051 -1.381 RESID 126 (F): HA 4.841 4.841 4.768 0.073 RESID 126 (F): C 173.800 173.800 173.665 0.135 RESID 126 (F): CA 56.950 56.950 57.151 -0.201 RESID 126 (F): CB 40.300 40.300 40.946 -0.646 RESID 126 (F): H 7.645 7.645 7.861 -0.216 RESID 127 (T): N 107.038 107.038 114.007 -6.969 RESID 127 (T): HA 4.370 4.370 4.220 0.150 RESID 127 (T): C 175.100 175.100 172.760 2.340 RESID 127 (T): CA 61.080 61.080 60.642 0.438 RESID 127 (T): CB 70.500 70.500 69.939 0.561 RESID 127 (T): H 7.306 7.306 8.103 -0.797 RESID 128 (S): N 118.150 118.150 116.023 2.127 RESID 128 (S): HA 4.650 4.650 4.363 0.287 RESID 128 (S): C 175.760 175.760 173.129 2.631 RESID 128 (S): CA 55.813 55.813 58.366 -2.553 RESID 128 (S): CB 65.300 65.300 63.399 1.901 RESID 128 (S): H 7.354 7.354 8.304 -0.950 RESID 129 (P): HA 4.764 4.764 4.455 0.308 RESID 129 (P): C 178.860 178.860 178.238 0.622 RESID 129 (P): CA 62.728 62.728 64.194 -1.466 RESID 129 (P): CB 32.400 32.400 32.468 -0.068 RESID 130 (K): N 122.158 122.158 119.922 2.236 RESID 130 (K): HA 4.210 4.210 4.185 0.025 RESID 130 (K): C 176.890 176.890 175.717 1.173 RESID 130 (K): CA 61.375 61.375 60.082 1.293 RESID 130 (K): CB 30.350 30.350 31.015 -0.665 RESID 131 (P): HA 4.533 4.533 4.481 0.052 RESID 131 (P): C 173.810 173.810 175.596 -1.786 RESID 131 (P): CA 64.510 64.510 63.446 1.064 RESID 131 (P): CB 31.745 31.745 31.824 -0.079 RESID 132 (V): N 114.480 114.480 114.361 0.119 RESID 132 (V): HA 5.158 5.158 4.841 0.317 RESID 132 (V): C 175.137 175.137 174.893 0.244 RESID 132 (V): CA 59.800 59.800 59.454 0.346 RESID 132 (V): CB 34.780 34.780 34.986 -0.206 RESID 132 (V): H 6.716 6.716 7.543 -0.827 RESID 133 (I): N 120.670 120.670 118.160 2.510 RESID 133 (I): HA 4.392 4.392 4.323 0.069 RESID 133 (I): C 175.485 175.485 176.100 -0.615 RESID 133 (I): CA 60.000 60.000 60.472 -0.472 RESID 133 (I): CB 42.020 42.020 38.586 3.434 RESID 133 (I): H 8.740 8.740 8.407 0.333 RESID 134 (A): N 122.454 122.454 123.560 -1.106 RESID 134 (A): HA 3.953 3.953 3.989 -0.036 RESID 134 (A): C 178.387 178.387 177.641 0.746 RESID 134 (A): CA 53.050 53.050 53.515 -0.465 RESID 134 (A): CB 16.982 16.982 18.022 -1.040 RESID 134 (A): H 8.490 8.490 8.560 -0.070 RESID 135 (D): N 117.310 117.310 123.075 -5.765 RESID 135 (D): HA 4.244 4.244 4.556 -0.312 RESID 135 (D): C 176.390 176.390 176.488 -0.098 RESID 135 (D): CA 55.120 55.120 52.991 2.129 RESID 135 (D): CB 39.865 39.865 39.087 0.777 RESID 136 (G): N 104.336 104.336 110.951 -6.615 RESID 136 (G): C 174.940 174.940 175.779 -0.839 RESID 136 (G): CA 45.150 45.150 46.041 -0.891 RESID 136 (G): H 7.592 7.592 8.034 -0.442 RESID 137 (Q): N 118.675 118.675 117.452 1.223 RESID 137 (Q): HA 4.062 4.062 4.190 -0.128 RESID 137 (Q): C 176.420 176.420 175.548 0.872 RESID 137 (Q): CA 57.760 57.760 57.136 0.624 RESID 137 (Q): CB 30.400 30.400 29.633 0.767 RESID 137 (Q): H 7.843 7.843 7.936 -0.093 RESID 138 (L): N 118.160 118.160 117.265 0.895 RESID 138 (L): HA 4.961 4.961 4.331 0.630 RESID 138 (L): C 175.700 175.700 173.993 1.707 RESID 138 (L): CA 53.705 53.705 54.622 -0.917 RESID 138 (L): CB 46.480 46.480 45.718 0.762 RESID 138 (L): H 7.356 7.356 7.127 0.229 RESID 139 (F): N 119.060 119.060 121.774 -2.714 RESID 139 (F): HA 5.344 5.344 4.820 0.524 RESID 139 (F): C 178.850 178.850 177.587 1.263 RESID 139 (F): CA 56.670 56.670 57.729 -1.059 RESID 139 (F): CB 43.652 43.652 39.612 4.040 RESID 139 (F): H 10.026 10.026 9.042 0.984 RESID 140 (V): N 109.905 109.905 117.738 -7.833 RESID 140 (V): HA 3.500 3.500 2.952 0.548 RESID 140 (V): C 172.860 172.860 175.037 -2.177 RESID 140 (V): CA 61.812 61.812 62.551 -0.739 RESID 140 (V): CB 30.250 30.250 30.475 -0.225 RESID 140 (V): H 7.550 7.550 8.487 -0.937 RESID 141 (G): N 106.600 106.600 106.362 0.238 RESID 141 (G): C 171.350 171.350 172.673 -1.323 RESID 141 (G): CA 45.460 45.460 44.191 1.269 RESID 141 (G): H 7.052 7.052 7.320 -0.268 RESID 142 (L): N 117.820 117.820 119.729 -1.909 RESID 142 (L): HA 4.962 4.962 3.768 1.194 RESID 142 (L): CA 55.600 55.600 54.467 1.133 RESID 142 (L): CB 37.930 37.930 42.339 -4.409 RESID 142 (L): H 7.643 7.643 8.099 -0.456 RESID 143 (A): HA 4.220 4.220 4.057 0.163 RESID 143 (A): C 175.505 175.505 175.727 -0.222 RESID 143 (A): CA 49.600 49.600 50.002 -0.402 RESID 143 (A): CB 23.330 23.330 18.440 4.890 RESID 144 (L): N 124.960 124.960 124.248 0.712 RESID 144 (L): HA 4.780 4.780 4.437 0.343 RESID 144 (L): C 174.700 174.700 175.021 -0.321 RESID 144 (L): CA 52.790 52.790 53.219 -0.429 RESID 144 (L): CB 45.300 45.300 43.889 1.411 RESID 144 (L): H 8.583 8.583 8.271 0.312 RESID 145 (D): N 119.100 119.100 119.570 -0.470 RESID 145 (D): HA 5.422 5.422 5.176 0.246 RESID 145 (D): C 176.180 176.180 175.162 1.018 RESID 145 (D): CA 53.600 53.600 53.344 0.256 RESID 145 (D): CB 43.180 43.180 44.016 -0.836 RESID 147 (T): HA 4.093 4.093 4.349 -0.256 RESID 147 (T): C 175.858 175.858 175.710 0.148 RESID 147 (T): CA 66.400 66.400 65.253 1.147 RESID 147 (T): CB 69.400 69.400 69.769 -0.369 RESID 147 (T): H 8.745 8.745 8.934 -0.189 RESID 148 (N): N 115.408 115.408 118.174 -2.766 RESID 148 (N): HA 5.010 5.010 4.989 0.021 RESID 148 (N): C 175.750 175.750 175.217 0.533 RESID 148 (N): CA 53.400 53.400 54.257 -0.857 RESID 148 (N): CB 41.900 41.900 40.620 1.280 RESID 148 (N): H 8.975 8.975 8.912 0.063 RESID 149 (Q): N 117.900 117.900 118.957 -1.057 RESID 149 (Q): HA 4.936 4.936 4.572 0.364 RESID 149 (Q): C 178.280 178.280 174.909 3.371 RESID 149 (Q): CA 53.730 53.730 55.886 -2.156 RESID 149 (Q): CB 29.790 29.790 31.003 -1.212 RESID 149 (Q): H 7.430 7.430 7.990 -0.560 RESID 150 (Y): N 121.060 121.060 121.872 -0.812 RESID 150 (Y): HA 4.671 4.671 4.496 0.175 RESID 150 (Y): C 178.680 178.680 175.924 2.756 RESID 150 (Y): CA 57.930 57.930 60.189 -2.259 RESID 150 (Y): CB 38.860 38.860 40.229 -1.369 RESID 150 (Y): H 8.115 8.115 8.631 -0.516 RESID 151 (D): N 121.175 121.175 121.881 -0.706 RESID 151 (D): CA 57.000 57.000 56.627 0.373 RESID 151 (D): CB 42.000 42.000 40.657 1.343 RESID 152 (L): HA 4.590 4.590 4.581 0.009 RESID 152 (L): C 178.300 178.300 177.534 0.766 RESID 152 (L): CA 54.788 54.788 55.801 -1.013 RESID 152 (L): CB 42.200 42.200 42.036 0.164 RESID 153 (S): N 116.170 116.170 119.099 -2.929 RESID 153 (S): HA 3.911 3.911 3.972 -0.061 RESID 153 (S): CA 63.400 63.400 62.539 0.861 RESID 153 (S): CB 63.200 63.200 62.717 0.483 RESID 153 (S): H 7.378 7.378 7.503 -0.125 RESID 154 (D): N 121.640 121.640 120.835 0.805 RESID 154 (D): HA 4.240 4.240 4.242 -0.002 RESID 154 (D): CA 59.300 59.300 57.809 1.491 RESID 154 (D): CB 40.000 40.000 40.804 -0.804 RESID 155 (E): HA 4.170 4.170 3.987 0.183 RESID 155 (E): C 179.420 179.420 178.906 0.514 RESID 155 (E): CA 59.200 59.200 59.373 -0.173 RESID 155 (E): CB 29.480 29.480 29.453 0.027 RESID 156 (R): N 121.230 121.230 119.033 2.197 RESID 156 (R): HA 4.276 4.276 4.161 0.115 RESID 156 (R): C 177.350 177.350 179.116 -1.766 RESID 156 (R): CA 59.950 59.950 59.558 0.392 RESID 156 (R): CB 31.100 31.100 30.051 1.049 RESID 157 (I): N 118.190 118.190 119.776 -1.586 RESID 157 (I): HA 3.430 3.430 3.619 -0.189 RESID 157 (I): C 178.480 178.480 177.925 0.555 RESID 157 (I): CA 66.560 66.560 65.588 0.972 RESID 157 (I): CB 38.480 38.480 37.776 0.704 RESID 157 (I): H 8.705 8.705 8.242 0.463 RESID 158 (Q): N 119.975 119.975 120.479 -0.504 RESID 158 (Q): HA 3.956 3.956 3.879 0.077 RESID 158 (Q): C 178.730 178.730 178.286 0.444 RESID 158 (Q): CA 60.700 60.700 59.235 1.465 RESID 158 (Q): CB 28.482 28.482 28.310 0.172 RESID 158 (Q): H 8.262 8.262 8.554 -0.292 RESID 159 (S): N 115.466 115.466 115.898 -0.432 RESID 159 (S): HA 4.446 4.446 4.268 0.178 RESID 159 (S): C 177.320 177.320 176.924 0.396 RESID 159 (S): CA 63.500 63.500 61.315 2.185 RESID 159 (S): CB 63.818 63.818 63.270 0.548 RESID 159 (S): H 8.440 8.440 8.444 -0.004 RESID 160 (W): N 126.784 126.784 125.230 1.554 RESID 160 (W): HA 4.454 4.454 4.507 -0.053 RESID 160 (W): C 177.934 177.934 177.569 0.365 RESID 160 (W): CA 62.745 62.745 62.253 0.492 RESID 160 (W): CB 29.350 29.350 29.201 0.149 RESID 160 (W): H 9.243 9.243 8.178 1.065 RESID 161 (C): N 116.395 116.395 118.476 -2.081 RESID 161 (C): HA 3.886 3.886 3.532 0.354 RESID 161 (C): C 176.245 176.245 177.011 -0.766 RESID 161 (C): CA 65.300 65.300 64.576 0.724 RESID 161 (C): CB 27.723 27.723 27.131 0.592 RESID 161 (C): H 8.845 8.845 8.926 -0.081 RESID 162 (E): N 118.030 118.030 119.509 -1.479 RESID 162 (E): HA 3.920 3.920 3.832 0.088 RESID 162 (E): C 178.700 178.700 178.683 0.017 RESID 162 (E): CA 59.800 59.800 59.509 0.291 RESID 162 (E): CB 29.500 29.500 29.253 0.247 RESID 163 (Q): N 120.650 120.650 119.607 1.043 RESID 163 (Q): HA 4.173 4.173 4.051 0.122 RESID 163 (Q): C 179.700 179.700 178.523 1.177 RESID 163 (Q): CA 59.688 59.688 58.991 0.697 RESID 163 (Q): CB 28.900 28.900 28.821 0.079 RESID 163 (Q): H 8.148 8.148 7.911 0.237 RESID 164 (I): N 114.836 114.836 116.653 -1.817 RESID 164 (I): HA 4.060 4.060 3.682 0.378 RESID 164 (I): C 178.676 178.676 177.646 1.030 RESID 164 (I): CA 66.160 66.160 64.356 1.804 RESID 164 (I): CB 37.630 37.630 37.293 0.337 RESID 164 (I): H 8.958 8.958 8.309 0.649 RESID 165 (L): N 123.700 123.700 120.197 3.503 RESID 165 (L): HA 4.100 4.100 4.092 0.008 RESID 165 (L): C 180.548 180.548 178.315 2.233 RESID 165 (L): CA 58.150 58.150 57.890 0.260 RESID 165 (L): CB 41.130 41.130 41.372 -0.242 RESID 165 (L): H 7.830 7.830 7.569 0.261 RESID 166 (N): N 120.160 120.160 118.407 1.753 RESID 166 (N): HA 4.570 4.570 4.319 0.251 RESID 166 (N): C 175.690 175.690 177.188 -1.498 RESID 166 (N): CA 55.946 55.946 56.536 -0.590 RESID 166 (N): CB 38.480 38.480 38.454 0.026 RESID 166 (N): H 7.706 7.706 7.950 -0.244 RESID 167 (E): N 121.286 121.286 121.032 0.254 RESID 167 (E): HA 4.104 4.104 4.077 0.027 RESID 167 (E): C 180.520 180.520 179.098 1.422 RESID 167 (E): CA 59.920 59.920 58.993 0.927 RESID 167 (E): CB 30.925 30.925 29.753 1.172 RESID 168 (M): N 118.622 118.622 116.391 2.231 RESID 168 (M): HA 3.996 3.996 4.295 -0.299 RESID 168 (M): C 176.856 176.856 177.681 -0.825 RESID 168 (M): CA 59.500 59.500 59.060 0.440 RESID 168 (M): CB 33.700 33.700 32.605 1.095 RESID 168 (M): H 8.723 8.723 8.327 0.396 RESID 169 (A): N 121.760 121.760 123.481 -1.721 RESID 169 (A): HA 4.156 4.156 4.229 -0.073 RESID 169 (A): C 179.790 179.790 179.760 0.030 RESID 169 (A): CA 54.800 54.800 54.772 0.028 RESID 169 (A): CB 18.220 18.220 18.416 -0.196 RESID 169 (A): H 7.494 7.494 7.439 0.055 RESID 170 (E): N 116.970 116.970 117.997 -1.027 RESID 170 (E): HA 4.091 4.091 4.012 0.079 RESID 170 (E): C 177.745 177.745 178.310 -0.565 RESID 170 (E): CA 58.000 58.000 58.845 -0.845 RESID 170 (E): CB 29.730 29.730 29.592 0.138 RESID 171 (H): N 118.150 118.150 117.005 1.145 RESID 171 (H): HA 4.470 4.470 4.357 0.113 RESID 171 (H): C 175.848 175.848 176.876 -1.028 RESID 171 (H): CA 57.600 57.600 58.361 -0.761 RESID 171 (H): CB 30.800 30.800 30.135 0.665 RESID 171 (H): H 7.717 7.717 7.724 -0.007 RESID 172 (Y): N 119.483 119.483 118.560 0.923 RESID 172 (Y): HA 4.591 4.591 4.348 0.243 RESID 172 (Y): C 174.590 174.590 176.309 -1.719 RESID 172 (Y): CA 57.813 57.813 59.046 -1.233 RESID 172 (Y): CB 38.900 38.900 38.715 0.185 RESID 172 (Y): H 7.778 7.778 7.782 -0.004 N HA C CA CB H RESID 3 (M): -0.859 0.413 -1.074 0.371 -1.280 -0.107 RESID 4 (G): 5.835 ----- -1.349 -0.416 ----- -0.048 RESID 5 (L): 2.888 1.088 1.174 0.393 1.521 0.117 RESID 6 (F): 0.783 -0.003 1.030 0.866 -0.328 0.311 RESID 7 (Y): -1.242 0.236 -4.622 -1.490 -2.366 -0.376 RESID 8 (G): -1.488 ----- -3.016 -0.171 ----- -1.837 RESID 9 (S): 3.822 ----- -0.322 -2.853 ----- 1.233 RESID 17 (A): ----- -0.279 -1.392 -0.175 -0.139 -0.099 RESID 18 (A): -0.485 -0.511 -0.713 -0.572 -0.044 -0.827 RESID 19 (E): -1.893 -0.497 -0.946 0.209 0.149 ----- RESID 20 (K): -0.008 0.269 -3.897 -2.307 0.520 ----- RESID 21 (I): ----- -0.221 -0.340 0.133 -0.011 -0.340 RESID 22 (R): 1.100 -0.413 -0.991 0.465 -0.624 ----- RESID 23 (D): -1.162 -0.095 -0.221 0.277 -0.554 ----- RESID 24 (I): 1.973 -0.065 0.405 0.010 0.261 0.198 RESID 25 (I): 3.503 -0.168 0.072 2.668 -1.027 0.689 RESID 26 (G): 4.034 ----- 1.213 -0.092 ----- 0.135 RESID 27 (P): ----- -0.066 0.415 0.633 -0.033 ----- RESID 28 (E): -0.254 0.046 -0.021 -0.170 -0.572 ----- RESID 29 (L): 7.505 -0.339 0.746 1.089 0.607 0.388 RESID 30 (V): -1.313 -0.384 -1.173 0.886 -0.538 0.104 RESID 31 (T): 4.525 -0.390 -0.230 0.984 -0.822 -0.858 RESID 32 (L): 1.982 -0.198 0.015 0.470 0.247 0.113 RESID 33 (H): -1.764 -0.620 -1.284 0.098 -1.598 0.125 RESID 34 (N): -1.629 -1.756 2.535 -0.396 -1.508 -0.379 RESID 35 (L): 2.402 -0.200 -0.741 0.001 0.992 -0.145 RESID 36 (K): 2.040 -0.188 -0.658 0.945 0.142 ----- RESID 37 (D): -1.168 0.045 -0.165 0.137 1.088 ----- RESID 38 (D): -0.501 0.108 -1.250 -1.694 0.913 ----- RESID 39 (S): -4.335 -0.027 0.266 -2.183 1.644 -0.351 RESID 40 (P): ----- -0.428 -1.510 -1.135 -0.346 ----- RESID 41 (K): 1.636 -0.240 0.866 -0.653 0.748 ----- RESID 42 (L): -2.065 -0.015 0.328 -0.176 0.699 -0.135 RESID 43 (M): 1.878 -0.379 -0.319 1.352 0.722 0.028 RESID 44 (E): -7.581 -0.281 -0.671 0.410 0.455 ----- RESID 45 (Q): -1.857 0.241 -1.068 -1.170 -0.218 0.082 RESID 46 (Y): -0.229 0.220 -0.735 0.857 3.069 -0.251 RESID 47 (D): -0.304 -0.033 -0.161 -0.294 1.039 ----- RESID 48 (V): 0.573 0.030 0.099 -0.242 1.033 -0.374 RESID 49 (L): 0.077 0.419 -0.359 -1.502 0.486 0.566 RESID 50 (I): -3.431 1.302 1.058 -1.534 1.071 -0.042 RESID 51 (L): -1.590 1.979 -1.074 -0.520 0.785 0.518 RESID 52 (G): -3.372 ----- 2.626 0.537 ----- 0.569 RESID 53 (I): 1.351 -0.363 1.644 -2.252 0.673 1.236 RESID 54 (P): ----- 0.245 -1.042 -0.463 0.434 ----- RESID 55 (T): -1.634 0.040 0.809 1.095 -0.575 -0.216 RESID 56 (W): 5.414 ----- ----- -2.208 ----- 0.604 RESID 58 (F): ----- 0.083 0.225 -3.004 1.768 ----- RESID 59 (G): -5.105 ----- ----- 0.920 ----- 0.383 RESID 60 (E): ----- ----- -0.022 ----- ----- ----- RESID 61 (I): -0.163 0.916 ----- -0.081 1.295 0.205 RESID 62 (Q): ----- ----- ----- ----- 1.040 ----- RESID 63 (E): ----- -0.023 -0.884 0.518 -0.013 ----- RESID 64 (D): 1.645 -0.009 1.171 1.350 0.428 ----- RESID 65 (W): -1.812 -0.389 1.468 0.218 -1.658 -0.501 RESID 66 (E): -0.193 -0.461 -0.073 0.248 -0.566 ----- RESID 67 (A): -2.581 0.003 0.640 -0.246 -0.121 -0.854 RESID 68 (V): -3.075 0.440 -0.405 -2.221 -0.073 -0.224 RESID 69 (W): 1.451 0.180 1.839 -1.254 2.221 -0.602 RESID 70 (D): -1.975 0.351 0.497 -0.482 -1.169 ----- RESID 71 (Q): 3.090 -0.050 0.655 0.513 -0.728 0.077 RESID 72 (L): -3.200 -0.155 0.131 0.009 0.395 -0.276 RESID 73 (D): -3.332 -0.255 0.797 0.732 -1.126 ----- RESID 74 (D): -2.218 0.165 -0.626 -0.558 0.470 ----- RESID 75 (L): -1.780 0.109 0.588 -0.516 1.307 -0.389 RESID 76 (N): 1.421 0.225 1.063 -1.389 -0.198 0.960 RESID 77 (L): 4.138 -0.440 0.927 -2.276 -1.714 1.180 RESID 78 (E): -1.069 -1.142 1.649 4.007 -3.717 ----- RESID 79 (G): 1.352 ----- 0.950 -0.429 ----- 0.156 RESID 80 (K): 1.335 0.017 -0.299 1.042 -0.393 ----- RESID 81 (I): 1.744 0.576 -0.501 -1.741 0.788 -0.386 RESID 82 (V): 0.799 0.127 -1.555 -0.392 -0.726 -0.158 RESID 83 (A): 2.668 -0.489 -0.249 0.822 1.002 0.200 RESID 84 (L): 3.019 0.250 0.062 -0.851 -0.937 1.583 RESID 85 (Y): -3.323 -0.170 -0.395 -0.143 2.961 1.085 RESID 86 (G): 1.785 ----- -0.832 -0.111 ----- 0.948 RESID 87 (L): 5.084 0.406 2.133 0.044 1.845 -1.693 RESID 88 (G): 3.254 ----- -0.527 1.356 ----- 0.411 RESID 89 (D): 2.652 -0.151 -0.909 -0.871 -1.669 ----- RESID 90 (Q): -1.828 -0.706 -2.958 0.724 -0.278 -0.603 RESID 91 (L): -2.037 0.392 0.894 0.142 0.156 -1.739 RESID 92 (G): 4.724 ----- 1.145 1.788 ----- 1.399 RESID 93 (Y): 1.273 1.359 0.876 -1.510 4.063 0.011 RESID 94 (G): 8.203 ----- 2.726 4.719 ----- -0.072 RESID 95 (E): 2.619 -0.146 -2.717 -0.598 -2.413 ----- RESID 96 (W): 0.255 0.427 0.731 0.650 0.329 0.479 RESID 97 (F): 7.254 -0.121 ----- 3.974 1.167 -0.405 RESID 98 (L): ----- -0.237 -1.436 0.438 -1.286 -0.043 RESID 99 (D): 3.278 -0.362 2.121 2.049 -0.638 ----- RESID 100 (A): -2.253 -0.235 -0.991 0.495 1.496 0.760 RESID 101 (L): -1.399 -0.342 -0.107 -0.259 1.248 -1.448 RESID 102 (G): -2.545 ----- -0.101 0.500 ----- 0.073 RESID 103 (M): -1.220 -0.141 1.063 -0.198 -0.515 0.525 RESID 104 (L): 3.085 -0.341 -1.075 0.282 0.378 0.362 RESID 105 (H): -0.719 -0.258 0.467 0.081 -1.366 -0.531 RESID 106 (D): 0.354 -0.013 1.077 0.514 -0.552 ----- RESID 107 (K): 2.944 0.026 -0.324 -0.282 -0.729 ----- RESID 108 (L): -2.216 -0.388 0.836 0.488 -0.524 0.416 RESID 109 (S): 0.451 -0.026 -0.689 0.774 -0.403 0.293 RESID 110 (T): -2.061 0.300 0.512 -2.177 0.095 -0.857 RESID 111 (K): -0.330 0.101 0.079 0.106 -1.347 ----- RESID 112 (G): -0.023 ----- 2.277 1.488 ----- 0.676 RESID 113 (V): -0.691 0.367 -0.089 -1.531 0.607 -0.044 RESID 114 (K): 1.403 0.173 0.241 -0.227 -0.013 ----- RESID 115 (F): -0.482 0.378 1.248 2.097 1.088 0.065 RESID 116 (V): -2.179 0.106 -0.899 -1.086 0.499 -0.102 RESID 117 (G): -1.944 ----- 1.008 1.920 ----- 0.365 RESID 118 (Y): 0.178 0.243 1.809 -2.112 -2.868 0.593 RESID 119 (W): 2.858 0.897 -0.703 -0.000 2.596 -0.374 RESID 120 (P): ----- 0.371 0.651 0.763 0.070 ----- RESID 121 (T): -3.451 0.175 0.773 -2.083 0.992 -1.042 RESID 122 (E): 2.175 0.178 -0.059 0.498 0.358 ----- RESID 123 (G): 2.790 ----- 0.179 -0.065 ----- 0.189 RESID 124 (Y): -1.499 0.415 0.764 -0.275 0.757 -0.035 RESID 125 (E): 0.177 0.213 -2.607 0.113 2.036 ----- RESID 126 (F): -1.381 0.073 0.135 -0.201 -0.646 -0.216 RESID 127 (T): -6.969 0.150 2.340 0.438 0.561 -0.797 RESID 128 (S): 2.127 0.287 2.631 -2.553 1.901 -0.950 RESID 129 (P): ----- 0.308 0.622 -1.466 -0.068 ----- RESID 130 (K): 2.236 0.025 1.173 1.293 -0.665 ----- RESID 131 (P): ----- 0.052 -1.786 1.064 -0.079 ----- RESID 132 (V): 0.119 0.317 0.244 0.346 -0.206 -0.827 RESID 133 (I): 2.510 0.069 -0.615 -0.472 3.434 0.333 RESID 134 (A): -1.106 -0.036 0.746 -0.465 -1.040 -0.070 RESID 135 (D): -5.765 -0.312 -0.098 2.129 0.777 ----- RESID 136 (G): -6.615 ----- -0.839 -0.891 ----- -0.442 RESID 137 (Q): 1.223 -0.128 0.872 0.624 0.767 -0.093 RESID 138 (L): 0.895 0.630 1.707 -0.917 0.762 0.229 RESID 139 (F): -2.714 0.524 1.263 -1.059 4.040 0.984 RESID 140 (V): -7.833 0.548 -2.177 -0.739 -0.225 -0.937 RESID 141 (G): 0.238 ----- -1.323 1.269 ----- -0.268 RESID 142 (L): -1.909 1.194 ----- 1.133 -4.409 -0.456 RESID 143 (A): ----- 0.163 -0.222 -0.402 4.890 ----- RESID 144 (L): 0.712 0.343 -0.321 -0.429 1.411 0.312 RESID 145 (D): -0.470 0.246 1.018 0.256 -0.836 ----- RESID 147 (T): ----- -0.256 0.148 1.147 -0.369 -0.189 RESID 148 (N): -2.766 0.021 0.533 -0.857 1.280 0.063 RESID 149 (Q): -1.057 0.364 3.371 -2.156 -1.212 -0.560 RESID 150 (Y): -0.812 0.175 2.756 -2.259 -1.369 -0.516 RESID 151 (D): -0.706 ----- ----- 0.373 1.343 ----- RESID 152 (L): ----- 0.009 0.766 -1.013 0.164 ----- RESID 153 (S): -2.929 -0.061 ----- 0.861 0.483 -0.125 RESID 154 (D): 0.805 -0.002 ----- 1.491 -0.804 ----- RESID 155 (E): ----- 0.183 0.514 -0.173 0.027 ----- RESID 156 (R): 2.197 0.115 -1.766 0.392 1.049 ----- RESID 157 (I): -1.586 -0.189 0.555 0.972 0.704 0.463 RESID 158 (Q): -0.504 0.077 0.444 1.465 0.172 -0.292 RESID 159 (S): -0.432 0.178 0.396 2.185 0.548 -0.004 RESID 160 (W): 1.554 -0.053 0.365 0.492 0.149 1.065 RESID 161 (C): -2.081 0.354 -0.766 0.724 0.592 -0.081 RESID 162 (E): -1.479 0.088 0.017 0.291 0.247 ----- RESID 163 (Q): 1.043 0.122 1.177 0.697 0.079 0.237 RESID 164 (I): -1.817 0.378 1.030 1.804 0.337 0.649 RESID 165 (L): 3.503 0.008 2.233 0.260 -0.242 0.261 RESID 166 (N): 1.753 0.251 -1.498 -0.590 0.026 -0.244 RESID 167 (E): 0.254 0.027 1.422 0.927 1.172 ----- RESID 168 (M): 2.231 -0.299 -0.825 0.440 1.095 0.396 RESID 169 (A): -1.721 -0.073 0.030 0.028 -0.196 0.055 RESID 170 (E): -1.027 0.079 -0.565 -0.845 0.138 ----- RESID 171 (H): 1.145 0.113 -1.028 -0.761 0.665 -0.007 RESID 172 (Y): 0.923 0.243 -1.719 -1.233 0.185 -0.004 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 145 Average Difference: -0.072 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 173 Average Difference: -0.068 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 153 Average Difference: -0.076 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 160 Average Difference: -0.010 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 143 Average Difference: -0.186 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 113 Average Difference: 0.001 +/- 0.619 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 119.077 3.889 RESID 2 (N): HA 5.175 5.175 5.228 -0.053 RESID 2 (N): C 175.200 175.200 173.536 1.664 RESID 2 (N): CA 52.920 52.920 52.380 0.540 RESID 2 (N): CB 40.000 40.000 41.160 -1.160 RESID 2 (N): H 9.392 9.392 8.253 1.139 RESID 3 (M): N 120.660 120.660 116.995 3.665 RESID 3 (M): HA 5.565 5.565 5.156 0.409 RESID 3 (M): C 174.200 174.200 175.439 -1.239 RESID 3 (M): CA 54.550 54.550 54.706 -0.156 RESID 3 (M): CB 34.100 34.100 36.475 -2.375 RESID 3 (M): H 8.745 8.745 9.032 -0.287 RESID 4 (G): N 115.792 115.792 110.002 5.790 RESID 4 (G): C 170.444 170.444 171.808 -1.364 RESID 4 (G): CA 42.887 42.887 43.207 -0.320 RESID 4 (G): H 8.989 8.989 9.052 -0.063 RESID 5 (L): N 131.175 131.175 125.507 5.668 RESID 5 (L): HA 6.322 6.322 5.422 0.900 RESID 5 (L): C 175.700 175.700 174.654 1.046 RESID 5 (L): CA 53.320 53.320 53.498 -0.178 RESID 5 (L): CB 44.700 44.700 43.961 0.739 RESID 5 (L): H 8.917 8.917 8.321 0.596 RESID 6 (F): N 125.990 125.990 125.500 0.490 RESID 6 (F): HA 5.738 5.738 5.784 -0.046 RESID 6 (F): C 174.358 174.358 173.370 0.988 RESID 6 (F): CA 55.480 55.480 54.923 0.557 RESID 6 (F): CB 41.050 41.050 41.735 -0.685 RESID 6 (F): H 9.225 9.225 9.255 -0.030 RESID 7 (Y): N 118.040 118.040 117.171 0.869 RESID 7 (Y): HA 5.929 5.929 5.645 0.284 RESID 7 (Y): C 171.690 171.690 173.980 -2.290 RESID 7 (Y): CA 55.460 55.460 56.468 -1.008 RESID 7 (Y): CB 40.800 40.800 41.123 -0.323 RESID 7 (Y): H 8.235 8.235 8.170 0.065 RESID 8 (G): N 106.640 106.640 108.346 -1.706 RESID 8 (G): C 171.682 171.682 173.161 -1.479 RESID 8 (G): CA 44.050 44.050 45.086 -1.036 RESID 8 (G): H 6.996 6.996 8.908 -1.912 RESID 9 (S): N 118.164 118.164 119.048 -0.884 RESID 9 (S): C 174.560 174.560 174.497 0.063 RESID 9 (S): CA 57.140 57.140 57.981 -0.841 RESID 9 (S): H 9.680 9.680 8.668 1.012 RESID 17 (A): HA 3.630 3.630 3.902 -0.272 RESID 17 (A): C 177.740 177.740 178.403 -0.663 RESID 17 (A): CA 54.900 54.900 55.155 -0.255 RESID 17 (A): CB 17.790 17.790 18.771 -0.981 RESID 17 (A): H 8.055 8.055 7.758 0.297 RESID 18 (A): N 120.026 120.026 120.822 -0.796 RESID 18 (A): HA 3.713 3.713 3.939 -0.226 RESID 18 (A): C 179.040 179.040 179.509 -0.469 RESID 18 (A): CA 54.860 54.860 55.080 -0.220 RESID 18 (A): CB 18.200 18.200 17.850 0.350 RESID 18 (A): H 7.015 7.015 7.594 -0.579 RESID 19 (E): N 116.656 116.656 118.111 -1.455 RESID 19 (E): HA 3.580 3.580 3.975 -0.395 RESID 19 (E): C 178.487 178.487 179.429 -0.942 RESID 19 (E): CA 59.670 59.670 59.577 0.093 RESID 19 (E): CB 29.400 29.400 29.231 0.169 RESID 20 (K): N 120.100 120.100 120.327 -0.227 RESID 20 (K): HA 4.346 4.346 4.079 0.267 RESID 20 (K): C 175.330 175.330 179.082 -3.752 RESID 20 (K): CA 57.100 57.100 59.280 -2.180 RESID 20 (K): CB 33.000 33.000 32.544 0.456 RESID 21 (I): HA 3.465 3.465 3.727 -0.262 RESID 21 (I): C 177.680 177.680 178.011 -0.331 RESID 21 (I): CA 65.640 65.640 65.538 0.102 RESID 21 (I): CB 38.030 38.030 38.010 0.020 RESID 21 (I): H 8.220 8.220 8.566 -0.346 RESID 22 (R): N 119.433 119.433 118.517 0.916 RESID 22 (R): HA 3.550 3.550 4.061 -0.511 RESID 22 (R): C 177.268 177.268 178.270 -1.002 RESID 22 (R): CA 59.760 59.760 58.677 1.083 RESID 22 (R): CB 28.900 28.900 29.036 -0.136 RESID 23 (D): N 118.945 118.945 120.009 -1.064 RESID 23 (D): HA 4.342 4.342 4.429 -0.087 RESID 23 (D): C 178.470 178.470 178.591 -0.121 RESID 23 (D): CA 57.450 57.450 57.210 0.240 RESID 23 (D): CB 40.370 40.370 40.915 -0.545 RESID 24 (I): N 121.200 121.200 119.231 1.969 RESID 24 (I): HA 3.734 3.734 3.824 -0.090 RESID 24 (I): C 178.297 178.297 177.924 0.373 RESID 24 (I): CA 64.500 64.500 64.570 -0.070 RESID 24 (I): CB 38.740 38.740 38.545 0.195 RESID 24 (I): H 8.160 8.160 7.896 0.264 RESID 25 (I): N 121.166 121.166 117.855 3.311 RESID 25 (I): HA 3.643 3.643 3.896 -0.253 RESID 25 (I): C 176.825 176.825 176.671 0.154 RESID 25 (I): CA 65.890 65.890 63.239 2.651 RESID 25 (I): CB 37.750 37.750 38.834 -1.084 RESID 25 (I): H 8.480 8.480 8.104 0.376 RESID 26 (G): N 109.050 109.050 104.789 4.261 RESID 26 (G): C 173.800 173.800 172.570 1.230 RESID 26 (G): CA 44.400 44.400 44.543 -0.143 RESID 26 (G): H 7.945 7.945 7.702 0.243 RESID 27 (P): HA 4.363 4.363 4.507 -0.144 RESID 27 (P): C 177.157 177.157 177.036 0.121 RESID 27 (P): CA 64.530 64.530 63.710 0.820 RESID 27 (P): CB 32.000 32.000 32.263 -0.263 RESID 28 (E): N 116.510 116.510 116.662 -0.152 RESID 28 (E): HA 4.260 4.260 4.253 0.007 RESID 28 (E): C 177.000 177.000 177.280 -0.280 RESID 28 (E): CA 57.680 57.680 57.287 0.393 RESID 28 (E): CB 28.620 28.620 29.099 -0.479 RESID 29 (L): N 120.334 120.334 114.022 6.312 RESID 29 (L): HA 4.650 4.650 4.792 -0.142 RESID 29 (L): C 175.676 175.676 175.158 0.518 RESID 29 (L): CA 55.924 55.924 54.762 1.162 RESID 29 (L): CB 44.880 44.880 43.815 1.065 RESID 29 (L): H 7.924 7.924 7.509 0.415 RESID 30 (V): N 118.900 118.900 120.625 -1.725 RESID 30 (V): HA 4.639 4.639 4.957 -0.318 RESID 30 (V): C 174.368 174.368 175.292 -0.924 RESID 30 (V): CA 61.110 61.110 60.806 0.304 RESID 30 (V): CB 34.500 34.500 34.329 0.171 RESID 30 (V): H 7.486 7.486 7.466 0.020 RESID 31 (T): N 124.000 124.000 122.011 1.989 RESID 31 (T): HA 4.331 4.331 4.804 -0.473 RESID 31 (T): C 172.670 172.670 173.578 -0.908 RESID 31 (T): CA 61.784 61.784 61.218 0.566 RESID 31 (T): CB 70.483 70.483 71.361 -0.878 RESID 31 (T): H 7.947 7.947 8.992 -1.045 RESID 32 (L): N 127.408 127.408 126.032 1.376 RESID 32 (L): HA 4.637 4.637 4.636 0.001 RESID 32 (L): C 176.425 176.425 177.104 -0.679 RESID 32 (L): CA 54.760 54.760 55.281 -0.521 RESID 32 (L): CB 43.809 43.809 42.894 0.915 RESID 32 (L): H 8.614 8.614 8.756 -0.142 RESID 33 (H): N 120.230 120.230 123.760 -3.530 RESID 33 (H): HA 4.420 4.420 4.956 -0.536 RESID 33 (H): C 171.914 171.914 173.887 -1.973 RESID 33 (H): CA 55.300 55.300 54.771 0.529 RESID 33 (H): CB 32.050 32.050 30.367 1.683 RESID 33 (H): H 9.130 9.130 9.042 0.088 RESID 34 (N): N 123.987 123.987 122.322 1.665 RESID 34 (N): HA 3.600 3.600 4.065 -0.465 RESID 34 (N): C 177.930 177.930 175.618 2.312 RESID 34 (N): CA 51.730 51.730 52.382 -0.652 RESID 34 (N): CB 38.747 38.747 38.539 0.208 RESID 34 (N): H 8.759 8.759 8.444 0.315 RESID 35 (L): N 128.751 128.751 126.367 2.384 RESID 35 (L): HA 4.290 4.290 4.185 0.105 RESID 35 (L): C 177.363 177.363 178.062 -0.699 RESID 35 (L): CA 56.550 56.550 56.485 0.065 RESID 35 (L): CB 42.762 42.762 41.709 1.053 RESID 35 (L): H 8.758 8.758 8.339 0.419 RESID 36 (K): N 120.870 120.870 118.412 2.458 RESID 36 (K): HA 3.933 3.933 4.067 -0.134 RESID 36 (K): C 176.540 176.540 177.014 -0.474 RESID 36 (K): CA 59.260 59.260 58.048 1.212 RESID 36 (K): CB 32.800 32.800 32.487 0.313 RESID 37 (D): N 115.288 115.288 116.257 -0.969 RESID 37 (D): HA 4.747 4.747 4.741 0.006 RESID 37 (D): C 175.500 175.500 176.139 -0.639 RESID 37 (D): CA 54.805 54.805 54.875 -0.070 RESID 37 (D): CB 44.650 44.650 43.372 1.278 RESID 38 (D): N 121.550 121.550 120.773 0.777 RESID 38 (D): HA 4.865 4.865 4.912 -0.047 RESID 38 (D): C 174.895 174.895 175.699 -0.804 RESID 38 (D): CA 52.840 52.840 53.597 -0.757 RESID 38 (D): CB 42.240 42.240 42.701 -0.461 RESID 39 (S): N 115.170 115.170 118.157 -2.987 RESID 39 (S): HA 4.600 4.600 4.635 -0.035 RESID 39 (S): C 174.930 174.930 174.624 0.306 RESID 39 (S): CA 54.786 54.786 56.915 -2.129 RESID 39 (S): CB 64.840 64.840 63.155 1.685 RESID 39 (S): H 8.330 8.330 8.676 -0.346 RESID 40 (P): HA 4.000 4.000 4.413 -0.413 RESID 40 (P): C 176.620 176.620 178.201 -1.581 RESID 40 (P): CA 63.870 63.870 64.851 -0.981 RESID 40 (P): CB 31.360 31.360 31.903 -0.543 RESID 41 (K): N 120.913 120.913 118.334 2.579 RESID 41 (K): HA 3.896 3.896 4.142 -0.246 RESID 41 (K): C 179.580 179.580 178.644 0.936 RESID 41 (K): CA 58.000 58.000 58.934 -0.934 RESID 41 (K): CB 32.100 32.100 31.077 1.023 RESID 42 (L): N 118.206 118.206 120.311 -2.105 RESID 42 (L): HA 4.025 4.025 4.061 -0.036 RESID 42 (L): C 178.630 178.630 178.414 0.216 RESID 42 (L): CA 57.030 57.030 57.215 -0.185 RESID 42 (L): CB 41.820 41.820 41.098 0.722 RESID 42 (L): H 7.598 7.598 7.607 -0.009 RESID 43 (M): N 118.913 118.913 117.478 1.435 RESID 43 (M): HA 3.760 3.760 4.000 -0.240 RESID 43 (M): C 177.710 177.710 178.475 -0.765 RESID 43 (M): CA 59.864 59.864 58.752 1.112 RESID 43 (M): CB 32.680 32.680 31.780 0.899 RESID 43 (M): H 8.180 8.180 8.184 -0.004 RESID 44 (E): N 110.906 110.906 119.098 -8.192 RESID 44 (E): HA 3.732 3.732 4.061 -0.329 RESID 44 (E): C 178.120 178.120 179.146 -1.026 RESID 44 (E): CA 59.450 59.450 59.171 0.279 RESID 44 (E): CB 29.800 29.800 29.267 0.533 RESID 45 (Q): N 115.770 115.770 117.533 -1.763 RESID 45 (Q): HA 4.190 4.190 4.005 0.185 RESID 45 (Q): C 175.480 175.480 176.681 -1.201 RESID 45 (Q): CA 56.100 56.100 57.191 -1.091 RESID 45 (Q): CB 28.490 28.490 28.882 -0.392 RESID 45 (Q): H 7.517 7.517 7.581 -0.064 RESID 46 (Y): N 117.840 117.840 118.501 -0.661 RESID 46 (Y): HA 4.660 4.660 4.482 0.178 RESID 46 (Y): C 175.480 175.480 176.185 -0.705 RESID 46 (Y): CA 58.827 58.827 58.688 0.139 RESID 46 (Y): CB 41.720 41.720 38.350 3.370 RESID 46 (Y): H 6.955 6.955 7.453 -0.498 RESID 47 (D): N 121.540 121.540 122.810 -1.270 RESID 47 (D): HA 4.696 4.696 4.559 0.137 RESID 47 (D): C 175.677 175.677 175.729 -0.052 RESID 47 (D): CA 56.812 56.812 57.034 -0.222 RESID 47 (D): CB 42.978 42.978 41.941 1.037 RESID 48 (V): N 118.666 118.666 117.761 0.905 RESID 48 (V): HA 5.057 5.057 4.932 0.125 RESID 48 (V): C 174.180 174.180 174.604 -0.424 RESID 48 (V): CA 60.000 60.000 60.636 -0.636 RESID 48 (V): CB 36.200 36.200 33.287 2.913 RESID 48 (V): H 7.631 7.631 8.066 -0.435 RESID 49 (L): N 128.300 128.300 128.400 -0.100 RESID 49 (L): HA 5.600 5.600 5.056 0.544 RESID 49 (L): C 174.810 174.810 175.204 -0.394 RESID 49 (L): CA 52.230 52.230 54.182 -1.952 RESID 49 (L): CB 45.400 45.400 45.044 0.356 RESID 49 (L): H 9.469 9.469 8.976 0.493 RESID 50 (I): N 124.400 124.400 127.301 -2.901 RESID 50 (I): HA 5.650 5.650 4.508 1.142 RESID 50 (I): C 175.286 175.286 174.401 0.885 RESID 50 (I): CA 59.900 59.900 61.401 -1.501 RESID 50 (I): CB 40.200 40.200 39.245 0.955 RESID 50 (I): H 9.213 9.213 9.238 -0.025 RESID 51 (L): N 127.410 127.410 128.414 -1.004 RESID 51 (L): HA 6.070 6.070 4.474 1.596 RESID 51 (L): C 174.540 174.540 175.909 -1.369 RESID 51 (L): CA 52.950 52.950 53.238 -0.288 RESID 51 (L): CB 43.190 43.190 43.710 -0.520 RESID 51 (L): H 9.256 9.256 8.820 0.436 RESID 52 (G): N 108.290 108.290 110.552 -2.262 RESID 52 (G): C 174.330 174.330 171.336 2.994 RESID 52 (G): CA 44.040 44.040 44.012 0.028 RESID 52 (G): H 8.949 8.949 8.128 0.821 RESID 53 (I): N 124.912 124.912 121.331 3.581 RESID 53 (I): HA 4.175 4.175 4.554 -0.379 RESID 53 (I): C 174.470 174.470 173.119 1.351 RESID 53 (I): CA 55.850 55.850 57.889 -2.039 RESID 53 (I): CB 42.800 42.800 42.295 0.505 RESID 53 (I): H 8.612 8.612 7.316 1.296 RESID 54 (P): HA 4.812 4.812 4.956 -0.144 RESID 54 (P): C 174.565 174.565 176.254 -1.689 RESID 54 (P): CA 61.850 61.850 61.979 -0.129 RESID 54 (P): CB 32.400 32.400 32.461 -0.061 RESID 55 (T): N 116.040 116.040 117.282 -1.242 RESID 55 (T): HA 4.522 4.522 4.453 0.069 RESID 55 (T): C 173.990 173.990 173.051 0.939 RESID 55 (T): CA 62.845 62.845 62.245 0.600 RESID 55 (T): CB 70.795 70.795 70.817 -0.022 RESID 55 (T): H 7.663 7.663 8.521 -0.858 RESID 56 (W): N 130.540 130.540 126.259 4.281 RESID 56 (W): CA 54.800 54.800 55.619 -0.819 RESID 56 (W): H 9.075 9.075 8.115 0.960 RESID 58 (F): HA 4.540 4.540 3.947 0.593 RESID 58 (F): C 177.070 177.070 174.870 2.200 RESID 58 (F): CA 55.460 55.460 58.446 -2.986 RESID 58 (F): CB 41.200 41.200 38.524 2.676 RESID 59 (G): N 109.796 109.796 106.627 3.169 RESID 59 (G): CA 45.763 45.763 44.622 1.141 RESID 59 (G): H 8.392 8.392 7.327 1.065 RESID 60 (E): C 175.660 175.660 176.168 -0.508 RESID 61 (I): N 122.380 122.380 118.774 3.606 RESID 61 (I): HA 4.440 4.440 3.319 1.121 RESID 61 (I): CA 62.100 62.100 62.403 -0.303 RESID 61 (I): CB 38.750 38.750 37.146 1.604 RESID 61 (I): H 8.436 8.436 8.383 0.053 RESID 62 (Q): CB 30.570 30.570 30.514 0.056 RESID 63 (E): HA 4.030 4.030 4.017 0.013 RESID 63 (E): C 177.134 177.134 177.711 -0.577 RESID 63 (E): CA 60.520 60.520 60.297 0.223 RESID 63 (E): CB 29.650 29.650 29.800 -0.150 RESID 64 (D): N 119.630 119.630 117.283 2.347 RESID 64 (D): HA 4.592 4.592 4.496 0.096 RESID 64 (D): C 178.680 178.680 176.609 2.071 RESID 64 (D): CA 57.823 57.823 56.538 1.285 RESID 64 (D): CB 41.100 41.100 40.232 0.868 RESID 65 (W): N 120.535 120.535 120.990 -0.455 RESID 65 (W): HA 4.325 4.325 4.657 -0.332 RESID 65 (W): C 178.684 178.684 177.080 1.604 RESID 65 (W): CA 60.500 60.500 59.414 1.086 RESID 65 (W): CB 30.100 30.100 32.120 -2.020 RESID 65 (W): H 7.416 7.416 7.818 -0.402 RESID 66 (E): N 120.760 120.760 121.125 -0.365 RESID 66 (E): HA 3.820 3.820 4.298 -0.478 RESID 66 (E): C 178.860 178.860 178.927 -0.067 RESID 66 (E): CA 60.100 60.100 59.917 0.183 RESID 66 (E): CB 29.010 29.010 29.605 -0.595 RESID 67 (A): N 118.972 118.972 122.000 -3.028 RESID 67 (A): HA 4.247 4.247 4.223 0.024 RESID 67 (A): C 179.610 179.610 178.962 0.648 RESID 67 (A): CA 54.600 54.600 54.918 -0.318 RESID 67 (A): CB 18.788 18.788 18.869 -0.081 RESID 67 (A): H 7.690 7.690 8.506 -0.816 RESID 68 (V): N 107.530 107.530 111.397 -3.867 RESID 68 (V): HA 4.710 4.710 4.268 0.442 RESID 68 (V): C 176.800 176.800 176.700 0.100 RESID 68 (V): CA 60.060 60.060 63.066 -3.006 RESID 68 (V): CB 32.600 32.600 32.524 0.076 RESID 68 (V): H 7.240 7.240 7.562 -0.322 RESID 69 (W): N 126.960 126.960 124.556 2.404 RESID 69 (W): HA 4.182 4.182 3.968 0.214 RESID 69 (W): C 178.640 178.640 177.094 1.546 RESID 69 (W): CA 61.300 61.300 62.574 -1.274 RESID 69 (W): CB 31.570 31.570 29.370 2.200 RESID 69 (W): H 7.810 7.810 8.364 -0.554 RESID 70 (D): N 114.644 114.644 116.716 -2.072 RESID 70 (D): HA 4.519 4.519 4.120 0.399 RESID 70 (D): C 178.685 178.685 177.882 0.803 RESID 70 (D): CA 56.000 56.000 56.465 -0.465 RESID 70 (D): CB 39.810 39.810 40.976 -1.166 RESID 71 (Q): N 120.100 120.100 117.152 2.948 RESID 71 (Q): HA 4.190 4.190 4.196 -0.006 RESID 71 (Q): C 178.870 178.870 178.090 0.780 RESID 71 (Q): CA 57.617 57.617 57.448 0.169 RESID 71 (Q): CB 28.820 28.820 29.531 -0.711 RESID 71 (Q): H 7.980 7.980 7.684 0.296 RESID 72 (L): N 117.535 117.535 119.525 -1.990 RESID 72 (L): HA 3.797 3.797 3.975 -0.178 RESID 72 (L): C 178.308 178.308 178.326 -0.018 RESID 72 (L): CA 57.340 57.340 57.549 -0.209 RESID 72 (L): CB 41.700 41.700 41.571 0.129 RESID 72 (L): H 7.435 7.435 8.007 -0.572 RESID 73 (D): N 115.534 115.534 116.999 -1.465 RESID 73 (D): HA 4.150 4.150 4.388 -0.238 RESID 73 (D): C 177.553 177.553 177.129 0.424 RESID 73 (D): CA 57.350 57.350 56.268 1.082 RESID 73 (D): CB 40.040 40.040 41.328 -1.288 RESID 74 (D): N 117.300 117.300 120.056 -2.756 RESID 74 (D): HA 4.706 4.706 4.563 0.143 RESID 74 (D): C 176.424 176.424 177.240 -0.816 RESID 74 (D): CA 54.170 54.170 55.266 -1.096 RESID 74 (D): CB 41.820 41.820 41.562 0.258 RESID 75 (L): N 118.500 118.500 120.732 -2.232 RESID 75 (L): HA 4.295 4.295 4.162 0.133 RESID 75 (L): C 176.800 176.800 176.115 0.685 RESID 75 (L): CA 54.400 54.400 55.373 -0.973 RESID 75 (L): CB 43.280 43.280 41.971 1.309 RESID 75 (L): H 6.966 6.966 7.971 -1.005 RESID 76 (N): N 123.040 123.040 119.600 3.440 RESID 76 (N): HA 4.862 4.862 4.781 0.081 RESID 76 (N): C 174.927 174.927 174.112 0.815 RESID 76 (N): CA 51.881 51.881 53.108 -1.227 RESID 76 (N): CB 37.510 37.510 39.553 -2.043 RESID 76 (N): H 9.882 9.882 9.073 0.809 RESID 77 (L): N 123.614 123.614 123.732 -0.118 RESID 77 (L): HA 4.370 4.370 4.640 -0.270 RESID 77 (L): C 175.110 175.110 176.180 -1.070 RESID 77 (L): CA 52.200 52.200 53.234 -1.034 RESID 77 (L): CB 42.786 42.786 42.925 -0.139 RESID 77 (L): H 8.700 8.700 8.681 0.019 RESID 78 (E): N 120.822 120.822 121.150 -0.328 RESID 78 (E): HA 3.900 3.900 4.077 -0.177 RESID 78 (E): C 178.670 178.670 177.791 0.879 RESID 78 (E): CA 58.700 58.700 58.072 0.628 RESID 78 (E): CB 29.467 29.467 29.380 0.087 RESID 79 (G): N 113.160 113.160 113.705 -0.545 RESID 79 (G): C 174.523 174.523 173.934 0.589 RESID 79 (G): CA 45.420 45.420 45.645 -0.225 RESID 79 (G): H 8.450 8.450 8.726 -0.276 RESID 80 (K): N 120.283 120.283 119.571 0.712 RESID 80 (K): HA 4.358 4.358 4.376 -0.018 RESID 80 (K): C 175.304 175.304 176.140 -0.836 RESID 80 (K): CA 56.890 56.890 55.934 0.956 RESID 80 (K): CB 33.120 33.120 33.764 -0.644 RESID 81 (I): N 122.288 122.288 122.089 0.199 RESID 81 (I): HA 4.806 4.806 4.400 0.406 RESID 81 (I): C 174.750 174.750 175.340 -0.590 RESID 81 (I): CA 59.820 59.820 61.660 -1.840 RESID 81 (I): CB 38.850 38.850 38.156 0.694 RESID 81 (I): H 7.405 7.405 7.931 -0.526 RESID 82 (V): N 127.793 127.793 126.989 0.804 RESID 82 (V): HA 5.280 5.280 5.005 0.275 RESID 82 (V): C 172.680 172.680 174.188 -1.508 RESID 82 (V): CA 60.100 60.100 60.511 -0.411 RESID 82 (V): CB 35.280 35.280 36.124 -0.844 RESID 82 (V): H 8.800 8.800 8.968 -0.168 RESID 83 (A): N 130.911 130.911 128.640 2.271 RESID 83 (A): HA 5.389 5.389 5.526 -0.137 RESID 83 (A): C 175.870 175.870 176.111 -0.241 RESID 83 (A): CA 50.000 50.000 49.440 0.560 RESID 83 (A): CB 23.722 23.722 22.180 1.542 RESID 83 (A): H 9.252 9.252 8.501 0.751 RESID 84 (L): N 124.269 124.269 121.721 2.548 RESID 84 (L): HA 5.508 5.508 5.078 0.430 RESID 84 (L): C 175.490 175.490 175.468 0.022 RESID 84 (L): CA 53.670 53.670 54.430 -0.760 RESID 84 (L): CB 45.000 45.000 45.618 -0.619 RESID 84 (L): H 10.378 10.378 9.164 1.214 RESID 85 (Y): N 115.826 115.826 119.459 -3.633 RESID 85 (Y): HA 4.950 4.950 5.221 -0.271 RESID 85 (Y): C 172.661 172.661 173.663 -1.002 RESID 85 (Y): CA 55.853 55.853 55.500 0.353 RESID 85 (Y): CB 43.200 43.200 41.328 1.872 RESID 85 (Y): H 9.200 9.200 8.172 1.028 RESID 86 (G): N 106.802 106.802 105.264 1.538 RESID 86 (G): C 170.348 170.348 171.394 -1.046 RESID 86 (G): CA 44.687 44.687 44.801 -0.114 RESID 86 (G): H 8.752 8.752 8.209 0.543 RESID 87 (L): N 120.860 120.860 115.011 5.849 RESID 87 (L): HA 5.476 5.476 5.211 0.265 RESID 87 (L): C 177.720 177.720 175.802 1.918 RESID 87 (L): CA 52.630 52.630 52.267 0.363 RESID 87 (L): CB 45.900 45.900 44.625 1.275 RESID 87 (L): H 6.320 6.320 7.646 -1.326 RESID 88 (G): N 109.910 109.910 106.549 3.361 RESID 88 (G): C 171.386 171.386 171.806 -0.420 RESID 88 (G): CA 45.710 45.710 45.358 0.352 RESID 88 (G): H 8.320 8.320 7.896 0.424 RESID 89 (D): N 121.580 121.580 118.308 3.272 RESID 89 (D): HA 5.190 5.190 5.120 0.070 RESID 89 (D): C 176.608 176.608 175.480 1.128 RESID 89 (D): CA 52.200 52.200 52.712 -0.512 RESID 89 (D): CB 41.900 41.900 43.900 -2.000 RESID 90 (Q): N 123.900 123.900 122.314 1.586 RESID 90 (Q): HA 3.645 3.645 4.568 -0.923 RESID 90 (Q): C 173.523 173.523 175.730 -2.207 RESID 90 (Q): CA 58.706 58.706 55.194 3.511 RESID 90 (Q): CB 28.800 28.800 29.284 -0.484 RESID 90 (Q): H 8.726 8.726 8.400 0.326 RESID 91 (L): N 117.080 117.080 121.236 -4.156 RESID 91 (L): HA 4.470 4.470 3.946 0.524 RESID 91 (L): C 179.840 179.840 178.720 1.120 RESID 91 (L): CA 55.800 55.800 56.536 -0.736 RESID 91 (L): CB 41.640 41.640 42.054 -0.414 RESID 91 (L): H 7.092 7.092 8.693 -1.601 RESID 92 (G): N 110.460 110.460 104.973 5.487 RESID 92 (G): C 174.824 174.824 173.493 1.331 RESID 92 (G): CA 46.390 46.390 44.100 2.290 RESID 92 (G): H 9.243 9.243 8.818 0.425 RESID 93 (Y): N 118.140 118.140 116.603 1.537 RESID 93 (Y): HA 5.173 5.173 3.886 1.287 RESID 93 (Y): C 177.805 177.805 176.197 1.608 RESID 93 (Y): CA 57.430 57.430 58.907 -1.477 RESID 93 (Y): CB 39.300 39.300 35.445 3.855 RESID 93 (Y): H 7.252 7.252 7.511 -0.259 RESID 94 (G): N 112.455 112.455 104.380 8.075 RESID 94 (G): C 177.740 177.740 175.739 2.001 RESID 94 (G): CA 49.880 49.880 45.339 4.541 RESID 94 (G): H 8.154 8.154 8.045 0.109 RESID 95 (E): N 123.040 123.040 121.202 1.838 RESID 95 (E): HA 4.000 4.000 4.244 -0.244 RESID 95 (E): C 175.145 175.145 177.199 -2.054 RESID 95 (E): CA 57.950 57.950 58.513 -0.563 RESID 95 (E): CB 27.400 27.400 29.916 -2.516 RESID 96 (W): N 118.000 118.000 116.768 1.232 RESID 96 (W): HA 5.213 5.213 4.688 0.525 RESID 96 (W): C 176.616 176.616 176.380 0.236 RESID 96 (W): CA 57.120 57.120 55.488 1.632 RESID 96 (W): CB 29.970 29.970 28.844 1.126 RESID 96 (W): H 7.785 7.785 7.491 0.294 RESID 97 (F): N 123.268 123.268 121.803 1.465 RESID 97 (F): HA 4.660 4.660 4.538 0.122 RESID 97 (F): CA 58.742 58.742 58.291 0.451 RESID 97 (F): CB 40.835 40.835 39.922 0.913 RESID 97 (F): H 7.054 7.054 7.370 -0.316 RESID 98 (L): HA 3.440 3.440 3.533 -0.093 RESID 98 (L): C 176.613 176.613 176.747 -0.134 RESID 98 (L): CA 56.000 56.000 55.198 0.802 RESID 98 (L): CB 38.600 38.600 38.888 -0.288 RESID 98 (L): H 8.584 8.584 8.572 0.012 RESID 99 (D): N 123.268 123.268 120.060 3.208 RESID 99 (D): HA 3.965 3.965 4.316 -0.351 RESID 99 (D): C 178.876 178.876 177.047 1.829 RESID 99 (D): CA 59.260 59.260 57.511 1.749 RESID 99 (D): CB 40.350 40.350 41.082 -0.732 RESID 100 (A): N 119.124 119.124 121.379 -2.255 RESID 100 (A): HA 3.822 3.822 4.046 -0.224 RESID 100 (A): C 178.490 178.490 179.337 -0.847 RESID 100 (A): CA 55.100 55.100 54.725 0.375 RESID 100 (A): CB 19.700 19.700 18.165 1.535 RESID 100 (A): H 8.400 8.400 7.794 0.606 RESID 101 (L): N 118.687 118.687 120.249 -1.562 RESID 101 (L): HA 3.674 3.674 3.989 -0.315 RESID 101 (L): C 179.050 179.050 178.689 0.361 RESID 101 (L): CA 57.800 57.800 57.079 0.721 RESID 101 (L): CB 42.650 42.650 41.615 1.034 RESID 101 (L): H 6.518 6.518 7.471 -0.953 RESID 102 (G): N 104.410 104.410 106.878 -2.468 RESID 102 (G): C 176.056 176.056 175.963 0.093 RESID 102 (G): CA 47.750 47.750 47.357 0.393 RESID 102 (G): H 7.712 7.712 8.242 -0.530 RESID 103 (M): N 120.550 120.550 121.229 -0.679 RESID 103 (M): HA 4.256 4.256 4.348 -0.092 RESID 103 (M): C 179.650 179.650 178.273 1.377 RESID 103 (M): CA 59.450 59.450 59.159 0.291 RESID 103 (M): CB 32.300 32.300 32.655 -0.355 RESID 103 (M): H 8.485 8.485 8.499 -0.014 RESID 104 (L): N 123.480 123.480 118.961 4.519 RESID 104 (L): HA 4.061 4.061 4.332 -0.271 RESID 104 (L): C 177.750 177.750 178.449 -0.699 RESID 104 (L): CA 58.100 58.100 57.104 0.996 RESID 104 (L): CB 41.450 41.450 41.239 0.211 RESID 104 (L): H 8.392 8.392 7.767 0.625 RESID 105 (H): N 119.570 119.570 120.681 -1.111 RESID 105 (H): HA 3.852 3.852 4.156 -0.304 RESID 105 (H): C 177.550 177.550 177.392 0.158 RESID 105 (H): CA 61.000 61.000 60.926 0.074 RESID 105 (H): CB 28.820 28.820 30.215 -1.395 RESID 105 (H): H 8.247 8.247 8.767 -0.520 RESID 106 (D): N 119.780 119.780 120.312 -0.532 RESID 106 (D): HA 4.333 4.333 4.277 0.056 RESID 106 (D): C 179.410 179.410 178.208 1.202 RESID 106 (D): CA 57.800 57.800 57.506 0.294 RESID 106 (D): CB 40.600 40.600 41.001 -0.401 RESID 107 (K): N 121.660 121.660 118.878 2.782 RESID 107 (K): HA 4.100 4.100 4.065 0.035 RESID 107 (K): C 178.316 178.316 178.154 0.162 RESID 107 (K): CA 58.750 58.750 58.382 0.368 RESID 107 (K): CB 31.850 31.850 32.369 -0.519 RESID 108 (L): N 116.050 116.050 116.381 -0.331 RESID 108 (L): HA 4.010 4.010 4.455 -0.445 RESID 108 (L): C 179.050 179.050 179.124 -0.074 RESID 108 (L): CA 56.240 56.240 55.903 0.337 RESID 108 (L): CB 41.800 41.800 42.344 -0.544 RESID 108 (L): H 8.072 8.072 7.771 0.301 RESID 109 (S): N 116.280 116.280 116.840 -0.560 RESID 109 (S): HA 4.300 4.300 4.374 -0.074 RESID 109 (S): C 175.848 175.848 176.433 -0.585 RESID 109 (S): CA 62.410 62.410 62.299 0.111 RESID 109 (S): CB 62.850 62.850 63.028 -0.178 RESID 109 (S): H 8.366 8.366 8.615 -0.249 RESID 110 (T): N 110.416 110.416 111.984 -1.568 RESID 110 (T): HA 4.614 4.614 4.321 0.293 RESID 110 (T): C 175.675 175.675 175.708 -0.033 RESID 110 (T): CA 62.030 62.030 64.277 -2.247 RESID 110 (T): CB 68.810 68.810 68.881 -0.071 RESID 110 (T): H 7.185 7.185 7.770 -0.585 RESID 111 (K): N 120.090 120.090 120.400 -0.310 RESID 111 (K): HA 4.513 4.513 4.472 0.041 RESID 111 (K): C 176.814 176.814 176.580 0.234 RESID 111 (K): CA 55.730 55.730 55.524 0.206 RESID 111 (K): CB 30.930 30.930 32.629 -1.699 RESID 112 (G): N 107.540 107.540 108.195 -0.655 RESID 112 (G): C 176.223 176.223 174.430 1.793 RESID 112 (G): CA 46.926 46.926 45.393 1.533 RESID 112 (G): H 8.315 8.315 7.596 0.719 RESID 113 (V): N 113.536 113.536 116.444 -2.908 RESID 113 (V): HA 4.494 4.494 4.241 0.253 RESID 113 (V): C 174.560 174.560 174.844 -0.284 RESID 113 (V): CA 59.550 59.550 61.082 -1.532 RESID 113 (V): CB 32.800 32.800 31.890 0.910 RESID 113 (V): H 6.835 6.835 7.060 -0.225 RESID 114 (K): N 122.920 122.920 122.202 0.718 RESID 114 (K): HA 4.494 4.494 4.394 0.100 RESID 114 (K): C 174.925 174.925 174.753 0.172 RESID 114 (K): CA 54.280 54.280 54.119 0.161 RESID 114 (K): CB 33.630 33.630 34.196 -0.565 RESID 115 (F): N 123.140 123.140 123.831 -0.691 RESID 115 (F): HA 5.700 5.700 5.415 0.285 RESID 115 (F): C 177.580 177.580 176.306 1.274 RESID 115 (F): CA 58.677 58.677 56.742 1.935 RESID 115 (F): CB 41.120 41.120 40.100 1.020 RESID 115 (F): H 8.506 8.506 8.456 0.050 RESID 116 (V): N 115.737 115.737 117.793 -2.056 RESID 116 (V): HA 4.478 4.478 4.780 -0.302 RESID 116 (V): C 175.300 175.300 175.100 0.200 RESID 116 (V): CA 58.877 58.877 59.581 -0.704 RESID 116 (V): CB 34.120 34.120 34.459 -0.339 RESID 116 (V): H 8.860 8.860 8.787 0.073 RESID 117 (G): N 108.137 108.137 110.863 -2.726 RESID 117 (G): C 176.110 176.110 174.184 1.926 RESID 117 (G): CA 47.500 47.500 45.049 2.451 RESID 117 (G): H 9.838 9.838 9.250 0.588 RESID 118 (Y): N 120.380 120.380 120.181 0.199 RESID 118 (Y): HA 4.970 4.970 4.490 0.480 RESID 118 (Y): C 177.630 177.630 174.836 2.794 RESID 118 (Y): CA 55.800 55.800 59.331 -3.531 RESID 118 (Y): CB 35.970 35.970 37.727 -1.757 RESID 118 (Y): H 8.652 8.652 8.355 0.297 RESID 119 (W): N 126.040 126.040 118.845 7.195 RESID 119 (W): HA 6.021 6.021 5.079 0.942 RESID 119 (W): C 173.000 173.000 173.854 -0.854 RESID 119 (W): CA 53.820 53.820 56.031 -2.211 RESID 119 (W): CB 36.050 36.050 33.340 2.710 RESID 119 (W): H 8.070 8.070 8.284 -0.214 RESID 120 (P): HA 4.784 4.784 4.530 0.254 RESID 120 (P): C 176.870 176.870 176.249 0.621 RESID 120 (P): CA 63.780 63.780 63.047 0.733 RESID 120 (P): CB 31.990 31.990 31.887 0.103 RESID 121 (T): N 109.310 109.310 114.095 -4.785 RESID 121 (T): HA 4.073 4.073 3.972 0.101 RESID 121 (T): C 176.324 176.324 174.995 1.329 RESID 121 (T): CA 61.250 61.250 63.305 -2.055 RESID 121 (T): CB 69.730 69.730 68.650 1.080 RESID 121 (T): H 7.370 7.370 8.497 -1.127 RESID 122 (E): N 123.937 123.937 121.492 2.445 RESID 122 (E): HA 4.224 4.224 4.062 0.162 RESID 122 (E): C 177.737 177.737 177.859 -0.122 RESID 122 (E): CA 58.200 58.200 57.483 0.717 RESID 122 (E): CB 29.800 29.800 29.292 0.508 RESID 123 (G): N 114.563 114.563 112.373 2.190 RESID 123 (G): C 173.783 173.783 173.778 0.005 RESID 123 (G): CA 45.380 45.380 45.501 -0.121 RESID 123 (G): H 9.144 9.144 8.901 0.243 RESID 124 (Y): N 118.800 118.800 121.106 -2.306 RESID 124 (Y): HA 5.218 5.218 4.605 0.613 RESID 124 (Y): C 175.673 175.673 175.712 -0.039 RESID 124 (Y): CA 56.950 56.950 58.856 -1.906 RESID 124 (Y): CB 41.100 41.100 40.437 0.663 RESID 124 (Y): H 7.895 7.895 8.067 -0.172 RESID 125 (E): N 124.790 124.790 124.602 0.188 RESID 125 (E): HA 4.685 4.685 4.487 0.198 RESID 125 (E): C 172.877 172.877 175.210 -2.333 RESID 125 (E): CA 55.700 55.700 55.870 -0.170 RESID 125 (E): CB 31.340 31.340 29.465 1.875 RESID 126 (F): N 118.670 118.670 120.586 -1.916 RESID 126 (F): HA 4.841 4.841 5.039 -0.198 RESID 126 (F): C 173.800 173.800 173.979 -0.179 RESID 126 (F): CA 56.950 56.950 57.024 -0.074 RESID 126 (F): CB 40.300 40.300 41.426 -1.126 RESID 126 (F): H 7.645 7.645 7.965 -0.320 RESID 127 (T): N 107.038 107.038 114.603 -7.565 RESID 127 (T): HA 4.370 4.370 4.256 0.114 RESID 127 (T): C 175.100 175.100 174.062 1.038 RESID 127 (T): CA 61.080 61.080 61.260 -0.180 RESID 127 (T): CB 70.500 70.500 69.312 1.188 RESID 127 (T): H 7.306 7.306 8.540 -1.234 RESID 128 (S): N 118.150 118.150 119.026 -0.876 RESID 128 (S): HA 4.650 4.650 4.808 -0.158 RESID 128 (S): C 175.760 175.760 174.217 1.543 RESID 128 (S): CA 55.813 55.813 56.992 -1.179 RESID 128 (S): CB 65.300 65.300 63.825 1.475 RESID 128 (S): H 7.354 7.354 7.889 -0.535 RESID 129 (P): HA 4.764 4.764 4.514 0.250 RESID 129 (P): C 178.860 178.860 178.380 0.480 RESID 129 (P): CA 62.728 62.728 64.608 -1.880 RESID 129 (P): CB 32.400 32.400 32.396 0.004 RESID 130 (K): N 122.158 122.158 119.335 2.823 RESID 130 (K): HA 4.210 4.210 4.174 0.036 RESID 130 (K): C 176.890 176.890 175.724 1.166 RESID 130 (K): CA 61.375 61.375 60.570 0.805 RESID 130 (K): CB 30.350 30.350 31.203 -0.853 RESID 131 (P): HA 4.533 4.533 4.464 0.069 RESID 131 (P): C 173.810 173.810 175.574 -1.764 RESID 131 (P): CA 64.510 64.510 63.132 1.378 RESID 131 (P): CB 31.745 31.745 31.101 0.644 RESID 132 (V): N 114.480 114.480 112.876 1.604 RESID 132 (V): HA 5.158 5.158 5.049 0.109 RESID 132 (V): C 175.137 175.137 174.123 1.014 RESID 132 (V): CA 59.800 59.800 59.307 0.493 RESID 132 (V): CB 34.780 34.780 35.760 -0.980 RESID 132 (V): H 6.716 6.716 7.565 -0.849 RESID 133 (I): N 120.670 120.670 113.090 7.580 RESID 133 (I): HA 4.392 4.392 4.542 -0.150 RESID 133 (I): C 175.485 175.485 174.884 0.601 RESID 133 (I): CA 60.000 60.000 59.193 0.807 RESID 133 (I): CB 42.020 42.020 41.183 0.837 RESID 133 (I): H 8.740 8.740 8.442 0.298 RESID 134 (A): N 122.454 122.454 123.497 -1.043 RESID 134 (A): HA 3.953 3.953 3.930 0.023 RESID 134 (A): C 178.387 178.387 177.282 1.105 RESID 134 (A): CA 53.050 53.050 53.394 -0.344 RESID 134 (A): CB 16.982 16.982 17.062 -0.080 RESID 134 (A): H 8.490 8.490 8.583 -0.093 RESID 135 (D): N 117.310 117.310 116.749 0.561 RESID 135 (D): HA 4.244 4.244 4.316 -0.072 RESID 135 (D): C 176.390 176.390 176.952 -0.562 RESID 135 (D): CA 55.120 55.120 54.590 0.530 RESID 135 (D): CB 39.865 39.865 40.116 -0.251 RESID 136 (G): N 104.336 104.336 103.846 0.490 RESID 136 (G): C 174.940 174.940 175.315 -0.375 RESID 136 (G): CA 45.150 45.150 45.241 -0.091 RESID 136 (G): H 7.592 7.592 7.940 -0.348 RESID 137 (Q): N 118.675 118.675 119.013 -0.338 RESID 137 (Q): HA 4.062 4.062 4.385 -0.323 RESID 137 (Q): C 176.420 176.420 175.251 1.169 RESID 137 (Q): CA 57.760 57.760 56.540 1.220 RESID 137 (Q): CB 30.400 30.400 30.006 0.394 RESID 137 (Q): H 7.843 7.843 7.814 0.029 RESID 138 (L): N 118.160 118.160 118.998 -0.838 RESID 138 (L): HA 4.961 4.961 4.458 0.503 RESID 138 (L): C 175.700 175.700 174.193 1.507 RESID 138 (L): CA 53.705 53.705 54.446 -0.741 RESID 138 (L): CB 46.480 46.480 46.245 0.235 RESID 138 (L): H 7.356 7.356 7.240 0.116 RESID 139 (F): N 119.060 119.060 121.402 -2.342 RESID 139 (F): HA 5.344 5.344 4.807 0.537 RESID 139 (F): C 178.850 178.850 177.466 1.384 RESID 139 (F): CA 56.670 56.670 57.665 -0.995 RESID 139 (F): CB 43.652 43.652 39.867 3.785 RESID 139 (F): H 10.026 10.026 9.079 0.947 RESID 140 (V): N 109.905 109.905 116.709 -6.804 RESID 140 (V): HA 3.500 3.500 3.165 0.335 RESID 140 (V): C 172.860 172.860 174.939 -2.079 RESID 140 (V): CA 61.812 61.812 62.374 -0.562 RESID 140 (V): CB 30.250 30.250 30.592 -0.342 RESID 140 (V): H 7.550 7.550 8.458 -0.908 RESID 141 (G): N 106.600 106.600 107.621 -1.021 RESID 141 (G): C 171.350 171.350 172.660 -1.310 RESID 141 (G): CA 45.460 45.460 44.887 0.573 RESID 141 (G): H 7.052 7.052 7.312 -0.260 RESID 142 (L): N 117.820 117.820 120.093 -2.273 RESID 142 (L): HA 4.962 4.962 3.934 1.028 RESID 142 (L): CA 55.600 55.600 54.011 1.589 RESID 142 (L): CB 37.930 37.930 42.453 -4.523 RESID 142 (L): H 7.643 7.643 8.167 -0.524 RESID 143 (A): HA 4.220 4.220 3.727 0.493 RESID 143 (A): C 175.505 175.505 175.747 -0.242 RESID 143 (A): CA 49.600 49.600 50.568 -0.968 RESID 143 (A): CB 23.330 23.330 18.169 5.161 RESID 144 (L): N 124.960 124.960 122.859 2.101 RESID 144 (L): HA 4.780 4.780 4.487 0.293 RESID 144 (L): C 174.700 174.700 175.210 -0.510 RESID 144 (L): CA 52.790 52.790 53.345 -0.555 RESID 144 (L): CB 45.300 45.300 44.813 0.486 RESID 144 (L): H 8.583 8.583 7.783 0.800 RESID 145 (D): N 119.100 119.100 119.560 -0.460 RESID 145 (D): HA 5.422 5.422 5.349 0.073 RESID 145 (D): C 176.180 176.180 175.179 1.001 RESID 145 (D): CA 53.600 53.600 52.767 0.833 RESID 145 (D): CB 43.180 43.180 44.094 -0.914 RESID 147 (T): HA 4.093 4.093 4.657 -0.564 RESID 147 (T): C 175.858 175.858 174.807 1.051 RESID 147 (T): CA 66.400 66.400 63.387 3.013 RESID 147 (T): CB 69.400 69.400 71.018 -1.618 RESID 147 (T): H 8.745 8.745 8.791 -0.046 RESID 148 (N): N 115.408 115.408 118.954 -3.546 RESID 148 (N): HA 5.010 5.010 4.697 0.313 RESID 148 (N): C 175.750 175.750 174.451 1.299 RESID 148 (N): CA 53.400 53.400 54.846 -1.446 RESID 148 (N): CB 41.900 41.900 39.547 2.353 RESID 148 (N): H 8.975 8.975 8.804 0.171 RESID 149 (Q): N 117.900 117.900 117.457 0.443 RESID 149 (Q): HA 4.936 4.936 4.560 0.376 RESID 149 (Q): C 178.280 178.280 174.628 3.652 RESID 149 (Q): CA 53.730 53.730 55.100 -1.370 RESID 149 (Q): CB 29.790 29.790 30.684 -0.894 RESID 149 (Q): H 7.430 7.430 7.706 -0.276 RESID 150 (Y): N 121.060 121.060 123.653 -2.593 RESID 150 (Y): HA 4.671 4.671 4.735 -0.064 RESID 150 (Y): C 178.680 178.680 177.703 0.977 RESID 150 (Y): CA 57.930 57.930 59.136 -1.206 RESID 150 (Y): CB 38.860 38.860 39.243 -0.383 RESID 150 (Y): H 8.115 8.115 8.835 -0.720 RESID 151 (D): N 121.175 121.175 121.575 -0.400 RESID 151 (D): CA 57.000 57.000 56.725 0.275 RESID 151 (D): CB 42.000 42.000 40.579 1.421 RESID 152 (L): HA 4.590 4.590 4.600 -0.010 RESID 152 (L): C 178.300 178.300 177.506 0.794 RESID 152 (L): CA 54.788 54.788 55.650 -0.862 RESID 152 (L): CB 42.200 42.200 41.744 0.456 RESID 153 (S): N 116.170 116.170 118.403 -2.233 RESID 153 (S): HA 3.911 3.911 3.991 -0.080 RESID 153 (S): CA 63.400 63.400 62.225 1.175 RESID 153 (S): CB 63.200 63.200 62.989 0.212 RESID 153 (S): H 7.378 7.378 7.738 -0.360 RESID 154 (D): N 121.640 121.640 120.794 0.846 RESID 154 (D): HA 4.240 4.240 4.334 -0.094 RESID 154 (D): CA 59.300 59.300 57.624 1.676 RESID 154 (D): CB 40.000 40.000 40.943 -0.943 RESID 155 (E): HA 4.170 4.170 4.043 0.127 RESID 155 (E): C 179.420 179.420 178.948 0.472 RESID 155 (E): CA 59.200 59.200 59.346 -0.145 RESID 155 (E): CB 29.480 29.480 29.567 -0.087 RESID 156 (R): N 121.230 121.230 118.970 2.260 RESID 156 (R): HA 4.276 4.276 4.231 0.045 RESID 156 (R): C 177.350 177.350 179.440 -2.090 RESID 156 (R): CA 59.950 59.950 59.477 0.473 RESID 156 (R): CB 31.100 31.100 30.264 0.836 RESID 157 (I): N 118.190 118.190 119.718 -1.528 RESID 157 (I): HA 3.430 3.430 3.685 -0.255 RESID 157 (I): C 178.480 178.480 177.757 0.723 RESID 157 (I): CA 66.560 66.560 65.327 1.233 RESID 157 (I): CB 38.480 38.480 37.946 0.534 RESID 157 (I): H 8.705 8.705 8.324 0.381 RESID 158 (Q): N 119.975 119.975 120.608 -0.633 RESID 158 (Q): HA 3.956 3.956 3.905 0.051 RESID 158 (Q): C 178.730 178.730 178.286 0.444 RESID 158 (Q): CA 60.700 60.700 59.319 1.381 RESID 158 (Q): CB 28.482 28.482 28.306 0.176 RESID 158 (Q): H 8.262 8.262 8.505 -0.243 RESID 159 (S): N 115.466 115.466 115.290 0.176 RESID 159 (S): HA 4.446 4.446 4.285 0.161 RESID 159 (S): C 177.320 177.320 176.811 0.509 RESID 159 (S): CA 63.500 63.500 61.167 2.333 RESID 159 (S): CB 63.818 63.818 63.180 0.638 RESID 159 (S): H 8.440 8.440 8.122 0.318 RESID 160 (W): N 126.784 126.784 124.823 1.961 RESID 160 (W): HA 4.454 4.454 4.447 0.007 RESID 160 (W): C 177.934 177.934 177.751 0.183 RESID 160 (W): CA 62.745 62.745 62.155 0.590 RESID 160 (W): CB 29.350 29.350 29.402 -0.052 RESID 160 (W): H 9.243 9.243 7.694 1.549 RESID 161 (C): N 116.395 116.395 119.030 -2.635 RESID 161 (C): HA 3.886 3.886 3.809 0.077 RESID 161 (C): C 176.245 176.245 177.012 -0.767 RESID 161 (C): CA 65.300 65.300 64.865 0.435 RESID 161 (C): CB 27.723 27.723 27.005 0.718 RESID 161 (C): H 8.845 8.845 9.106 -0.261 RESID 162 (E): N 118.030 118.030 119.348 -1.318 RESID 162 (E): HA 3.920 3.920 3.873 0.047 RESID 162 (E): C 178.700 178.700 178.776 -0.076 RESID 162 (E): CA 59.800 59.800 59.537 0.263 RESID 162 (E): CB 29.500 29.500 29.235 0.265 RESID 163 (Q): N 120.650 120.650 119.689 0.961 RESID 163 (Q): HA 4.173 4.173 4.026 0.147 RESID 163 (Q): C 179.700 179.700 178.432 1.268 RESID 163 (Q): CA 59.688 59.688 58.976 0.712 RESID 163 (Q): CB 28.900 28.900 28.734 0.166 RESID 163 (Q): H 8.148 8.148 7.778 0.370 RESID 164 (I): N 114.836 114.836 117.221 -2.385 RESID 164 (I): HA 4.060 4.060 3.582 0.478 RESID 164 (I): C 178.676 178.676 177.708 0.968 RESID 164 (I): CA 66.160 66.160 64.418 1.742 RESID 164 (I): CB 37.630 37.630 37.341 0.289 RESID 164 (I): H 8.958 8.958 8.178 0.780 RESID 165 (L): N 123.700 123.700 119.682 4.018 RESID 165 (L): HA 4.100 4.100 4.063 0.037 RESID 165 (L): C 180.548 180.548 178.457 2.091 RESID 165 (L): CA 58.150 58.150 58.169 -0.018 RESID 165 (L): CB 41.130 41.130 41.496 -0.366 RESID 165 (L): H 7.830 7.830 8.018 -0.188 RESID 166 (N): N 120.160 120.160 118.550 1.610 RESID 166 (N): HA 4.570 4.570 4.361 0.209 RESID 166 (N): C 175.690 175.690 177.402 -1.712 RESID 166 (N): CA 55.946 55.946 56.855 -0.909 RESID 166 (N): CB 38.480 38.480 38.324 0.156 RESID 166 (N): H 7.706 7.706 7.924 -0.218 RESID 167 (E): N 121.286 121.286 121.276 0.010 RESID 167 (E): HA 4.104 4.104 4.015 0.089 RESID 167 (E): C 180.520 180.520 179.226 1.294 RESID 167 (E): CA 59.920 59.920 59.244 0.676 RESID 167 (E): CB 30.925 30.925 29.710 1.215 RESID 168 (M): N 118.622 118.622 115.148 3.474 RESID 168 (M): HA 3.996 3.996 4.191 -0.195 RESID 168 (M): C 176.856 176.856 177.459 -0.603 RESID 168 (M): CA 59.500 59.500 58.349 1.151 RESID 168 (M): CB 33.700 33.700 32.604 1.096 RESID 168 (M): H 8.723 8.723 8.316 0.407 RESID 169 (A): N 121.760 121.760 122.654 -0.894 RESID 169 (A): HA 4.156 4.156 4.277 -0.121 RESID 169 (A): C 179.790 179.790 180.215 -0.425 RESID 169 (A): CA 54.800 54.800 54.102 0.698 RESID 169 (A): CB 18.220 18.220 18.994 -0.774 RESID 169 (A): H 7.494 7.494 7.607 -0.113 RESID 170 (E): N 116.970 116.970 119.035 -2.065 RESID 170 (E): HA 4.091 4.091 4.007 0.084 RESID 170 (E): C 177.745 177.745 179.121 -1.376 RESID 170 (E): CA 58.000 58.000 59.046 -1.046 RESID 170 (E): CB 29.730 29.730 29.386 0.344 RESID 171 (H): N 118.150 118.150 118.937 -0.787 RESID 171 (H): HA 4.470 4.470 4.267 0.203 RESID 171 (H): C 175.848 175.848 176.174 -0.326 RESID 171 (H): CA 57.600 57.600 58.447 -0.847 RESID 171 (H): CB 30.800 30.800 29.598 1.202 RESID 171 (H): H 7.717 7.717 7.771 -0.054 RESID 172 (Y): N 119.483 119.483 117.355 2.128 RESID 172 (Y): HA 4.591 4.591 4.579 0.012 RESID 172 (Y): C 174.590 174.590 175.536 -0.946 RESID 172 (Y): CA 57.813 57.813 56.844 0.969 RESID 172 (Y): CB 38.900 38.900 38.057 0.843 RESID 172 (Y): H 7.778 7.778 7.771 0.007 N HA C CA CB H RESID 3 (M): 3.665 0.409 -1.239 -0.156 -2.375 -0.287 RESID 4 (G): 5.790 ----- -1.364 -0.320 ----- -0.063 RESID 5 (L): 5.668 0.900 1.046 -0.178 0.739 0.596 RESID 6 (F): 0.490 -0.046 0.988 0.557 -0.685 -0.030 RESID 7 (Y): 0.869 0.284 -2.290 -1.008 -0.323 0.065 RESID 8 (G): -1.706 ----- -1.479 -1.036 ----- -1.912 RESID 9 (S): -0.884 ----- 0.063 -0.841 ----- 1.012 RESID 17 (A): ----- -0.272 -0.663 -0.255 -0.981 0.297 RESID 18 (A): -0.796 -0.226 -0.469 -0.220 0.350 -0.579 RESID 19 (E): -1.455 -0.395 -0.942 0.093 0.169 ----- RESID 20 (K): -0.227 0.267 -3.752 -2.180 0.456 ----- RESID 21 (I): ----- -0.262 -0.331 0.102 0.020 -0.346 RESID 22 (R): 0.916 -0.511 -1.002 1.083 -0.136 ----- RESID 23 (D): -1.064 -0.087 -0.121 0.240 -0.545 ----- RESID 24 (I): 1.969 -0.090 0.373 -0.070 0.195 0.264 RESID 25 (I): 3.311 -0.253 0.154 2.651 -1.084 0.376 RESID 26 (G): 4.261 ----- 1.230 -0.143 ----- 0.243 RESID 27 (P): ----- -0.144 0.121 0.820 -0.263 ----- RESID 28 (E): -0.152 0.007 -0.280 0.393 -0.479 ----- RESID 29 (L): 6.312 -0.142 0.518 1.162 1.065 0.415 RESID 30 (V): -1.725 -0.318 -0.924 0.304 0.171 0.020 RESID 31 (T): 1.989 -0.473 -0.908 0.566 -0.878 -1.045 RESID 32 (L): 1.376 0.001 -0.679 -0.521 0.915 -0.142 RESID 33 (H): -3.530 -0.536 -1.973 0.529 1.683 0.088 RESID 34 (N): 1.665 -0.465 2.312 -0.652 0.208 0.315 RESID 35 (L): 2.384 0.105 -0.699 0.065 1.053 0.419 RESID 36 (K): 2.458 -0.134 -0.474 1.212 0.313 ----- RESID 37 (D): -0.969 0.006 -0.639 -0.070 1.278 ----- RESID 38 (D): 0.777 -0.047 -0.804 -0.757 -0.461 ----- RESID 39 (S): -2.987 -0.035 0.306 -2.129 1.685 -0.346 RESID 40 (P): ----- -0.413 -1.581 -0.981 -0.543 ----- RESID 41 (K): 2.579 -0.246 0.936 -0.934 1.023 ----- RESID 42 (L): -2.105 -0.036 0.216 -0.185 0.722 -0.009 RESID 43 (M): 1.435 -0.240 -0.765 1.112 0.899 -0.004 RESID 44 (E): -8.192 -0.329 -1.026 0.279 0.533 ----- RESID 45 (Q): -1.763 0.185 -1.201 -1.091 -0.392 -0.064 RESID 46 (Y): -0.661 0.178 -0.705 0.139 3.370 -0.498 RESID 47 (D): -1.270 0.137 -0.052 -0.222 1.037 ----- RESID 48 (V): 0.905 0.125 -0.424 -0.636 2.913 -0.435 RESID 49 (L): -0.100 0.544 -0.394 -1.952 0.356 0.493 RESID 50 (I): -2.901 1.142 0.885 -1.501 0.955 -0.025 RESID 51 (L): -1.004 1.596 -1.369 -0.288 -0.520 0.436 RESID 52 (G): -2.262 ----- 2.994 0.028 ----- 0.821 RESID 53 (I): 3.581 -0.379 1.351 -2.039 0.505 1.296 RESID 54 (P): ----- -0.144 -1.689 -0.129 -0.061 ----- RESID 55 (T): -1.242 0.069 0.939 0.600 -0.022 -0.858 RESID 56 (W): 4.281 ----- ----- -0.819 ----- 0.960 RESID 58 (F): ----- 0.593 2.200 -2.986 2.676 ----- RESID 59 (G): 3.169 ----- ----- 1.141 ----- 1.065 RESID 60 (E): ----- ----- -0.508 ----- ----- ----- RESID 61 (I): 3.606 1.121 ----- -0.303 1.604 0.053 RESID 62 (Q): ----- ----- ----- ----- 0.056 ----- RESID 63 (E): ----- 0.013 -0.577 0.223 -0.150 ----- RESID 64 (D): 2.347 0.096 2.071 1.285 0.868 ----- RESID 65 (W): -0.455 -0.332 1.604 1.086 -2.020 -0.402 RESID 66 (E): -0.365 -0.478 -0.067 0.183 -0.595 ----- RESID 67 (A): -3.028 0.024 0.648 -0.318 -0.081 -0.816 RESID 68 (V): -3.867 0.442 0.100 -3.006 0.076 -0.322 RESID 69 (W): 2.404 0.214 1.546 -1.274 2.200 -0.554 RESID 70 (D): -2.072 0.399 0.803 -0.465 -1.166 ----- RESID 71 (Q): 2.948 -0.006 0.780 0.169 -0.711 0.296 RESID 72 (L): -1.990 -0.178 -0.018 -0.209 0.129 -0.572 RESID 73 (D): -1.465 -0.238 0.424 1.082 -1.288 ----- RESID 74 (D): -2.756 0.143 -0.816 -1.096 0.258 ----- RESID 75 (L): -2.232 0.133 0.685 -0.973 1.309 -1.005 RESID 76 (N): 3.440 0.081 0.815 -1.227 -2.043 0.809 RESID 77 (L): -0.118 -0.270 -1.070 -1.034 -0.139 0.019 RESID 78 (E): -0.328 -0.177 0.879 0.628 0.087 ----- RESID 79 (G): -0.545 ----- 0.589 -0.225 ----- -0.276 RESID 80 (K): 0.712 -0.018 -0.836 0.956 -0.644 ----- RESID 81 (I): 0.199 0.406 -0.590 -1.840 0.694 -0.526 RESID 82 (V): 0.804 0.275 -1.508 -0.411 -0.844 -0.168 RESID 83 (A): 2.271 -0.137 -0.241 0.560 1.542 0.751 RESID 84 (L): 2.548 0.430 0.022 -0.760 -0.619 1.214 RESID 85 (Y): -3.633 -0.271 -1.002 0.353 1.872 1.028 RESID 86 (G): 1.538 ----- -1.046 -0.114 ----- 0.543 RESID 87 (L): 5.849 0.265 1.918 0.363 1.275 -1.326 RESID 88 (G): 3.361 ----- -0.420 0.352 ----- 0.424 RESID 89 (D): 3.272 0.070 1.128 -0.512 -2.000 ----- RESID 90 (Q): 1.586 -0.923 -2.207 3.511 -0.484 0.326 RESID 91 (L): -4.156 0.524 1.120 -0.736 -0.414 -1.601 RESID 92 (G): 5.487 ----- 1.331 2.290 ----- 0.425 RESID 93 (Y): 1.537 1.287 1.608 -1.477 3.855 -0.259 RESID 94 (G): 8.075 ----- 2.001 4.541 ----- 0.109 RESID 95 (E): 1.838 -0.244 -2.054 -0.563 -2.516 ----- RESID 96 (W): 1.232 0.525 0.236 1.632 1.126 0.294 RESID 97 (F): 1.465 0.122 ----- 0.451 0.913 -0.316 RESID 98 (L): ----- -0.093 -0.134 0.802 -0.288 0.012 RESID 99 (D): 3.208 -0.351 1.829 1.749 -0.732 ----- RESID 100 (A): -2.255 -0.224 -0.847 0.375 1.535 0.606 RESID 101 (L): -1.562 -0.315 0.361 0.721 1.034 -0.953 RESID 102 (G): -2.468 ----- 0.093 0.393 ----- -0.530 RESID 103 (M): -0.679 -0.092 1.377 0.291 -0.355 -0.014 RESID 104 (L): 4.519 -0.271 -0.699 0.996 0.211 0.625 RESID 105 (H): -1.111 -0.304 0.158 0.074 -1.395 -0.520 RESID 106 (D): -0.532 0.056 1.202 0.294 -0.401 ----- RESID 107 (K): 2.782 0.035 0.162 0.368 -0.519 ----- RESID 108 (L): -0.331 -0.445 -0.074 0.337 -0.544 0.301 RESID 109 (S): -0.560 -0.074 -0.585 0.111 -0.178 -0.249 RESID 110 (T): -1.568 0.293 -0.033 -2.247 -0.071 -0.585 RESID 111 (K): -0.310 0.041 0.234 0.206 -1.699 ----- RESID 112 (G): -0.655 ----- 1.793 1.533 ----- 0.719 RESID 113 (V): -2.908 0.253 -0.284 -1.532 0.910 -0.225 RESID 114 (K): 0.718 0.100 0.172 0.161 -0.565 ----- RESID 115 (F): -0.691 0.285 1.274 1.935 1.020 0.050 RESID 116 (V): -2.056 -0.302 0.200 -0.704 -0.339 0.073 RESID 117 (G): -2.726 ----- 1.926 2.451 ----- 0.588 RESID 118 (Y): 0.199 0.480 2.794 -3.531 -1.757 0.297 RESID 119 (W): 7.195 0.942 -0.854 -2.211 2.710 -0.214 RESID 120 (P): ----- 0.254 0.621 0.733 0.103 ----- RESID 121 (T): -4.785 0.101 1.329 -2.055 1.080 -1.127 RESID 122 (E): 2.445 0.162 -0.122 0.717 0.508 ----- RESID 123 (G): 2.190 ----- 0.005 -0.121 ----- 0.243 RESID 124 (Y): -2.306 0.613 -0.039 -1.906 0.663 -0.172 RESID 125 (E): 0.188 0.198 -2.333 -0.170 1.875 ----- RESID 126 (F): -1.916 -0.198 -0.179 -0.074 -1.126 -0.320 RESID 127 (T): -7.565 0.114 1.038 -0.180 1.188 -1.234 RESID 128 (S): -0.876 -0.158 1.543 -1.179 1.475 -0.535 RESID 129 (P): ----- 0.250 0.480 -1.880 0.004 ----- RESID 130 (K): 2.823 0.036 1.166 0.805 -0.853 ----- RESID 131 (P): ----- 0.069 -1.764 1.378 0.644 ----- RESID 132 (V): 1.604 0.109 1.014 0.493 -0.980 -0.849 RESID 133 (I): 7.580 -0.150 0.601 0.807 0.837 0.298 RESID 134 (A): -1.043 0.023 1.105 -0.344 -0.080 -0.093 RESID 135 (D): 0.561 -0.072 -0.562 0.530 -0.251 ----- RESID 136 (G): 0.490 ----- -0.375 -0.091 ----- -0.348 RESID 137 (Q): -0.338 -0.323 1.169 1.220 0.394 0.029 RESID 138 (L): -0.838 0.503 1.507 -0.741 0.235 0.116 RESID 139 (F): -2.342 0.537 1.384 -0.995 3.785 0.947 RESID 140 (V): -6.804 0.335 -2.079 -0.562 -0.342 -0.908 RESID 141 (G): -1.021 ----- -1.310 0.573 ----- -0.260 RESID 142 (L): -2.273 1.028 ----- 1.589 -4.523 -0.524 RESID 143 (A): ----- 0.493 -0.242 -0.968 5.161 ----- RESID 144 (L): 2.101 0.293 -0.510 -0.555 0.486 0.800 RESID 145 (D): -0.460 0.073 1.001 0.833 -0.914 ----- RESID 147 (T): ----- -0.564 1.051 3.013 -1.618 -0.046 RESID 148 (N): -3.546 0.313 1.299 -1.446 2.353 0.171 RESID 149 (Q): 0.443 0.376 3.652 -1.370 -0.894 -0.276 RESID 150 (Y): -2.593 -0.064 0.977 -1.206 -0.383 -0.720 RESID 151 (D): -0.400 ----- ----- 0.275 1.421 ----- RESID 152 (L): ----- -0.010 0.794 -0.862 0.456 ----- RESID 153 (S): -2.233 -0.080 ----- 1.175 0.212 -0.360 RESID 154 (D): 0.846 -0.094 ----- 1.676 -0.943 ----- RESID 155 (E): ----- 0.127 0.472 -0.145 -0.087 ----- RESID 156 (R): 2.260 0.045 -2.090 0.473 0.836 ----- RESID 157 (I): -1.528 -0.255 0.723 1.233 0.534 0.381 RESID 158 (Q): -0.633 0.051 0.444 1.381 0.176 -0.243 RESID 159 (S): 0.176 0.161 0.509 2.333 0.638 0.318 RESID 160 (W): 1.961 0.007 0.183 0.590 -0.052 1.549 RESID 161 (C): -2.635 0.077 -0.767 0.435 0.718 -0.261 RESID 162 (E): -1.318 0.047 -0.076 0.263 0.265 ----- RESID 163 (Q): 0.961 0.147 1.268 0.712 0.166 0.370 RESID 164 (I): -2.385 0.478 0.968 1.742 0.289 0.780 RESID 165 (L): 4.018 0.037 2.091 -0.018 -0.366 -0.188 RESID 166 (N): 1.610 0.209 -1.712 -0.909 0.156 -0.218 RESID 167 (E): 0.010 0.089 1.294 0.676 1.215 ----- RESID 168 (M): 3.474 -0.195 -0.603 1.151 1.096 0.407 RESID 169 (A): -0.894 -0.121 -0.425 0.698 -0.774 -0.113 RESID 170 (E): -2.065 0.084 -1.376 -1.046 0.344 ----- RESID 171 (H): -0.787 0.203 -0.326 -0.847 1.202 -0.054 RESID 172 (Y): 2.128 0.012 -0.946 0.969 0.843 0.007 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 145 Average Difference: -0.267 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 173 Average Difference: -0.061 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 153 Average Difference: -0.113 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 160 Average Difference: -0.024 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 143 Average Difference: -0.226 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 113 Average Difference: 0.006 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 119.795 3.171 RESID 2 (N): HA 5.175 5.175 5.210 -0.035 RESID 2 (N): C 175.200 175.200 174.118 1.082 RESID 2 (N): CA 52.920 52.920 52.557 0.363 RESID 2 (N): CB 40.000 40.000 40.931 -0.931 RESID 2 (N): H 9.392 9.392 8.379 1.013 RESID 3 (M): N 120.660 120.660 120.715 -0.055 RESID 3 (M): HA 5.565 5.565 5.078 0.487 RESID 3 (M): C 174.200 174.200 175.398 -1.198 RESID 3 (M): CA 54.550 54.550 54.183 0.367 RESID 3 (M): CB 34.100 34.100 35.277 -1.177 RESID 3 (M): H 8.745 8.745 8.787 -0.042 RESID 4 (G): N 115.792 115.792 109.836 5.956 RESID 4 (G): C 170.444 170.444 171.953 -1.509 RESID 4 (G): CA 42.887 42.887 43.402 -0.515 RESID 4 (G): H 8.989 8.989 8.713 0.276 RESID 5 (L): N 131.175 131.175 125.319 5.856 RESID 5 (L): HA 6.322 6.322 5.296 1.026 RESID 5 (L): C 175.700 175.700 174.629 1.071 RESID 5 (L): CA 53.320 53.320 53.533 -0.213 RESID 5 (L): CB 44.700 44.700 43.754 0.946 RESID 5 (L): H 8.917 8.917 8.180 0.737 RESID 6 (F): N 125.990 125.990 124.936 1.054 RESID 6 (F): HA 5.738 5.738 5.714 0.024 RESID 6 (F): C 174.358 174.358 173.456 0.902 RESID 6 (F): CA 55.480 55.480 54.895 0.585 RESID 6 (F): CB 41.050 41.050 41.865 -0.815 RESID 6 (F): H 9.225 9.225 9.133 0.092 RESID 7 (Y): N 118.040 118.040 116.750 1.290 RESID 7 (Y): HA 5.929 5.929 5.642 0.287 RESID 7 (Y): C 171.690 171.690 175.296 -3.606 RESID 7 (Y): CA 55.460 55.460 56.621 -1.161 RESID 7 (Y): CB 40.800 40.800 39.990 0.810 RESID 7 (Y): H 8.235 8.235 7.931 0.304 RESID 8 (G): N 106.640 106.640 108.391 -1.751 RESID 8 (G): C 171.682 171.682 173.852 -2.170 RESID 8 (G): CA 44.050 44.050 45.581 -1.532 RESID 8 (G): H 6.996 6.996 9.153 -2.157 RESID 9 (S): N 118.164 118.164 116.672 1.492 RESID 9 (S): C 174.560 174.560 176.026 -1.466 RESID 9 (S): CA 57.140 57.140 57.500 -0.360 RESID 9 (S): H 9.680 9.680 7.671 2.009 RESID 17 (A): HA 3.630 3.630 3.922 -0.292 RESID 17 (A): C 177.740 177.740 179.225 -1.485 RESID 17 (A): CA 54.900 54.900 55.114 -0.213 RESID 17 (A): CB 17.790 17.790 17.822 -0.032 RESID 17 (A): H 8.055 8.055 7.479 0.576 RESID 18 (A): N 120.026 120.026 121.130 -1.104 RESID 18 (A): HA 3.713 3.713 3.709 0.004 RESID 18 (A): C 179.040 179.040 179.400 -0.360 RESID 18 (A): CA 54.860 54.860 55.168 -0.308 RESID 18 (A): CB 18.200 18.200 18.158 0.042 RESID 18 (A): H 7.015 7.015 8.287 -1.272 RESID 19 (E): N 116.656 116.656 118.410 -1.754 RESID 19 (E): HA 3.580 3.580 3.931 -0.351 RESID 19 (E): C 178.487 178.487 179.522 -1.035 RESID 19 (E): CA 59.670 59.670 59.758 -0.089 RESID 19 (E): CB 29.400 29.400 29.488 -0.088 RESID 20 (K): N 120.100 120.100 120.294 -0.194 RESID 20 (K): HA 4.346 4.346 4.062 0.284 RESID 20 (K): C 175.330 175.330 179.057 -3.727 RESID 20 (K): CA 57.100 57.100 59.496 -2.396 RESID 20 (K): CB 33.000 33.000 32.538 0.462 RESID 21 (I): HA 3.465 3.465 3.784 -0.319 RESID 21 (I): C 177.680 177.680 178.208 -0.528 RESID 21 (I): CA 65.640 65.640 65.383 0.257 RESID 21 (I): CB 38.030 38.030 37.897 0.133 RESID 21 (I): H 8.220 8.220 8.563 -0.343 RESID 22 (R): N 119.433 119.433 118.485 0.948 RESID 22 (R): HA 3.550 3.550 4.041 -0.491 RESID 22 (R): C 177.268 177.268 178.279 -1.011 RESID 22 (R): CA 59.760 59.760 58.680 1.080 RESID 22 (R): CB 28.900 28.900 29.022 -0.122 RESID 23 (D): N 118.945 118.945 120.018 -1.073 RESID 23 (D): HA 4.342 4.342 4.443 -0.101 RESID 23 (D): C 178.470 178.470 178.613 -0.143 RESID 23 (D): CA 57.450 57.450 57.181 0.269 RESID 23 (D): CB 40.370 40.370 40.927 -0.557 RESID 24 (I): N 121.200 121.200 119.241 1.959 RESID 24 (I): HA 3.734 3.734 3.859 -0.125 RESID 24 (I): C 178.297 178.297 177.923 0.374 RESID 24 (I): CA 64.500 64.500 64.584 -0.084 RESID 24 (I): CB 38.740 38.740 38.607 0.133 RESID 24 (I): H 8.160 8.160 8.041 0.119 RESID 25 (I): N 121.166 121.166 117.495 3.671 RESID 25 (I): HA 3.643 3.643 3.898 -0.255 RESID 25 (I): C 176.825 176.825 176.766 0.059 RESID 25 (I): CA 65.890 65.890 63.350 2.539 RESID 25 (I): CB 37.750 37.750 38.798 -1.048 RESID 25 (I): H 8.480 8.480 8.143 0.337 RESID 26 (G): N 109.050 109.050 104.805 4.245 RESID 26 (G): C 173.800 173.800 172.617 1.183 RESID 26 (G): CA 44.400 44.400 44.502 -0.102 RESID 26 (G): H 7.945 7.945 7.722 0.223 RESID 27 (P): HA 4.363 4.363 4.433 -0.070 RESID 27 (P): C 177.157 177.157 177.058 0.099 RESID 27 (P): CA 64.530 64.530 63.829 0.701 RESID 27 (P): CB 32.000 32.000 32.201 -0.201 RESID 28 (E): N 116.510 116.510 116.707 -0.197 RESID 28 (E): HA 4.260 4.260 4.213 0.047 RESID 28 (E): C 177.000 177.000 177.023 -0.023 RESID 28 (E): CA 57.680 57.680 57.863 -0.183 RESID 28 (E): CB 28.620 28.620 29.148 -0.528 RESID 29 (L): N 120.334 120.334 113.086 7.248 RESID 29 (L): HA 4.650 4.650 4.990 -0.340 RESID 29 (L): C 175.676 175.676 175.008 0.668 RESID 29 (L): CA 55.924 55.924 54.842 1.082 RESID 29 (L): CB 44.880 44.880 44.601 0.279 RESID 29 (L): H 7.924 7.924 7.567 0.357 RESID 30 (V): N 118.900 118.900 120.355 -1.455 RESID 30 (V): HA 4.639 4.639 4.868 -0.229 RESID 30 (V): C 174.368 174.368 175.172 -0.804 RESID 30 (V): CA 61.110 61.110 60.480 0.631 RESID 30 (V): CB 34.500 34.500 35.096 -0.596 RESID 30 (V): H 7.486 7.486 7.341 0.145 RESID 31 (T): N 124.000 124.000 120.942 3.058 RESID 31 (T): HA 4.331 4.331 4.708 -0.377 RESID 31 (T): C 172.670 172.670 173.410 -0.740 RESID 31 (T): CA 61.784 61.784 60.987 0.797 RESID 31 (T): CB 70.483 70.483 71.109 -0.626 RESID 31 (T): H 7.947 7.947 8.772 -0.825 RESID 32 (L): N 127.408 127.408 126.112 1.296 RESID 32 (L): HA 4.637 4.637 4.500 0.137 RESID 32 (L): C 176.425 176.425 177.101 -0.676 RESID 32 (L): CA 54.760 54.760 55.211 -0.451 RESID 32 (L): CB 43.809 43.809 42.648 1.161 RESID 32 (L): H 8.614 8.614 8.710 -0.096 RESID 33 (H): N 120.230 120.230 124.898 -4.668 RESID 33 (H): HA 4.420 4.420 4.952 -0.532 RESID 33 (H): C 171.914 171.914 174.036 -2.122 RESID 33 (H): CA 55.300 55.300 54.584 0.716 RESID 33 (H): CB 32.050 32.050 30.212 1.838 RESID 33 (H): H 9.130 9.130 9.130 0.000 RESID 34 (N): N 123.987 123.987 121.374 2.613 RESID 34 (N): HA 3.600 3.600 3.921 -0.321 RESID 34 (N): C 177.930 177.930 175.554 2.376 RESID 34 (N): CA 51.730 51.730 52.267 -0.537 RESID 34 (N): CB 38.747 38.747 38.244 0.503 RESID 34 (N): H 8.759 8.759 8.043 0.716 RESID 35 (L): N 128.751 128.751 126.544 2.207 RESID 35 (L): HA 4.290 4.290 4.213 0.077 RESID 35 (L): C 177.363 177.363 178.071 -0.708 RESID 35 (L): CA 56.550 56.550 56.138 0.412 RESID 35 (L): CB 42.762 42.762 41.484 1.278 RESID 35 (L): H 8.758 8.758 8.609 0.149 RESID 36 (K): N 120.870 120.870 117.985 2.885 RESID 36 (K): HA 3.933 3.933 4.215 -0.282 RESID 36 (K): C 176.540 176.540 176.937 -0.397 RESID 36 (K): CA 59.260 59.260 58.097 1.163 RESID 36 (K): CB 32.800 32.800 32.375 0.425 RESID 37 (D): N 115.288 115.288 116.341 -1.053 RESID 37 (D): HA 4.747 4.747 4.707 0.040 RESID 37 (D): C 175.500 175.500 176.055 -0.555 RESID 37 (D): CA 54.805 54.805 54.604 0.201 RESID 37 (D): CB 44.650 44.650 43.629 1.021 RESID 38 (D): N 121.550 121.550 121.087 0.463 RESID 38 (D): HA 4.865 4.865 4.899 -0.034 RESID 38 (D): C 174.895 174.895 175.923 -1.028 RESID 38 (D): CA 52.840 52.840 54.111 -1.271 RESID 38 (D): CB 42.240 42.240 42.509 -0.269 RESID 39 (S): N 115.170 115.170 117.513 -2.343 RESID 39 (S): HA 4.600 4.600 4.692 -0.092 RESID 39 (S): C 174.930 174.930 174.380 0.550 RESID 39 (S): CA 54.786 54.786 56.651 -1.865 RESID 39 (S): CB 64.840 64.840 63.471 1.369 RESID 39 (S): H 8.330 8.330 8.647 -0.317 RESID 40 (P): HA 4.000 4.000 4.470 -0.470 RESID 40 (P): C 176.620 176.620 178.269 -1.649 RESID 40 (P): CA 63.870 63.870 64.911 -1.041 RESID 40 (P): CB 31.360 31.360 31.901 -0.541 RESID 41 (K): N 120.913 120.913 118.347 2.566 RESID 41 (K): HA 3.896 3.896 4.110 -0.214 RESID 41 (K): C 179.580 179.580 178.562 1.018 RESID 41 (K): CA 58.000 58.000 58.925 -0.925 RESID 41 (K): CB 32.100 32.100 31.027 1.073 RESID 42 (L): N 118.206 118.206 120.779 -2.573 RESID 42 (L): HA 4.025 4.025 3.912 0.113 RESID 42 (L): C 178.630 178.630 178.729 -0.099 RESID 42 (L): CA 57.030 57.030 57.481 -0.451 RESID 42 (L): CB 41.820 41.820 41.122 0.698 RESID 42 (L): H 7.598 7.598 7.551 0.047 RESID 43 (M): N 118.913 118.913 116.169 2.744 RESID 43 (M): HA 3.760 3.760 4.067 -0.307 RESID 43 (M): C 177.710 177.710 177.118 0.592 RESID 43 (M): CA 59.864 59.864 58.136 1.728 RESID 43 (M): CB 32.680 32.680 32.080 0.600 RESID 43 (M): H 8.180 8.180 8.041 0.139 RESID 44 (E): N 110.906 110.906 116.614 -5.708 RESID 44 (E): HA 3.732 3.732 4.021 -0.289 RESID 44 (E): C 178.120 178.120 179.407 -1.287 RESID 44 (E): CA 59.450 59.450 58.566 0.884 RESID 44 (E): CB 29.800 29.800 29.606 0.194 RESID 45 (Q): N 115.770 115.770 118.133 -2.363 RESID 45 (Q): HA 4.190 4.190 3.922 0.268 RESID 45 (Q): C 175.480 175.480 176.267 -0.787 RESID 45 (Q): CA 56.100 56.100 57.405 -1.305 RESID 45 (Q): CB 28.490 28.490 28.604 -0.114 RESID 45 (Q): H 7.517 7.517 7.410 0.107 RESID 46 (Y): N 117.840 117.840 117.803 0.037 RESID 46 (Y): HA 4.660 4.660 4.473 0.187 RESID 46 (Y): C 175.480 175.480 176.707 -1.227 RESID 46 (Y): CA 58.827 58.827 57.936 0.891 RESID 46 (Y): CB 41.720 41.720 38.590 3.130 RESID 46 (Y): H 6.955 6.955 7.234 -0.279 RESID 47 (D): N 121.540 121.540 123.086 -1.546 RESID 47 (D): HA 4.696 4.696 4.619 0.077 RESID 47 (D): C 175.677 175.677 175.824 -0.147 RESID 47 (D): CA 56.812 56.812 56.879 -0.067 RESID 47 (D): CB 42.978 42.978 41.779 1.199 RESID 48 (V): N 118.666 118.666 117.173 1.493 RESID 48 (V): HA 5.057 5.057 4.921 0.136 RESID 48 (V): C 174.180 174.180 174.169 0.011 RESID 48 (V): CA 60.000 60.000 61.362 -1.362 RESID 48 (V): CB 36.200 36.200 33.995 2.205 RESID 48 (V): H 7.631 7.631 7.425 0.206 RESID 49 (L): N 128.300 128.300 128.126 0.174 RESID 49 (L): HA 5.600 5.600 5.156 0.444 RESID 49 (L): C 174.810 174.810 174.747 0.063 RESID 49 (L): CA 52.230 52.230 54.093 -1.863 RESID 49 (L): CB 45.400 45.400 46.335 -0.935 RESID 49 (L): H 9.469 9.469 8.997 0.472 RESID 50 (I): N 124.400 124.400 126.833 -2.433 RESID 50 (I): HA 5.650 5.650 4.644 1.006 RESID 50 (I): C 175.286 175.286 174.408 0.878 RESID 50 (I): CA 59.900 59.900 61.193 -1.293 RESID 50 (I): CB 40.200 40.200 39.797 0.403 RESID 50 (I): H 9.213 9.213 9.239 -0.026 RESID 51 (L): N 127.410 127.410 128.199 -0.789 RESID 51 (L): HA 6.070 6.070 4.140 1.930 RESID 51 (L): C 174.540 174.540 175.802 -1.262 RESID 51 (L): CA 52.950 52.950 53.329 -0.379 RESID 51 (L): CB 43.190 43.190 43.678 -0.488 RESID 51 (L): H 9.256 9.256 8.942 0.314 RESID 52 (G): N 108.290 108.290 110.712 -2.422 RESID 52 (G): C 174.330 174.330 171.915 2.415 RESID 52 (G): CA 44.040 44.040 43.951 0.089 RESID 52 (G): H 8.949 8.949 8.548 0.401 RESID 53 (I): N 124.912 124.912 121.086 3.826 RESID 53 (I): HA 4.175 4.175 4.640 -0.465 RESID 53 (I): C 174.470 174.470 173.164 1.306 RESID 53 (I): CA 55.850 55.850 57.985 -2.135 RESID 53 (I): CB 42.800 42.800 42.164 0.636 RESID 53 (I): H 8.612 8.612 7.983 0.629 RESID 54 (P): HA 4.812 4.812 4.545 0.267 RESID 54 (P): C 174.565 174.565 177.956 -3.391 RESID 54 (P): CA 61.850 61.850 64.141 -2.291 RESID 54 (P): CB 32.400 32.400 32.166 0.234 RESID 55 (T): N 116.040 116.040 110.520 5.520 RESID 55 (T): HA 4.522 4.522 3.681 0.841 RESID 55 (T): C 173.990 173.990 173.646 0.344 RESID 55 (T): CA 62.845 62.845 65.230 -2.385 RESID 55 (T): CB 70.795 70.795 68.028 2.767 RESID 55 (T): H 7.663 7.663 7.975 -0.312 RESID 56 (W): N 130.540 130.540 119.953 10.587 RESID 56 (W): CA 54.800 54.800 58.509 -3.709 RESID 56 (W): H 9.075 9.075 8.094 0.981 RESID 58 (F): HA 4.540 4.540 3.985 0.555 RESID 58 (F): C 177.070 177.070 174.728 2.342 RESID 58 (F): CA 55.460 55.460 58.288 -2.828 RESID 58 (F): CB 41.200 41.200 38.239 2.961 RESID 59 (G): N 109.796 109.796 106.384 3.412 RESID 59 (G): CA 45.763 45.763 45.402 0.361 RESID 59 (G): H 8.392 8.392 7.449 0.943 RESID 60 (E): C 175.660 175.660 175.346 0.314 RESID 61 (I): N 122.380 122.380 122.449 -0.069 RESID 61 (I): HA 4.440 4.440 3.595 0.845 RESID 61 (I): CA 62.100 62.100 61.755 0.345 RESID 61 (I): CB 38.750 38.750 37.765 0.985 RESID 61 (I): H 8.436 8.436 8.101 0.335 RESID 62 (Q): CB 30.570 30.570 29.735 0.835 RESID 63 (E): HA 4.030 4.030 4.009 0.021 RESID 63 (E): C 177.134 177.134 178.149 -1.015 RESID 63 (E): CA 60.520 60.520 60.074 0.446 RESID 63 (E): CB 29.650 29.650 29.561 0.089 RESID 64 (D): N 119.630 119.630 118.037 1.593 RESID 64 (D): HA 4.592 4.592 4.462 0.130 RESID 64 (D): C 178.680 178.680 177.348 1.332 RESID 64 (D): CA 57.823 57.823 56.879 0.945 RESID 64 (D): CB 41.100 41.100 40.628 0.472 RESID 65 (W): N 120.535 120.535 121.536 -1.001 RESID 65 (W): HA 4.325 4.325 4.589 -0.264 RESID 65 (W): C 178.684 178.684 177.482 1.202 RESID 65 (W): CA 60.500 60.500 60.760 -0.260 RESID 65 (W): CB 30.100 30.100 31.047 -0.947 RESID 65 (W): H 7.416 7.416 7.969 -0.553 RESID 66 (E): N 120.760 120.760 121.014 -0.254 RESID 66 (E): HA 3.820 3.820 4.182 -0.362 RESID 66 (E): C 178.860 178.860 178.837 0.023 RESID 66 (E): CA 60.100 60.100 59.846 0.254 RESID 66 (E): CB 29.010 29.010 29.520 -0.510 RESID 67 (A): N 118.972 118.972 121.525 -2.553 RESID 67 (A): HA 4.247 4.247 4.211 0.036 RESID 67 (A): C 179.610 179.610 178.958 0.652 RESID 67 (A): CA 54.600 54.600 54.779 -0.179 RESID 67 (A): CB 18.788 18.788 18.818 -0.030 RESID 67 (A): H 7.690 7.690 8.466 -0.776 RESID 68 (V): N 107.530 107.530 110.794 -3.264 RESID 68 (V): HA 4.710 4.710 4.184 0.526 RESID 68 (V): C 176.800 176.800 176.679 0.121 RESID 68 (V): CA 60.060 60.060 62.648 -2.588 RESID 68 (V): CB 32.600 32.600 32.669 -0.069 RESID 68 (V): H 7.240 7.240 7.443 -0.203 RESID 69 (W): N 126.960 126.960 124.603 2.357 RESID 69 (W): HA 4.182 4.182 4.040 0.142 RESID 69 (W): C 178.640 178.640 177.104 1.536 RESID 69 (W): CA 61.300 61.300 62.868 -1.569 RESID 69 (W): CB 31.570 31.570 29.473 2.097 RESID 69 (W): H 7.810 7.810 8.483 -0.673 RESID 70 (D): N 114.644 114.644 117.053 -2.409 RESID 70 (D): HA 4.519 4.519 4.241 0.278 RESID 70 (D): C 178.685 178.685 177.898 0.787 RESID 70 (D): CA 56.000 56.000 56.676 -0.676 RESID 70 (D): CB 39.810 39.810 41.008 -1.198 RESID 71 (Q): N 120.100 120.100 116.888 3.212 RESID 71 (Q): HA 4.190 4.190 4.221 -0.031 RESID 71 (Q): C 178.870 178.870 178.047 0.823 RESID 71 (Q): CA 57.617 57.617 57.530 0.087 RESID 71 (Q): CB 28.820 28.820 29.682 -0.862 RESID 71 (Q): H 7.980 7.980 7.850 0.130 RESID 72 (L): N 117.535 117.535 119.280 -1.745 RESID 72 (L): HA 3.797 3.797 3.956 -0.159 RESID 72 (L): C 178.308 178.308 178.168 0.140 RESID 72 (L): CA 57.340 57.340 57.270 0.070 RESID 72 (L): CB 41.700 41.700 41.553 0.147 RESID 72 (L): H 7.435 7.435 8.108 -0.673 RESID 73 (D): N 115.534 115.534 117.005 -1.471 RESID 73 (D): HA 4.150 4.150 4.370 -0.220 RESID 73 (D): C 177.553 177.553 176.818 0.735 RESID 73 (D): CA 57.350 57.350 56.309 1.041 RESID 73 (D): CB 40.040 40.040 41.582 -1.542 RESID 74 (D): N 117.300 117.300 120.017 -2.717 RESID 74 (D): HA 4.706 4.706 4.546 0.160 RESID 74 (D): C 176.424 176.424 177.271 -0.847 RESID 74 (D): CA 54.170 54.170 55.344 -1.174 RESID 74 (D): CB 41.820 41.820 41.504 0.316 RESID 75 (L): N 118.500 118.500 120.703 -2.203 RESID 75 (L): HA 4.295 4.295 4.093 0.202 RESID 75 (L): C 176.800 176.800 176.395 0.405 RESID 75 (L): CA 54.400 54.400 55.514 -1.114 RESID 75 (L): CB 43.280 43.280 41.844 1.436 RESID 75 (L): H 6.966 6.966 7.997 -1.031 RESID 76 (N): N 123.040 123.040 119.942 3.098 RESID 76 (N): HA 4.862 4.862 4.735 0.127 RESID 76 (N): C 174.927 174.927 174.153 0.774 RESID 76 (N): CA 51.881 51.881 53.442 -1.561 RESID 76 (N): CB 37.510 37.510 39.492 -1.982 RESID 76 (N): H 9.882 9.882 9.034 0.848 RESID 77 (L): N 123.614 123.614 123.790 -0.176 RESID 77 (L): HA 4.370 4.370 4.618 -0.248 RESID 77 (L): C 175.110 175.110 176.205 -1.095 RESID 77 (L): CA 52.200 52.200 53.236 -1.036 RESID 77 (L): CB 42.786 42.786 42.932 -0.146 RESID 77 (L): H 8.700 8.700 8.701 -0.002 RESID 78 (E): N 120.822 120.822 121.272 -0.450 RESID 78 (E): HA 3.900 3.900 4.064 -0.165 RESID 78 (E): C 178.670 178.670 177.729 0.941 RESID 78 (E): CA 58.700 58.700 58.086 0.614 RESID 78 (E): CB 29.467 29.467 29.383 0.084 RESID 79 (G): N 113.160 113.160 113.578 -0.418 RESID 79 (G): C 174.523 174.523 173.879 0.644 RESID 79 (G): CA 45.420 45.420 45.629 -0.209 RESID 79 (G): H 8.450 8.450 8.760 -0.310 RESID 80 (K): N 120.283 120.283 120.132 0.151 RESID 80 (K): HA 4.358 4.358 4.329 0.029 RESID 80 (K): C 175.304 175.304 176.119 -0.815 RESID 80 (K): CA 56.890 56.890 56.261 0.629 RESID 80 (K): CB 33.120 33.120 33.518 -0.398 RESID 81 (I): N 122.288 122.288 122.471 -0.183 RESID 81 (I): HA 4.806 4.806 4.329 0.477 RESID 81 (I): C 174.750 174.750 175.241 -0.491 RESID 81 (I): CA 59.820 59.820 61.658 -1.838 RESID 81 (I): CB 38.850 38.850 37.946 0.904 RESID 81 (I): H 7.405 7.405 8.573 -1.168 RESID 82 (V): N 127.793 127.793 126.957 0.836 RESID 82 (V): HA 5.280 5.280 5.349 -0.069 RESID 82 (V): C 172.680 172.680 174.181 -1.501 RESID 82 (V): CA 60.100 60.100 60.292 -0.192 RESID 82 (V): CB 35.280 35.280 36.080 -0.800 RESID 82 (V): H 8.800 8.800 9.002 -0.202 RESID 83 (A): N 130.911 130.911 127.403 3.508 RESID 83 (A): HA 5.389 5.389 5.181 0.208 RESID 83 (A): C 175.870 175.870 175.624 0.246 RESID 83 (A): CA 50.000 50.000 49.825 0.175 RESID 83 (A): CB 23.722 23.722 22.829 0.893 RESID 83 (A): H 9.252 9.252 8.782 0.470 RESID 84 (L): N 124.269 124.269 121.358 2.911 RESID 84 (L): HA 5.508 5.508 5.254 0.254 RESID 84 (L): C 175.490 175.490 175.374 0.116 RESID 84 (L): CA 53.670 53.670 54.604 -0.934 RESID 84 (L): CB 45.000 45.000 45.807 -0.807 RESID 84 (L): H 10.378 10.378 9.032 1.346 RESID 85 (Y): N 115.826 115.826 121.417 -5.591 RESID 85 (Y): HA 4.950 4.950 4.608 0.342 RESID 85 (Y): C 172.661 172.661 174.649 -1.988 RESID 85 (Y): CA 55.853 55.853 56.739 -0.886 RESID 85 (Y): CB 43.200 43.200 42.858 0.342 RESID 85 (Y): H 9.200 9.200 9.153 0.047 RESID 86 (G): N 106.802 106.802 108.137 -1.335 RESID 86 (G): C 170.348 170.348 171.672 -1.324 RESID 86 (G): CA 44.687 44.687 44.697 -0.009 RESID 86 (G): H 8.752 8.752 7.748 1.004 RESID 87 (L): N 120.860 120.860 115.085 5.775 RESID 87 (L): HA 5.476 5.476 5.135 0.341 RESID 87 (L): C 177.720 177.720 175.753 1.967 RESID 87 (L): CA 52.630 52.630 52.306 0.324 RESID 87 (L): CB 45.900 45.900 44.369 1.531 RESID 87 (L): H 6.320 6.320 7.882 -1.562 RESID 88 (G): N 109.910 109.910 106.226 3.684 RESID 88 (G): C 171.386 171.386 171.595 -0.209 RESID 88 (G): CA 45.710 45.710 45.361 0.349 RESID 88 (G): H 8.320 8.320 8.328 -0.008 RESID 89 (D): N 121.580 121.580 124.315 -2.735 RESID 89 (D): HA 5.190 5.190 4.589 0.601 RESID 89 (D): C 176.608 176.608 176.407 0.201 RESID 89 (D): CA 52.200 52.200 52.637 -0.437 RESID 89 (D): CB 41.900 41.900 42.050 -0.150 RESID 90 (Q): N 123.900 123.900 125.692 -1.792 RESID 90 (Q): HA 3.645 3.645 3.932 -0.287 RESID 90 (Q): C 173.523 173.523 177.014 -3.491 RESID 90 (Q): CA 58.706 58.706 57.888 0.818 RESID 90 (Q): CB 28.800 28.800 28.866 -0.066 RESID 90 (Q): H 8.726 8.726 8.409 0.317 RESID 91 (L): N 117.080 117.080 119.186 -2.106 RESID 91 (L): HA 4.470 4.470 4.107 0.363 RESID 91 (L): C 179.840 179.840 178.505 1.335 RESID 91 (L): CA 55.800 55.800 55.921 -0.121 RESID 91 (L): CB 41.640 41.640 42.143 -0.503 RESID 91 (L): H 7.092 7.092 8.361 -1.269 RESID 92 (G): N 110.460 110.460 105.155 5.305 RESID 92 (G): C 174.824 174.824 175.054 -0.230 RESID 92 (G): CA 46.390 46.390 46.847 -0.457 RESID 92 (G): H 9.243 9.243 8.559 0.684 RESID 93 (Y): N 118.140 118.140 117.065 1.075 RESID 93 (Y): HA 5.173 5.173 4.449 0.724 RESID 93 (Y): C 177.805 177.805 177.457 0.348 RESID 93 (Y): CA 57.430 57.430 57.319 0.111 RESID 93 (Y): CB 39.300 39.300 39.021 0.279 RESID 93 (Y): H 7.252 7.252 7.166 0.086 RESID 94 (G): N 112.455 112.455 109.156 3.299 RESID 94 (G): C 177.740 177.740 176.131 1.609 RESID 94 (G): CA 49.880 49.880 46.670 3.210 RESID 94 (G): H 8.154 8.154 7.811 0.343 RESID 95 (E): N 123.040 123.040 121.627 1.413 RESID 95 (E): HA 4.000 4.000 4.024 -0.024 RESID 95 (E): C 175.145 175.145 177.296 -2.151 RESID 95 (E): CA 57.950 57.950 58.808 -0.858 RESID 95 (E): CB 27.400 27.400 29.568 -2.168 RESID 96 (W): N 118.000 118.000 115.849 2.151 RESID 96 (W): HA 5.213 5.213 4.989 0.224 RESID 96 (W): C 176.616 176.616 176.235 0.381 RESID 96 (W): CA 57.120 57.120 55.225 1.895 RESID 96 (W): CB 29.970 29.970 27.710 2.260 RESID 96 (W): H 7.785 7.785 7.747 0.038 RESID 97 (F): N 123.268 123.268 122.854 0.414 RESID 97 (F): HA 4.660 4.660 4.178 0.482 RESID 97 (F): CA 58.742 58.742 60.653 -1.911 RESID 97 (F): CB 40.835 40.835 39.276 1.559 RESID 97 (F): H 7.054 7.054 7.842 -0.788 RESID 98 (L): HA 3.440 3.440 3.546 -0.106 RESID 98 (L): C 176.613 176.613 177.142 -0.529 RESID 98 (L): CA 56.000 56.000 55.141 0.859 RESID 98 (L): CB 38.600 38.600 39.144 -0.544 RESID 98 (L): H 8.584 8.584 8.274 0.310 RESID 99 (D): N 123.268 123.268 120.647 2.621 RESID 99 (D): HA 3.965 3.965 4.360 -0.395 RESID 99 (D): C 178.876 178.876 177.251 1.625 RESID 99 (D): CA 59.260 59.260 57.593 1.667 RESID 99 (D): CB 40.350 40.350 41.171 -0.821 RESID 100 (A): N 119.124 119.124 120.149 -1.025 RESID 100 (A): HA 3.822 3.822 4.259 -0.437 RESID 100 (A): C 178.490 178.490 179.190 -0.700 RESID 100 (A): CA 55.100 55.100 53.717 1.383 RESID 100 (A): CB 19.700 19.700 18.355 1.345 RESID 100 (A): H 8.400 8.400 7.628 0.772 RESID 101 (L): N 118.687 118.687 120.942 -2.255 RESID 101 (L): HA 3.674 3.674 4.066 -0.392 RESID 101 (L): C 179.050 179.050 178.581 0.469 RESID 101 (L): CA 57.800 57.800 57.352 0.448 RESID 101 (L): CB 42.650 42.650 41.775 0.875 RESID 101 (L): H 6.518 6.518 7.761 -1.243 RESID 102 (G): N 104.410 104.410 105.871 -1.461 RESID 102 (G): C 176.056 176.056 175.832 0.224 RESID 102 (G): CA 47.750 47.750 47.231 0.519 RESID 102 (G): H 7.712 7.712 7.821 -0.109 RESID 103 (M): N 120.550 120.550 120.075 0.475 RESID 103 (M): HA 4.256 4.256 4.533 -0.277 RESID 103 (M): C 179.650 179.650 178.308 1.342 RESID 103 (M): CA 59.450 59.450 58.928 0.522 RESID 103 (M): CB 32.300 32.300 32.772 -0.472 RESID 103 (M): H 8.485 8.485 7.568 0.917 RESID 104 (L): N 123.480 123.480 121.082 2.398 RESID 104 (L): HA 4.061 4.061 4.499 -0.438 RESID 104 (L): C 177.750 177.750 178.797 -1.047 RESID 104 (L): CA 58.100 58.100 57.639 0.461 RESID 104 (L): CB 41.450 41.450 41.349 0.101 RESID 104 (L): H 8.392 8.392 7.881 0.511 RESID 105 (H): N 119.570 119.570 119.884 -0.314 RESID 105 (H): HA 3.852 3.852 4.265 -0.413 RESID 105 (H): C 177.550 177.550 177.018 0.532 RESID 105 (H): CA 61.000 61.000 60.605 0.395 RESID 105 (H): CB 28.820 28.820 29.973 -1.153 RESID 105 (H): H 8.247 8.247 8.217 0.030 RESID 106 (D): N 119.780 119.780 118.480 1.300 RESID 106 (D): HA 4.333 4.333 4.386 -0.053 RESID 106 (D): C 179.410 179.410 178.429 0.981 RESID 106 (D): CA 57.800 57.800 57.461 0.339 RESID 106 (D): CB 40.600 40.600 41.138 -0.538 RESID 107 (K): N 121.660 121.660 117.519 4.141 RESID 107 (K): HA 4.100 4.100 4.093 0.007 RESID 107 (K): C 178.316 178.316 177.988 0.328 RESID 107 (K): CA 58.750 58.750 58.685 0.065 RESID 107 (K): CB 31.850 31.850 32.285 -0.435 RESID 108 (L): N 116.050 116.050 117.385 -1.335 RESID 108 (L): HA 4.010 4.010 4.438 -0.428 RESID 108 (L): C 179.050 179.050 178.765 0.285 RESID 108 (L): CA 56.240 56.240 55.884 0.356 RESID 108 (L): CB 41.800 41.800 42.511 -0.711 RESID 108 (L): H 8.072 8.072 7.683 0.389 RESID 109 (S): N 116.280 116.280 115.912 0.368 RESID 109 (S): HA 4.300 4.300 4.312 -0.012 RESID 109 (S): C 175.848 175.848 175.722 0.126 RESID 109 (S): CA 62.410 62.410 61.586 0.824 RESID 109 (S): CB 62.850 62.850 63.245 -0.395 RESID 109 (S): H 8.366 8.366 7.870 0.496 RESID 110 (T): N 110.416 110.416 109.570 0.846 RESID 110 (T): HA 4.614 4.614 4.349 0.265 RESID 110 (T): C 175.675 175.675 175.520 0.155 RESID 110 (T): CA 62.030 62.030 63.234 -1.204 RESID 110 (T): CB 68.810 68.810 68.919 -0.109 RESID 110 (T): H 7.185 7.185 7.921 -0.736 RESID 111 (K): N 120.090 120.090 120.881 -0.791 RESID 111 (K): HA 4.513 4.513 4.418 0.095 RESID 111 (K): C 176.814 176.814 176.584 0.230 RESID 111 (K): CA 55.730 55.730 55.772 -0.042 RESID 111 (K): CB 30.930 30.930 32.478 -1.548 RESID 112 (G): N 107.540 107.540 107.806 -0.266 RESID 112 (G): C 176.223 176.223 174.416 1.807 RESID 112 (G): CA 46.926 46.926 45.364 1.562 RESID 112 (G): H 8.315 8.315 7.610 0.705 RESID 113 (V): N 113.536 113.536 116.144 -2.608 RESID 113 (V): HA 4.494 4.494 4.156 0.338 RESID 113 (V): C 174.560 174.560 174.890 -0.330 RESID 113 (V): CA 59.550 59.550 61.489 -1.938 RESID 113 (V): CB 32.800 32.800 32.233 0.567 RESID 113 (V): H 6.835 6.835 7.061 -0.226 RESID 114 (K): N 122.920 122.920 121.022 1.898 RESID 114 (K): HA 4.494 4.494 4.390 0.104 RESID 114 (K): C 174.925 174.925 174.785 0.140 RESID 114 (K): CA 54.280 54.280 54.218 0.062 RESID 114 (K): CB 33.630 33.630 34.651 -1.021 RESID 115 (F): N 123.140 123.140 123.025 0.115 RESID 115 (F): HA 5.700 5.700 5.553 0.147 RESID 115 (F): C 177.580 177.580 175.912 1.668 RESID 115 (F): CA 58.677 58.677 56.431 2.245 RESID 115 (F): CB 41.120 41.120 40.811 0.309 RESID 115 (F): H 8.506 8.506 8.451 0.055 RESID 116 (V): N 115.737 115.737 115.378 0.359 RESID 116 (V): HA 4.478 4.478 4.668 -0.190 RESID 116 (V): C 175.300 175.300 175.850 -0.550 RESID 116 (V): CA 58.877 58.877 59.421 -0.544 RESID 116 (V): CB 34.120 34.120 34.798 -0.678 RESID 116 (V): H 8.860 8.860 8.343 0.517 RESID 117 (G): N 108.137 108.137 110.471 -2.334 RESID 117 (G): C 176.110 176.110 174.235 1.875 RESID 117 (G): CA 47.500 47.500 45.081 2.419 RESID 117 (G): H 9.838 9.838 8.820 1.018 RESID 118 (Y): N 120.380 120.380 120.001 0.379 RESID 118 (Y): HA 4.970 4.970 4.470 0.500 RESID 118 (Y): C 177.630 177.630 175.138 2.492 RESID 118 (Y): CA 55.800 55.800 59.322 -3.522 RESID 118 (Y): CB 35.970 35.970 37.478 -1.508 RESID 118 (Y): H 8.652 8.652 8.334 0.318 RESID 119 (W): N 126.040 126.040 119.530 6.510 RESID 119 (W): HA 6.021 6.021 5.126 0.895 RESID 119 (W): C 173.000 173.000 173.914 -0.914 RESID 119 (W): CA 53.820 53.820 55.671 -1.851 RESID 119 (W): CB 36.050 36.050 33.208 2.842 RESID 119 (W): H 8.070 8.070 8.661 -0.591 RESID 120 (P): HA 4.784 4.784 4.443 0.341 RESID 120 (P): C 176.870 176.870 176.944 -0.074 RESID 120 (P): CA 63.780 63.780 63.740 0.040 RESID 120 (P): CB 31.990 31.990 31.935 0.055 RESID 121 (T): N 109.310 109.310 115.887 -6.577 RESID 121 (T): HA 4.073 4.073 3.644 0.429 RESID 121 (T): C 176.324 176.324 175.125 1.199 RESID 121 (T): CA 61.250 61.250 63.819 -2.569 RESID 121 (T): CB 69.730 69.730 68.818 0.912 RESID 121 (T): H 7.370 7.370 8.257 -0.887 RESID 122 (E): N 123.937 123.937 121.219 2.718 RESID 122 (E): HA 4.224 4.224 4.008 0.216 RESID 122 (E): C 177.737 177.737 177.819 -0.082 RESID 122 (E): CA 58.200 58.200 57.755 0.445 RESID 122 (E): CB 29.800 29.800 29.499 0.301 RESID 123 (G): N 114.563 114.563 111.428 3.135 RESID 123 (G): C 173.783 173.783 173.520 0.263 RESID 123 (G): CA 45.380 45.380 45.219 0.161 RESID 123 (G): H 9.144 9.144 8.871 0.273 RESID 124 (Y): N 118.800 118.800 121.034 -2.234 RESID 124 (Y): HA 5.218 5.218 4.526 0.692 RESID 124 (Y): C 175.673 175.673 175.184 0.489 RESID 124 (Y): CA 56.950 56.950 57.615 -0.665 RESID 124 (Y): CB 41.100 41.100 40.323 0.777 RESID 124 (Y): H 7.895 7.895 7.907 -0.012 RESID 125 (E): N 124.790 124.790 122.320 2.470 RESID 125 (E): HA 4.685 4.685 4.687 -0.002 RESID 125 (E): C 172.877 172.877 174.863 -1.986 RESID 125 (E): CA 55.700 55.700 55.431 0.269 RESID 125 (E): CB 31.340 31.340 31.085 0.255 RESID 126 (F): N 118.670 118.670 117.860 0.810 RESID 126 (F): HA 4.841 4.841 5.389 -0.548 RESID 126 (F): C 173.800 173.800 174.287 -0.487 RESID 126 (F): CA 56.950 56.950 57.032 -0.082 RESID 126 (F): CB 40.300 40.300 40.486 -0.186 RESID 126 (F): H 7.645 7.645 7.879 -0.234 RESID 127 (T): N 107.038 107.038 114.944 -7.906 RESID 127 (T): HA 4.370 4.370 4.307 0.063 RESID 127 (T): C 175.100 175.100 174.891 0.209 RESID 127 (T): CA 61.080 61.080 62.642 -1.562 RESID 127 (T): CB 70.500 70.500 69.995 0.505 RESID 127 (T): H 7.306 7.306 8.450 -1.144 RESID 128 (S): N 118.150 118.150 120.453 -2.303 RESID 128 (S): HA 4.650 4.650 4.668 -0.018 RESID 128 (S): C 175.760 175.760 174.996 0.764 RESID 128 (S): CA 55.813 55.813 56.812 -1.000 RESID 128 (S): CB 65.300 65.300 64.248 1.052 RESID 128 (S): H 7.354 7.354 8.281 -0.927 RESID 129 (P): HA 4.764 4.764 4.688 0.076 RESID 129 (P): C 178.860 178.860 177.750 1.110 RESID 129 (P): CA 62.728 62.728 64.358 -1.630 RESID 129 (P): CB 32.400 32.400 32.430 -0.030 RESID 130 (K): N 122.158 122.158 120.218 1.940 RESID 130 (K): HA 4.210 4.210 4.176 0.034 RESID 130 (K): C 176.890 176.890 176.270 0.620 RESID 130 (K): CA 61.375 61.375 60.920 0.455 RESID 130 (K): CB 30.350 30.350 30.739 -0.389 RESID 131 (P): HA 4.533 4.533 4.492 0.041 RESID 131 (P): C 173.810 173.810 175.301 -1.491 RESID 131 (P): CA 64.510 64.510 63.035 1.475 RESID 131 (P): CB 31.745 31.745 31.070 0.675 RESID 132 (V): N 114.480 114.480 112.731 1.749 RESID 132 (V): HA 5.158 5.158 5.176 -0.018 RESID 132 (V): C 175.137 175.137 174.204 0.933 RESID 132 (V): CA 59.800 59.800 59.387 0.413 RESID 132 (V): CB 34.780 34.780 35.861 -1.081 RESID 132 (V): H 6.716 6.716 7.531 -0.815 RESID 133 (I): N 120.670 120.670 113.520 7.150 RESID 133 (I): HA 4.392 4.392 4.564 -0.172 RESID 133 (I): C 175.485 175.485 174.923 0.562 RESID 133 (I): CA 60.000 60.000 59.223 0.777 RESID 133 (I): CB 42.020 42.020 41.241 0.779 RESID 133 (I): H 8.740 8.740 8.188 0.552 RESID 134 (A): N 122.454 122.454 124.167 -1.713 RESID 134 (A): HA 3.953 3.953 3.946 0.007 RESID 134 (A): C 178.387 178.387 176.716 1.671 RESID 134 (A): CA 53.050 53.050 53.442 -0.392 RESID 134 (A): CB 16.982 16.982 16.893 0.089 RESID 134 (A): H 8.490 8.490 8.553 -0.063 RESID 135 (D): N 117.310 117.310 116.498 0.812 RESID 135 (D): HA 4.244 4.244 4.266 -0.022 RESID 135 (D): C 176.390 176.390 176.817 -0.427 RESID 135 (D): CA 55.120 55.120 54.463 0.657 RESID 135 (D): CB 39.865 39.865 40.153 -0.288 RESID 136 (G): N 104.336 104.336 104.100 0.236 RESID 136 (G): C 174.940 174.940 175.115 -0.175 RESID 136 (G): CA 45.150 45.150 45.186 -0.036 RESID 136 (G): H 7.592 7.592 7.843 -0.251 RESID 137 (Q): N 118.675 118.675 118.845 -0.170 RESID 137 (Q): HA 4.062 4.062 4.581 -0.519 RESID 137 (Q): C 176.420 176.420 175.090 1.330 RESID 137 (Q): CA 57.760 57.760 56.934 0.826 RESID 137 (Q): CB 30.400 30.400 30.646 -0.246 RESID 137 (Q): H 7.843 7.843 8.107 -0.264 RESID 138 (L): N 118.160 118.160 118.991 -0.831 RESID 138 (L): HA 4.961 4.961 4.917 0.044 RESID 138 (L): C 175.700 175.700 174.907 0.793 RESID 138 (L): CA 53.705 53.705 53.092 0.613 RESID 138 (L): CB 46.480 46.480 45.448 1.032 RESID 138 (L): H 7.356 7.356 7.290 0.066 RESID 139 (F): N 119.060 119.060 121.190 -2.130 RESID 139 (F): HA 5.344 5.344 4.748 0.596 RESID 139 (F): C 178.850 178.850 177.767 1.083 RESID 139 (F): CA 56.670 56.670 57.697 -1.027 RESID 139 (F): CB 43.652 43.652 39.198 4.454 RESID 139 (F): H 10.026 10.026 9.070 0.956 RESID 140 (V): N 109.905 109.905 116.789 -6.884 RESID 140 (V): HA 3.500 3.500 3.326 0.174 RESID 140 (V): C 172.860 172.860 175.334 -2.474 RESID 140 (V): CA 61.812 61.812 62.755 -0.943 RESID 140 (V): CB 30.250 30.250 30.808 -0.558 RESID 140 (V): H 7.550 7.550 8.414 -0.864 RESID 141 (G): N 106.600 106.600 108.104 -1.504 RESID 141 (G): C 171.350 171.350 172.853 -1.503 RESID 141 (G): CA 45.460 45.460 44.462 0.998 RESID 141 (G): H 7.052 7.052 7.267 -0.215 RESID 142 (L): N 117.820 117.820 120.066 -2.246 RESID 142 (L): HA 4.962 4.962 3.692 1.270 RESID 142 (L): CA 55.600 55.600 53.103 2.497 RESID 142 (L): CB 37.930 37.930 43.537 -5.607 RESID 142 (L): H 7.643 7.643 7.930 -0.287 RESID 143 (A): HA 4.220 4.220 3.778 0.442 RESID 143 (A): C 175.505 175.505 175.663 -0.158 RESID 143 (A): CA 49.600 49.600 50.843 -1.243 RESID 143 (A): CB 23.330 23.330 18.695 4.635 RESID 144 (L): N 124.960 124.960 122.563 2.397 RESID 144 (L): HA 4.780 4.780 4.408 0.372 RESID 144 (L): C 174.700 174.700 174.986 -0.286 RESID 144 (L): CA 52.790 52.790 53.836 -1.046 RESID 144 (L): CB 45.300 45.300 45.603 -0.303 RESID 144 (L): H 8.583 8.583 7.834 0.749 RESID 145 (D): N 119.100 119.100 121.990 -2.890 RESID 145 (D): HA 5.422 5.422 5.077 0.345 RESID 145 (D): C 176.180 176.180 176.881 -0.701 RESID 145 (D): CA 53.600 53.600 54.046 -0.446 RESID 145 (D): CB 43.180 43.180 43.445 -0.265 RESID 147 (T): HA 4.093 4.093 4.238 -0.145 RESID 147 (T): C 175.858 175.858 174.201 1.657 RESID 147 (T): CA 66.400 66.400 63.814 2.586 RESID 147 (T): CB 69.400 69.400 70.630 -1.230 RESID 147 (T): H 8.745 8.745 8.281 0.464 RESID 148 (N): N 115.408 115.408 118.609 -3.201 RESID 148 (N): HA 5.010 5.010 4.923 0.087 RESID 148 (N): C 175.750 175.750 175.350 0.400 RESID 148 (N): CA 53.400 53.400 54.152 -0.752 RESID 148 (N): CB 41.900 41.900 40.444 1.456 RESID 148 (N): H 8.975 8.975 8.730 0.245 RESID 149 (Q): N 117.900 117.900 119.109 -1.209 RESID 149 (Q): HA 4.936 4.936 4.642 0.294 RESID 149 (Q): C 178.280 178.280 175.704 2.576 RESID 149 (Q): CA 53.730 53.730 54.595 -0.865 RESID 149 (Q): CB 29.790 29.790 29.465 0.325 RESID 149 (Q): H 7.430 7.430 8.578 -1.148 RESID 150 (Y): N 121.060 121.060 119.748 1.312 RESID 150 (Y): HA 4.671 4.671 3.983 0.688 RESID 150 (Y): C 178.680 178.680 177.656 1.024 RESID 150 (Y): CA 57.930 57.930 62.715 -4.785 RESID 150 (Y): CB 38.860 38.860 37.867 0.994 RESID 150 (Y): H 8.115 8.115 8.253 -0.138 RESID 151 (D): N 121.175 121.175 118.535 2.640 RESID 151 (D): CA 57.000 57.000 57.123 -0.123 RESID 151 (D): CB 42.000 42.000 40.639 1.361 RESID 152 (L): HA 4.590 4.590 4.282 0.308 RESID 152 (L): C 178.300 178.300 178.855 -0.555 RESID 152 (L): CA 54.788 54.788 56.142 -1.353 RESID 152 (L): CB 42.200 42.200 40.758 1.442 RESID 153 (S): N 116.170 116.170 117.558 -1.388 RESID 153 (S): HA 3.911 3.911 4.148 -0.237 RESID 153 (S): CA 63.400 63.400 62.724 0.676 RESID 153 (S): CB 63.200 63.200 62.682 0.518 RESID 153 (S): H 7.378 7.378 8.554 -1.176 RESID 154 (D): N 121.640 121.640 121.789 -0.149 RESID 154 (D): HA 4.240 4.240 4.381 -0.141 RESID 154 (D): CA 59.300 59.300 57.674 1.626 RESID 154 (D): CB 40.000 40.000 41.108 -1.108 RESID 155 (E): HA 4.170 4.170 3.970 0.200 RESID 155 (E): C 179.420 179.420 178.984 0.436 RESID 155 (E): CA 59.200 59.200 59.622 -0.422 RESID 155 (E): CB 29.480 29.480 29.813 -0.333 RESID 156 (R): N 121.230 121.230 119.268 1.962 RESID 156 (R): HA 4.276 4.276 4.260 0.016 RESID 156 (R): C 177.350 177.350 179.316 -1.966 RESID 156 (R): CA 59.950 59.950 59.515 0.435 RESID 156 (R): CB 31.100 31.100 30.083 1.017 RESID 157 (I): N 118.190 118.190 120.067 -1.877 RESID 157 (I): HA 3.430 3.430 3.857 -0.427 RESID 157 (I): C 178.480 178.480 178.058 0.422 RESID 157 (I): CA 66.560 66.560 65.714 0.846 RESID 157 (I): CB 38.480 38.480 37.861 0.619 RESID 157 (I): H 8.705 8.705 8.438 0.267 RESID 158 (Q): N 119.975 119.975 120.569 -0.594 RESID 158 (Q): HA 3.956 3.956 3.975 -0.019 RESID 158 (Q): C 178.730 178.730 178.384 0.346 RESID 158 (Q): CA 60.700 60.700 59.277 1.423 RESID 158 (Q): CB 28.482 28.482 28.397 0.085 RESID 158 (Q): H 8.262 8.262 8.627 -0.365 RESID 159 (S): N 115.466 115.466 115.726 -0.260 RESID 159 (S): HA 4.446 4.446 4.346 0.100 RESID 159 (S): C 177.320 177.320 177.018 0.302 RESID 159 (S): CA 63.500 63.500 61.263 2.237 RESID 159 (S): CB 63.818 63.818 63.386 0.432 RESID 159 (S): H 8.440 8.440 8.550 -0.110 RESID 160 (W): N 126.784 126.784 124.812 1.972 RESID 160 (W): HA 4.454 4.454 4.472 -0.018 RESID 160 (W): C 177.934 177.934 177.902 0.032 RESID 160 (W): CA 62.745 62.745 62.343 0.402 RESID 160 (W): CB 29.350 29.350 29.534 -0.184 RESID 160 (W): H 9.243 9.243 8.189 1.054 RESID 161 (C): N 116.395 116.395 120.048 -3.653 RESID 161 (C): HA 3.886 3.886 4.125 -0.239 RESID 161 (C): C 176.245 176.245 177.382 -1.137 RESID 161 (C): CA 65.300 65.300 64.295 1.005 RESID 161 (C): CB 27.723 27.723 27.460 0.263 RESID 161 (C): H 8.845 8.845 9.111 -0.266 RESID 162 (E): N 118.030 118.030 119.144 -1.114 RESID 162 (E): HA 3.920 3.920 3.901 0.019 RESID 162 (E): C 178.700 178.700 178.824 -0.124 RESID 162 (E): CA 59.800 59.800 59.526 0.274 RESID 162 (E): CB 29.500 29.500 29.325 0.176 RESID 163 (Q): N 120.650 120.650 119.605 1.045 RESID 163 (Q): HA 4.173 4.173 4.045 0.128 RESID 163 (Q): C 179.700 179.700 178.516 1.184 RESID 163 (Q): CA 59.688 59.688 58.958 0.730 RESID 163 (Q): CB 28.900 28.900 28.743 0.157 RESID 163 (Q): H 8.148 8.148 7.849 0.299 RESID 164 (I): N 114.836 114.836 116.898 -2.062 RESID 164 (I): HA 4.060 4.060 3.653 0.407 RESID 164 (I): C 178.676 178.676 177.755 0.921 RESID 164 (I): CA 66.160 66.160 64.409 1.751 RESID 164 (I): CB 37.630 37.630 37.503 0.127 RESID 164 (I): H 8.958 8.958 8.354 0.604 RESID 165 (L): N 123.700 123.700 120.149 3.551 RESID 165 (L): HA 4.100 4.100 4.164 -0.064 RESID 165 (L): C 180.548 180.548 178.309 2.239 RESID 165 (L): CA 58.150 58.150 57.923 0.227 RESID 165 (L): CB 41.130 41.130 41.464 -0.334 RESID 165 (L): H 7.830 7.830 7.818 0.012 RESID 166 (N): N 120.160 120.160 118.364 1.796 RESID 166 (N): HA 4.570 4.570 4.336 0.234 RESID 166 (N): C 175.690 175.690 177.242 -1.552 RESID 166 (N): CA 55.946 55.946 56.486 -0.540 RESID 166 (N): CB 38.480 38.480 38.455 0.025 RESID 166 (N): H 7.706 7.706 7.878 -0.172 RESID 167 (E): N 121.286 121.286 121.431 -0.145 RESID 167 (E): HA 4.104 4.104 4.217 -0.113 RESID 167 (E): C 180.520 180.520 179.026 1.494 RESID 167 (E): CA 59.920 59.920 59.037 0.883 RESID 167 (E): CB 30.925 30.925 29.756 1.169 RESID 168 (M): N 118.622 118.622 115.982 2.640 RESID 168 (M): HA 3.996 3.996 4.362 -0.366 RESID 168 (M): C 176.856 176.856 177.684 -0.828 RESID 168 (M): CA 59.500 59.500 58.694 0.806 RESID 168 (M): CB 33.700 33.700 32.686 1.014 RESID 168 (M): H 8.723 8.723 8.364 0.359 RESID 169 (A): N 121.760 121.760 122.985 -1.225 RESID 169 (A): HA 4.156 4.156 4.215 -0.059 RESID 169 (A): C 179.790 179.790 179.667 0.123 RESID 169 (A): CA 54.800 54.800 54.578 0.222 RESID 169 (A): CB 18.220 18.220 18.666 -0.446 RESID 169 (A): H 7.494 7.494 7.367 0.127 RESID 170 (E): N 116.970 116.970 118.479 -1.509 RESID 170 (E): HA 4.091 4.091 4.031 0.060 RESID 170 (E): C 177.745 177.745 178.529 -0.784 RESID 170 (E): CA 58.000 58.000 58.844 -0.844 RESID 170 (E): CB 29.730 29.730 29.601 0.129 RESID 171 (H): N 118.150 118.150 116.738 1.412 RESID 171 (H): HA 4.470 4.470 4.342 0.128 RESID 171 (H): C 175.848 175.848 176.092 -0.244 RESID 171 (H): CA 57.600 57.600 58.127 -0.527 RESID 171 (H): CB 30.800 30.800 29.993 0.807 RESID 171 (H): H 7.717 7.717 7.876 -0.159 RESID 172 (Y): N 119.483 119.483 118.384 1.099 RESID 172 (Y): HA 4.591 4.591 4.344 0.247 RESID 172 (Y): C 174.590 174.590 175.518 -0.928 RESID 172 (Y): CA 57.813 57.813 59.453 -1.639 RESID 172 (Y): CB 38.900 38.900 39.654 -0.754 RESID 172 (Y): H 7.778 7.778 7.774 0.004 N HA C CA CB H RESID 3 (M): -0.055 0.487 -1.198 0.367 -1.177 -0.042 RESID 4 (G): 5.956 ----- -1.509 -0.515 ----- 0.276 RESID 5 (L): 5.856 1.026 1.071 -0.213 0.946 0.737 RESID 6 (F): 1.054 0.024 0.902 0.585 -0.815 0.092 RESID 7 (Y): 1.290 0.287 -3.606 -1.161 0.810 0.304 RESID 8 (G): -1.751 ----- -2.170 -1.532 ----- -2.157 RESID 9 (S): 1.492 ----- -1.466 -0.360 ----- 2.009 RESID 17 (A): ----- -0.292 -1.485 -0.213 -0.032 0.576 RESID 18 (A): -1.104 0.004 -0.360 -0.308 0.042 -1.272 RESID 19 (E): -1.754 -0.351 -1.035 -0.089 -0.088 ----- RESID 20 (K): -0.194 0.284 -3.727 -2.396 0.462 ----- RESID 21 (I): ----- -0.319 -0.528 0.257 0.133 -0.343 RESID 22 (R): 0.948 -0.491 -1.011 1.080 -0.122 ----- RESID 23 (D): -1.073 -0.101 -0.143 0.269 -0.557 ----- RESID 24 (I): 1.959 -0.125 0.374 -0.084 0.133 0.119 RESID 25 (I): 3.671 -0.255 0.059 2.539 -1.048 0.337 RESID 26 (G): 4.245 ----- 1.183 -0.102 ----- 0.223 RESID 27 (P): ----- -0.070 0.099 0.701 -0.201 ----- RESID 28 (E): -0.197 0.047 -0.023 -0.183 -0.528 ----- RESID 29 (L): 7.248 -0.340 0.668 1.082 0.279 0.357 RESID 30 (V): -1.455 -0.229 -0.804 0.631 -0.596 0.145 RESID 31 (T): 3.058 -0.377 -0.740 0.797 -0.626 -0.825 RESID 32 (L): 1.296 0.137 -0.676 -0.451 1.161 -0.096 RESID 33 (H): -4.668 -0.532 -2.122 0.716 1.838 0.000 RESID 34 (N): 2.613 -0.321 2.376 -0.537 0.503 0.716 RESID 35 (L): 2.207 0.077 -0.708 0.412 1.278 0.149 RESID 36 (K): 2.885 -0.282 -0.397 1.163 0.425 ----- RESID 37 (D): -1.053 0.040 -0.555 0.201 1.021 ----- RESID 38 (D): 0.463 -0.034 -1.028 -1.271 -0.269 ----- RESID 39 (S): -2.343 -0.092 0.550 -1.865 1.369 -0.317 RESID 40 (P): ----- -0.470 -1.649 -1.041 -0.541 ----- RESID 41 (K): 2.566 -0.214 1.018 -0.925 1.073 ----- RESID 42 (L): -2.573 0.113 -0.099 -0.451 0.698 0.047 RESID 43 (M): 2.744 -0.307 0.592 1.728 0.600 0.139 RESID 44 (E): -5.708 -0.289 -1.287 0.884 0.194 ----- RESID 45 (Q): -2.363 0.268 -0.787 -1.305 -0.114 0.107 RESID 46 (Y): 0.037 0.187 -1.227 0.891 3.130 -0.279 RESID 47 (D): -1.546 0.077 -0.147 -0.067 1.199 ----- RESID 48 (V): 1.493 0.136 0.011 -1.362 2.205 0.206 RESID 49 (L): 0.174 0.444 0.063 -1.863 -0.935 0.472 RESID 50 (I): -2.433 1.006 0.878 -1.293 0.403 -0.026 RESID 51 (L): -0.789 1.930 -1.262 -0.379 -0.488 0.314 RESID 52 (G): -2.422 ----- 2.415 0.089 ----- 0.401 RESID 53 (I): 3.826 -0.465 1.306 -2.135 0.636 0.629 RESID 54 (P): ----- 0.267 -3.391 -2.291 0.234 ----- RESID 55 (T): 5.520 0.841 0.344 -2.385 2.767 -0.312 RESID 56 (W): 10.587 ----- ----- -3.709 ----- 0.981 RESID 58 (F): ----- 0.555 2.342 -2.828 2.961 ----- RESID 59 (G): 3.412 ----- ----- 0.361 ----- 0.943 RESID 60 (E): ----- ----- 0.314 ----- ----- ----- RESID 61 (I): -0.069 0.845 ----- 0.345 0.985 0.335 RESID 62 (Q): ----- ----- ----- ----- 0.835 ----- RESID 63 (E): ----- 0.021 -1.015 0.446 0.089 ----- RESID 64 (D): 1.593 0.130 1.332 0.945 0.472 ----- RESID 65 (W): -1.001 -0.264 1.202 -0.260 -0.947 -0.553 RESID 66 (E): -0.254 -0.362 0.023 0.254 -0.510 ----- RESID 67 (A): -2.553 0.036 0.652 -0.179 -0.030 -0.776 RESID 68 (V): -3.264 0.526 0.121 -2.588 -0.069 -0.203 RESID 69 (W): 2.357 0.142 1.536 -1.569 2.097 -0.673 RESID 70 (D): -2.409 0.278 0.787 -0.676 -1.198 ----- RESID 71 (Q): 3.212 -0.031 0.823 0.087 -0.862 0.130 RESID 72 (L): -1.745 -0.159 0.140 0.070 0.147 -0.673 RESID 73 (D): -1.471 -0.220 0.735 1.041 -1.542 ----- RESID 74 (D): -2.717 0.160 -0.847 -1.174 0.316 ----- RESID 75 (L): -2.203 0.202 0.405 -1.114 1.436 -1.031 RESID 76 (N): 3.098 0.127 0.774 -1.561 -1.982 0.848 RESID 77 (L): -0.176 -0.248 -1.095 -1.036 -0.146 -0.002 RESID 78 (E): -0.450 -0.165 0.941 0.614 0.084 ----- RESID 79 (G): -0.418 ----- 0.644 -0.209 ----- -0.310 RESID 80 (K): 0.151 0.029 -0.815 0.629 -0.398 ----- RESID 81 (I): -0.183 0.477 -0.491 -1.838 0.904 -1.168 RESID 82 (V): 0.836 -0.069 -1.501 -0.192 -0.800 -0.202 RESID 83 (A): 3.508 0.208 0.246 0.175 0.893 0.470 RESID 84 (L): 2.911 0.254 0.116 -0.934 -0.807 1.346 RESID 85 (Y): -5.591 0.342 -1.988 -0.886 0.342 0.047 RESID 86 (G): -1.335 ----- -1.324 -0.009 ----- 1.004 RESID 87 (L): 5.775 0.341 1.967 0.324 1.531 -1.562 RESID 88 (G): 3.684 ----- -0.209 0.349 ----- -0.008 RESID 89 (D): -2.735 0.601 0.201 -0.437 -0.150 ----- RESID 90 (Q): -1.792 -0.287 -3.491 0.818 -0.066 0.317 RESID 91 (L): -2.106 0.363 1.335 -0.121 -0.503 -1.269 RESID 92 (G): 5.305 ----- -0.230 -0.457 ----- 0.684 RESID 93 (Y): 1.075 0.724 0.348 0.111 0.279 0.086 RESID 94 (G): 3.299 ----- 1.609 3.210 ----- 0.343 RESID 95 (E): 1.413 -0.024 -2.151 -0.858 -2.168 ----- RESID 96 (W): 2.151 0.224 0.381 1.895 2.260 0.038 RESID 97 (F): 0.414 0.482 ----- -1.911 1.559 -0.788 RESID 98 (L): ----- -0.106 -0.529 0.859 -0.544 0.310 RESID 99 (D): 2.621 -0.395 1.625 1.667 -0.821 ----- RESID 100 (A): -1.025 -0.437 -0.700 1.383 1.345 0.772 RESID 101 (L): -2.255 -0.392 0.469 0.448 0.875 -1.243 RESID 102 (G): -1.461 ----- 0.224 0.519 ----- -0.109 RESID 103 (M): 0.475 -0.277 1.342 0.522 -0.472 0.917 RESID 104 (L): 2.398 -0.438 -1.047 0.461 0.101 0.511 RESID 105 (H): -0.314 -0.413 0.532 0.395 -1.153 0.030 RESID 106 (D): 1.300 -0.053 0.981 0.339 -0.538 ----- RESID 107 (K): 4.141 0.007 0.328 0.065 -0.435 ----- RESID 108 (L): -1.335 -0.428 0.285 0.356 -0.711 0.389 RESID 109 (S): 0.368 -0.012 0.126 0.824 -0.395 0.496 RESID 110 (T): 0.846 0.265 0.155 -1.204 -0.109 -0.736 RESID 111 (K): -0.791 0.095 0.230 -0.042 -1.548 ----- RESID 112 (G): -0.266 ----- 1.807 1.562 ----- 0.705 RESID 113 (V): -2.608 0.338 -0.330 -1.938 0.567 -0.226 RESID 114 (K): 1.898 0.104 0.140 0.062 -1.021 ----- RESID 115 (F): 0.115 0.147 1.668 2.245 0.309 0.055 RESID 116 (V): 0.359 -0.190 -0.550 -0.544 -0.678 0.517 RESID 117 (G): -2.334 ----- 1.875 2.419 ----- 1.018 RESID 118 (Y): 0.379 0.500 2.492 -3.522 -1.508 0.318 RESID 119 (W): 6.510 0.895 -0.914 -1.851 2.842 -0.591 RESID 120 (P): ----- 0.341 -0.074 0.040 0.055 ----- RESID 121 (T): -6.577 0.429 1.199 -2.569 0.912 -0.887 RESID 122 (E): 2.718 0.216 -0.082 0.445 0.301 ----- RESID 123 (G): 3.135 ----- 0.263 0.161 ----- 0.273 RESID 124 (Y): -2.234 0.692 0.489 -0.665 0.777 -0.012 RESID 125 (E): 2.470 -0.002 -1.986 0.269 0.255 ----- RESID 126 (F): 0.810 -0.548 -0.487 -0.082 -0.186 -0.234 RESID 127 (T): -7.906 0.063 0.209 -1.562 0.505 -1.144 RESID 128 (S): -2.303 -0.018 0.764 -1.000 1.052 -0.927 RESID 129 (P): ----- 0.076 1.110 -1.630 -0.030 ----- RESID 130 (K): 1.940 0.034 0.620 0.455 -0.389 ----- RESID 131 (P): ----- 0.041 -1.491 1.475 0.675 ----- RESID 132 (V): 1.749 -0.018 0.933 0.413 -1.081 -0.815 RESID 133 (I): 7.150 -0.172 0.562 0.777 0.779 0.552 RESID 134 (A): -1.713 0.007 1.671 -0.392 0.089 -0.063 RESID 135 (D): 0.812 -0.022 -0.427 0.657 -0.288 ----- RESID 136 (G): 0.236 ----- -0.175 -0.036 ----- -0.251 RESID 137 (Q): -0.170 -0.519 1.330 0.826 -0.246 -0.264 RESID 138 (L): -0.831 0.044 0.793 0.613 1.032 0.066 RESID 139 (F): -2.130 0.596 1.083 -1.027 4.454 0.956 RESID 140 (V): -6.884 0.174 -2.474 -0.943 -0.558 -0.864 RESID 141 (G): -1.504 ----- -1.503 0.998 ----- -0.215 RESID 142 (L): -2.246 1.270 ----- 2.497 -5.607 -0.287 RESID 143 (A): ----- 0.442 -0.158 -1.243 4.635 ----- RESID 144 (L): 2.397 0.372 -0.286 -1.046 -0.303 0.749 RESID 145 (D): -2.890 0.345 -0.701 -0.446 -0.265 ----- RESID 147 (T): ----- -0.145 1.657 2.586 -1.230 0.464 RESID 148 (N): -3.201 0.087 0.400 -0.752 1.456 0.245 RESID 149 (Q): -1.209 0.294 2.576 -0.865 0.325 -1.148 RESID 150 (Y): 1.312 0.688 1.024 -4.785 0.994 -0.138 RESID 151 (D): 2.640 ----- ----- -0.123 1.361 ----- RESID 152 (L): ----- 0.308 -0.555 -1.353 1.442 ----- RESID 153 (S): -1.388 -0.237 ----- 0.676 0.518 -1.176 RESID 154 (D): -0.149 -0.141 ----- 1.626 -1.108 ----- RESID 155 (E): ----- 0.200 0.436 -0.422 -0.333 ----- RESID 156 (R): 1.962 0.016 -1.966 0.435 1.017 ----- RESID 157 (I): -1.877 -0.427 0.422 0.846 0.619 0.267 RESID 158 (Q): -0.594 -0.019 0.346 1.423 0.085 -0.365 RESID 159 (S): -0.260 0.100 0.302 2.237 0.432 -0.110 RESID 160 (W): 1.972 -0.018 0.032 0.402 -0.184 1.054 RESID 161 (C): -3.653 -0.239 -1.137 1.005 0.263 -0.266 RESID 162 (E): -1.114 0.019 -0.124 0.274 0.176 ----- RESID 163 (Q): 1.045 0.128 1.184 0.730 0.157 0.299 RESID 164 (I): -2.062 0.407 0.921 1.751 0.127 0.604 RESID 165 (L): 3.551 -0.064 2.239 0.227 -0.334 0.012 RESID 166 (N): 1.796 0.234 -1.552 -0.540 0.025 -0.172 RESID 167 (E): -0.145 -0.113 1.494 0.883 1.169 ----- RESID 168 (M): 2.640 -0.366 -0.828 0.806 1.014 0.359 RESID 169 (A): -1.225 -0.059 0.123 0.222 -0.446 0.127 RESID 170 (E): -1.509 0.060 -0.784 -0.844 0.129 ----- RESID 171 (H): 1.412 0.128 -0.244 -0.527 0.807 -0.159 RESID 172 (Y): 1.099 0.247 -0.928 -1.639 -0.754 0.004 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 145 Average Difference: -0.350 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 173 Average Difference: -0.061 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 153 Average Difference: -0.001 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 160 Average Difference: 0.116 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 143 Average Difference: -0.209 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 113 Average Difference: -0.015 +/- 0.661 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 118.768 4.198 RESID 2 (N): HA 5.175 5.175 5.211 -0.036 RESID 2 (N): C 175.200 175.200 173.481 1.719 RESID 2 (N): CA 52.920 52.920 52.403 0.517 RESID 2 (N): CB 40.000 40.000 41.252 -1.252 RESID 2 (N): H 9.392 9.392 8.291 1.101 RESID 3 (M): N 120.660 120.660 116.799 3.861 RESID 3 (M): HA 5.565 5.565 5.168 0.397 RESID 3 (M): C 174.200 174.200 175.508 -1.308 RESID 3 (M): CA 54.550 54.550 54.617 -0.067 RESID 3 (M): CB 34.100 34.100 36.715 -2.615 RESID 3 (M): H 8.745 8.745 9.040 -0.295 RESID 4 (G): N 115.792 115.792 109.471 6.321 RESID 4 (G): C 170.444 170.444 171.611 -1.167 RESID 4 (G): CA 42.887 42.887 43.003 -0.116 RESID 4 (G): H 8.989 8.989 8.960 0.029 RESID 5 (L): N 131.175 131.175 126.598 4.577 RESID 5 (L): HA 6.322 6.322 5.301 1.021 RESID 5 (L): C 175.700 175.700 174.512 1.188 RESID 5 (L): CA 53.320 53.320 53.388 -0.068 RESID 5 (L): CB 44.700 44.700 43.841 0.859 RESID 5 (L): H 8.917 8.917 8.547 0.370 RESID 6 (F): N 125.990 125.990 126.014 -0.024 RESID 6 (F): HA 5.738 5.738 5.755 -0.017 RESID 6 (F): C 174.358 174.358 173.494 0.864 RESID 6 (F): CA 55.480 55.480 54.989 0.491 RESID 6 (F): CB 41.050 41.050 41.607 -0.557 RESID 6 (F): H 9.225 9.225 9.121 0.104 RESID 7 (Y): N 118.040 118.040 116.321 1.719 RESID 7 (Y): HA 5.929 5.929 5.434 0.495 RESID 7 (Y): C 171.690 171.690 174.087 -2.397 RESID 7 (Y): CA 55.460 55.460 56.390 -0.930 RESID 7 (Y): CB 40.800 40.800 41.017 -0.217 RESID 7 (Y): H 8.235 8.235 8.110 0.125 RESID 8 (G): N 106.640 106.640 107.220 -0.580 RESID 8 (G): C 171.682 171.682 172.254 -0.572 RESID 8 (G): CA 44.050 44.050 46.153 -2.103 RESID 8 (G): H 6.996 6.996 8.678 -1.682 RESID 9 (S): N 118.164 118.164 115.333 2.831 RESID 9 (S): C 174.560 174.560 174.454 0.106 RESID 9 (S): CA 57.140 57.140 57.893 -0.753 RESID 9 (S): H 9.680 9.680 7.945 1.735 RESID 17 (A): HA 3.630 3.630 3.923 -0.293 RESID 17 (A): C 177.740 177.740 179.233 -1.493 RESID 17 (A): CA 54.900 54.900 54.949 -0.049 RESID 17 (A): CB 17.790 17.790 17.750 0.040 RESID 17 (A): H 8.055 8.055 7.592 0.463 RESID 18 (A): N 120.026 120.026 121.341 -1.315 RESID 18 (A): HA 3.713 3.713 3.937 -0.224 RESID 18 (A): C 179.040 179.040 179.671 -0.631 RESID 18 (A): CA 54.860 54.860 55.007 -0.147 RESID 18 (A): CB 18.200 18.200 18.070 0.131 RESID 18 (A): H 7.015 7.015 8.188 -1.173 RESID 19 (E): N 116.656 116.656 118.452 -1.796 RESID 19 (E): HA 3.580 3.580 3.968 -0.388 RESID 19 (E): C 178.487 178.487 179.260 -0.773 RESID 19 (E): CA 59.670 59.670 59.885 -0.214 RESID 19 (E): CB 29.400 29.400 29.642 -0.242 RESID 20 (K): N 120.100 120.100 119.787 0.313 RESID 20 (K): HA 4.346 4.346 4.086 0.260 RESID 20 (K): C 175.330 175.330 179.161 -3.831 RESID 20 (K): CA 57.100 57.100 59.352 -2.252 RESID 20 (K): CB 33.000 33.000 32.498 0.502 RESID 21 (I): HA 3.465 3.465 3.657 -0.192 RESID 21 (I): C 177.680 177.680 177.908 -0.228 RESID 21 (I): CA 65.640 65.640 65.768 -0.128 RESID 21 (I): CB 38.030 38.030 37.852 0.178 RESID 21 (I): H 8.220 8.220 8.640 -0.420 RESID 22 (R): N 119.433 119.433 119.845 -0.412 RESID 22 (R): HA 3.550 3.550 3.915 -0.365 RESID 22 (R): C 177.268 177.268 178.250 -0.982 RESID 22 (R): CA 59.760 59.760 59.761 -0.001 RESID 22 (R): CB 28.900 28.900 29.931 -1.031 RESID 23 (D): N 118.945 118.945 119.552 -0.607 RESID 23 (D): HA 4.342 4.342 4.455 -0.113 RESID 23 (D): C 178.470 178.470 178.877 -0.407 RESID 23 (D): CA 57.450 57.450 57.251 0.199 RESID 23 (D): CB 40.370 40.370 40.877 -0.506 RESID 24 (I): N 121.200 121.200 119.487 1.713 RESID 24 (I): HA 3.734 3.734 3.784 -0.050 RESID 24 (I): C 178.297 178.297 177.906 0.391 RESID 24 (I): CA 64.500 64.500 64.871 -0.371 RESID 24 (I): CB 38.740 38.740 38.435 0.305 RESID 24 (I): H 8.160 8.160 8.053 0.107 RESID 25 (I): N 121.166 121.166 117.307 3.859 RESID 25 (I): HA 3.643 3.643 3.872 -0.229 RESID 25 (I): C 176.825 176.825 176.698 0.127 RESID 25 (I): CA 65.890 65.890 63.074 2.816 RESID 25 (I): CB 37.750 37.750 38.840 -1.090 RESID 25 (I): H 8.480 8.480 8.009 0.471 RESID 26 (G): N 109.050 109.050 105.111 3.939 RESID 26 (G): C 173.800 173.800 172.573 1.227 RESID 26 (G): CA 44.400 44.400 44.483 -0.083 RESID 26 (G): H 7.945 7.945 7.797 0.148 RESID 27 (P): HA 4.363 4.363 4.480 -0.117 RESID 27 (P): C 177.157 177.157 176.985 0.172 RESID 27 (P): CA 64.530 64.530 63.722 0.808 RESID 27 (P): CB 32.000 32.000 32.128 -0.128 RESID 28 (E): N 116.510 116.510 116.861 -0.351 RESID 28 (E): HA 4.260 4.260 4.241 0.019 RESID 28 (E): C 177.000 177.000 176.948 0.052 RESID 28 (E): CA 57.680 57.680 57.681 -0.001 RESID 28 (E): CB 28.620 28.620 29.196 -0.576 RESID 29 (L): N 120.334 120.334 112.219 8.115 RESID 29 (L): HA 4.650 4.650 4.744 -0.094 RESID 29 (L): C 175.676 175.676 175.153 0.523 RESID 29 (L): CA 55.924 55.924 55.010 0.914 RESID 29 (L): CB 44.880 44.880 44.252 0.628 RESID 29 (L): H 7.924 7.924 7.571 0.353 RESID 30 (V): N 118.900 118.900 120.725 -1.825 RESID 30 (V): HA 4.639 4.639 4.910 -0.271 RESID 30 (V): C 174.368 174.368 175.986 -1.618 RESID 30 (V): CA 61.110 61.110 60.736 0.374 RESID 30 (V): CB 34.500 34.500 33.780 0.720 RESID 30 (V): H 7.486 7.486 7.617 -0.131 RESID 31 (T): N 124.000 124.000 120.040 3.960 RESID 31 (T): HA 4.331 4.331 4.735 -0.404 RESID 31 (T): C 172.670 172.670 173.083 -0.413 RESID 31 (T): CA 61.784 61.784 61.169 0.615 RESID 31 (T): CB 70.483 70.483 71.108 -0.625 RESID 31 (T): H 7.947 7.947 8.351 -0.404 RESID 32 (L): N 127.408 127.408 125.558 1.850 RESID 32 (L): HA 4.637 4.637 4.612 0.025 RESID 32 (L): C 176.425 176.425 177.061 -0.636 RESID 32 (L): CA 54.760 54.760 54.990 -0.230 RESID 32 (L): CB 43.809 43.809 43.108 0.701 RESID 32 (L): H 8.614 8.614 8.644 -0.030 RESID 33 (H): N 120.230 120.230 123.427 -3.197 RESID 33 (H): HA 4.420 4.420 4.933 -0.513 RESID 33 (H): C 171.914 171.914 173.818 -1.904 RESID 33 (H): CA 55.300 55.300 54.919 0.381 RESID 33 (H): CB 32.050 32.050 30.573 1.477 RESID 33 (H): H 9.130 9.130 9.004 0.126 RESID 34 (N): N 123.987 123.987 121.987 2.000 RESID 34 (N): HA 3.600 3.600 4.064 -0.464 RESID 34 (N): C 177.930 177.930 175.767 2.163 RESID 34 (N): CA 51.730 51.730 52.240 -0.510 RESID 34 (N): CB 38.747 38.747 38.522 0.225 RESID 34 (N): H 8.759 8.759 8.429 0.330 RESID 35 (L): N 128.751 128.751 126.245 2.506 RESID 35 (L): HA 4.290 4.290 4.176 0.114 RESID 35 (L): C 177.363 177.363 178.084 -0.721 RESID 35 (L): CA 56.550 56.550 56.511 0.039 RESID 35 (L): CB 42.762 42.762 41.595 1.167 RESID 35 (L): H 8.758 8.758 8.665 0.093 RESID 36 (K): N 120.870 120.870 118.664 2.206 RESID 36 (K): HA 3.933 3.933 4.200 -0.267 RESID 36 (K): C 176.540 176.540 177.022 -0.482 RESID 36 (K): CA 59.260 59.260 58.150 1.111 RESID 36 (K): CB 32.800 32.800 32.468 0.332 RESID 37 (D): N 115.288 115.288 115.842 -0.554 RESID 37 (D): HA 4.747 4.747 4.728 0.019 RESID 37 (D): C 175.500 175.500 176.174 -0.674 RESID 37 (D): CA 54.805 54.805 54.780 0.025 RESID 37 (D): CB 44.650 44.650 43.382 1.268 RESID 38 (D): N 121.550 121.550 120.853 0.697 RESID 38 (D): HA 4.865 4.865 4.877 -0.012 RESID 38 (D): C 174.895 174.895 175.793 -0.898 RESID 38 (D): CA 52.840 52.840 53.794 -0.954 RESID 38 (D): CB 42.240 42.240 42.527 -0.287 RESID 39 (S): N 115.170 115.170 117.715 -2.545 RESID 39 (S): HA 4.600 4.600 4.613 -0.013 RESID 39 (S): C 174.930 174.930 174.592 0.338 RESID 39 (S): CA 54.786 54.786 56.899 -2.113 RESID 39 (S): CB 64.840 64.840 63.192 1.648 RESID 39 (S): H 8.330 8.330 8.651 -0.321 RESID 40 (P): HA 4.000 4.000 4.443 -0.443 RESID 40 (P): C 176.620 176.620 177.865 -1.245 RESID 40 (P): CA 63.870 63.870 64.820 -0.950 RESID 40 (P): CB 31.360 31.360 31.731 -0.371 RESID 41 (K): N 120.913 120.913 118.153 2.760 RESID 41 (K): HA 3.896 3.896 4.189 -0.293 RESID 41 (K): C 179.580 179.580 178.508 1.072 RESID 41 (K): CA 58.000 58.000 58.017 -0.017 RESID 41 (K): CB 32.100 32.100 31.259 0.841 RESID 42 (L): N 118.206 118.206 120.502 -2.296 RESID 42 (L): HA 4.025 4.025 4.101 -0.076 RESID 42 (L): C 178.630 178.630 178.643 -0.013 RESID 42 (L): CA 57.030 57.030 56.928 0.102 RESID 42 (L): CB 41.820 41.820 40.835 0.985 RESID 42 (L): H 7.598 7.598 7.594 0.004 RESID 43 (M): N 118.913 118.913 117.219 1.694 RESID 43 (M): HA 3.760 3.760 4.031 -0.271 RESID 43 (M): C 177.710 177.710 178.431 -0.721 RESID 43 (M): CA 59.864 59.864 58.658 1.206 RESID 43 (M): CB 32.680 32.680 31.752 0.928 RESID 43 (M): H 8.180 8.180 8.186 -0.006 RESID 44 (E): N 110.906 110.906 119.344 -8.438 RESID 44 (E): HA 3.732 3.732 4.059 -0.327 RESID 44 (E): C 178.120 178.120 179.070 -0.950 RESID 44 (E): CA 59.450 59.450 59.098 0.352 RESID 44 (E): CB 29.800 29.800 29.269 0.531 RESID 45 (Q): N 115.770 115.770 117.385 -1.615 RESID 45 (Q): HA 4.190 4.190 3.980 0.210 RESID 45 (Q): C 175.480 175.480 176.681 -1.201 RESID 45 (Q): CA 56.100 56.100 57.215 -1.115 RESID 45 (Q): CB 28.490 28.490 28.840 -0.350 RESID 45 (Q): H 7.517 7.517 7.453 0.064 RESID 46 (Y): N 117.840 117.840 118.216 -0.376 RESID 46 (Y): HA 4.660 4.660 4.489 0.171 RESID 46 (Y): C 175.480 175.480 176.187 -0.707 RESID 46 (Y): CA 58.827 58.827 58.419 0.408 RESID 46 (Y): CB 41.720 41.720 38.558 3.162 RESID 46 (Y): H 6.955 6.955 7.374 -0.419 RESID 47 (D): N 121.540 121.540 122.514 -0.974 RESID 47 (D): HA 4.696 4.696 4.583 0.113 RESID 47 (D): C 175.677 175.677 175.926 -0.249 RESID 47 (D): CA 56.812 56.812 57.016 -0.203 RESID 47 (D): CB 42.978 42.978 41.873 1.105 RESID 48 (V): N 118.666 118.666 117.201 1.465 RESID 48 (V): HA 5.057 5.057 4.940 0.117 RESID 48 (V): C 174.180 174.180 174.410 -0.230 RESID 48 (V): CA 60.000 60.000 61.376 -1.376 RESID 48 (V): CB 36.200 36.200 33.729 2.471 RESID 48 (V): H 7.631 7.631 7.885 -0.254 RESID 49 (L): N 128.300 128.300 127.369 0.931 RESID 49 (L): HA 5.600 5.600 5.247 0.353 RESID 49 (L): C 174.810 174.810 174.900 -0.090 RESID 49 (L): CA 52.230 52.230 53.911 -1.681 RESID 49 (L): CB 45.400 45.400 46.123 -0.723 RESID 49 (L): H 9.469 9.469 8.848 0.621 RESID 50 (I): N 124.400 124.400 127.164 -2.764 RESID 50 (I): HA 5.650 5.650 4.591 1.059 RESID 50 (I): C 175.286 175.286 174.155 1.131 RESID 50 (I): CA 59.900 59.900 60.888 -0.988 RESID 50 (I): CB 40.200 40.200 39.970 0.230 RESID 50 (I): H 9.213 9.213 9.245 -0.032 RESID 51 (L): N 127.410 127.410 128.345 -0.935 RESID 51 (L): HA 6.070 6.070 4.259 1.811 RESID 51 (L): C 174.540 174.540 175.447 -0.907 RESID 51 (L): CA 52.950 52.950 53.011 -0.061 RESID 51 (L): CB 43.190 43.190 43.319 -0.129 RESID 51 (L): H 9.256 9.256 8.827 0.429 RESID 52 (G): N 108.290 108.290 110.207 -1.917 RESID 52 (G): C 174.330 174.330 171.459 2.871 RESID 52 (G): CA 44.040 44.040 43.534 0.506 RESID 52 (G): H 8.949 8.949 7.791 1.158 RESID 53 (I): N 124.912 124.912 120.788 4.124 RESID 53 (I): HA 4.175 4.175 4.357 -0.182 RESID 53 (I): C 174.470 174.470 172.744 1.726 RESID 53 (I): CA 55.850 55.850 58.111 -2.261 RESID 53 (I): CB 42.800 42.800 41.811 0.989 RESID 53 (I): H 8.612 8.612 7.345 1.267 RESID 54 (P): HA 4.812 4.812 4.826 -0.014 RESID 54 (P): C 174.565 174.565 175.874 -1.309 RESID 54 (P): CA 61.850 61.850 62.349 -0.499 RESID 54 (P): CB 32.400 32.400 31.992 0.408 RESID 55 (T): N 116.040 116.040 121.748 -5.708 RESID 55 (T): HA 4.522 4.522 4.327 0.195 RESID 55 (T): C 173.990 173.990 173.513 0.477 RESID 55 (T): CA 62.845 62.845 62.391 0.455 RESID 55 (T): CB 70.795 70.795 69.343 1.452 RESID 55 (T): H 7.663 7.663 8.781 -1.119 RESID 56 (W): N 130.540 130.540 128.579 1.961 RESID 56 (W): CA 54.800 54.800 57.984 -3.184 RESID 56 (W): H 9.075 9.075 8.403 0.672 RESID 58 (F): HA 4.540 4.540 4.712 -0.172 RESID 58 (F): C 177.070 177.070 175.269 1.801 RESID 58 (F): CA 55.460 55.460 57.651 -2.191 RESID 58 (F): CB 41.200 41.200 41.444 -0.244 RESID 59 (G): N 109.796 109.796 111.724 -1.928 RESID 59 (G): CA 45.763 45.763 45.021 0.742 RESID 59 (G): H 8.392 8.392 7.958 0.434 RESID 60 (E): C 175.660 175.660 175.662 -0.002 RESID 61 (I): N 122.380 122.380 121.202 1.178 RESID 61 (I): HA 4.440 4.440 3.354 1.086 RESID 61 (I): CA 62.100 62.100 62.482 -0.382 RESID 61 (I): CB 38.750 38.750 37.073 1.677 RESID 61 (I): H 8.436 8.436 8.000 0.436 RESID 62 (Q): CB 30.570 30.570 29.311 1.258 RESID 63 (E): HA 4.030 4.030 3.932 0.098 RESID 63 (E): C 177.134 177.134 177.933 -0.799 RESID 63 (E): CA 60.520 60.520 60.659 -0.139 RESID 63 (E): CB 29.650 29.650 29.621 0.029 RESID 64 (D): N 119.630 119.630 117.294 2.336 RESID 64 (D): HA 4.592 4.592 4.480 0.112 RESID 64 (D): C 178.680 178.680 177.543 1.137 RESID 64 (D): CA 57.823 57.823 56.741 1.082 RESID 64 (D): CB 41.100 41.100 40.422 0.678 RESID 65 (W): N 120.535 120.535 121.434 -0.899 RESID 65 (W): HA 4.325 4.325 4.679 -0.354 RESID 65 (W): C 178.684 178.684 177.284 1.400 RESID 65 (W): CA 60.500 60.500 59.934 0.566 RESID 65 (W): CB 30.100 30.100 31.700 -1.600 RESID 65 (W): H 7.416 7.416 7.767 -0.351 RESID 66 (E): N 120.760 120.760 120.925 -0.165 RESID 66 (E): HA 3.820 3.820 4.242 -0.422 RESID 66 (E): C 178.860 178.860 178.829 0.031 RESID 66 (E): CA 60.100 60.100 59.758 0.342 RESID 66 (E): CB 29.010 29.010 29.590 -0.580 RESID 67 (A): N 118.972 118.972 121.836 -2.864 RESID 67 (A): HA 4.247 4.247 4.192 0.055 RESID 67 (A): C 179.610 179.610 178.922 0.688 RESID 67 (A): CA 54.600 54.600 54.907 -0.307 RESID 67 (A): CB 18.788 18.788 18.871 -0.083 RESID 67 (A): H 7.690 7.690 8.475 -0.784 RESID 68 (V): N 107.530 107.530 110.753 -3.223 RESID 68 (V): HA 4.710 4.710 4.329 0.381 RESID 68 (V): C 176.800 176.800 177.236 -0.436 RESID 68 (V): CA 60.060 60.060 62.548 -2.489 RESID 68 (V): CB 32.600 32.600 32.440 0.160 RESID 68 (V): H 7.240 7.240 7.492 -0.252 RESID 69 (W): N 126.960 126.960 125.642 1.318 RESID 69 (W): HA 4.182 4.182 4.076 0.106 RESID 69 (W): C 178.640 178.640 176.805 1.835 RESID 69 (W): CA 61.300 61.300 62.372 -1.072 RESID 69 (W): CB 31.570 31.570 29.399 2.171 RESID 69 (W): H 7.810 7.810 7.965 -0.155 RESID 70 (D): N 114.644 114.644 116.618 -1.974 RESID 70 (D): HA 4.519 4.519 4.176 0.343 RESID 70 (D): C 178.685 178.685 178.083 0.602 RESID 70 (D): CA 56.000 56.000 56.401 -0.401 RESID 70 (D): CB 39.810 39.810 41.004 -1.194 RESID 71 (Q): N 120.100 120.100 117.062 3.038 RESID 71 (Q): HA 4.190 4.190 4.237 -0.047 RESID 71 (Q): C 178.870 178.870 178.249 0.621 RESID 71 (Q): CA 57.617 57.617 56.964 0.653 RESID 71 (Q): CB 28.820 28.820 29.492 -0.672 RESID 71 (Q): H 7.980 7.980 7.867 0.113 RESID 72 (L): N 117.535 117.535 119.671 -2.136 RESID 72 (L): HA 3.797 3.797 3.911 -0.114 RESID 72 (L): C 178.308 178.308 177.675 0.633 RESID 72 (L): CA 57.340 57.340 57.145 0.195 RESID 72 (L): CB 41.700 41.700 41.635 0.065 RESID 72 (L): H 7.435 7.435 7.592 -0.157 RESID 73 (D): N 115.534 115.534 116.695 -1.161 RESID 73 (D): HA 4.150 4.150 4.404 -0.254 RESID 73 (D): C 177.553 177.553 177.090 0.463 RESID 73 (D): CA 57.350 57.350 56.194 1.156 RESID 73 (D): CB 40.040 40.040 41.378 -1.338 RESID 74 (D): N 117.300 117.300 120.111 -2.811 RESID 74 (D): HA 4.706 4.706 4.489 0.217 RESID 74 (D): C 176.424 176.424 177.289 -0.865 RESID 74 (D): CA 54.170 54.170 55.596 -1.426 RESID 74 (D): CB 41.820 41.820 41.337 0.482 RESID 75 (L): N 118.500 118.500 120.543 -2.043 RESID 75 (L): HA 4.295 4.295 4.179 0.116 RESID 75 (L): C 176.800 176.800 176.538 0.262 RESID 75 (L): CA 54.400 54.400 55.155 -0.755 RESID 75 (L): CB 43.280 43.280 41.671 1.609 RESID 75 (L): H 6.966 6.966 7.396 -0.430 RESID 76 (N): N 123.040 123.040 121.202 1.838 RESID 76 (N): HA 4.862 4.862 4.645 0.217 RESID 76 (N): C 174.927 174.927 174.343 0.584 RESID 76 (N): CA 51.881 51.881 53.694 -1.812 RESID 76 (N): CB 37.510 37.510 38.716 -1.206 RESID 76 (N): H 9.882 9.882 8.985 0.897 RESID 77 (L): N 123.614 123.614 123.716 -0.102 RESID 77 (L): HA 4.370 4.370 4.575 -0.205 RESID 77 (L): C 175.110 175.110 176.349 -1.239 RESID 77 (L): CA 52.200 52.200 54.258 -2.058 RESID 77 (L): CB 42.786 42.786 43.168 -0.382 RESID 77 (L): H 8.700 8.700 8.262 0.438 RESID 78 (E): N 120.822 120.822 121.603 -0.781 RESID 78 (E): HA 3.900 3.900 4.268 -0.368 RESID 78 (E): C 178.670 178.670 178.339 0.331 RESID 78 (E): CA 58.700 58.700 58.270 0.430 RESID 78 (E): CB 29.467 29.467 29.588 -0.121 RESID 79 (G): N 113.160 113.160 114.890 -1.730 RESID 79 (G): C 174.523 174.523 173.507 1.016 RESID 79 (G): CA 45.420 45.420 45.689 -0.269 RESID 79 (G): H 8.450 8.450 8.541 -0.091 RESID 80 (K): N 120.283 120.283 119.911 0.372 RESID 80 (K): HA 4.358 4.358 4.350 0.008 RESID 80 (K): C 175.304 175.304 176.009 -0.705 RESID 80 (K): CA 56.890 56.890 56.087 0.803 RESID 80 (K): CB 33.120 33.120 33.649 -0.529 RESID 81 (I): N 122.288 122.288 121.777 0.511 RESID 81 (I): HA 4.806 4.806 4.300 0.506 RESID 81 (I): C 174.750 174.750 175.534 -0.784 RESID 81 (I): CA 59.820 59.820 61.581 -1.762 RESID 81 (I): CB 38.850 38.850 38.235 0.615 RESID 81 (I): H 7.405 7.405 7.871 -0.466 RESID 82 (V): N 127.793 127.793 125.760 2.033 RESID 82 (V): HA 5.280 5.280 5.204 0.076 RESID 82 (V): C 172.680 172.680 174.140 -1.460 RESID 82 (V): CA 60.100 60.100 60.064 0.036 RESID 82 (V): CB 35.280 35.280 36.169 -0.889 RESID 82 (V): H 8.800 8.800 8.984 -0.184 RESID 83 (A): N 130.911 130.911 128.282 2.629 RESID 83 (A): HA 5.389 5.389 5.462 -0.073 RESID 83 (A): C 175.870 175.870 175.883 -0.013 RESID 83 (A): CA 50.000 50.000 49.368 0.632 RESID 83 (A): CB 23.722 23.722 22.646 1.075 RESID 83 (A): H 9.252 9.252 9.013 0.239 RESID 84 (L): N 124.269 124.269 122.236 2.033 RESID 84 (L): HA 5.508 5.508 5.384 0.124 RESID 84 (L): C 175.490 175.490 175.534 -0.044 RESID 84 (L): CA 53.670 53.670 53.957 -0.287 RESID 84 (L): CB 45.000 45.000 45.815 -0.815 RESID 84 (L): H 10.378 10.378 9.141 1.237 RESID 85 (Y): N 115.826 115.826 119.615 -3.789 RESID 85 (Y): HA 4.950 4.950 5.261 -0.311 RESID 85 (Y): C 172.661 172.661 173.622 -0.961 RESID 85 (Y): CA 55.853 55.853 55.380 0.472 RESID 85 (Y): CB 43.200 43.200 41.396 1.804 RESID 85 (Y): H 9.200 9.200 8.664 0.536 RESID 86 (G): N 106.802 106.802 105.311 1.491 RESID 86 (G): C 170.348 170.348 170.907 -0.559 RESID 86 (G): CA 44.687 44.687 44.708 -0.021 RESID 86 (G): H 8.752 8.752 8.338 0.414 RESID 87 (L): N 120.860 120.860 121.138 -0.278 RESID 87 (L): HA 5.476 5.476 5.280 0.196 RESID 87 (L): C 177.720 177.720 175.029 2.691 RESID 87 (L): CA 52.630 52.630 52.263 0.367 RESID 87 (L): CB 45.900 45.900 45.217 0.683 RESID 87 (L): H 6.320 6.320 7.711 -1.391 RESID 88 (G): N 109.910 109.910 109.637 0.273 RESID 88 (G): C 171.386 171.386 171.539 -0.153 RESID 88 (G): CA 45.710 45.710 45.635 0.075 RESID 88 (G): H 8.320 8.320 7.856 0.464 RESID 89 (D): N 121.580 121.580 119.022 2.558 RESID 89 (D): HA 5.190 5.190 5.441 -0.251 RESID 89 (D): C 176.608 176.608 177.247 -0.639 RESID 89 (D): CA 52.200 52.200 52.498 -0.298 RESID 89 (D): CB 41.900 41.900 43.540 -1.640 RESID 90 (Q): N 123.900 123.900 124.361 -0.461 RESID 90 (Q): HA 3.645 3.645 4.164 -0.519 RESID 90 (Q): C 173.523 173.523 176.199 -2.676 RESID 90 (Q): CA 58.706 58.706 57.236 1.470 RESID 90 (Q): CB 28.800 28.800 28.845 -0.045 RESID 90 (Q): H 8.726 8.726 8.503 0.223 RESID 91 (L): N 117.080 117.080 119.090 -2.010 RESID 91 (L): HA 4.470 4.470 4.166 0.304 RESID 91 (L): C 179.840 179.840 178.870 0.970 RESID 91 (L): CA 55.800 55.800 55.536 0.264 RESID 91 (L): CB 41.640 41.640 42.185 -0.545 RESID 91 (L): H 7.092 7.092 8.528 -1.436 RESID 92 (G): N 110.460 110.460 105.585 4.875 RESID 92 (G): C 174.824 174.824 174.673 0.151 RESID 92 (G): CA 46.390 46.390 46.944 -0.554 RESID 92 (G): H 9.243 9.243 8.706 0.537 RESID 93 (Y): N 118.140 118.140 119.581 -1.441 RESID 93 (Y): HA 5.173 5.173 4.490 0.683 RESID 93 (Y): C 177.805 177.805 177.027 0.778 RESID 93 (Y): CA 57.430 57.430 58.076 -0.646 RESID 93 (Y): CB 39.300 39.300 40.495 -1.195 RESID 93 (Y): H 7.252 7.252 7.699 -0.447 RESID 94 (G): N 112.455 112.455 108.596 3.859 RESID 94 (G): C 177.740 177.740 175.987 1.753 RESID 94 (G): CA 49.880 49.880 46.605 3.275 RESID 94 (G): H 8.154 8.154 8.642 -0.488 RESID 95 (E): N 123.040 123.040 122.000 1.040 RESID 95 (E): HA 4.000 4.000 4.037 -0.037 RESID 95 (E): C 175.145 175.145 177.442 -2.297 RESID 95 (E): CA 57.950 57.950 58.615 -0.665 RESID 95 (E): CB 27.400 27.400 29.226 -1.826 RESID 96 (W): N 118.000 118.000 116.463 1.537 RESID 96 (W): HA 5.213 5.213 4.713 0.500 RESID 96 (W): C 176.616 176.616 176.085 0.531 RESID 96 (W): CA 57.120 57.120 54.919 2.201 RESID 96 (W): CB 29.970 29.970 27.556 2.414 RESID 96 (W): H 7.785 7.785 7.564 0.221 RESID 97 (F): N 123.268 123.268 120.718 2.550 RESID 97 (F): HA 4.660 4.660 4.417 0.243 RESID 97 (F): CA 58.742 58.742 60.236 -1.494 RESID 97 (F): CB 40.835 40.835 40.449 0.386 RESID 97 (F): H 7.054 7.054 7.836 -0.782 RESID 98 (L): HA 3.440 3.440 4.298 -0.858 RESID 98 (L): C 176.613 176.613 175.816 0.797 RESID 98 (L): CA 56.000 56.000 53.413 2.587 RESID 98 (L): CB 38.600 38.600 40.922 -2.321 RESID 98 (L): H 8.584 8.584 8.076 0.508 RESID 99 (D): N 123.268 123.268 122.189 1.079 RESID 99 (D): HA 3.965 3.965 4.294 -0.329 RESID 99 (D): C 178.876 178.876 177.191 1.685 RESID 99 (D): CA 59.260 59.260 57.459 1.801 RESID 99 (D): CB 40.350 40.350 40.963 -0.613 RESID 100 (A): N 119.124 119.124 120.845 -1.721 RESID 100 (A): HA 3.822 3.822 3.839 -0.017 RESID 100 (A): C 178.490 178.490 178.741 -0.251 RESID 100 (A): CA 55.100 55.100 54.640 0.460 RESID 100 (A): CB 19.700 19.700 18.310 1.390 RESID 100 (A): H 8.400 8.400 7.408 0.992 RESID 101 (L): N 118.687 118.687 120.558 -1.871 RESID 101 (L): HA 3.674 3.674 3.912 -0.238 RESID 101 (L): C 179.050 179.050 178.667 0.383 RESID 101 (L): CA 57.800 57.800 57.190 0.610 RESID 101 (L): CB 42.650 42.650 41.560 1.090 RESID 101 (L): H 6.518 6.518 7.476 -0.958 RESID 102 (G): N 104.410 104.410 106.513 -2.103 RESID 102 (G): C 176.056 176.056 176.058 -0.002 RESID 102 (G): CA 47.750 47.750 47.260 0.490 RESID 102 (G): H 7.712 7.712 7.949 -0.237 RESID 103 (M): N 120.550 120.550 121.351 -0.801 RESID 103 (M): HA 4.256 4.256 4.231 0.025 RESID 103 (M): C 179.650 179.650 178.074 1.576 RESID 103 (M): CA 59.450 59.450 59.581 -0.131 RESID 103 (M): CB 32.300 32.300 32.804 -0.504 RESID 103 (M): H 8.485 8.485 8.305 0.180 RESID 104 (L): N 123.480 123.480 120.520 2.960 RESID 104 (L): HA 4.061 4.061 4.317 -0.256 RESID 104 (L): C 177.750 177.750 178.081 -0.331 RESID 104 (L): CA 58.100 58.100 57.267 0.832 RESID 104 (L): CB 41.450 41.450 41.575 -0.125 RESID 104 (L): H 8.392 8.392 8.054 0.338 RESID 105 (H): N 119.570 119.570 120.144 -0.574 RESID 105 (H): HA 3.852 3.852 4.216 -0.364 RESID 105 (H): C 177.550 177.550 176.903 0.647 RESID 105 (H): CA 61.000 61.000 60.271 0.729 RESID 105 (H): CB 28.820 28.820 29.507 -0.687 RESID 105 (H): H 8.247 8.247 8.403 -0.156 RESID 106 (D): N 119.780 119.780 118.659 1.121 RESID 106 (D): HA 4.333 4.333 3.843 0.490 RESID 106 (D): C 179.410 179.410 178.461 0.949 RESID 106 (D): CA 57.800 57.800 56.992 0.808 RESID 106 (D): CB 40.600 40.600 40.906 -0.306 RESID 107 (K): N 121.660 121.660 119.267 2.393 RESID 107 (K): HA 4.100 4.100 4.064 0.036 RESID 107 (K): C 178.316 178.316 178.764 -0.448 RESID 107 (K): CA 58.750 58.750 58.987 -0.237 RESID 107 (K): CB 31.850 31.850 32.589 -0.739 RESID 108 (L): N 116.050 116.050 118.010 -1.960 RESID 108 (L): HA 4.010 4.010 4.418 -0.408 RESID 108 (L): C 179.050 179.050 178.807 0.243 RESID 108 (L): CA 56.240 56.240 56.444 -0.204 RESID 108 (L): CB 41.800 41.800 42.471 -0.671 RESID 108 (L): H 8.072 8.072 7.830 0.242 RESID 109 (S): N 116.280 116.280 116.105 0.175 RESID 109 (S): HA 4.300 4.300 4.384 -0.084 RESID 109 (S): C 175.848 175.848 176.334 -0.486 RESID 109 (S): CA 62.410 62.410 61.875 0.535 RESID 109 (S): CB 62.850 62.850 63.028 -0.178 RESID 109 (S): H 8.366 8.366 8.428 -0.062 RESID 110 (T): N 110.416 110.416 111.462 -1.046 RESID 110 (T): HA 4.614 4.614 4.343 0.271 RESID 110 (T): C 175.675 175.675 175.662 0.013 RESID 110 (T): CA 62.030 62.030 63.564 -1.534 RESID 110 (T): CB 68.810 68.810 68.883 -0.073 RESID 110 (T): H 7.185 7.185 8.093 -0.908 RESID 111 (K): N 120.090 120.090 120.816 -0.726 RESID 111 (K): HA 4.513 4.513 4.436 0.077 RESID 111 (K): C 176.814 176.814 176.621 0.193 RESID 111 (K): CA 55.730 55.730 55.734 -0.004 RESID 111 (K): CB 30.930 30.930 32.447 -1.517 RESID 112 (G): N 107.540 107.540 107.770 -0.230 RESID 112 (G): C 176.223 176.223 174.505 1.718 RESID 112 (G): CA 46.926 46.926 45.501 1.425 RESID 112 (G): H 8.315 8.315 7.623 0.692 RESID 113 (V): N 113.536 113.536 116.113 -2.577 RESID 113 (V): HA 4.494 4.494 4.388 0.106 RESID 113 (V): C 174.560 174.560 174.977 -0.417 RESID 113 (V): CA 59.550 59.550 60.972 -1.422 RESID 113 (V): CB 32.800 32.800 32.016 0.784 RESID 113 (V): H 6.835 6.835 7.124 -0.289 RESID 114 (K): N 122.920 122.920 121.012 1.908 RESID 114 (K): HA 4.494 4.494 4.373 0.121 RESID 114 (K): C 174.925 174.925 174.736 0.189 RESID 114 (K): CA 54.280 54.280 54.058 0.222 RESID 114 (K): CB 33.630 33.630 34.774 -1.144 RESID 115 (F): N 123.140 123.140 123.153 -0.013 RESID 115 (F): HA 5.700 5.700 5.419 0.281 RESID 115 (F): C 177.580 177.580 176.239 1.341 RESID 115 (F): CA 58.677 58.677 56.824 1.853 RESID 115 (F): CB 41.120 41.120 40.179 0.941 RESID 115 (F): H 8.506 8.506 8.469 0.037 RESID 116 (V): N 115.737 115.737 116.253 -0.516 RESID 116 (V): HA 4.478 4.478 4.390 0.088 RESID 116 (V): C 175.300 175.300 175.223 0.077 RESID 116 (V): CA 58.877 58.877 59.102 -0.225 RESID 116 (V): CB 34.120 34.120 34.400 -0.280 RESID 116 (V): H 8.860 8.860 8.648 0.212 RESID 117 (G): N 108.137 108.137 110.027 -1.890 RESID 117 (G): C 176.110 176.110 174.529 1.581 RESID 117 (G): CA 47.500 47.500 45.073 2.427 RESID 117 (G): H 9.838 9.838 8.067 1.771 RESID 118 (Y): N 120.380 120.380 120.309 0.071 RESID 118 (Y): HA 4.970 4.970 4.469 0.501 RESID 118 (Y): C 177.630 177.630 174.868 2.762 RESID 118 (Y): CA 55.800 55.800 59.577 -3.777 RESID 118 (Y): CB 35.970 35.970 37.761 -1.791 RESID 118 (Y): H 8.652 8.652 8.215 0.437 RESID 119 (W): N 126.040 126.040 118.696 7.344 RESID 119 (W): HA 6.021 6.021 5.091 0.930 RESID 119 (W): C 173.000 173.000 173.916 -0.916 RESID 119 (W): CA 53.820 53.820 55.989 -2.169 RESID 119 (W): CB 36.050 36.050 33.378 2.672 RESID 119 (W): H 8.070 8.070 8.200 -0.130 RESID 120 (P): HA 4.784 4.784 4.581 0.203 RESID 120 (P): C 176.870 176.870 176.564 0.306 RESID 120 (P): CA 63.780 63.780 62.831 0.949 RESID 120 (P): CB 31.990 31.990 32.199 -0.209 RESID 121 (T): N 109.310 109.310 112.756 -3.446 RESID 121 (T): HA 4.073 4.073 3.940 0.133 RESID 121 (T): C 176.324 176.324 175.443 0.881 RESID 121 (T): CA 61.250 61.250 63.361 -2.111 RESID 121 (T): CB 69.730 69.730 68.572 1.158 RESID 121 (T): H 7.370 7.370 8.418 -1.048 RESID 122 (E): N 123.937 123.937 122.594 1.343 RESID 122 (E): HA 4.224 4.224 4.149 0.075 RESID 122 (E): C 177.737 177.737 177.717 0.020 RESID 122 (E): CA 58.200 58.200 57.447 0.753 RESID 122 (E): CB 29.800 29.800 29.438 0.362 RESID 123 (G): N 114.563 114.563 112.857 1.706 RESID 123 (G): C 173.783 173.783 174.243 -0.460 RESID 123 (G): CA 45.380 45.380 45.320 0.060 RESID 123 (G): H 9.144 9.144 8.800 0.344 RESID 124 (Y): N 118.800 118.800 121.696 -2.896 RESID 124 (Y): HA 5.218 5.218 4.586 0.632 RESID 124 (Y): C 175.673 175.673 175.832 -0.159 RESID 124 (Y): CA 56.950 56.950 59.545 -2.595 RESID 124 (Y): CB 41.100 41.100 40.210 0.890 RESID 124 (Y): H 7.895 7.895 7.943 -0.048 RESID 125 (E): N 124.790 124.790 125.381 -0.591 RESID 125 (E): HA 4.685 4.685 4.543 0.142 RESID 125 (E): C 172.877 172.877 175.345 -2.468 RESID 125 (E): CA 55.700 55.700 55.508 0.192 RESID 125 (E): CB 31.340 31.340 30.561 0.779 RESID 126 (F): N 118.670 118.670 120.249 -1.579 RESID 126 (F): HA 4.841 4.841 5.021 -0.180 RESID 126 (F): C 173.800 173.800 174.039 -0.239 RESID 126 (F): CA 56.950 56.950 56.826 0.124 RESID 126 (F): CB 40.300 40.300 40.706 -0.406 RESID 126 (F): H 7.645 7.645 7.947 -0.302 RESID 127 (T): N 107.038 107.038 114.062 -7.024 RESID 127 (T): HA 4.370 4.370 4.317 0.053 RESID 127 (T): C 175.100 175.100 174.586 0.514 RESID 127 (T): CA 61.080 61.080 62.002 -0.922 RESID 127 (T): CB 70.500 70.500 69.376 1.123 RESID 127 (T): H 7.306 7.306 8.994 -1.688 RESID 128 (S): N 118.150 118.150 120.616 -2.466 RESID 128 (S): HA 4.650 4.650 4.756 -0.106 RESID 128 (S): C 175.760 175.760 174.136 1.624 RESID 128 (S): CA 55.813 55.813 56.762 -0.949 RESID 128 (S): CB 65.300 65.300 63.651 1.649 RESID 128 (S): H 7.354 7.354 8.358 -1.004 RESID 129 (P): HA 4.764 4.764 4.505 0.259 RESID 129 (P): C 178.860 178.860 178.509 0.351 RESID 129 (P): CA 62.728 62.728 64.572 -1.844 RESID 129 (P): CB 32.400 32.400 32.407 -0.007 RESID 130 (K): N 122.158 122.158 119.275 2.883 RESID 130 (K): HA 4.210 4.210 4.216 -0.006 RESID 130 (K): C 176.890 176.890 175.536 1.354 RESID 130 (K): CA 61.375 61.375 60.590 0.785 RESID 130 (K): CB 30.350 30.350 31.140 -0.790 RESID 131 (P): HA 4.533 4.533 4.419 0.114 RESID 131 (P): C 173.810 173.810 175.722 -1.912 RESID 131 (P): CA 64.510 64.510 63.165 1.345 RESID 131 (P): CB 31.745 31.745 31.199 0.546 RESID 132 (V): N 114.480 114.480 114.028 0.452 RESID 132 (V): HA 5.158 5.158 4.887 0.271 RESID 132 (V): C 175.137 175.137 173.829 1.308 RESID 132 (V): CA 59.800 59.800 59.355 0.445 RESID 132 (V): CB 34.780 34.780 35.710 -0.930 RESID 132 (V): H 6.716 6.716 7.562 -0.846 RESID 133 (I): N 120.670 120.670 112.923 7.747 RESID 133 (I): HA 4.392 4.392 4.512 -0.120 RESID 133 (I): C 175.485 175.485 174.952 0.533 RESID 133 (I): CA 60.000 60.000 59.099 0.901 RESID 133 (I): CB 42.020 42.020 41.288 0.733 RESID 133 (I): H 8.740 8.740 8.363 0.377 RESID 134 (A): N 122.454 122.454 123.193 -0.739 RESID 134 (A): HA 3.953 3.953 3.921 0.032 RESID 134 (A): C 178.387 178.387 177.271 1.116 RESID 134 (A): CA 53.050 53.050 53.399 -0.349 RESID 134 (A): CB 16.982 16.982 17.078 -0.095 RESID 134 (A): H 8.490 8.490 8.551 -0.061 RESID 135 (D): N 117.310 117.310 116.422 0.888 RESID 135 (D): HA 4.244 4.244 4.324 -0.080 RESID 135 (D): C 176.390 176.390 176.917 -0.527 RESID 135 (D): CA 55.120 55.120 54.394 0.726 RESID 135 (D): CB 39.865 39.865 40.068 -0.203 RESID 136 (G): N 104.336 104.336 103.861 0.475 RESID 136 (G): C 174.940 174.940 175.358 -0.418 RESID 136 (G): CA 45.150 45.150 45.306 -0.156 RESID 136 (G): H 7.592 7.592 7.940 -0.348 RESID 137 (Q): N 118.675 118.675 118.937 -0.262 RESID 137 (Q): HA 4.062 4.062 4.368 -0.306 RESID 137 (Q): C 176.420 176.420 175.266 1.154 RESID 137 (Q): CA 57.760 57.760 56.546 1.214 RESID 137 (Q): CB 30.400 30.400 29.937 0.463 RESID 137 (Q): H 7.843 7.843 7.773 0.070 RESID 138 (L): N 118.160 118.160 118.645 -0.485 RESID 138 (L): HA 4.961 4.961 4.396 0.565 RESID 138 (L): C 175.700 175.700 174.111 1.589 RESID 138 (L): CA 53.705 53.705 54.560 -0.855 RESID 138 (L): CB 46.480 46.480 46.168 0.312 RESID 138 (L): H 7.356 7.356 7.246 0.110 RESID 139 (F): N 119.060 119.060 121.716 -2.656 RESID 139 (F): HA 5.344 5.344 4.631 0.713 RESID 139 (F): C 178.850 178.850 176.605 2.245 RESID 139 (F): CA 56.670 56.670 58.456 -1.786 RESID 139 (F): CB 43.652 43.652 39.674 3.978 RESID 139 (F): H 10.026 10.026 9.188 0.838 RESID 140 (V): N 109.905 109.905 121.994 -12.089 RESID 140 (V): HA 3.500 3.500 3.302 0.198 RESID 140 (V): C 172.860 172.860 175.007 -2.147 RESID 140 (V): CA 61.812 61.812 61.160 0.652 RESID 140 (V): CB 30.250 30.250 30.844 -0.594 RESID 140 (V): H 7.550 7.550 8.386 -0.836 RESID 141 (G): N 106.600 106.600 106.278 0.322 RESID 141 (G): C 171.350 171.350 172.622 -1.272 RESID 141 (G): CA 45.460 45.460 44.888 0.572 RESID 141 (G): H 7.052 7.052 7.325 -0.273 RESID 142 (L): N 117.820 117.820 120.033 -2.213 RESID 142 (L): HA 4.962 4.962 4.094 0.868 RESID 142 (L): CA 55.600 55.600 54.025 1.575 RESID 142 (L): CB 37.930 37.930 42.534 -4.604 RESID 142 (L): H 7.643 7.643 8.194 -0.551 RESID 143 (A): HA 4.220 4.220 3.808 0.412 RESID 143 (A): C 175.505 175.505 175.462 0.043 RESID 143 (A): CA 49.600 49.600 49.820 -0.220 RESID 143 (A): CB 23.330 23.330 18.471 4.859 RESID 144 (L): N 124.960 124.960 124.774 0.186 RESID 144 (L): HA 4.780 4.780 4.441 0.339 RESID 144 (L): C 174.700 174.700 174.926 -0.226 RESID 144 (L): CA 52.790 52.790 53.875 -1.085 RESID 144 (L): CB 45.300 45.300 44.391 0.909 RESID 144 (L): H 8.583 8.583 8.154 0.429 RESID 145 (D): N 119.100 119.100 121.819 -2.719 RESID 145 (D): HA 5.422 5.422 5.214 0.208 RESID 145 (D): C 176.180 176.180 175.049 1.131 RESID 145 (D): CA 53.600 53.600 53.206 0.393 RESID 145 (D): CB 43.180 43.180 43.261 -0.081 RESID 147 (T): HA 4.093 4.093 4.518 -0.425 RESID 147 (T): C 175.858 175.858 175.291 0.567 RESID 147 (T): CA 66.400 66.400 63.618 2.781 RESID 147 (T): CB 69.400 69.400 70.329 -0.929 RESID 147 (T): H 8.745 8.745 8.663 0.082 RESID 148 (N): N 115.408 115.408 118.579 -3.171 RESID 148 (N): HA 5.010 5.010 4.703 0.307 RESID 148 (N): C 175.750 175.750 174.739 1.011 RESID 148 (N): CA 53.400 53.400 54.779 -1.379 RESID 148 (N): CB 41.900 41.900 39.828 2.072 RESID 148 (N): H 8.975 8.975 8.827 0.148 RESID 149 (Q): N 117.900 117.900 116.442 1.458 RESID 149 (Q): HA 4.936 4.936 4.572 0.364 RESID 149 (Q): C 178.280 178.280 174.039 4.241 RESID 149 (Q): CA 53.730 53.730 55.046 -1.316 RESID 149 (Q): CB 29.790 29.790 32.307 -2.517 RESID 149 (Q): H 7.430 7.430 7.416 0.014 RESID 150 (Y): N 121.060 121.060 119.069 1.991 RESID 150 (Y): HA 4.671 4.671 4.638 0.033 RESID 150 (Y): C 178.680 178.680 177.667 1.013 RESID 150 (Y): CA 57.930 57.930 59.015 -1.085 RESID 150 (Y): CB 38.860 38.860 40.103 -1.243 RESID 150 (Y): H 8.115 8.115 8.701 -0.586 RESID 151 (D): N 121.175 121.175 121.645 -0.470 RESID 151 (D): CA 57.000 57.000 56.855 0.145 RESID 151 (D): CB 42.000 42.000 40.712 1.288 RESID 152 (L): HA 4.590 4.590 4.674 -0.084 RESID 152 (L): C 178.300 178.300 177.414 0.886 RESID 152 (L): CA 54.788 54.788 55.414 -0.626 RESID 152 (L): CB 42.200 42.200 41.788 0.412 RESID 153 (S): N 116.170 116.170 118.087 -1.917 RESID 153 (S): HA 3.911 3.911 4.022 -0.111 RESID 153 (S): CA 63.400 63.400 62.101 1.299 RESID 153 (S): CB 63.200 63.200 63.050 0.150 RESID 153 (S): H 7.378 7.378 7.775 -0.397 RESID 154 (D): N 121.640 121.640 120.922 0.718 RESID 154 (D): HA 4.240 4.240 4.333 -0.093 RESID 154 (D): CA 59.300 59.300 57.594 1.706 RESID 154 (D): CB 40.000 40.000 40.948 -0.948 RESID 155 (E): HA 4.170 4.170 4.029 0.141 RESID 155 (E): C 179.420 179.420 178.919 0.501 RESID 155 (E): CA 59.200 59.200 59.361 -0.161 RESID 155 (E): CB 29.480 29.480 29.535 -0.055 RESID 156 (R): N 121.230 121.230 119.026 2.204 RESID 156 (R): HA 4.276 4.276 4.204 0.072 RESID 156 (R): C 177.350 177.350 179.406 -2.056 RESID 156 (R): CA 59.950 59.950 59.544 0.406 RESID 156 (R): CB 31.100 31.100 30.197 0.903 RESID 157 (I): N 118.190 118.190 119.126 -0.936 RESID 157 (I): HA 3.430 3.430 3.724 -0.294 RESID 157 (I): C 178.480 178.480 178.241 0.239 RESID 157 (I): CA 66.560 66.560 65.047 1.512 RESID 157 (I): CB 38.480 38.480 37.963 0.517 RESID 157 (I): H 8.705 8.705 8.016 0.689 RESID 158 (Q): N 119.975 119.975 120.982 -1.007 RESID 158 (Q): HA 3.956 3.956 3.898 0.058 RESID 158 (Q): C 178.730 178.730 178.219 0.511 RESID 158 (Q): CA 60.700 60.700 59.305 1.395 RESID 158 (Q): CB 28.482 28.482 28.340 0.142 RESID 158 (Q): H 8.262 8.262 8.566 -0.304 RESID 159 (S): N 115.466 115.466 115.201 0.265 RESID 159 (S): HA 4.446 4.446 4.288 0.158 RESID 159 (S): C 177.320 177.320 176.803 0.517 RESID 159 (S): CA 63.500 63.500 61.097 2.403 RESID 159 (S): CB 63.818 63.818 63.207 0.611 RESID 159 (S): H 8.440 8.440 8.194 0.246 RESID 160 (W): N 126.784 126.784 124.968 1.816 RESID 160 (W): HA 4.454 4.454 4.417 0.037 RESID 160 (W): C 177.934 177.934 177.768 0.166 RESID 160 (W): CA 62.745 62.745 62.231 0.514 RESID 160 (W): CB 29.350 29.350 29.379 -0.029 RESID 160 (W): H 9.243 9.243 7.701 1.542 RESID 161 (C): N 116.395 116.395 118.691 -2.296 RESID 161 (C): HA 3.886 3.886 3.811 0.075 RESID 161 (C): C 176.245 176.245 177.011 -0.766 RESID 161 (C): CA 65.300 65.300 64.738 0.562 RESID 161 (C): CB 27.723 27.723 27.022 0.701 RESID 161 (C): H 8.845 8.845 9.040 -0.195 RESID 162 (E): N 118.030 118.030 119.499 -1.469 RESID 162 (E): HA 3.920 3.920 3.874 0.046 RESID 162 (E): C 178.700 178.700 178.757 -0.057 RESID 162 (E): CA 59.800 59.800 59.475 0.325 RESID 162 (E): CB 29.500 29.500 29.254 0.246 RESID 163 (Q): N 120.650 120.650 119.655 0.995 RESID 163 (Q): HA 4.173 4.173 4.030 0.143 RESID 163 (Q): C 179.700 179.700 178.434 1.266 RESID 163 (Q): CA 59.688 59.688 58.944 0.744 RESID 163 (Q): CB 28.900 28.900 28.757 0.143 RESID 163 (Q): H 8.148 8.148 7.887 0.261 RESID 164 (I): N 114.836 114.836 117.439 -2.603 RESID 164 (I): HA 4.060 4.060 3.514 0.546 RESID 164 (I): C 178.676 178.676 177.474 1.202 RESID 164 (I): CA 66.160 66.160 64.499 1.661 RESID 164 (I): CB 37.630 37.630 37.240 0.390 RESID 164 (I): H 8.958 8.958 8.174 0.784 RESID 165 (L): N 123.700 123.700 119.781 3.919 RESID 165 (L): HA 4.100 4.100 4.029 0.071 RESID 165 (L): C 180.548 180.548 178.386 2.162 RESID 165 (L): CA 58.150 58.150 58.193 -0.043 RESID 165 (L): CB 41.130 41.130 41.437 -0.307 RESID 165 (L): H 7.830 7.830 7.793 0.037 RESID 166 (N): N 120.160 120.160 118.691 1.469 RESID 166 (N): HA 4.570 4.570 4.354 0.216 RESID 166 (N): C 175.690 175.690 177.522 -1.832 RESID 166 (N): CA 55.946 55.946 56.760 -0.814 RESID 166 (N): CB 38.480 38.480 38.205 0.275 RESID 166 (N): H 7.706 7.706 7.745 -0.039 RESID 167 (E): N 121.286 121.286 121.169 0.117 RESID 167 (E): HA 4.104 4.104 4.052 0.052 RESID 167 (E): C 180.520 180.520 179.154 1.366 RESID 167 (E): CA 59.920 59.920 59.159 0.761 RESID 167 (E): CB 30.925 30.925 29.526 1.399 RESID 168 (M): N 118.622 118.622 115.068 3.554 RESID 168 (M): HA 3.996 3.996 4.317 -0.321 RESID 168 (M): C 176.856 176.856 177.971 -1.115 RESID 168 (M): CA 59.500 59.500 58.788 0.712 RESID 168 (M): CB 33.700 33.700 32.631 1.069 RESID 168 (M): H 8.723 8.723 8.476 0.247 RESID 169 (A): N 121.760 121.760 123.423 -1.663 RESID 169 (A): HA 4.156 4.156 4.188 -0.032 RESID 169 (A): C 179.790 179.790 179.677 0.113 RESID 169 (A): CA 54.800 54.800 54.615 0.184 RESID 169 (A): CB 18.220 18.220 18.589 -0.369 RESID 169 (A): H 7.494 7.494 7.738 -0.244 RESID 170 (E): N 116.970 116.970 118.537 -1.567 RESID 170 (E): HA 4.091 4.091 4.048 0.043 RESID 170 (E): C 177.745 177.745 178.464 -0.719 RESID 170 (E): CA 58.000 58.000 58.807 -0.807 RESID 170 (E): CB 29.730 29.730 29.610 0.120 RESID 171 (H): N 118.150 118.150 117.103 1.047 RESID 171 (H): HA 4.470 4.470 4.362 0.108 RESID 171 (H): C 175.848 175.848 176.136 -0.288 RESID 171 (H): CA 57.600 57.600 58.172 -0.572 RESID 171 (H): CB 30.800 30.800 29.980 0.820 RESID 171 (H): H 7.717 7.717 7.918 -0.201 RESID 172 (Y): N 119.483 119.483 118.813 0.670 RESID 172 (Y): HA 4.591 4.591 4.236 0.355 RESID 172 (Y): C 174.590 174.590 176.023 -1.433 RESID 172 (Y): CA 57.813 57.813 59.029 -1.216 RESID 172 (Y): CB 38.900 38.900 39.089 -0.189 RESID 172 (Y): H 7.778 7.778 7.547 0.231 N HA C CA CB H RESID 3 (M): 3.861 0.397 -1.308 -0.067 -2.615 -0.295 RESID 4 (G): 6.321 ----- -1.167 -0.116 ----- 0.029 RESID 5 (L): 4.577 1.021 1.188 -0.068 0.859 0.370 RESID 6 (F): -0.024 -0.017 0.864 0.491 -0.557 0.104 RESID 7 (Y): 1.719 0.495 -2.397 -0.930 -0.217 0.125 RESID 8 (G): -0.580 ----- -0.572 -2.103 ----- -1.682 RESID 9 (S): 2.831 ----- 0.106 -0.753 ----- 1.735 RESID 17 (A): ----- -0.293 -1.493 -0.049 0.040 0.463 RESID 18 (A): -1.315 -0.224 -0.631 -0.147 0.131 -1.173 RESID 19 (E): -1.796 -0.388 -0.773 -0.214 -0.242 ----- RESID 20 (K): 0.313 0.260 -3.831 -2.252 0.502 ----- RESID 21 (I): ----- -0.192 -0.228 -0.128 0.178 -0.420 RESID 22 (R): -0.412 -0.365 -0.982 -0.001 -1.031 ----- RESID 23 (D): -0.607 -0.113 -0.407 0.199 -0.506 ----- RESID 24 (I): 1.713 -0.050 0.391 -0.371 0.305 0.107 RESID 25 (I): 3.859 -0.229 0.127 2.816 -1.090 0.471 RESID 26 (G): 3.939 ----- 1.227 -0.083 ----- 0.148 RESID 27 (P): ----- -0.117 0.172 0.808 -0.128 ----- RESID 28 (E): -0.351 0.019 0.052 -0.001 -0.576 ----- RESID 29 (L): 8.115 -0.094 0.523 0.914 0.628 0.353 RESID 30 (V): -1.825 -0.271 -1.618 0.374 0.720 -0.131 RESID 31 (T): 3.960 -0.404 -0.413 0.615 -0.625 -0.404 RESID 32 (L): 1.850 0.025 -0.636 -0.230 0.701 -0.030 RESID 33 (H): -3.197 -0.513 -1.904 0.381 1.477 0.126 RESID 34 (N): 2.000 -0.464 2.163 -0.510 0.225 0.330 RESID 35 (L): 2.506 0.114 -0.721 0.039 1.167 0.093 RESID 36 (K): 2.206 -0.267 -0.482 1.111 0.332 ----- RESID 37 (D): -0.554 0.019 -0.674 0.025 1.268 ----- RESID 38 (D): 0.697 -0.012 -0.898 -0.954 -0.287 ----- RESID 39 (S): -2.545 -0.013 0.338 -2.113 1.648 -0.321 RESID 40 (P): ----- -0.443 -1.245 -0.950 -0.371 ----- RESID 41 (K): 2.760 -0.293 1.072 -0.017 0.841 ----- RESID 42 (L): -2.296 -0.076 -0.013 0.102 0.985 0.004 RESID 43 (M): 1.694 -0.271 -0.721 1.206 0.928 -0.006 RESID 44 (E): -8.438 -0.327 -0.950 0.352 0.531 ----- RESID 45 (Q): -1.615 0.210 -1.201 -1.115 -0.350 0.064 RESID 46 (Y): -0.376 0.171 -0.707 0.408 3.162 -0.419 RESID 47 (D): -0.974 0.113 -0.249 -0.203 1.105 ----- RESID 48 (V): 1.465 0.117 -0.230 -1.376 2.471 -0.254 RESID 49 (L): 0.931 0.353 -0.090 -1.681 -0.723 0.621 RESID 50 (I): -2.764 1.059 1.131 -0.988 0.230 -0.032 RESID 51 (L): -0.935 1.811 -0.907 -0.061 -0.129 0.429 RESID 52 (G): -1.917 ----- 2.871 0.506 ----- 1.158 RESID 53 (I): 4.124 -0.182 1.726 -2.261 0.989 1.267 RESID 54 (P): ----- -0.014 -1.309 -0.499 0.408 ----- RESID 55 (T): -5.708 0.195 0.477 0.455 1.452 -1.119 RESID 56 (W): 1.961 ----- ----- -3.184 ----- 0.672 RESID 58 (F): ----- -0.172 1.801 -2.191 -0.244 ----- RESID 59 (G): -1.928 ----- ----- 0.742 ----- 0.434 RESID 60 (E): ----- ----- -0.002 ----- ----- ----- RESID 61 (I): 1.178 1.086 ----- -0.382 1.677 0.436 RESID 62 (Q): ----- ----- ----- ----- 1.258 ----- RESID 63 (E): ----- 0.098 -0.799 -0.139 0.029 ----- RESID 64 (D): 2.336 0.112 1.137 1.082 0.678 ----- RESID 65 (W): -0.899 -0.354 1.400 0.566 -1.600 -0.351 RESID 66 (E): -0.165 -0.422 0.031 0.342 -0.580 ----- RESID 67 (A): -2.864 0.055 0.688 -0.307 -0.083 -0.784 RESID 68 (V): -3.223 0.381 -0.436 -2.489 0.160 -0.252 RESID 69 (W): 1.318 0.106 1.835 -1.072 2.171 -0.155 RESID 70 (D): -1.974 0.343 0.602 -0.401 -1.194 ----- RESID 71 (Q): 3.038 -0.047 0.621 0.653 -0.672 0.113 RESID 72 (L): -2.136 -0.114 0.633 0.195 0.065 -0.157 RESID 73 (D): -1.161 -0.254 0.463 1.156 -1.338 ----- RESID 74 (D): -2.811 0.217 -0.865 -1.426 0.482 ----- RESID 75 (L): -2.043 0.116 0.262 -0.755 1.609 -0.430 RESID 76 (N): 1.838 0.217 0.584 -1.812 -1.206 0.897 RESID 77 (L): -0.102 -0.205 -1.239 -2.058 -0.382 0.438 RESID 78 (E): -0.781 -0.368 0.331 0.430 -0.121 ----- RESID 79 (G): -1.730 ----- 1.016 -0.269 ----- -0.091 RESID 80 (K): 0.372 0.008 -0.705 0.803 -0.529 ----- RESID 81 (I): 0.511 0.506 -0.784 -1.762 0.615 -0.466 RESID 82 (V): 2.033 0.076 -1.460 0.036 -0.889 -0.184 RESID 83 (A): 2.629 -0.073 -0.013 0.632 1.075 0.239 RESID 84 (L): 2.033 0.124 -0.044 -0.287 -0.815 1.237 RESID 85 (Y): -3.789 -0.311 -0.961 0.472 1.804 0.536 RESID 86 (G): 1.491 ----- -0.559 -0.021 ----- 0.414 RESID 87 (L): -0.278 0.196 2.691 0.367 0.683 -1.391 RESID 88 (G): 0.273 ----- -0.153 0.075 ----- 0.464 RESID 89 (D): 2.558 -0.251 -0.639 -0.298 -1.640 ----- RESID 90 (Q): -0.461 -0.519 -2.676 1.470 -0.045 0.223 RESID 91 (L): -2.010 0.304 0.970 0.264 -0.545 -1.436 RESID 92 (G): 4.875 ----- 0.151 -0.554 ----- 0.537 RESID 93 (Y): -1.441 0.683 0.778 -0.646 -1.195 -0.447 RESID 94 (G): 3.859 ----- 1.753 3.275 ----- -0.488 RESID 95 (E): 1.040 -0.037 -2.297 -0.665 -1.826 ----- RESID 96 (W): 1.537 0.500 0.531 2.201 2.414 0.221 RESID 97 (F): 2.550 0.243 ----- -1.494 0.386 -0.782 RESID 98 (L): ----- -0.858 0.797 2.587 -2.321 0.508 RESID 99 (D): 1.079 -0.329 1.685 1.801 -0.613 ----- RESID 100 (A): -1.721 -0.017 -0.251 0.460 1.390 0.992 RESID 101 (L): -1.871 -0.238 0.383 0.610 1.090 -0.958 RESID 102 (G): -2.103 ----- -0.002 0.490 ----- -0.237 RESID 103 (M): -0.801 0.025 1.576 -0.131 -0.504 0.180 RESID 104 (L): 2.960 -0.256 -0.331 0.832 -0.125 0.338 RESID 105 (H): -0.574 -0.364 0.647 0.729 -0.687 -0.156 RESID 106 (D): 1.121 0.490 0.949 0.808 -0.306 ----- RESID 107 (K): 2.393 0.036 -0.448 -0.237 -0.739 ----- RESID 108 (L): -1.960 -0.408 0.243 -0.204 -0.671 0.242 RESID 109 (S): 0.175 -0.084 -0.486 0.535 -0.178 -0.062 RESID 110 (T): -1.046 0.271 0.013 -1.534 -0.073 -0.908 RESID 111 (K): -0.726 0.077 0.193 -0.004 -1.517 ----- RESID 112 (G): -0.230 ----- 1.718 1.425 ----- 0.692 RESID 113 (V): -2.577 0.106 -0.417 -1.422 0.784 -0.289 RESID 114 (K): 1.908 0.121 0.189 0.222 -1.144 ----- RESID 115 (F): -0.013 0.281 1.341 1.853 0.941 0.037 RESID 116 (V): -0.516 0.088 0.077 -0.225 -0.280 0.212 RESID 117 (G): -1.890 ----- 1.581 2.427 ----- 1.771 RESID 118 (Y): 0.071 0.501 2.762 -3.777 -1.791 0.437 RESID 119 (W): 7.344 0.930 -0.916 -2.169 2.672 -0.130 RESID 120 (P): ----- 0.203 0.306 0.949 -0.209 ----- RESID 121 (T): -3.446 0.133 0.881 -2.111 1.158 -1.048 RESID 122 (E): 1.343 0.075 0.020 0.753 0.362 ----- RESID 123 (G): 1.706 ----- -0.460 0.060 ----- 0.344 RESID 124 (Y): -2.896 0.632 -0.159 -2.595 0.890 -0.048 RESID 125 (E): -0.591 0.142 -2.468 0.192 0.779 ----- RESID 126 (F): -1.579 -0.180 -0.239 0.124 -0.406 -0.302 RESID 127 (T): -7.024 0.053 0.514 -0.922 1.123 -1.688 RESID 128 (S): -2.466 -0.106 1.624 -0.949 1.649 -1.004 RESID 129 (P): ----- 0.259 0.351 -1.844 -0.007 ----- RESID 130 (K): 2.883 -0.006 1.354 0.785 -0.790 ----- RESID 131 (P): ----- 0.114 -1.912 1.345 0.546 ----- RESID 132 (V): 0.452 0.271 1.308 0.445 -0.930 -0.846 RESID 133 (I): 7.747 -0.120 0.533 0.901 0.733 0.377 RESID 134 (A): -0.739 0.032 1.116 -0.349 -0.095 -0.061 RESID 135 (D): 0.888 -0.080 -0.527 0.726 -0.203 ----- RESID 136 (G): 0.475 ----- -0.418 -0.156 ----- -0.348 RESID 137 (Q): -0.262 -0.306 1.154 1.214 0.463 0.070 RESID 138 (L): -0.485 0.565 1.589 -0.855 0.312 0.110 RESID 139 (F): -2.656 0.713 2.245 -1.786 3.978 0.838 RESID 140 (V): -12.089 0.198 -2.147 0.652 -0.594 -0.836 RESID 141 (G): 0.322 ----- -1.272 0.572 ----- -0.273 RESID 142 (L): -2.213 0.868 ----- 1.575 -4.604 -0.551 RESID 143 (A): ----- 0.412 0.043 -0.220 4.859 ----- RESID 144 (L): 0.186 0.339 -0.226 -1.085 0.909 0.429 RESID 145 (D): -2.719 0.208 1.131 0.393 -0.081 ----- RESID 147 (T): ----- -0.425 0.567 2.781 -0.929 0.082 RESID 148 (N): -3.171 0.307 1.011 -1.379 2.072 0.148 RESID 149 (Q): 1.458 0.364 4.241 -1.316 -2.517 0.014 RESID 150 (Y): 1.991 0.033 1.013 -1.085 -1.243 -0.586 RESID 151 (D): -0.470 ----- ----- 0.145 1.288 ----- RESID 152 (L): ----- -0.084 0.886 -0.626 0.412 ----- RESID 153 (S): -1.917 -0.111 ----- 1.299 0.150 -0.397 RESID 154 (D): 0.718 -0.093 ----- 1.706 -0.948 ----- RESID 155 (E): ----- 0.141 0.501 -0.161 -0.055 ----- RESID 156 (R): 2.204 0.072 -2.056 0.406 0.903 ----- RESID 157 (I): -0.936 -0.294 0.239 1.512 0.517 0.689 RESID 158 (Q): -1.007 0.058 0.511 1.395 0.142 -0.304 RESID 159 (S): 0.265 0.158 0.517 2.403 0.611 0.246 RESID 160 (W): 1.816 0.037 0.166 0.514 -0.029 1.542 RESID 161 (C): -2.296 0.075 -0.766 0.562 0.701 -0.195 RESID 162 (E): -1.469 0.046 -0.057 0.325 0.246 ----- RESID 163 (Q): 0.995 0.143 1.266 0.744 0.143 0.261 RESID 164 (I): -2.603 0.546 1.202 1.661 0.390 0.784 RESID 165 (L): 3.919 0.071 2.162 -0.043 -0.307 0.037 RESID 166 (N): 1.469 0.216 -1.832 -0.814 0.275 -0.039 RESID 167 (E): 0.117 0.052 1.366 0.761 1.399 ----- RESID 168 (M): 3.554 -0.321 -1.115 0.712 1.069 0.247 RESID 169 (A): -1.663 -0.032 0.113 0.184 -0.369 -0.244 RESID 170 (E): -1.567 0.043 -0.719 -0.807 0.120 ----- RESID 171 (H): 1.047 0.108 -0.288 -0.572 0.820 -0.201 RESID 172 (Y): 0.670 0.355 -1.433 -1.216 -0.189 0.231 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 145 Average Difference: -0.111 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 173 Average Difference: -0.068 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 153 Average Difference: -0.099 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 160 Average Difference: 0.027 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 143 Average Difference: -0.162 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 113 Average Difference: -0.021 +/- 0.637 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 118.856 4.110 RESID 2 (N): HA 5.175 5.175 5.113 0.062 RESID 2 (N): C 175.200 175.200 173.330 1.870 RESID 2 (N): CA 52.920 52.920 52.319 0.601 RESID 2 (N): CB 40.000 40.000 41.554 -1.554 RESID 2 (N): H 9.392 9.392 8.129 1.263 RESID 3 (M): N 120.660 120.660 117.102 3.558 RESID 3 (M): HA 5.565 5.565 5.214 0.351 RESID 3 (M): C 174.200 174.200 175.380 -1.180 RESID 3 (M): CA 54.550 54.550 54.522 0.028 RESID 3 (M): CB 34.100 34.100 36.599 -2.499 RESID 3 (M): H 8.745 8.745 8.881 -0.136 RESID 4 (G): N 115.792 115.792 109.270 6.522 RESID 4 (G): C 170.444 170.444 171.619 -1.175 RESID 4 (G): CA 42.887 42.887 42.818 0.069 RESID 4 (G): H 8.989 8.989 8.886 0.103 RESID 5 (L): N 131.175 131.175 125.871 5.304 RESID 5 (L): HA 6.322 6.322 5.232 1.090 RESID 5 (L): C 175.700 175.700 174.588 1.112 RESID 5 (L): CA 53.320 53.320 53.358 -0.038 RESID 5 (L): CB 44.700 44.700 43.620 1.080 RESID 5 (L): H 8.917 8.917 8.286 0.631 RESID 6 (F): N 125.990 125.990 125.452 0.538 RESID 6 (F): HA 5.738 5.738 5.534 0.204 RESID 6 (F): C 174.358 174.358 173.629 0.729 RESID 6 (F): CA 55.480 55.480 54.948 0.532 RESID 6 (F): CB 41.050 41.050 41.434 -0.384 RESID 6 (F): H 9.225 9.225 9.085 0.140 RESID 7 (Y): N 118.040 118.040 115.946 2.094 RESID 7 (Y): HA 5.929 5.929 5.615 0.314 RESID 7 (Y): C 171.690 171.690 174.328 -2.638 RESID 7 (Y): CA 55.460 55.460 56.377 -0.917 RESID 7 (Y): CB 40.800 40.800 40.417 0.383 RESID 7 (Y): H 8.235 8.235 8.018 0.217 RESID 8 (G): N 106.640 106.640 107.153 -0.513 RESID 8 (G): C 171.682 171.682 173.685 -2.003 RESID 8 (G): CA 44.050 44.050 43.683 0.367 RESID 8 (G): H 6.996 6.996 8.735 -1.739 RESID 9 (S): N 118.164 118.164 112.615 5.549 RESID 9 (S): C 174.560 174.560 173.737 0.823 RESID 9 (S): CA 57.140 57.140 58.983 -1.843 RESID 9 (S): H 9.680 9.680 8.851 0.829 RESID 17 (A): HA 3.630 3.630 3.892 -0.262 RESID 17 (A): C 177.740 177.740 178.650 -0.910 RESID 17 (A): CA 54.900 54.900 55.538 -0.638 RESID 17 (A): CB 17.790 17.790 17.843 -0.053 RESID 17 (A): H 8.055 8.055 7.709 0.346 RESID 18 (A): N 120.026 120.026 120.322 -0.296 RESID 18 (A): HA 3.713 3.713 3.736 -0.023 RESID 18 (A): C 179.040 179.040 179.465 -0.425 RESID 18 (A): CA 54.860 54.860 55.185 -0.325 RESID 18 (A): CB 18.200 18.200 17.349 0.851 RESID 18 (A): H 7.015 7.015 7.615 -0.600 RESID 19 (E): N 116.656 116.656 118.446 -1.790 RESID 19 (E): HA 3.580 3.580 4.021 -0.441 RESID 19 (E): C 178.487 178.487 179.008 -0.521 RESID 19 (E): CA 59.670 59.670 59.308 0.362 RESID 19 (E): CB 29.400 29.400 29.373 0.027 RESID 20 (K): N 120.100 120.100 119.515 0.585 RESID 20 (K): HA 4.346 4.346 4.096 0.250 RESID 20 (K): C 175.330 175.330 179.261 -3.931 RESID 20 (K): CA 57.100 57.100 59.342 -2.242 RESID 20 (K): CB 33.000 33.000 32.558 0.442 RESID 21 (I): HA 3.465 3.465 3.760 -0.295 RESID 21 (I): C 177.680 177.680 178.043 -0.363 RESID 21 (I): CA 65.640 65.640 65.534 0.106 RESID 21 (I): CB 38.030 38.030 37.904 0.126 RESID 21 (I): H 8.220 8.220 8.605 -0.385 RESID 22 (R): N 119.433 119.433 118.391 1.042 RESID 22 (R): HA 3.550 3.550 3.978 -0.428 RESID 22 (R): C 177.268 177.268 178.257 -0.989 RESID 22 (R): CA 59.760 59.760 59.371 0.389 RESID 22 (R): CB 28.900 28.900 29.480 -0.580 RESID 23 (D): N 118.945 118.945 119.439 -0.494 RESID 23 (D): HA 4.342 4.342 4.455 -0.113 RESID 23 (D): C 178.470 178.470 178.618 -0.148 RESID 23 (D): CA 57.450 57.450 57.139 0.311 RESID 23 (D): CB 40.370 40.370 40.898 -0.528 RESID 24 (I): N 121.200 121.200 119.267 1.933 RESID 24 (I): HA 3.734 3.734 3.839 -0.105 RESID 24 (I): C 178.297 178.297 177.938 0.359 RESID 24 (I): CA 64.500 64.500 64.492 0.008 RESID 24 (I): CB 38.740 38.740 38.561 0.179 RESID 24 (I): H 8.160 8.160 7.993 0.167 RESID 25 (I): N 121.166 121.166 117.860 3.306 RESID 25 (I): HA 3.643 3.643 3.861 -0.218 RESID 25 (I): C 176.825 176.825 176.810 0.015 RESID 25 (I): CA 65.890 65.890 63.372 2.518 RESID 25 (I): CB 37.750 37.750 38.852 -1.102 RESID 25 (I): H 8.480 8.480 8.008 0.472 RESID 26 (G): N 109.050 109.050 105.078 3.972 RESID 26 (G): C 173.800 173.800 172.625 1.175 RESID 26 (G): CA 44.400 44.400 44.492 -0.092 RESID 26 (G): H 7.945 7.945 7.872 0.073 RESID 27 (P): HA 4.363 4.363 4.355 0.008 RESID 27 (P): C 177.157 177.157 178.014 -0.857 RESID 27 (P): CA 64.530 64.530 63.916 0.614 RESID 27 (P): CB 32.000 32.000 31.904 0.096 RESID 28 (E): N 116.510 116.510 118.117 -1.607 RESID 28 (E): HA 4.260 4.260 4.214 0.046 RESID 28 (E): C 177.000 177.000 176.937 0.063 RESID 28 (E): CA 57.680 57.680 58.331 -0.651 RESID 28 (E): CB 28.620 28.620 28.870 -0.251 RESID 29 (L): N 120.334 120.334 113.144 7.190 RESID 29 (L): HA 4.650 4.650 4.758 -0.108 RESID 29 (L): C 175.676 175.676 174.692 0.984 RESID 29 (L): CA 55.924 55.924 54.429 1.495 RESID 29 (L): CB 44.880 44.880 43.485 1.395 RESID 29 (L): H 7.924 7.924 7.575 0.349 RESID 30 (V): N 118.900 118.900 119.903 -1.003 RESID 30 (V): HA 4.639 4.639 4.959 -0.320 RESID 30 (V): C 174.368 174.368 175.830 -1.462 RESID 30 (V): CA 61.110 61.110 60.859 0.251 RESID 30 (V): CB 34.500 34.500 35.710 -1.210 RESID 30 (V): H 7.486 7.486 7.209 0.277 RESID 31 (T): N 124.000 124.000 119.797 4.203 RESID 31 (T): HA 4.331 4.331 4.778 -0.447 RESID 31 (T): C 172.670 172.670 172.957 -0.287 RESID 31 (T): CA 61.784 61.784 61.139 0.645 RESID 31 (T): CB 70.483 70.483 71.388 -0.905 RESID 31 (T): H 7.947 7.947 8.491 -0.544 RESID 32 (L): N 127.408 127.408 125.349 2.059 RESID 32 (L): HA 4.637 4.637 4.438 0.199 RESID 32 (L): C 176.425 176.425 176.752 -0.327 RESID 32 (L): CA 54.760 54.760 55.202 -0.442 RESID 32 (L): CB 43.809 43.809 42.909 0.900 RESID 32 (L): H 8.614 8.614 8.547 0.067 RESID 33 (H): N 120.230 120.230 121.985 -1.755 RESID 33 (H): HA 4.420 4.420 4.671 -0.251 RESID 33 (H): C 171.914 171.914 173.943 -2.029 RESID 33 (H): CA 55.300 55.300 54.476 0.824 RESID 33 (H): CB 32.050 32.050 31.286 0.764 RESID 33 (H): H 9.130 9.130 8.881 0.249 RESID 34 (N): N 123.987 123.987 120.396 3.591 RESID 34 (N): HA 3.600 3.600 3.863 -0.263 RESID 34 (N): C 177.930 177.930 175.351 2.579 RESID 34 (N): CA 51.730 51.730 54.000 -2.270 RESID 34 (N): CB 38.747 38.747 38.706 0.041 RESID 34 (N): H 8.759 8.759 8.220 0.539 RESID 35 (L): N 128.751 128.751 124.823 3.928 RESID 35 (L): HA 4.290 4.290 4.168 0.122 RESID 35 (L): C 177.363 177.363 178.353 -0.990 RESID 35 (L): CA 56.550 56.550 56.475 0.075 RESID 35 (L): CB 42.762 42.762 41.866 0.896 RESID 35 (L): H 8.758 8.758 8.808 -0.050 RESID 36 (K): N 120.870 120.870 118.703 2.167 RESID 36 (K): HA 3.933 3.933 4.045 -0.112 RESID 36 (K): C 176.540 176.540 177.710 -1.170 RESID 36 (K): CA 59.260 59.260 58.391 0.869 RESID 36 (K): CB 32.800 32.800 32.370 0.430 RESID 37 (D): N 115.288 115.288 118.241 -2.953 RESID 37 (D): HA 4.747 4.747 4.497 0.250 RESID 37 (D): C 175.500 175.500 176.454 -0.954 RESID 37 (D): CA 54.805 54.805 55.874 -1.069 RESID 37 (D): CB 44.650 44.650 42.012 2.638 RESID 38 (D): N 121.550 121.550 116.161 5.389 RESID 38 (D): HA 4.865 4.865 4.918 -0.053 RESID 38 (D): C 174.895 174.895 174.600 0.295 RESID 38 (D): CA 52.840 52.840 53.043 -0.203 RESID 38 (D): CB 42.240 42.240 44.679 -2.439 RESID 39 (S): N 115.170 115.170 116.896 -1.726 RESID 39 (S): HA 4.600 4.600 4.706 -0.106 RESID 39 (S): C 174.930 174.930 174.123 0.807 RESID 39 (S): CA 54.786 54.786 57.562 -2.776 RESID 39 (S): CB 64.840 64.840 63.429 1.411 RESID 39 (S): H 8.330 8.330 8.478 -0.148 RESID 40 (P): HA 4.000 4.000 4.448 -0.448 RESID 40 (P): C 176.620 176.620 177.996 -1.376 RESID 40 (P): CA 63.870 63.870 65.003 -1.133 RESID 40 (P): CB 31.360 31.360 31.789 -0.429 RESID 41 (K): N 120.913 120.913 117.803 3.110 RESID 41 (K): HA 3.896 3.896 4.207 -0.311 RESID 41 (K): C 179.580 179.580 178.545 1.035 RESID 41 (K): CA 58.000 58.000 57.907 0.093 RESID 41 (K): CB 32.100 32.100 31.258 0.842 RESID 42 (L): N 118.206 118.206 120.758 -2.552 RESID 42 (L): HA 4.025 4.025 4.036 -0.011 RESID 42 (L): C 178.630 178.630 178.569 0.061 RESID 42 (L): CA 57.030 57.030 57.086 -0.056 RESID 42 (L): CB 41.820 41.820 40.770 1.050 RESID 42 (L): H 7.598 7.598 7.597 0.001 RESID 43 (M): N 118.913 118.913 116.921 1.992 RESID 43 (M): HA 3.760 3.760 4.170 -0.410 RESID 43 (M): C 177.710 177.710 178.073 -0.363 RESID 43 (M): CA 59.864 59.864 58.485 1.379 RESID 43 (M): CB 32.680 32.680 31.893 0.787 RESID 43 (M): H 8.180 8.180 8.063 0.117 RESID 44 (E): N 110.906 110.906 118.404 -7.498 RESID 44 (E): HA 3.732 3.732 4.099 -0.367 RESID 44 (E): C 178.120 178.120 179.061 -0.941 RESID 44 (E): CA 59.450 59.450 58.963 0.487 RESID 44 (E): CB 29.800 29.800 29.497 0.303 RESID 45 (Q): N 115.770 115.770 117.888 -2.118 RESID 45 (Q): HA 4.190 4.190 3.968 0.222 RESID 45 (Q): C 175.480 175.480 176.445 -0.965 RESID 45 (Q): CA 56.100 56.100 57.333 -1.232 RESID 45 (Q): CB 28.490 28.490 28.769 -0.279 RESID 45 (Q): H 7.517 7.517 7.500 0.017 RESID 46 (Y): N 117.840 117.840 117.337 0.503 RESID 46 (Y): HA 4.660 4.660 4.511 0.149 RESID 46 (Y): C 175.480 175.480 176.695 -1.215 RESID 46 (Y): CA 58.827 58.827 58.210 0.617 RESID 46 (Y): CB 41.720 41.720 38.533 3.187 RESID 46 (Y): H 6.955 6.955 7.396 -0.441 RESID 47 (D): N 121.540 121.540 122.633 -1.093 RESID 47 (D): HA 4.696 4.696 4.534 0.162 RESID 47 (D): C 175.677 175.677 175.966 -0.289 RESID 47 (D): CA 56.812 56.812 57.028 -0.216 RESID 47 (D): CB 42.978 42.978 41.536 1.442 RESID 48 (V): N 118.666 118.666 117.162 1.504 RESID 48 (V): HA 5.057 5.057 4.911 0.146 RESID 48 (V): C 174.180 174.180 174.489 -0.309 RESID 48 (V): CA 60.000 60.000 60.712 -0.712 RESID 48 (V): CB 36.200 36.200 32.996 3.204 RESID 48 (V): H 7.631 7.631 8.202 -0.571 RESID 49 (L): N 128.300 128.300 128.769 -0.469 RESID 49 (L): HA 5.600 5.600 5.102 0.498 RESID 49 (L): C 174.810 174.810 174.971 -0.161 RESID 49 (L): CA 52.230 52.230 53.879 -1.649 RESID 49 (L): CB 45.400 45.400 45.459 -0.059 RESID 49 (L): H 9.469 9.469 8.918 0.551 RESID 50 (I): N 124.400 124.400 127.400 -3.000 RESID 50 (I): HA 5.650 5.650 4.665 0.985 RESID 50 (I): C 175.286 175.286 174.499 0.787 RESID 50 (I): CA 59.900 59.900 61.406 -1.506 RESID 50 (I): CB 40.200 40.200 39.517 0.683 RESID 50 (I): H 9.213 9.213 9.218 -0.005 RESID 51 (L): N 127.410 127.410 127.899 -0.489 RESID 51 (L): HA 6.070 6.070 4.027 2.043 RESID 51 (L): C 174.540 174.540 175.858 -1.318 RESID 51 (L): CA 52.950 52.950 53.105 -0.155 RESID 51 (L): CB 43.190 43.190 43.627 -0.437 RESID 51 (L): H 9.256 9.256 9.042 0.214 RESID 52 (G): N 108.290 108.290 110.010 -1.720 RESID 52 (G): C 174.330 174.330 171.979 2.351 RESID 52 (G): CA 44.040 44.040 44.274 -0.234 RESID 52 (G): H 8.949 8.949 7.989 0.960 RESID 53 (I): N 124.912 124.912 119.229 5.683 RESID 53 (I): HA 4.175 4.175 4.526 -0.351 RESID 53 (I): C 174.470 174.470 173.374 1.096 RESID 53 (I): CA 55.850 55.850 57.806 -1.956 RESID 53 (I): CB 42.800 42.800 42.224 0.576 RESID 53 (I): H 8.612 8.612 7.696 0.916 RESID 54 (P): HA 4.812 4.812 4.515 0.297 RESID 54 (P): C 174.565 174.565 177.074 -2.509 RESID 54 (P): CA 61.850 61.850 63.098 -1.248 RESID 54 (P): CB 32.400 32.400 30.086 2.314 RESID 55 (T): N 116.040 116.040 112.527 3.513 RESID 55 (T): HA 4.522 4.522 3.499 1.023 RESID 55 (T): C 173.990 173.990 173.343 0.647 RESID 55 (T): CA 62.845 62.845 65.152 -2.307 RESID 55 (T): CB 70.795 70.795 68.171 2.624 RESID 55 (T): H 7.663 7.663 8.101 -0.438 RESID 56 (W): N 130.540 130.540 118.527 12.013 RESID 56 (W): CA 54.800 54.800 54.668 0.132 RESID 56 (W): H 9.075 9.075 7.878 1.198 RESID 58 (F): HA 4.540 4.540 2.194 2.346 RESID 58 (F): C 177.070 177.070 174.793 2.277 RESID 58 (F): CA 55.460 55.460 57.439 -1.979 RESID 58 (F): CB 41.200 41.200 37.481 3.719 RESID 59 (G): N 109.796 109.796 105.308 4.488 RESID 59 (G): CA 45.763 45.763 45.928 -0.165 RESID 59 (G): H 8.392 8.392 7.791 0.601 RESID 60 (E): C 175.660 175.660 175.006 0.654 RESID 61 (I): N 122.380 122.380 121.277 1.103 RESID 61 (I): HA 4.440 4.440 3.738 0.702 RESID 61 (I): CA 62.100 62.100 62.740 -0.640 RESID 61 (I): CB 38.750 38.750 37.759 0.991 RESID 61 (I): H 8.436 8.436 8.542 -0.106 RESID 62 (Q): CB 30.570 30.570 29.199 1.371 RESID 63 (E): HA 4.030 4.030 3.951 0.079 RESID 63 (E): C 177.134 177.134 177.981 -0.847 RESID 63 (E): CA 60.520 60.520 60.311 0.209 RESID 63 (E): CB 29.650 29.650 29.518 0.132 RESID 64 (D): N 119.630 119.630 117.976 1.654 RESID 64 (D): HA 4.592 4.592 4.496 0.096 RESID 64 (D): C 178.680 178.680 177.633 1.047 RESID 64 (D): CA 57.823 57.823 56.734 1.089 RESID 64 (D): CB 41.100 41.100 40.327 0.773 RESID 65 (W): N 120.535 120.535 121.847 -1.312 RESID 65 (W): HA 4.325 4.325 4.672 -0.347 RESID 65 (W): C 178.684 178.684 177.245 1.439 RESID 65 (W): CA 60.500 60.500 60.393 0.107 RESID 65 (W): CB 30.100 30.100 31.648 -1.548 RESID 65 (W): H 7.416 7.416 7.915 -0.499 RESID 66 (E): N 120.760 120.760 120.814 -0.054 RESID 66 (E): HA 3.820 3.820 4.242 -0.422 RESID 66 (E): C 178.860 178.860 178.921 -0.061 RESID 66 (E): CA 60.100 60.100 59.817 0.283 RESID 66 (E): CB 29.010 29.010 29.660 -0.650 RESID 67 (A): N 118.972 118.972 121.898 -2.926 RESID 67 (A): HA 4.247 4.247 4.222 0.025 RESID 67 (A): C 179.610 179.610 179.023 0.587 RESID 67 (A): CA 54.600 54.600 54.955 -0.355 RESID 67 (A): CB 18.788 18.788 18.859 -0.071 RESID 67 (A): H 7.690 7.690 8.476 -0.786 RESID 68 (V): N 107.530 107.530 111.547 -4.017 RESID 68 (V): HA 4.710 4.710 4.289 0.421 RESID 68 (V): C 176.800 176.800 177.358 -0.558 RESID 68 (V): CA 60.060 60.060 62.758 -2.698 RESID 68 (V): CB 32.600 32.600 32.196 0.404 RESID 68 (V): H 7.240 7.240 7.524 -0.284 RESID 69 (W): N 126.960 126.960 124.990 1.970 RESID 69 (W): HA 4.182 4.182 3.993 0.189 RESID 69 (W): C 178.640 178.640 176.831 1.809 RESID 69 (W): CA 61.300 61.300 62.748 -1.448 RESID 69 (W): CB 31.570 31.570 29.523 2.047 RESID 69 (W): H 7.810 7.810 8.173 -0.363 RESID 70 (D): N 114.644 114.644 116.444 -1.800 RESID 70 (D): HA 4.519 4.519 4.160 0.359 RESID 70 (D): C 178.685 178.685 178.263 0.422 RESID 70 (D): CA 56.000 56.000 56.478 -0.478 RESID 70 (D): CB 39.810 39.810 40.968 -1.158 RESID 71 (Q): N 120.100 120.100 116.949 3.151 RESID 71 (Q): HA 4.190 4.190 4.235 -0.045 RESID 71 (Q): C 178.870 178.870 178.176 0.694 RESID 71 (Q): CA 57.617 57.617 57.074 0.543 RESID 71 (Q): CB 28.820 28.820 29.541 -0.722 RESID 71 (Q): H 7.980 7.980 7.922 0.058 RESID 72 (L): N 117.535 117.535 119.958 -2.423 RESID 72 (L): HA 3.797 3.797 3.929 -0.132 RESID 72 (L): C 178.308 178.308 177.922 0.386 RESID 72 (L): CA 57.340 57.340 57.002 0.338 RESID 72 (L): CB 41.700 41.700 41.454 0.246 RESID 72 (L): H 7.435 7.435 7.658 -0.223 RESID 73 (D): N 115.534 115.534 117.473 -1.939 RESID 73 (D): HA 4.150 4.150 4.371 -0.221 RESID 73 (D): C 177.553 177.553 176.725 0.828 RESID 73 (D): CA 57.350 57.350 56.103 1.247 RESID 73 (D): CB 40.040 40.040 41.621 -1.581 RESID 74 (D): N 117.300 117.300 120.144 -2.844 RESID 74 (D): HA 4.706 4.706 4.464 0.242 RESID 74 (D): C 176.424 176.424 177.253 -0.829 RESID 74 (D): CA 54.170 54.170 55.591 -1.421 RESID 74 (D): CB 41.820 41.820 41.297 0.523 RESID 75 (L): N 118.500 118.500 120.071 -1.571 RESID 75 (L): HA 4.295 4.295 4.175 0.120 RESID 75 (L): C 176.800 176.800 176.598 0.202 RESID 75 (L): CA 54.400 54.400 55.106 -0.706 RESID 75 (L): CB 43.280 43.280 41.868 1.412 RESID 75 (L): H 6.966 6.966 7.311 -0.345 RESID 76 (N): N 123.040 123.040 120.441 2.599 RESID 76 (N): HA 4.862 4.862 4.632 0.230 RESID 76 (N): C 174.927 174.927 174.754 0.173 RESID 76 (N): CA 51.881 51.881 53.562 -1.681 RESID 76 (N): CB 37.510 37.510 38.559 -1.049 RESID 76 (N): H 9.882 9.882 8.980 0.902 RESID 77 (L): N 123.614 123.614 123.480 0.134 RESID 77 (L): HA 4.370 4.370 4.554 -0.184 RESID 77 (L): C 175.110 175.110 176.636 -1.526 RESID 77 (L): CA 52.200 52.200 54.111 -1.911 RESID 77 (L): CB 42.786 42.786 42.830 -0.044 RESID 77 (L): H 8.700 8.700 8.046 0.654 RESID 78 (E): N 120.822 120.822 121.550 -0.728 RESID 78 (E): HA 3.900 3.900 4.242 -0.342 RESID 78 (E): C 178.670 178.670 178.048 0.622 RESID 78 (E): CA 58.700 58.700 58.001 0.699 RESID 78 (E): CB 29.467 29.467 29.453 0.014 RESID 79 (G): N 113.160 113.160 112.978 0.182 RESID 79 (G): C 174.523 174.523 174.099 0.424 RESID 79 (G): CA 45.420 45.420 45.345 0.075 RESID 79 (G): H 8.450 8.450 8.515 -0.065 RESID 80 (K): N 120.283 120.283 120.616 -0.333 RESID 80 (K): HA 4.358 4.358 4.320 0.038 RESID 80 (K): C 175.304 175.304 176.193 -0.889 RESID 80 (K): CA 56.890 56.890 56.063 0.827 RESID 80 (K): CB 33.120 33.120 33.893 -0.773 RESID 81 (I): N 122.288 122.288 122.278 0.010 RESID 81 (I): HA 4.806 4.806 4.465 0.341 RESID 81 (I): C 174.750 174.750 175.657 -0.907 RESID 81 (I): CA 59.820 59.820 61.666 -1.846 RESID 81 (I): CB 38.850 38.850 38.258 0.592 RESID 81 (I): H 7.405 7.405 8.146 -0.741 RESID 82 (V): N 127.793 127.793 126.103 1.690 RESID 82 (V): HA 5.280 5.280 5.254 0.026 RESID 82 (V): C 172.680 172.680 174.102 -1.422 RESID 82 (V): CA 60.100 60.100 60.117 -0.017 RESID 82 (V): CB 35.280 35.280 36.275 -0.995 RESID 82 (V): H 8.800 8.800 8.976 -0.176 RESID 83 (A): N 130.911 130.911 127.507 3.404 RESID 83 (A): HA 5.389 5.389 5.187 0.202 RESID 83 (A): C 175.870 175.870 175.600 0.270 RESID 83 (A): CA 50.000 50.000 49.851 0.149 RESID 83 (A): CB 23.722 23.722 23.005 0.717 RESID 83 (A): H 9.252 9.252 9.056 0.196 RESID 84 (L): N 124.269 124.269 122.968 1.301 RESID 84 (L): HA 5.508 5.508 4.875 0.633 RESID 84 (L): C 175.490 175.490 175.261 0.229 RESID 84 (L): CA 53.670 53.670 54.437 -0.767 RESID 84 (L): CB 45.000 45.000 44.285 0.715 RESID 84 (L): H 10.378 10.378 9.231 1.147 RESID 85 (Y): N 115.826 115.826 122.748 -6.922 RESID 85 (Y): HA 4.950 4.950 4.661 0.289 RESID 85 (Y): C 172.661 172.661 175.906 -3.245 RESID 85 (Y): CA 55.853 55.853 56.099 -0.246 RESID 85 (Y): CB 43.200 43.200 42.065 1.135 RESID 85 (Y): H 9.200 9.200 9.148 0.052 RESID 86 (G): N 106.802 106.802 107.932 -1.130 RESID 86 (G): C 170.348 170.348 171.224 -0.876 RESID 86 (G): CA 44.687 44.687 44.785 -0.098 RESID 86 (G): H 8.752 8.752 8.092 0.660 RESID 87 (L): N 120.860 120.860 123.849 -2.989 RESID 87 (L): HA 5.476 5.476 5.147 0.329 RESID 87 (L): C 177.720 177.720 175.284 2.436 RESID 87 (L): CA 52.630 52.630 52.353 0.277 RESID 87 (L): CB 45.900 45.900 45.238 0.662 RESID 87 (L): H 6.320 6.320 8.091 -1.771 RESID 88 (G): N 109.910 109.910 110.482 -0.572 RESID 88 (G): C 171.386 171.386 171.303 0.083 RESID 88 (G): CA 45.710 45.710 45.749 -0.039 RESID 88 (G): H 8.320 8.320 8.087 0.233 RESID 89 (D): N 121.580 121.580 117.692 3.888 RESID 89 (D): HA 5.190 5.190 5.023 0.167 RESID 89 (D): C 176.608 176.608 176.351 0.257 RESID 89 (D): CA 52.200 52.200 52.796 -0.596 RESID 89 (D): CB 41.900 41.900 43.163 -1.263 RESID 90 (Q): N 123.900 123.900 123.657 0.243 RESID 90 (Q): HA 3.645 3.645 4.144 -0.499 RESID 90 (Q): C 173.523 173.523 176.147 -2.624 RESID 90 (Q): CA 58.706 58.706 57.936 0.770 RESID 90 (Q): CB 28.800 28.800 28.439 0.361 RESID 90 (Q): H 8.726 8.726 8.861 -0.135 RESID 91 (L): N 117.080 117.080 120.317 -3.237 RESID 91 (L): HA 4.470 4.470 4.233 0.237 RESID 91 (L): C 179.840 179.840 178.986 0.854 RESID 91 (L): CA 55.800 55.800 55.804 -0.004 RESID 91 (L): CB 41.640 41.640 42.141 -0.501 RESID 91 (L): H 7.092 7.092 8.710 -1.618 RESID 92 (G): N 110.460 110.460 106.193 4.267 RESID 92 (G): C 174.824 174.824 175.040 -0.216 RESID 92 (G): CA 46.390 46.390 47.273 -0.883 RESID 92 (G): H 9.243 9.243 8.733 0.510 RESID 93 (Y): N 118.140 118.140 119.687 -1.547 RESID 93 (Y): HA 5.173 5.173 4.664 0.509 RESID 93 (Y): C 177.805 177.805 177.159 0.646 RESID 93 (Y): CA 57.430 57.430 58.651 -1.221 RESID 93 (Y): CB 39.300 39.300 40.709 -1.409 RESID 93 (Y): H 7.252 7.252 7.654 -0.402 RESID 94 (G): N 112.455 112.455 108.565 3.890 RESID 94 (G): C 177.740 177.740 175.766 1.974 RESID 94 (G): CA 49.880 49.880 46.029 3.851 RESID 94 (G): H 8.154 8.154 8.826 -0.672 RESID 95 (E): N 123.040 123.040 120.285 2.755 RESID 95 (E): HA 4.000 4.000 3.992 0.008 RESID 95 (E): C 175.145 175.145 176.927 -1.782 RESID 95 (E): CA 57.950 57.950 58.490 -0.540 RESID 95 (E): CB 27.400 27.400 29.404 -2.004 RESID 96 (W): N 118.000 118.000 116.856 1.144 RESID 96 (W): HA 5.213 5.213 4.892 0.321 RESID 96 (W): C 176.616 176.616 175.733 0.883 RESID 96 (W): CA 57.120 57.120 54.377 2.743 RESID 96 (W): CB 29.970 29.970 27.571 2.399 RESID 96 (W): H 7.785 7.785 7.642 0.143 RESID 97 (F): N 123.268 123.268 122.264 1.004 RESID 97 (F): HA 4.660 4.660 4.088 0.572 RESID 97 (F): CA 58.742 58.742 59.717 -0.975 RESID 97 (F): CB 40.835 40.835 39.523 1.312 RESID 97 (F): H 7.054 7.054 7.635 -0.581 RESID 98 (L): HA 3.440 3.440 3.391 0.049 RESID 98 (L): C 176.613 176.613 177.159 -0.546 RESID 98 (L): CA 56.000 56.000 54.894 1.106 RESID 98 (L): CB 38.600 38.600 39.187 -0.587 RESID 98 (L): H 8.584 8.584 8.133 0.451 RESID 99 (D): N 123.268 123.268 120.359 2.909 RESID 99 (D): HA 3.965 3.965 4.176 -0.211 RESID 99 (D): C 178.876 178.876 176.973 1.903 RESID 99 (D): CA 59.260 59.260 57.136 2.124 RESID 99 (D): CB 40.350 40.350 40.834 -0.484 RESID 100 (A): N 119.124 119.124 120.374 -1.250 RESID 100 (A): HA 3.822 3.822 4.125 -0.303 RESID 100 (A): C 178.490 178.490 179.060 -0.570 RESID 100 (A): CA 55.100 55.100 53.684 1.415 RESID 100 (A): CB 19.700 19.700 18.082 1.618 RESID 100 (A): H 8.400 8.400 8.058 0.342 RESID 101 (L): N 118.687 118.687 120.888 -2.201 RESID 101 (L): HA 3.674 3.674 4.046 -0.372 RESID 101 (L): C 179.050 179.050 178.565 0.485 RESID 101 (L): CA 57.800 57.800 57.230 0.570 RESID 101 (L): CB 42.650 42.650 41.637 1.013 RESID 101 (L): H 6.518 6.518 7.670 -1.152 RESID 102 (G): N 104.410 104.410 106.458 -2.048 RESID 102 (G): C 176.056 176.056 175.843 0.213 RESID 102 (G): CA 47.750 47.750 47.219 0.531 RESID 102 (G): H 7.712 7.712 7.751 -0.039 RESID 103 (M): N 120.550 120.550 121.852 -1.302 RESID 103 (M): HA 4.256 4.256 4.377 -0.121 RESID 103 (M): C 179.650 179.650 178.446 1.204 RESID 103 (M): CA 59.450 59.450 59.508 -0.058 RESID 103 (M): CB 32.300 32.300 32.828 -0.528 RESID 103 (M): H 8.485 8.485 7.577 0.908 RESID 104 (L): N 123.480 123.480 120.513 2.967 RESID 104 (L): HA 4.061 4.061 4.344 -0.283 RESID 104 (L): C 177.750 177.750 178.745 -0.995 RESID 104 (L): CA 58.100 58.100 57.662 0.438 RESID 104 (L): CB 41.450 41.450 41.369 0.081 RESID 104 (L): H 8.392 8.392 8.200 0.192 RESID 105 (H): N 119.570 119.570 119.692 -0.122 RESID 105 (H): HA 3.852 3.852 4.203 -0.351 RESID 105 (H): C 177.550 177.550 177.034 0.516 RESID 105 (H): CA 61.000 61.000 60.499 0.501 RESID 105 (H): CB 28.820 28.820 29.932 -1.112 RESID 105 (H): H 8.247 8.247 8.620 -0.373 RESID 106 (D): N 119.780 119.780 119.338 0.442 RESID 106 (D): HA 4.333 4.333 4.316 0.017 RESID 106 (D): C 179.410 179.410 178.394 1.016 RESID 106 (D): CA 57.800 57.800 57.140 0.660 RESID 106 (D): CB 40.600 40.600 41.203 -0.603 RESID 107 (K): N 121.660 121.660 118.463 3.197 RESID 107 (K): HA 4.100 4.100 4.068 0.032 RESID 107 (K): C 178.316 178.316 178.107 0.209 RESID 107 (K): CA 58.750 58.750 58.834 -0.084 RESID 107 (K): CB 31.850 31.850 32.523 -0.673 RESID 108 (L): N 116.050 116.050 117.161 -1.111 RESID 108 (L): HA 4.010 4.010 4.458 -0.448 RESID 108 (L): C 179.050 179.050 178.727 0.323 RESID 108 (L): CA 56.240 56.240 55.790 0.450 RESID 108 (L): CB 41.800 41.800 42.663 -0.863 RESID 108 (L): H 8.072 8.072 7.700 0.372 RESID 109 (S): N 116.280 116.280 116.634 -0.354 RESID 109 (S): HA 4.300 4.300 4.347 -0.047 RESID 109 (S): C 175.848 175.848 176.224 -0.376 RESID 109 (S): CA 62.410 62.410 61.752 0.658 RESID 109 (S): CB 62.850 62.850 63.137 -0.287 RESID 109 (S): H 8.366 8.366 7.976 0.390 RESID 110 (T): N 110.416 110.416 111.513 -1.097 RESID 110 (T): HA 4.614 4.614 4.327 0.287 RESID 110 (T): C 175.675 175.675 175.101 0.574 RESID 110 (T): CA 62.030 62.030 63.876 -1.846 RESID 110 (T): CB 68.810 68.810 68.652 0.158 RESID 110 (T): H 7.185 7.185 8.074 -0.889 RESID 111 (K): N 120.090 120.090 120.480 -0.390 RESID 111 (K): HA 4.513 4.513 4.435 0.078 RESID 111 (K): C 176.814 176.814 176.581 0.233 RESID 111 (K): CA 55.730 55.730 55.660 0.070 RESID 111 (K): CB 30.930 30.930 32.440 -1.510 RESID 112 (G): N 107.540 107.540 108.103 -0.563 RESID 112 (G): C 176.223 176.223 174.326 1.897 RESID 112 (G): CA 46.926 46.926 45.518 1.408 RESID 112 (G): H 8.315 8.315 7.624 0.691 RESID 113 (V): N 113.536 113.536 115.917 -2.381 RESID 113 (V): HA 4.494 4.494 4.321 0.173 RESID 113 (V): C 174.560 174.560 175.081 -0.521 RESID 113 (V): CA 59.550 59.550 61.048 -1.498 RESID 113 (V): CB 32.800 32.800 32.309 0.491 RESID 113 (V): H 6.835 6.835 7.028 -0.193 RESID 114 (K): N 122.920 122.920 121.534 1.386 RESID 114 (K): HA 4.494 4.494 4.399 0.095 RESID 114 (K): C 174.925 174.925 174.919 0.006 RESID 114 (K): CA 54.280 54.280 54.169 0.111 RESID 114 (K): CB 33.630 33.630 33.846 -0.216 RESID 115 (F): N 123.140 123.140 124.309 -1.169 RESID 115 (F): HA 5.700 5.700 5.373 0.327 RESID 115 (F): C 177.580 177.580 176.221 1.359 RESID 115 (F): CA 58.677 58.677 57.691 0.986 RESID 115 (F): CB 41.120 41.120 40.183 0.937 RESID 115 (F): H 8.506 8.506 8.623 -0.117 RESID 116 (V): N 115.737 115.737 114.762 0.975 RESID 116 (V): HA 4.478 4.478 4.592 -0.114 RESID 116 (V): C 175.300 175.300 175.722 -0.422 RESID 116 (V): CA 58.877 58.877 59.444 -0.567 RESID 116 (V): CB 34.120 34.120 34.794 -0.674 RESID 116 (V): H 8.860 8.860 8.232 0.628 RESID 117 (G): N 108.137 108.137 111.038 -2.901 RESID 117 (G): C 176.110 176.110 174.306 1.804 RESID 117 (G): CA 47.500 47.500 44.982 2.518 RESID 117 (G): H 9.838 9.838 8.669 1.169 RESID 118 (Y): N 120.380 120.380 120.026 0.354 RESID 118 (Y): HA 4.970 4.970 4.432 0.538 RESID 118 (Y): C 177.630 177.630 175.020 2.610 RESID 118 (Y): CA 55.800 55.800 59.373 -3.573 RESID 118 (Y): CB 35.970 35.970 37.566 -1.596 RESID 118 (Y): H 8.652 8.652 8.326 0.326 RESID 119 (W): N 126.040 126.040 118.826 7.214 RESID 119 (W): HA 6.021 6.021 5.101 0.920 RESID 119 (W): C 173.000 173.000 174.048 -1.048 RESID 119 (W): CA 53.820 53.820 55.900 -2.080 RESID 119 (W): CB 36.050 36.050 33.464 2.586 RESID 119 (W): H 8.070 8.070 8.252 -0.182 RESID 120 (P): HA 4.784 4.784 4.618 0.166 RESID 120 (P): C 176.870 176.870 176.809 0.061 RESID 120 (P): CA 63.780 63.780 63.103 0.677 RESID 120 (P): CB 31.990 31.990 32.429 -0.439 RESID 121 (T): N 109.310 109.310 113.009 -3.699 RESID 121 (T): HA 4.073 4.073 3.896 0.177 RESID 121 (T): C 176.324 176.324 175.586 0.738 RESID 121 (T): CA 61.250 61.250 63.962 -2.712 RESID 121 (T): CB 69.730 69.730 68.814 0.916 RESID 121 (T): H 7.370 7.370 8.106 -0.736 RESID 122 (E): N 123.937 123.937 122.535 1.402 RESID 122 (E): HA 4.224 4.224 4.145 0.079 RESID 122 (E): C 177.737 177.737 177.697 0.040 RESID 122 (E): CA 58.200 58.200 57.762 0.438 RESID 122 (E): CB 29.800 29.800 29.548 0.252 RESID 123 (G): N 114.563 114.563 111.914 2.649 RESID 123 (G): C 173.783 173.783 174.600 -0.817 RESID 123 (G): CA 45.380 45.380 45.262 0.118 RESID 123 (G): H 9.144 9.144 8.712 0.432 RESID 124 (Y): N 118.800 118.800 121.068 -2.268 RESID 124 (Y): HA 5.218 5.218 4.466 0.752 RESID 124 (Y): C 175.673 175.673 175.513 0.160 RESID 124 (Y): CA 56.950 56.950 57.941 -0.991 RESID 124 (Y): CB 41.100 41.100 39.462 1.638 RESID 124 (Y): H 7.895 7.895 7.938 -0.043 RESID 125 (E): N 124.790 124.790 122.565 2.225 RESID 125 (E): HA 4.685 4.685 4.641 0.044 RESID 125 (E): C 172.877 172.877 174.857 -1.980 RESID 125 (E): CA 55.700 55.700 55.479 0.221 RESID 125 (E): CB 31.340 31.340 30.866 0.475 RESID 126 (F): N 118.670 118.670 118.900 -0.230 RESID 126 (F): HA 4.841 4.841 5.253 -0.412 RESID 126 (F): C 173.800 173.800 174.480 -0.680 RESID 126 (F): CA 56.950 56.950 56.889 0.061 RESID 126 (F): CB 40.300 40.300 40.576 -0.276 RESID 126 (F): H 7.645 7.645 7.906 -0.261 RESID 127 (T): N 107.038 107.038 116.079 -9.041 RESID 127 (T): HA 4.370 4.370 4.252 0.118 RESID 127 (T): C 175.100 175.100 175.443 -0.343 RESID 127 (T): CA 61.080 61.080 62.447 -1.367 RESID 127 (T): CB 70.500 70.500 69.339 1.161 RESID 127 (T): H 7.306 7.306 8.728 -1.422 RESID 128 (S): N 118.150 118.150 119.618 -1.468 RESID 128 (S): HA 4.650 4.650 4.605 0.045 RESID 128 (S): C 175.760 175.760 173.643 2.117 RESID 128 (S): CA 55.813 55.813 57.899 -2.086 RESID 128 (S): CB 65.300 65.300 63.803 1.497 RESID 128 (S): H 7.354 7.354 7.921 -0.567 RESID 129 (P): HA 4.764 4.764 4.525 0.239 RESID 129 (P): C 178.860 178.860 178.181 0.679 RESID 129 (P): CA 62.728 62.728 63.967 -1.239 RESID 129 (P): CB 32.400 32.400 32.468 -0.068 RESID 130 (K): N 122.158 122.158 120.003 2.155 RESID 130 (K): HA 4.210 4.210 4.092 0.118 RESID 130 (K): C 176.890 176.890 175.325 1.565 RESID 130 (K): CA 61.375 61.375 60.683 0.692 RESID 130 (K): CB 30.350 30.350 30.967 -0.617 RESID 131 (P): HA 4.533 4.533 4.323 0.210 RESID 131 (P): C 173.810 173.810 175.656 -1.846 RESID 131 (P): CA 64.510 64.510 63.282 1.228 RESID 131 (P): CB 31.745 31.745 31.408 0.337 RESID 132 (V): N 114.480 114.480 111.730 2.750 RESID 132 (V): HA 5.158 5.158 5.048 0.110 RESID 132 (V): C 175.137 175.137 173.972 1.165 RESID 132 (V): CA 59.800 59.800 59.068 0.732 RESID 132 (V): CB 34.780 34.780 35.819 -1.039 RESID 132 (V): H 6.716 6.716 7.603 -0.887 RESID 133 (I): N 120.670 120.670 112.306 8.364 RESID 133 (I): HA 4.392 4.392 4.575 -0.183 RESID 133 (I): C 175.485 175.485 175.055 0.430 RESID 133 (I): CA 60.000 60.000 59.378 0.622 RESID 133 (I): CB 42.020 42.020 41.006 1.014 RESID 133 (I): H 8.740 8.740 8.578 0.162 RESID 134 (A): N 122.454 122.454 122.702 -0.248 RESID 134 (A): HA 3.953 3.953 3.925 0.028 RESID 134 (A): C 178.387 178.387 177.306 1.081 RESID 134 (A): CA 53.050 53.050 53.362 -0.312 RESID 134 (A): CB 16.982 16.982 17.129 -0.147 RESID 134 (A): H 8.490 8.490 8.547 -0.057 RESID 135 (D): N 117.310 117.310 116.955 0.355 RESID 135 (D): HA 4.244 4.244 4.295 -0.051 RESID 135 (D): C 176.390 176.390 176.893 -0.503 RESID 135 (D): CA 55.120 55.120 54.577 0.543 RESID 135 (D): CB 39.865 39.865 40.051 -0.186 RESID 136 (G): N 104.336 104.336 103.809 0.527 RESID 136 (G): C 174.940 174.940 175.289 -0.349 RESID 136 (G): CA 45.150 45.150 45.305 -0.155 RESID 136 (G): H 7.592 7.592 7.881 -0.289 RESID 137 (Q): N 118.675 118.675 118.887 -0.212 RESID 137 (Q): HA 4.062 4.062 4.485 -0.423 RESID 137 (Q): C 176.420 176.420 175.230 1.190 RESID 137 (Q): CA 57.760 57.760 56.371 1.389 RESID 137 (Q): CB 30.400 30.400 30.108 0.291 RESID 137 (Q): H 7.843 7.843 7.792 0.051 RESID 138 (L): N 118.160 118.160 119.695 -1.535 RESID 138 (L): HA 4.961 4.961 4.775 0.186 RESID 138 (L): C 175.700 175.700 174.354 1.346 RESID 138 (L): CA 53.705 53.705 54.467 -0.762 RESID 138 (L): CB 46.480 46.480 46.199 0.281 RESID 138 (L): H 7.356 7.356 7.324 0.032 RESID 139 (F): N 119.060 119.060 122.796 -3.736 RESID 139 (F): HA 5.344 5.344 4.770 0.574 RESID 139 (F): C 178.850 178.850 177.366 1.484 RESID 139 (F): CA 56.670 56.670 57.643 -0.973 RESID 139 (F): CB 43.652 43.652 39.591 4.061 RESID 139 (F): H 10.026 10.026 9.050 0.976 RESID 140 (V): N 109.905 109.905 117.728 -7.823 RESID 140 (V): HA 3.500 3.500 3.228 0.272 RESID 140 (V): C 172.860 172.860 175.164 -2.304 RESID 140 (V): CA 61.812 61.812 61.867 -0.055 RESID 140 (V): CB 30.250 30.250 30.440 -0.190 RESID 140 (V): H 7.550 7.550 8.480 -0.930 RESID 141 (G): N 106.600 106.600 107.541 -0.941 RESID 141 (G): C 171.350 171.350 172.520 -1.170 RESID 141 (G): CA 45.460 45.460 44.557 0.903 RESID 141 (G): H 7.052 7.052 7.206 -0.154 RESID 142 (L): N 117.820 117.820 120.463 -2.643 RESID 142 (L): HA 4.962 4.962 3.673 1.289 RESID 142 (L): CA 55.600 55.600 53.170 2.430 RESID 142 (L): CB 37.930 37.930 42.822 -4.891 RESID 142 (L): H 7.643 7.643 7.965 -0.322 RESID 143 (A): HA 4.220 4.220 3.626 0.594 RESID 143 (A): C 175.505 175.505 175.770 -0.265 RESID 143 (A): CA 49.600 49.600 50.934 -1.334 RESID 143 (A): CB 23.330 23.330 17.948 5.382 RESID 144 (L): N 124.960 124.960 124.330 0.630 RESID 144 (L): HA 4.780 4.780 4.480 0.300 RESID 144 (L): C 174.700 174.700 175.312 -0.612 RESID 144 (L): CA 52.790 52.790 53.875 -1.085 RESID 144 (L): CB 45.300 45.300 43.911 1.389 RESID 144 (L): H 8.583 8.583 7.543 1.040 RESID 145 (D): N 119.100 119.100 121.663 -2.563 RESID 145 (D): HA 5.422 5.422 5.148 0.274 RESID 145 (D): C 176.180 176.180 175.123 1.057 RESID 145 (D): CA 53.600 53.600 53.175 0.425 RESID 145 (D): CB 43.180 43.180 44.149 -0.969 RESID 147 (T): HA 4.093 4.093 4.285 -0.192 RESID 147 (T): C 175.858 175.858 175.516 0.342 RESID 147 (T): CA 66.400 66.400 66.253 0.147 RESID 147 (T): CB 69.400 69.400 69.146 0.254 RESID 147 (T): H 8.745 8.745 8.484 0.261 RESID 148 (N): N 115.408 115.408 117.189 -1.781 RESID 148 (N): HA 5.010 5.010 4.484 0.526 RESID 148 (N): C 175.750 175.750 174.429 1.321 RESID 148 (N): CA 53.400 53.400 54.590 -1.190 RESID 148 (N): CB 41.900 41.900 39.342 2.558 RESID 148 (N): H 8.975 8.975 8.101 0.874 RESID 149 (Q): N 117.900 117.900 115.660 2.240 RESID 149 (Q): HA 4.936 4.936 4.217 0.719 RESID 149 (Q): C 178.280 178.280 174.613 3.667 RESID 149 (Q): CA 53.730 53.730 54.731 -1.002 RESID 149 (Q): CB 29.790 29.790 30.041 -0.251 RESID 149 (Q): H 7.430 7.430 7.347 0.083 RESID 150 (Y): N 121.060 121.060 120.749 0.311 RESID 150 (Y): HA 4.671 4.671 4.702 -0.031 RESID 150 (Y): C 178.680 178.680 177.057 1.623 RESID 150 (Y): CA 57.930 57.930 58.111 -0.181 RESID 150 (Y): CB 38.860 38.860 38.905 -0.045 RESID 150 (Y): H 8.115 8.115 8.420 -0.305 RESID 151 (D): N 121.175 121.175 119.845 1.330 RESID 151 (D): CA 57.000 57.000 55.248 1.752 RESID 151 (D): CB 42.000 42.000 40.994 1.006 RESID 152 (L): HA 4.590 4.590 4.291 0.299 RESID 152 (L): C 178.300 178.300 178.136 0.164 RESID 152 (L): CA 54.788 54.788 56.087 -1.300 RESID 152 (L): CB 42.200 42.200 41.665 0.535 RESID 153 (S): N 116.170 116.170 115.490 0.680 RESID 153 (S): HA 3.911 3.911 4.079 -0.168 RESID 153 (S): CA 63.400 63.400 61.068 2.332 RESID 153 (S): CB 63.200 63.200 63.178 0.022 RESID 153 (S): H 7.378 7.378 8.079 -0.701 RESID 154 (D): N 121.640 121.640 122.309 -0.669 RESID 154 (D): HA 4.240 4.240 4.445 -0.205 RESID 154 (D): CA 59.300 59.300 57.062 2.238 RESID 154 (D): CB 40.000 40.000 41.038 -1.038 RESID 155 (E): HA 4.170 4.170 4.061 0.109 RESID 155 (E): C 179.420 179.420 179.015 0.405 RESID 155 (E): CA 59.200 59.200 59.362 -0.162 RESID 155 (E): CB 29.480 29.480 29.627 -0.147 RESID 156 (R): N 121.230 121.230 118.993 2.237 RESID 156 (R): HA 4.276 4.276 4.301 -0.025 RESID 156 (R): C 177.350 177.350 179.495 -2.145 RESID 156 (R): CA 59.950 59.950 59.551 0.399 RESID 156 (R): CB 31.100 31.100 30.242 0.858 RESID 157 (I): N 118.190 118.190 119.640 -1.450 RESID 157 (I): HA 3.430 3.430 3.890 -0.460 RESID 157 (I): C 178.480 178.480 178.441 0.039 RESID 157 (I): CA 66.560 66.560 65.282 1.278 RESID 157 (I): CB 38.480 38.480 38.068 0.412 RESID 157 (I): H 8.705 8.705 8.072 0.633 RESID 158 (Q): N 119.975 119.975 120.765 -0.790 RESID 158 (Q): HA 3.956 3.956 3.990 -0.034 RESID 158 (Q): C 178.730 178.730 178.308 0.422 RESID 158 (Q): CA 60.700 60.700 59.313 1.387 RESID 158 (Q): CB 28.482 28.482 28.456 0.026 RESID 158 (Q): H 8.262 8.262 8.638 -0.376 RESID 159 (S): N 115.466 115.466 115.451 0.015 RESID 159 (S): HA 4.446 4.446 4.316 0.130 RESID 159 (S): C 177.320 177.320 176.894 0.426 RESID 159 (S): CA 63.500 63.500 61.254 2.246 RESID 159 (S): CB 63.818 63.818 63.238 0.580 RESID 159 (S): H 8.440 8.440 8.238 0.202 RESID 160 (W): N 126.784 126.784 124.600 2.184 RESID 160 (W): HA 4.454 4.454 4.435 0.019 RESID 160 (W): C 177.934 177.934 177.815 0.119 RESID 160 (W): CA 62.745 62.745 62.218 0.527 RESID 160 (W): CB 29.350 29.350 29.473 -0.123 RESID 160 (W): H 9.243 9.243 7.780 1.463 RESID 161 (C): N 116.395 116.395 119.984 -3.589 RESID 161 (C): HA 3.886 3.886 4.120 -0.234 RESID 161 (C): C 176.245 176.245 177.372 -1.127 RESID 161 (C): CA 65.300 65.300 64.320 0.980 RESID 161 (C): CB 27.723 27.723 27.427 0.296 RESID 161 (C): H 8.845 8.845 9.109 -0.264 RESID 162 (E): N 118.030 118.030 119.276 -1.246 RESID 162 (E): HA 3.920 3.920 3.929 -0.009 RESID 162 (E): C 178.700 178.700 178.697 0.003 RESID 162 (E): CA 59.800 59.800 59.558 0.242 RESID 162 (E): CB 29.500 29.500 29.136 0.364 RESID 163 (Q): N 120.650 120.650 119.569 1.081 RESID 163 (Q): HA 4.173 4.173 4.020 0.153 RESID 163 (Q): C 179.700 179.700 178.467 1.233 RESID 163 (Q): CA 59.688 59.688 58.923 0.765 RESID 163 (Q): CB 28.900 28.900 28.714 0.186 RESID 163 (Q): H 8.148 8.148 7.795 0.353 RESID 164 (I): N 114.836 114.836 117.211 -2.375 RESID 164 (I): HA 4.060 4.060 3.533 0.527 RESID 164 (I): C 178.676 178.676 177.706 0.970 RESID 164 (I): CA 66.160 66.160 64.474 1.686 RESID 164 (I): CB 37.630 37.630 37.429 0.201 RESID 164 (I): H 8.958 8.958 8.207 0.751 RESID 165 (L): N 123.700 123.700 119.883 3.817 RESID 165 (L): HA 4.100 4.100 4.031 0.069 RESID 165 (L): C 180.548 180.548 178.409 2.139 RESID 165 (L): CA 58.150 58.150 58.444 -0.294 RESID 165 (L): CB 41.130 41.130 41.436 -0.306 RESID 165 (L): H 7.830 7.830 7.999 -0.169 RESID 166 (N): N 120.160 120.160 118.458 1.702 RESID 166 (N): HA 4.570 4.570 4.332 0.238 RESID 166 (N): C 175.690 175.690 177.382 -1.692 RESID 166 (N): CA 55.946 55.946 57.034 -1.088 RESID 166 (N): CB 38.480 38.480 38.279 0.201 RESID 166 (N): H 7.706 7.706 7.787 -0.081 RESID 167 (E): N 121.286 121.286 120.469 0.817 RESID 167 (E): HA 4.104 4.104 4.324 -0.220 RESID 167 (E): C 180.520 180.520 178.363 2.157 RESID 167 (E): CA 59.920 59.920 58.888 1.032 RESID 167 (E): CB 30.925 30.925 29.712 1.213 RESID 168 (M): N 118.622 118.622 116.128 2.494 RESID 168 (M): HA 3.996 3.996 4.903 -0.907 RESID 168 (M): C 176.856 176.856 178.515 -1.659 RESID 168 (M): CA 59.500 59.500 58.449 1.051 RESID 168 (M): CB 33.700 33.700 33.286 0.414 RESID 168 (M): H 8.723 8.723 8.324 0.399 RESID 169 (A): N 121.760 121.760 123.253 -1.493 RESID 169 (A): HA 4.156 4.156 4.327 -0.171 RESID 169 (A): C 179.790 179.790 179.668 0.122 RESID 169 (A): CA 54.800 54.800 54.235 0.565 RESID 169 (A): CB 18.220 18.220 18.799 -0.579 RESID 169 (A): H 7.494 7.494 7.991 -0.497 RESID 170 (E): N 116.970 116.970 118.493 -1.523 RESID 170 (E): HA 4.091 4.091 3.949 0.142 RESID 170 (E): C 177.745 177.745 178.315 -0.570 RESID 170 (E): CA 58.000 58.000 58.837 -0.837 RESID 170 (E): CB 29.730 29.730 28.966 0.764 RESID 171 (H): N 118.150 118.150 116.126 2.024 RESID 171 (H): HA 4.470 4.470 4.485 -0.015 RESID 171 (H): C 175.848 175.848 175.802 0.046 RESID 171 (H): CA 57.600 57.600 57.546 0.054 RESID 171 (H): CB 30.800 30.800 30.024 0.776 RESID 171 (H): H 7.717 7.717 7.425 0.292 RESID 172 (Y): N 119.483 119.483 117.165 2.318 RESID 172 (Y): HA 4.591 4.591 4.559 0.032 RESID 172 (Y): C 174.590 174.590 175.805 -1.215 RESID 172 (Y): CA 57.813 57.813 57.788 0.025 RESID 172 (Y): CB 38.900 38.900 39.452 -0.552 RESID 172 (Y): H 7.778 7.778 7.991 -0.213 N HA C CA CB H RESID 3 (M): 3.558 0.351 -1.180 0.028 -2.499 -0.136 RESID 4 (G): 6.522 ----- -1.175 0.069 ----- 0.103 RESID 5 (L): 5.304 1.090 1.112 -0.038 1.080 0.631 RESID 6 (F): 0.538 0.204 0.729 0.532 -0.384 0.140 RESID 7 (Y): 2.094 0.314 -2.638 -0.917 0.383 0.217 RESID 8 (G): -0.513 ----- -2.003 0.367 ----- -1.739 RESID 9 (S): 5.549 ----- 0.823 -1.843 ----- 0.829 RESID 17 (A): ----- -0.262 -0.910 -0.638 -0.053 0.346 RESID 18 (A): -0.296 -0.023 -0.425 -0.325 0.851 -0.600 RESID 19 (E): -1.790 -0.441 -0.521 0.362 0.027 ----- RESID 20 (K): 0.585 0.250 -3.931 -2.242 0.442 ----- RESID 21 (I): ----- -0.295 -0.363 0.106 0.126 -0.385 RESID 22 (R): 1.042 -0.428 -0.989 0.389 -0.580 ----- RESID 23 (D): -0.494 -0.113 -0.148 0.311 -0.528 ----- RESID 24 (I): 1.933 -0.105 0.359 0.008 0.179 0.167 RESID 25 (I): 3.306 -0.218 0.015 2.518 -1.102 0.472 RESID 26 (G): 3.972 ----- 1.175 -0.092 ----- 0.073 RESID 27 (P): ----- 0.008 -0.857 0.614 0.096 ----- RESID 28 (E): -1.607 0.046 0.063 -0.651 -0.251 ----- RESID 29 (L): 7.190 -0.108 0.984 1.495 1.395 0.349 RESID 30 (V): -1.003 -0.320 -1.462 0.251 -1.210 0.277 RESID 31 (T): 4.203 -0.447 -0.287 0.645 -0.905 -0.544 RESID 32 (L): 2.059 0.199 -0.327 -0.442 0.900 0.067 RESID 33 (H): -1.755 -0.251 -2.029 0.824 0.764 0.249 RESID 34 (N): 3.591 -0.263 2.579 -2.270 0.041 0.539 RESID 35 (L): 3.928 0.122 -0.990 0.075 0.896 -0.050 RESID 36 (K): 2.167 -0.112 -1.170 0.869 0.430 ----- RESID 37 (D): -2.953 0.250 -0.954 -1.069 2.638 ----- RESID 38 (D): 5.389 -0.053 0.295 -0.203 -2.439 ----- RESID 39 (S): -1.726 -0.106 0.807 -2.776 1.411 -0.148 RESID 40 (P): ----- -0.448 -1.376 -1.133 -0.429 ----- RESID 41 (K): 3.110 -0.311 1.035 0.093 0.842 ----- RESID 42 (L): -2.552 -0.011 0.061 -0.056 1.050 0.001 RESID 43 (M): 1.992 -0.410 -0.363 1.379 0.787 0.117 RESID 44 (E): -7.498 -0.367 -0.941 0.487 0.303 ----- RESID 45 (Q): -2.118 0.222 -0.965 -1.232 -0.279 0.017 RESID 46 (Y): 0.503 0.149 -1.215 0.617 3.187 -0.441 RESID 47 (D): -1.093 0.162 -0.289 -0.216 1.442 ----- RESID 48 (V): 1.504 0.146 -0.309 -0.712 3.204 -0.571 RESID 49 (L): -0.469 0.498 -0.161 -1.649 -0.059 0.551 RESID 50 (I): -3.000 0.985 0.787 -1.506 0.683 -0.005 RESID 51 (L): -0.489 2.043 -1.318 -0.155 -0.437 0.214 RESID 52 (G): -1.720 ----- 2.351 -0.234 ----- 0.960 RESID 53 (I): 5.683 -0.351 1.096 -1.956 0.576 0.916 RESID 54 (P): ----- 0.297 -2.509 -1.248 2.314 ----- RESID 55 (T): 3.513 1.023 0.647 -2.307 2.624 -0.438 RESID 56 (W): 12.013 ----- ----- 0.132 ----- 1.198 RESID 58 (F): ----- 2.346 2.277 -1.979 3.719 ----- RESID 59 (G): 4.488 ----- ----- -0.165 ----- 0.601 RESID 60 (E): ----- ----- 0.654 ----- ----- ----- RESID 61 (I): 1.103 0.702 ----- -0.640 0.991 -0.106 RESID 62 (Q): ----- ----- ----- ----- 1.371 ----- RESID 63 (E): ----- 0.079 -0.847 0.209 0.132 ----- RESID 64 (D): 1.654 0.096 1.047 1.089 0.773 ----- RESID 65 (W): -1.312 -0.347 1.439 0.107 -1.548 -0.499 RESID 66 (E): -0.054 -0.422 -0.061 0.283 -0.650 ----- RESID 67 (A): -2.926 0.025 0.587 -0.355 -0.071 -0.786 RESID 68 (V): -4.017 0.421 -0.558 -2.698 0.404 -0.284 RESID 69 (W): 1.970 0.189 1.809 -1.448 2.047 -0.363 RESID 70 (D): -1.800 0.359 0.422 -0.478 -1.158 ----- RESID 71 (Q): 3.151 -0.045 0.694 0.543 -0.722 0.058 RESID 72 (L): -2.423 -0.132 0.386 0.338 0.246 -0.223 RESID 73 (D): -1.939 -0.221 0.828 1.247 -1.581 ----- RESID 74 (D): -2.844 0.242 -0.829 -1.421 0.523 ----- RESID 75 (L): -1.571 0.120 0.202 -0.706 1.412 -0.345 RESID 76 (N): 2.599 0.230 0.173 -1.681 -1.049 0.902 RESID 77 (L): 0.134 -0.184 -1.526 -1.911 -0.044 0.654 RESID 78 (E): -0.728 -0.342 0.622 0.699 0.014 ----- RESID 79 (G): 0.182 ----- 0.424 0.075 ----- -0.065 RESID 80 (K): -0.333 0.038 -0.889 0.827 -0.773 ----- RESID 81 (I): 0.010 0.341 -0.907 -1.846 0.592 -0.741 RESID 82 (V): 1.690 0.026 -1.422 -0.017 -0.995 -0.176 RESID 83 (A): 3.404 0.202 0.270 0.149 0.717 0.196 RESID 84 (L): 1.301 0.633 0.229 -0.767 0.715 1.147 RESID 85 (Y): -6.922 0.289 -3.245 -0.246 1.135 0.052 RESID 86 (G): -1.130 ----- -0.876 -0.098 ----- 0.660 RESID 87 (L): -2.989 0.329 2.436 0.277 0.662 -1.771 RESID 88 (G): -0.572 ----- 0.083 -0.039 ----- 0.233 RESID 89 (D): 3.888 0.167 0.257 -0.596 -1.263 ----- RESID 90 (Q): 0.243 -0.499 -2.624 0.770 0.361 -0.135 RESID 91 (L): -3.237 0.237 0.854 -0.004 -0.501 -1.618 RESID 92 (G): 4.267 ----- -0.216 -0.883 ----- 0.510 RESID 93 (Y): -1.547 0.509 0.646 -1.221 -1.409 -0.402 RESID 94 (G): 3.890 ----- 1.974 3.851 ----- -0.672 RESID 95 (E): 2.755 0.008 -1.782 -0.540 -2.004 ----- RESID 96 (W): 1.144 0.321 0.883 2.743 2.399 0.143 RESID 97 (F): 1.004 0.572 ----- -0.975 1.312 -0.581 RESID 98 (L): ----- 0.049 -0.546 1.106 -0.587 0.451 RESID 99 (D): 2.909 -0.211 1.903 2.124 -0.484 ----- RESID 100 (A): -1.250 -0.303 -0.570 1.415 1.618 0.342 RESID 101 (L): -2.201 -0.372 0.485 0.570 1.013 -1.152 RESID 102 (G): -2.048 ----- 0.213 0.531 ----- -0.039 RESID 103 (M): -1.302 -0.121 1.204 -0.058 -0.528 0.908 RESID 104 (L): 2.967 -0.283 -0.995 0.438 0.081 0.192 RESID 105 (H): -0.122 -0.351 0.516 0.501 -1.112 -0.373 RESID 106 (D): 0.442 0.017 1.016 0.660 -0.603 ----- RESID 107 (K): 3.197 0.032 0.209 -0.084 -0.673 ----- RESID 108 (L): -1.111 -0.448 0.323 0.450 -0.863 0.372 RESID 109 (S): -0.354 -0.047 -0.376 0.658 -0.287 0.390 RESID 110 (T): -1.097 0.287 0.574 -1.846 0.158 -0.889 RESID 111 (K): -0.390 0.078 0.233 0.070 -1.510 ----- RESID 112 (G): -0.563 ----- 1.897 1.408 ----- 0.691 RESID 113 (V): -2.381 0.173 -0.521 -1.498 0.491 -0.193 RESID 114 (K): 1.386 0.095 0.006 0.111 -0.216 ----- RESID 115 (F): -1.169 0.327 1.359 0.986 0.937 -0.117 RESID 116 (V): 0.975 -0.114 -0.422 -0.567 -0.674 0.628 RESID 117 (G): -2.901 ----- 1.804 2.518 ----- 1.169 RESID 118 (Y): 0.354 0.538 2.610 -3.573 -1.596 0.326 RESID 119 (W): 7.214 0.920 -1.048 -2.080 2.586 -0.182 RESID 120 (P): ----- 0.166 0.061 0.677 -0.439 ----- RESID 121 (T): -3.699 0.177 0.738 -2.712 0.916 -0.736 RESID 122 (E): 1.402 0.079 0.040 0.438 0.252 ----- RESID 123 (G): 2.649 ----- -0.817 0.118 ----- 0.432 RESID 124 (Y): -2.268 0.752 0.160 -0.991 1.638 -0.043 RESID 125 (E): 2.225 0.044 -1.980 0.221 0.475 ----- RESID 126 (F): -0.230 -0.412 -0.680 0.061 -0.276 -0.261 RESID 127 (T): -9.041 0.118 -0.343 -1.367 1.161 -1.422 RESID 128 (S): -1.468 0.045 2.117 -2.086 1.497 -0.567 RESID 129 (P): ----- 0.239 0.679 -1.239 -0.068 ----- RESID 130 (K): 2.155 0.118 1.565 0.692 -0.617 ----- RESID 131 (P): ----- 0.210 -1.846 1.228 0.337 ----- RESID 132 (V): 2.750 0.110 1.165 0.732 -1.039 -0.887 RESID 133 (I): 8.364 -0.183 0.430 0.622 1.014 0.162 RESID 134 (A): -0.248 0.028 1.081 -0.312 -0.147 -0.057 RESID 135 (D): 0.355 -0.051 -0.503 0.543 -0.186 ----- RESID 136 (G): 0.527 ----- -0.349 -0.155 ----- -0.289 RESID 137 (Q): -0.212 -0.423 1.190 1.389 0.291 0.051 RESID 138 (L): -1.535 0.186 1.346 -0.762 0.281 0.032 RESID 139 (F): -3.736 0.574 1.484 -0.973 4.061 0.976 RESID 140 (V): -7.823 0.272 -2.304 -0.055 -0.190 -0.930 RESID 141 (G): -0.941 ----- -1.170 0.903 ----- -0.154 RESID 142 (L): -2.643 1.289 ----- 2.430 -4.891 -0.322 RESID 143 (A): ----- 0.594 -0.265 -1.334 5.382 ----- RESID 144 (L): 0.630 0.300 -0.612 -1.085 1.389 1.040 RESID 145 (D): -2.563 0.274 1.057 0.425 -0.969 ----- RESID 147 (T): ----- -0.192 0.342 0.147 0.254 0.261 RESID 148 (N): -1.781 0.526 1.321 -1.190 2.558 0.874 RESID 149 (Q): 2.240 0.719 3.667 -1.002 -0.251 0.083 RESID 150 (Y): 0.311 -0.031 1.623 -0.181 -0.045 -0.305 RESID 151 (D): 1.330 ----- ----- 1.752 1.006 ----- RESID 152 (L): ----- 0.299 0.164 -1.300 0.535 ----- RESID 153 (S): 0.680 -0.168 ----- 2.332 0.022 -0.701 RESID 154 (D): -0.669 -0.205 ----- 2.238 -1.038 ----- RESID 155 (E): ----- 0.109 0.405 -0.162 -0.147 ----- RESID 156 (R): 2.237 -0.025 -2.145 0.399 0.858 ----- RESID 157 (I): -1.450 -0.460 0.039 1.278 0.412 0.633 RESID 158 (Q): -0.790 -0.034 0.422 1.387 0.026 -0.376 RESID 159 (S): 0.015 0.130 0.426 2.246 0.580 0.202 RESID 160 (W): 2.184 0.019 0.119 0.527 -0.123 1.463 RESID 161 (C): -3.589 -0.234 -1.127 0.980 0.296 -0.264 RESID 162 (E): -1.246 -0.009 0.003 0.242 0.364 ----- RESID 163 (Q): 1.081 0.153 1.233 0.765 0.186 0.353 RESID 164 (I): -2.375 0.527 0.970 1.686 0.201 0.751 RESID 165 (L): 3.817 0.069 2.139 -0.294 -0.306 -0.169 RESID 166 (N): 1.702 0.238 -1.692 -1.088 0.201 -0.081 RESID 167 (E): 0.817 -0.220 2.157 1.032 1.213 ----- RESID 168 (M): 2.494 -0.907 -1.659 1.051 0.414 0.399 RESID 169 (A): -1.493 -0.171 0.122 0.565 -0.579 -0.497 RESID 170 (E): -1.523 0.142 -0.570 -0.837 0.764 ----- RESID 171 (H): 2.024 -0.015 0.046 0.054 0.776 0.292 RESID 172 (Y): 2.318 0.032 -1.215 0.025 -0.552 -0.213 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 145 Average Difference: -0.430 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 173 Average Difference: -0.080 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 153 Average Difference: -0.048 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 160 Average Difference: 0.042 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 143 Average Difference: -0.259 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 113 Average Difference: -0.029 +/- 0.618 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 121.959 1.007 RESID 2 (N): HA 5.175 5.175 5.147 0.028 RESID 2 (N): C 175.200 175.200 173.578 1.622 RESID 2 (N): CA 52.920 52.920 53.245 -0.325 RESID 2 (N): CB 40.000 40.000 42.282 -2.282 RESID 2 (N): H 9.392 9.392 8.474 0.918 RESID 3 (M): N 120.660 120.660 121.077 -0.417 RESID 3 (M): HA 5.565 5.565 5.138 0.427 RESID 3 (M): C 174.200 174.200 175.630 -1.430 RESID 3 (M): CA 54.550 54.550 54.012 0.538 RESID 3 (M): CB 34.100 34.100 34.640 -0.540 RESID 3 (M): H 8.745 8.745 9.041 -0.296 RESID 4 (G): N 115.792 115.792 109.569 6.223 RESID 4 (G): C 170.444 170.444 172.154 -1.710 RESID 4 (G): CA 42.887 42.887 43.217 -0.330 RESID 4 (G): H 8.989 8.989 8.910 0.079 RESID 5 (L): N 131.175 131.175 124.619 6.556 RESID 5 (L): HA 6.322 6.322 5.271 1.051 RESID 5 (L): C 175.700 175.700 174.711 0.989 RESID 5 (L): CA 53.320 53.320 53.644 -0.324 RESID 5 (L): CB 44.700 44.700 43.853 0.847 RESID 5 (L): H 8.917 8.917 8.035 0.882 RESID 6 (F): N 125.990 125.990 125.264 0.726 RESID 6 (F): HA 5.738 5.738 5.709 0.029 RESID 6 (F): C 174.358 174.358 173.427 0.931 RESID 6 (F): CA 55.480 55.480 54.868 0.612 RESID 6 (F): CB 41.050 41.050 41.155 -0.105 RESID 6 (F): H 9.225 9.225 9.235 -0.010 RESID 7 (Y): N 118.040 118.040 117.229 0.811 RESID 7 (Y): HA 5.929 5.929 5.731 0.198 RESID 7 (Y): C 171.690 171.690 173.779 -2.089 RESID 7 (Y): CA 55.460 55.460 56.304 -0.844 RESID 7 (Y): CB 40.800 40.800 41.118 -0.318 RESID 7 (Y): H 8.235 8.235 8.053 0.182 RESID 8 (G): N 106.640 106.640 106.988 -0.348 RESID 8 (G): C 171.682 171.682 173.394 -1.712 RESID 8 (G): CA 44.050 44.050 45.922 -1.873 RESID 8 (G): H 6.996 6.996 8.713 -1.717 RESID 9 (S): N 118.164 118.164 120.141 -1.977 RESID 9 (S): C 174.560 174.560 174.135 0.425 RESID 9 (S): CA 57.140 57.140 59.292 -2.152 RESID 9 (S): H 9.680 9.680 8.406 1.274 RESID 17 (A): HA 3.630 3.630 3.819 -0.189 RESID 17 (A): C 177.740 177.740 178.834 -1.094 RESID 17 (A): CA 54.900 54.900 55.046 -0.146 RESID 17 (A): CB 17.790 17.790 17.808 -0.018 RESID 17 (A): H 8.055 8.055 7.537 0.518 RESID 18 (A): N 120.026 120.026 121.432 -1.406 RESID 18 (A): HA 3.713 3.713 3.930 -0.217 RESID 18 (A): C 179.040 179.040 179.707 -0.667 RESID 18 (A): CA 54.860 54.860 54.954 -0.094 RESID 18 (A): CB 18.200 18.200 18.017 0.183 RESID 18 (A): H 7.015 7.015 8.129 -1.114 RESID 19 (E): N 116.656 116.656 118.401 -1.745 RESID 19 (E): HA 3.580 3.580 3.966 -0.386 RESID 19 (E): C 178.487 178.487 179.244 -0.757 RESID 19 (E): CA 59.670 59.670 59.850 -0.180 RESID 19 (E): CB 29.400 29.400 29.652 -0.252 RESID 20 (K): N 120.100 120.100 119.837 0.263 RESID 20 (K): HA 4.346 4.346 4.081 0.265 RESID 20 (K): C 175.330 175.330 179.143 -3.813 RESID 20 (K): CA 57.100 57.100 59.335 -2.235 RESID 20 (K): CB 33.000 33.000 32.499 0.500 RESID 21 (I): HA 3.465 3.465 3.637 -0.172 RESID 21 (I): C 177.680 177.680 177.907 -0.227 RESID 21 (I): CA 65.640 65.640 65.782 -0.142 RESID 21 (I): CB 38.030 38.030 37.850 0.180 RESID 21 (I): H 8.220 8.220 8.682 -0.462 RESID 22 (R): N 119.433 119.433 119.790 -0.357 RESID 22 (R): HA 3.550 3.550 3.910 -0.360 RESID 22 (R): C 177.268 177.268 178.284 -1.016 RESID 22 (R): CA 59.760 59.760 59.692 0.068 RESID 22 (R): CB 28.900 28.900 29.908 -1.008 RESID 23 (D): N 118.945 118.945 119.618 -0.673 RESID 23 (D): HA 4.342 4.342 4.447 -0.105 RESID 23 (D): C 178.470 178.470 178.879 -0.409 RESID 23 (D): CA 57.450 57.450 57.263 0.187 RESID 23 (D): CB 40.370 40.370 40.879 -0.509 RESID 24 (I): N 121.200 121.200 119.288 1.912 RESID 24 (I): HA 3.734 3.734 3.815 -0.081 RESID 24 (I): C 178.297 178.297 177.876 0.421 RESID 24 (I): CA 64.500 64.500 64.689 -0.189 RESID 24 (I): CB 38.740 38.740 38.485 0.255 RESID 24 (I): H 8.160 8.160 8.062 0.098 RESID 25 (I): N 121.166 121.166 117.715 3.451 RESID 25 (I): HA 3.643 3.643 3.908 -0.265 RESID 25 (I): C 176.825 176.825 176.639 0.186 RESID 25 (I): CA 65.890 65.890 63.104 2.786 RESID 25 (I): CB 37.750 37.750 38.904 -1.154 RESID 25 (I): H 8.480 8.480 8.034 0.446 RESID 26 (G): N 109.050 109.050 105.115 3.935 RESID 26 (G): C 173.800 173.800 172.289 1.511 RESID 26 (G): CA 44.400 44.400 44.504 -0.104 RESID 26 (G): H 7.945 7.945 7.759 0.186 RESID 27 (P): HA 4.363 4.363 4.457 -0.094 RESID 27 (P): C 177.157 177.157 176.942 0.215 RESID 27 (P): CA 64.530 64.530 63.796 0.734 RESID 27 (P): CB 32.000 32.000 32.084 -0.084 RESID 28 (E): N 116.510 116.510 116.867 -0.357 RESID 28 (E): HA 4.260 4.260 4.210 0.050 RESID 28 (E): C 177.000 177.000 176.928 0.072 RESID 28 (E): CA 57.680 57.680 57.929 -0.249 RESID 28 (E): CB 28.620 28.620 29.254 -0.634 RESID 29 (L): N 120.334 120.334 112.790 7.544 RESID 29 (L): HA 4.650 4.650 4.989 -0.339 RESID 29 (L): C 175.676 175.676 175.268 0.408 RESID 29 (L): CA 55.924 55.924 54.798 1.125 RESID 29 (L): CB 44.880 44.880 44.586 0.294 RESID 29 (L): H 7.924 7.924 7.481 0.443 RESID 30 (V): N 118.900 118.900 121.320 -2.420 RESID 30 (V): HA 4.639 4.639 4.741 -0.102 RESID 30 (V): C 174.368 174.368 176.019 -1.651 RESID 30 (V): CA 61.110 61.110 61.916 -0.806 RESID 30 (V): CB 34.500 34.500 33.656 0.844 RESID 30 (V): H 7.486 7.486 7.644 -0.158 RESID 31 (T): N 124.000 124.000 120.073 3.927 RESID 31 (T): HA 4.331 4.331 4.652 -0.321 RESID 31 (T): C 172.670 172.670 172.761 -0.091 RESID 31 (T): CA 61.784 61.784 61.221 0.562 RESID 31 (T): CB 70.483 70.483 71.159 -0.675 RESID 31 (T): H 7.947 7.947 8.412 -0.465 RESID 32 (L): N 127.408 127.408 125.224 2.184 RESID 32 (L): HA 4.637 4.637 4.387 0.250 RESID 32 (L): C 176.425 176.425 176.291 0.134 RESID 32 (L): CA 54.760 54.760 54.878 -0.118 RESID 32 (L): CB 43.809 43.809 43.085 0.724 RESID 32 (L): H 8.614 8.614 8.503 0.111 RESID 33 (H): N 120.230 120.230 122.026 -1.796 RESID 33 (H): HA 4.420 4.420 4.955 -0.535 RESID 33 (H): C 171.914 171.914 174.167 -2.253 RESID 33 (H): CA 55.300 55.300 54.575 0.724 RESID 33 (H): CB 32.050 32.050 30.698 1.352 RESID 33 (H): H 9.130 9.130 9.016 0.114 RESID 34 (N): N 123.987 123.987 121.133 2.854 RESID 34 (N): HA 3.600 3.600 4.069 -0.469 RESID 34 (N): C 177.930 177.930 175.667 2.263 RESID 34 (N): CA 51.730 51.730 52.329 -0.599 RESID 34 (N): CB 38.747 38.747 38.341 0.406 RESID 34 (N): H 8.759 8.759 8.097 0.662 RESID 35 (L): N 128.751 128.751 126.740 2.011 RESID 35 (L): HA 4.290 4.290 4.186 0.104 RESID 35 (L): C 177.363 177.363 177.898 -0.535 RESID 35 (L): CA 56.550 56.550 56.067 0.483 RESID 35 (L): CB 42.762 42.762 41.272 1.490 RESID 35 (L): H 8.758 8.758 8.744 0.014 RESID 36 (K): N 120.870 120.870 117.315 3.555 RESID 36 (K): HA 3.933 3.933 4.021 -0.088 RESID 36 (K): C 176.540 176.540 177.163 -0.623 RESID 36 (K): CA 59.260 59.260 58.340 0.920 RESID 36 (K): CB 32.800 32.800 32.408 0.392 RESID 37 (D): N 115.288 115.288 116.234 -0.946 RESID 37 (D): HA 4.747 4.747 4.703 0.044 RESID 37 (D): C 175.500 175.500 175.840 -0.340 RESID 37 (D): CA 54.805 54.805 54.432 0.373 RESID 37 (D): CB 44.650 44.650 43.691 0.959 RESID 38 (D): N 121.550 121.550 121.440 0.110 RESID 38 (D): HA 4.865 4.865 4.861 0.004 RESID 38 (D): C 174.895 174.895 176.009 -1.114 RESID 38 (D): CA 52.840 52.840 54.379 -1.539 RESID 38 (D): CB 42.240 42.240 42.179 0.061 RESID 39 (S): N 115.170 115.170 118.008 -2.838 RESID 39 (S): HA 4.600 4.600 4.646 -0.046 RESID 39 (S): C 174.930 174.930 174.403 0.527 RESID 39 (S): CA 54.786 54.786 56.798 -2.012 RESID 39 (S): CB 64.840 64.840 63.440 1.400 RESID 39 (S): H 8.330 8.330 8.652 -0.322 RESID 40 (P): HA 4.000 4.000 4.523 -0.523 RESID 40 (P): C 176.620 176.620 178.240 -1.620 RESID 40 (P): CA 63.870 63.870 64.984 -1.114 RESID 40 (P): CB 31.360 31.360 31.758 -0.398 RESID 41 (K): N 120.913 120.913 119.354 1.559 RESID 41 (K): HA 3.896 3.896 4.140 -0.244 RESID 41 (K): C 179.580 179.580 178.600 0.980 RESID 41 (K): CA 58.000 58.000 58.423 -0.423 RESID 41 (K): CB 32.100 32.100 31.430 0.670 RESID 42 (L): N 118.206 118.206 121.003 -2.797 RESID 42 (L): HA 4.025 4.025 3.819 0.206 RESID 42 (L): C 178.630 178.630 178.385 0.245 RESID 42 (L): CA 57.030 57.030 57.359 -0.329 RESID 42 (L): CB 41.820 41.820 41.041 0.779 RESID 42 (L): H 7.598 7.598 7.507 0.091 RESID 43 (M): N 118.913 118.913 116.693 2.220 RESID 43 (M): HA 3.760 3.760 4.072 -0.312 RESID 43 (M): C 177.710 177.710 177.609 0.101 RESID 43 (M): CA 59.864 59.864 58.213 1.651 RESID 43 (M): CB 32.680 32.680 31.936 0.744 RESID 43 (M): H 8.180 8.180 7.968 0.212 RESID 44 (E): N 110.906 110.906 117.349 -6.443 RESID 44 (E): HA 3.732 3.732 4.034 -0.302 RESID 44 (E): C 178.120 178.120 178.765 -0.645 RESID 44 (E): CA 59.450 59.450 58.838 0.612 RESID 44 (E): CB 29.800 29.800 29.582 0.218 RESID 45 (Q): N 115.770 115.770 117.909 -2.139 RESID 45 (Q): HA 4.190 4.190 3.939 0.251 RESID 45 (Q): C 175.480 175.480 176.231 -0.751 RESID 45 (Q): CA 56.100 56.100 57.301 -1.201 RESID 45 (Q): CB 28.490 28.490 28.701 -0.211 RESID 45 (Q): H 7.517 7.517 7.219 0.298 RESID 46 (Y): N 117.840 117.840 117.898 -0.058 RESID 46 (Y): HA 4.660 4.660 4.332 0.328 RESID 46 (Y): C 175.480 175.480 176.598 -1.118 RESID 46 (Y): CA 58.827 58.827 57.476 1.351 RESID 46 (Y): CB 41.720 41.720 38.223 3.497 RESID 46 (Y): H 6.955 6.955 7.078 -0.123 RESID 47 (D): N 121.540 121.540 122.078 -0.538 RESID 47 (D): HA 4.696 4.696 4.634 0.062 RESID 47 (D): C 175.677 175.677 175.597 0.080 RESID 47 (D): CA 56.812 56.812 57.563 -0.751 RESID 47 (D): CB 42.978 42.978 41.927 1.051 RESID 48 (V): N 118.666 118.666 117.128 1.538 RESID 48 (V): HA 5.057 5.057 5.016 0.041 RESID 48 (V): C 174.180 174.180 174.353 -0.173 RESID 48 (V): CA 60.000 60.000 60.330 -0.330 RESID 48 (V): CB 36.200 36.200 34.449 1.751 RESID 48 (V): H 7.631 7.631 7.892 -0.261 RESID 49 (L): N 128.300 128.300 127.946 0.354 RESID 49 (L): HA 5.600 5.600 5.041 0.559 RESID 49 (L): C 174.810 174.810 175.011 -0.201 RESID 49 (L): CA 52.230 52.230 54.150 -1.919 RESID 49 (L): CB 45.400 45.400 45.096 0.304 RESID 49 (L): H 9.469 9.469 8.812 0.657 RESID 50 (I): N 124.400 124.400 127.579 -3.179 RESID 50 (I): HA 5.650 5.650 4.465 1.185 RESID 50 (I): C 175.286 175.286 174.344 0.942 RESID 50 (I): CA 59.900 59.900 61.474 -1.574 RESID 50 (I): CB 40.200 40.200 39.452 0.748 RESID 50 (I): H 9.213 9.213 9.242 -0.029 RESID 51 (L): N 127.410 127.410 128.330 -0.920 RESID 51 (L): HA 6.070 6.070 4.100 1.970 RESID 51 (L): C 174.540 174.540 175.432 -0.892 RESID 51 (L): CA 52.950 52.950 53.236 -0.286 RESID 51 (L): CB 43.190 43.190 43.278 -0.088 RESID 51 (L): H 9.256 9.256 8.721 0.535 RESID 52 (G): N 108.290 108.290 110.994 -2.704 RESID 52 (G): C 174.330 174.330 171.508 2.822 RESID 52 (G): CA 44.040 44.040 43.380 0.660 RESID 52 (G): H 8.949 8.949 8.562 0.387 RESID 53 (I): N 124.912 124.912 121.442 3.470 RESID 53 (I): HA 4.175 4.175 4.576 -0.401 RESID 53 (I): C 174.470 174.470 172.807 1.663 RESID 53 (I): CA 55.850 55.850 57.980 -2.130 RESID 53 (I): CB 42.800 42.800 41.748 1.052 RESID 53 (I): H 8.612 8.612 7.230 1.382 RESID 54 (P): HA 4.812 4.812 4.369 0.443 RESID 54 (P): C 174.565 174.565 176.510 -1.945 RESID 54 (P): CA 61.850 61.850 62.871 -1.021 RESID 54 (P): CB 32.400 32.400 31.900 0.500 RESID 55 (T): N 116.040 116.040 110.664 5.376 RESID 55 (T): HA 4.522 4.522 3.776 0.746 RESID 55 (T): C 173.990 173.990 173.052 0.938 RESID 55 (T): CA 62.845 62.845 64.558 -1.713 RESID 55 (T): CB 70.795 70.795 68.481 2.314 RESID 55 (T): H 7.663 7.663 7.559 0.104 RESID 56 (W): N 130.540 130.540 119.666 10.874 RESID 56 (W): CA 54.800 54.800 56.210 -1.410 RESID 56 (W): H 9.075 9.075 7.997 1.078 RESID 58 (F): HA 4.540 4.540 2.505 2.035 RESID 58 (F): C 177.070 177.070 174.332 2.738 RESID 58 (F): CA 55.460 55.460 57.938 -2.478 RESID 58 (F): CB 41.200 41.200 36.702 4.498 RESID 59 (G): N 109.796 109.796 103.934 5.862 RESID 59 (G): CA 45.763 45.763 43.810 1.953 RESID 59 (G): H 8.392 8.392 6.997 1.395 RESID 60 (E): C 175.660 175.660 176.215 -0.555 RESID 61 (I): N 122.380 122.380 119.858 2.522 RESID 61 (I): HA 4.440 4.440 3.604 0.836 RESID 61 (I): CA 62.100 62.100 61.876 0.224 RESID 61 (I): CB 38.750 38.750 37.833 0.917 RESID 61 (I): H 8.436 8.436 8.275 0.161 RESID 62 (Q): CB 30.570 30.570 28.588 1.982 RESID 63 (E): HA 4.030 4.030 4.007 0.023 RESID 63 (E): C 177.134 177.134 177.922 -0.788 RESID 63 (E): CA 60.520 60.520 60.538 -0.019 RESID 63 (E): CB 29.650 29.650 29.678 -0.028 RESID 64 (D): N 119.630 119.630 117.266 2.364 RESID 64 (D): HA 4.592 4.592 4.515 0.077 RESID 64 (D): C 178.680 178.680 176.896 1.784 RESID 64 (D): CA 57.823 57.823 56.545 1.278 RESID 64 (D): CB 41.100 41.100 40.602 0.498 RESID 65 (W): N 120.535 120.535 122.337 -1.802 RESID 65 (W): HA 4.325 4.325 4.521 -0.196 RESID 65 (W): C 178.684 178.684 177.745 0.939 RESID 65 (W): CA 60.500 60.500 60.107 0.393 RESID 65 (W): CB 30.100 30.100 30.995 -0.895 RESID 65 (W): H 7.416 7.416 7.772 -0.356 RESID 66 (E): N 120.760 120.760 120.626 0.134 RESID 66 (E): HA 3.820 3.820 4.208 -0.388 RESID 66 (E): C 178.860 178.860 178.889 -0.029 RESID 66 (E): CA 60.100 60.100 59.734 0.366 RESID 66 (E): CB 29.010 29.010 29.700 -0.690 RESID 67 (A): N 118.972 118.972 121.759 -2.787 RESID 67 (A): HA 4.247 4.247 4.243 0.004 RESID 67 (A): C 179.610 179.610 179.006 0.604 RESID 67 (A): CA 54.600 54.600 54.913 -0.313 RESID 67 (A): CB 18.788 18.788 18.858 -0.070 RESID 67 (A): H 7.690 7.690 8.469 -0.779 RESID 68 (V): N 107.530 107.530 111.265 -3.735 RESID 68 (V): HA 4.710 4.710 4.362 0.348 RESID 68 (V): C 176.800 176.800 176.880 -0.080 RESID 68 (V): CA 60.060 60.060 62.640 -2.580 RESID 68 (V): CB 32.600 32.600 32.294 0.306 RESID 68 (V): H 7.240 7.240 7.655 -0.415 RESID 69 (W): N 126.960 126.960 125.347 1.613 RESID 69 (W): HA 4.182 4.182 4.344 -0.162 RESID 69 (W): C 178.640 178.640 176.631 2.009 RESID 69 (W): CA 61.300 61.300 62.152 -0.852 RESID 69 (W): CB 31.570 31.570 29.521 2.049 RESID 69 (W): H 7.810 7.810 7.462 0.348 RESID 70 (D): N 114.644 114.644 115.728 -1.084 RESID 70 (D): HA 4.519 4.519 4.210 0.308 RESID 70 (D): C 178.685 178.685 178.270 0.415 RESID 70 (D): CA 56.000 56.000 56.179 -0.180 RESID 70 (D): CB 39.810 39.810 41.050 -1.240 RESID 71 (Q): N 120.100 120.100 117.378 2.722 RESID 71 (Q): HA 4.190 4.190 4.246 -0.056 RESID 71 (Q): C 178.870 178.870 178.201 0.669 RESID 71 (Q): CA 57.617 57.617 57.346 0.271 RESID 71 (Q): CB 28.820 28.820 29.600 -0.780 RESID 71 (Q): H 7.980 7.980 7.926 0.054 RESID 72 (L): N 117.535 117.535 120.789 -3.254 RESID 72 (L): HA 3.797 3.797 3.978 -0.181 RESID 72 (L): C 178.308 178.308 178.877 -0.569 RESID 72 (L): CA 57.340 57.340 57.401 -0.061 RESID 72 (L): CB 41.700 41.700 41.363 0.337 RESID 72 (L): H 7.435 7.435 7.787 -0.352 RESID 73 (D): N 115.534 115.534 119.586 -4.052 RESID 73 (D): HA 4.150 4.150 4.353 -0.203 RESID 73 (D): C 177.553 177.553 176.913 0.640 RESID 73 (D): CA 57.350 57.350 56.786 0.564 RESID 73 (D): CB 40.040 40.040 40.688 -0.648 RESID 74 (D): N 117.300 117.300 118.965 -1.665 RESID 74 (D): HA 4.706 4.706 4.546 0.160 RESID 74 (D): C 176.424 176.424 176.936 -0.512 RESID 74 (D): CA 54.170 54.170 54.982 -0.812 RESID 74 (D): CB 41.820 41.820 41.439 0.381 RESID 75 (L): N 118.500 118.500 119.957 -1.457 RESID 75 (L): HA 4.295 4.295 4.161 0.134 RESID 75 (L): C 176.800 176.800 176.512 0.288 RESID 75 (L): CA 54.400 54.400 54.816 -0.416 RESID 75 (L): CB 43.280 43.280 42.281 0.999 RESID 75 (L): H 6.966 6.966 7.266 -0.300 RESID 76 (N): N 123.040 123.040 119.126 3.914 RESID 76 (N): HA 4.862 4.862 4.678 0.184 RESID 76 (N): C 174.927 174.927 174.917 0.010 RESID 76 (N): CA 51.881 51.881 53.214 -1.333 RESID 76 (N): CB 37.510 37.510 38.674 -1.164 RESID 76 (N): H 9.882 9.882 9.061 0.821 RESID 77 (L): N 123.614 123.614 123.406 0.208 RESID 77 (L): HA 4.370 4.370 4.538 -0.168 RESID 77 (L): C 175.110 175.110 176.685 -1.575 RESID 77 (L): CA 52.200 52.200 54.027 -1.827 RESID 77 (L): CB 42.786 42.786 42.555 0.231 RESID 77 (L): H 8.700 8.700 8.061 0.639 RESID 78 (E): N 120.822 120.822 121.419 -0.597 RESID 78 (E): HA 3.900 3.900 4.266 -0.366 RESID 78 (E): C 178.670 178.670 178.023 0.647 RESID 78 (E): CA 58.700 58.700 57.960 0.740 RESID 78 (E): CB 29.467 29.467 29.453 0.014 RESID 79 (G): N 113.160 113.160 113.025 0.135 RESID 79 (G): C 174.523 174.523 174.122 0.401 RESID 79 (G): CA 45.420 45.420 45.316 0.104 RESID 79 (G): H 8.450 8.450 8.470 -0.020 RESID 80 (K): N 120.283 120.283 120.619 -0.336 RESID 80 (K): HA 4.358 4.358 4.314 0.044 RESID 80 (K): C 175.304 175.304 176.159 -0.855 RESID 80 (K): CA 56.890 56.890 56.257 0.633 RESID 80 (K): CB 33.120 33.120 33.973 -0.853 RESID 81 (I): N 122.288 122.288 121.457 0.831 RESID 81 (I): HA 4.806 4.806 4.366 0.440 RESID 81 (I): C 174.750 174.750 175.247 -0.497 RESID 81 (I): CA 59.820 59.820 61.359 -1.539 RESID 81 (I): CB 38.850 38.850 38.620 0.230 RESID 81 (I): H 7.405 7.405 8.218 -0.813 RESID 82 (V): N 127.793 127.793 125.020 2.773 RESID 82 (V): HA 5.280 5.280 5.113 0.167 RESID 82 (V): C 172.680 172.680 174.219 -1.539 RESID 82 (V): CA 60.100 60.100 60.160 -0.060 RESID 82 (V): CB 35.280 35.280 36.062 -0.782 RESID 82 (V): H 8.800 8.800 9.030 -0.230 RESID 83 (A): N 130.911 130.911 128.892 2.019 RESID 83 (A): HA 5.389 5.389 5.618 -0.229 RESID 83 (A): C 175.870 175.870 175.965 -0.095 RESID 83 (A): CA 50.000 50.000 49.287 0.713 RESID 83 (A): CB 23.722 23.722 22.847 0.875 RESID 83 (A): H 9.252 9.252 8.813 0.439 RESID 84 (L): N 124.269 124.269 121.997 2.272 RESID 84 (L): HA 5.508 5.508 5.381 0.127 RESID 84 (L): C 175.490 175.490 175.357 0.133 RESID 84 (L): CA 53.670 53.670 53.939 -0.269 RESID 84 (L): CB 45.000 45.000 45.847 -0.847 RESID 84 (L): H 10.378 10.378 9.034 1.344 RESID 85 (Y): N 115.826 115.826 119.862 -4.036 RESID 85 (Y): HA 4.950 4.950 5.289 -0.339 RESID 85 (Y): C 172.661 172.661 173.605 -0.944 RESID 85 (Y): CA 55.853 55.853 55.292 0.561 RESID 85 (Y): CB 43.200 43.200 41.469 1.731 RESID 85 (Y): H 9.200 9.200 8.774 0.426 RESID 86 (G): N 106.802 106.802 105.642 1.160 RESID 86 (G): C 170.348 170.348 171.003 -0.655 RESID 86 (G): CA 44.687 44.687 44.572 0.116 RESID 86 (G): H 8.752 8.752 8.413 0.339 RESID 87 (L): N 120.860 120.860 121.738 -0.878 RESID 87 (L): HA 5.476 5.476 4.976 0.500 RESID 87 (L): C 177.720 177.720 174.892 2.828 RESID 87 (L): CA 52.630 52.630 52.626 0.004 RESID 87 (L): CB 45.900 45.900 45.141 0.759 RESID 87 (L): H 6.320 6.320 7.760 -1.440 RESID 88 (G): N 109.910 109.910 110.398 -0.488 RESID 88 (G): C 171.386 171.386 172.785 -1.399 RESID 88 (G): CA 45.710 45.710 44.480 1.230 RESID 88 (G): H 8.320 8.320 8.006 0.314 RESID 89 (D): N 121.580 121.580 119.686 1.894 RESID 89 (D): HA 5.190 5.190 4.446 0.744 RESID 89 (D): C 176.608 176.608 176.618 -0.010 RESID 89 (D): CA 52.200 52.200 53.437 -1.237 RESID 89 (D): CB 41.900 41.900 40.683 1.217 RESID 90 (Q): N 123.900 123.900 113.950 9.950 RESID 90 (Q): HA 3.645 3.645 3.936 -0.291 RESID 90 (Q): C 173.523 173.523 175.216 -1.693 RESID 90 (Q): CA 58.706 58.706 57.782 0.924 RESID 90 (Q): CB 28.800 28.800 26.674 2.126 RESID 90 (Q): H 8.726 8.726 8.503 0.223 RESID 91 (L): N 117.080 117.080 116.227 0.853 RESID 91 (L): HA 4.470 4.470 4.447 0.023 RESID 91 (L): C 179.840 179.840 177.580 2.260 RESID 91 (L): CA 55.800 55.800 55.137 0.663 RESID 91 (L): CB 41.640 41.640 42.854 -1.214 RESID 91 (L): H 7.092 7.092 8.302 -1.210 RESID 92 (G): N 110.460 110.460 106.422 4.038 RESID 92 (G): C 174.824 174.824 175.428 -0.604 RESID 92 (G): CA 46.390 46.390 45.585 0.805 RESID 92 (G): H 9.243 9.243 8.845 0.398 RESID 93 (Y): N 118.140 118.140 123.807 -5.667 RESID 93 (Y): HA 5.173 5.173 4.447 0.726 RESID 93 (Y): C 177.805 177.805 175.686 2.119 RESID 93 (Y): CA 57.430 57.430 57.343 0.087 RESID 93 (Y): CB 39.300 39.300 35.944 3.356 RESID 93 (Y): H 7.252 7.252 9.403 -2.151 RESID 94 (G): N 112.455 112.455 109.483 2.972 RESID 94 (G): C 177.740 177.740 175.715 2.025 RESID 94 (G): CA 49.880 49.880 45.932 3.948 RESID 94 (G): H 8.154 8.154 8.247 -0.093 RESID 95 (E): N 123.040 123.040 120.811 2.229 RESID 95 (E): HA 4.000 4.000 4.347 -0.347 RESID 95 (E): C 175.145 175.145 176.968 -1.823 RESID 95 (E): CA 57.950 57.950 58.204 -0.254 RESID 95 (E): CB 27.400 27.400 30.243 -2.843 RESID 96 (W): N 118.000 118.000 119.579 -1.579 RESID 96 (W): HA 5.213 5.213 4.684 0.529 RESID 96 (W): C 176.616 176.616 175.820 0.796 RESID 96 (W): CA 57.120 57.120 55.583 1.537 RESID 96 (W): CB 29.970 29.970 28.637 1.333 RESID 96 (W): H 7.785 7.785 7.982 -0.197 RESID 97 (F): N 123.268 123.268 120.765 2.503 RESID 97 (F): HA 4.660 4.660 4.466 0.194 RESID 97 (F): CA 58.742 58.742 60.782 -2.040 RESID 97 (F): CB 40.835 40.835 39.767 1.068 RESID 97 (F): H 7.054 7.054 7.560 -0.506 RESID 98 (L): HA 3.440 3.440 4.250 -0.810 RESID 98 (L): C 176.613 176.613 175.968 0.645 RESID 98 (L): CA 56.000 56.000 53.179 2.821 RESID 98 (L): CB 38.600 38.600 41.020 -2.420 RESID 98 (L): H 8.584 8.584 7.596 0.988 RESID 99 (D): N 123.268 123.268 122.632 0.636 RESID 99 (D): HA 3.965 3.965 3.930 0.035 RESID 99 (D): C 178.876 178.876 176.841 2.035 RESID 99 (D): CA 59.260 59.260 57.675 1.585 RESID 99 (D): CB 40.350 40.350 40.443 -0.093 RESID 100 (A): N 119.124 119.124 120.080 -0.956 RESID 100 (A): HA 3.822 3.822 4.092 -0.270 RESID 100 (A): C 178.490 178.490 179.141 -0.651 RESID 100 (A): CA 55.100 55.100 53.889 1.211 RESID 100 (A): CB 19.700 19.700 18.203 1.497 RESID 100 (A): H 8.400 8.400 7.404 0.996 RESID 101 (L): N 118.687 118.687 120.828 -2.141 RESID 101 (L): HA 3.674 3.674 3.878 -0.204 RESID 101 (L): C 179.050 179.050 178.477 0.573 RESID 101 (L): CA 57.800 57.800 57.173 0.627 RESID 101 (L): CB 42.650 42.650 41.518 1.132 RESID 101 (L): H 6.518 6.518 7.398 -0.880 RESID 102 (G): N 104.410 104.410 106.240 -1.830 RESID 102 (G): C 176.056 176.056 175.897 0.159 RESID 102 (G): CA 47.750 47.750 47.108 0.642 RESID 102 (G): H 7.712 7.712 7.658 0.054 RESID 103 (M): N 120.550 120.550 121.394 -0.844 RESID 103 (M): HA 4.256 4.256 4.287 -0.031 RESID 103 (M): C 179.650 179.650 178.467 1.183 RESID 103 (M): CA 59.450 59.450 59.393 0.057 RESID 103 (M): CB 32.300 32.300 32.696 -0.396 RESID 103 (M): H 8.485 8.485 7.471 1.014 RESID 104 (L): N 123.480 123.480 120.376 3.104 RESID 104 (L): HA 4.061 4.061 4.260 -0.199 RESID 104 (L): C 177.750 177.750 178.623 -0.873 RESID 104 (L): CA 58.100 58.100 57.520 0.580 RESID 104 (L): CB 41.450 41.450 41.202 0.248 RESID 104 (L): H 8.392 8.392 8.288 0.104 RESID 105 (H): N 119.570 119.570 120.335 -0.765 RESID 105 (H): HA 3.852 3.852 4.110 -0.258 RESID 105 (H): C 177.550 177.550 177.033 0.517 RESID 105 (H): CA 61.000 61.000 60.864 0.136 RESID 105 (H): CB 28.820 28.820 30.165 -1.345 RESID 105 (H): H 8.247 8.247 8.045 0.202 RESID 106 (D): N 119.780 119.780 119.688 0.092 RESID 106 (D): HA 4.333 4.333 4.368 -0.035 RESID 106 (D): C 179.410 179.410 178.392 1.018 RESID 106 (D): CA 57.800 57.800 57.282 0.518 RESID 106 (D): CB 40.600 40.600 41.128 -0.528 RESID 107 (K): N 121.660 121.660 118.555 3.105 RESID 107 (K): HA 4.100 4.100 4.093 0.007 RESID 107 (K): C 178.316 178.316 178.385 -0.069 RESID 107 (K): CA 58.750 58.750 59.037 -0.287 RESID 107 (K): CB 31.850 31.850 32.612 -0.762 RESID 108 (L): N 116.050 116.050 117.666 -1.616 RESID 108 (L): HA 4.010 4.010 4.407 -0.397 RESID 108 (L): C 179.050 179.050 178.103 0.947 RESID 108 (L): CA 56.240 56.240 55.835 0.405 RESID 108 (L): CB 41.800 41.800 42.513 -0.713 RESID 108 (L): H 8.072 8.072 7.623 0.449 RESID 109 (S): N 116.280 116.280 115.402 0.878 RESID 109 (S): HA 4.300 4.300 4.263 0.037 RESID 109 (S): C 175.848 175.848 175.791 0.057 RESID 109 (S): CA 62.410 62.410 61.591 0.819 RESID 109 (S): CB 62.850 62.850 63.358 -0.507 RESID 109 (S): H 8.366 8.366 8.046 0.320 RESID 110 (T): N 110.416 110.416 110.436 -0.020 RESID 110 (T): HA 4.614 4.614 4.283 0.331 RESID 110 (T): C 175.675 175.675 175.319 0.356 RESID 110 (T): CA 62.030 62.030 63.894 -1.863 RESID 110 (T): CB 68.810 68.810 68.752 0.057 RESID 110 (T): H 7.185 7.185 7.938 -0.753 RESID 111 (K): N 120.090 120.090 120.350 -0.260 RESID 111 (K): HA 4.513 4.513 4.412 0.101 RESID 111 (K): C 176.814 176.814 176.624 0.190 RESID 111 (K): CA 55.730 55.730 55.739 -0.008 RESID 111 (K): CB 30.930 30.930 32.484 -1.554 RESID 112 (G): N 107.540 107.540 108.103 -0.563 RESID 112 (G): C 176.223 176.223 174.164 2.059 RESID 112 (G): CA 46.926 46.926 45.334 1.592 RESID 112 (G): H 8.315 8.315 7.529 0.786 RESID 113 (V): N 113.536 113.536 114.486 -0.950 RESID 113 (V): HA 4.494 4.494 4.416 0.078 RESID 113 (V): C 174.560 174.560 174.746 -0.186 RESID 113 (V): CA 59.550 59.550 60.655 -1.105 RESID 113 (V): CB 32.800 32.800 32.376 0.424 RESID 113 (V): H 6.835 6.835 6.947 -0.112 RESID 114 (K): N 122.920 122.920 121.574 1.346 RESID 114 (K): HA 4.494 4.494 4.473 0.022 RESID 114 (K): C 174.925 174.925 174.746 0.179 RESID 114 (K): CA 54.280 54.280 54.403 -0.123 RESID 114 (K): CB 33.630 33.630 33.777 -0.147 RESID 115 (F): N 123.140 123.140 124.561 -1.421 RESID 115 (F): HA 5.700 5.700 5.249 0.451 RESID 115 (F): C 177.580 177.580 176.603 0.977 RESID 115 (F): CA 58.677 58.677 57.201 1.476 RESID 115 (F): CB 41.120 41.120 39.979 1.141 RESID 115 (F): H 8.506 8.506 8.714 -0.208 RESID 116 (V): N 115.737 115.737 119.961 -4.224 RESID 116 (V): HA 4.478 4.478 4.669 -0.191 RESID 116 (V): C 175.300 175.300 175.636 -0.336 RESID 116 (V): CA 58.877 58.877 60.211 -1.333 RESID 116 (V): CB 34.120 34.120 33.557 0.563 RESID 116 (V): H 8.860 8.860 8.948 -0.088 RESID 117 (G): N 108.137 108.137 112.747 -4.610 RESID 117 (G): C 176.110 176.110 174.181 1.929 RESID 117 (G): CA 47.500 47.500 45.077 2.423 RESID 117 (G): H 9.838 9.838 9.489 0.349 RESID 118 (Y): N 120.380 120.380 119.752 0.628 RESID 118 (Y): HA 4.970 4.970 4.490 0.480 RESID 118 (Y): C 177.630 177.630 174.747 2.883 RESID 118 (Y): CA 55.800 55.800 60.336 -4.536 RESID 118 (Y): CB 35.970 35.970 38.151 -2.181 RESID 118 (Y): H 8.652 8.652 8.201 0.451 RESID 119 (W): N 126.040 126.040 118.529 7.511 RESID 119 (W): HA 6.021 6.021 5.210 0.811 RESID 119 (W): C 173.000 173.000 173.927 -0.927 RESID 119 (W): CA 53.820 53.820 56.079 -2.259 RESID 119 (W): CB 36.050 36.050 33.555 2.495 RESID 119 (W): H 8.070 8.070 8.469 -0.399 RESID 120 (P): HA 4.784 4.784 4.602 0.182 RESID 120 (P): C 176.870 176.870 176.496 0.374 RESID 120 (P): CA 63.780 63.780 62.875 0.905 RESID 120 (P): CB 31.990 31.990 32.336 -0.346 RESID 121 (T): N 109.310 109.310 114.583 -5.273 RESID 121 (T): HA 4.073 4.073 4.515 -0.442 RESID 121 (T): C 176.324 176.324 175.148 1.176 RESID 121 (T): CA 61.250 61.250 62.720 -1.470 RESID 121 (T): CB 69.730 69.730 69.326 0.404 RESID 121 (T): H 7.370 7.370 8.275 -0.905 RESID 122 (E): N 123.937 123.937 120.624 3.313 RESID 122 (E): HA 4.224 4.224 4.067 0.157 RESID 122 (E): C 177.737 177.737 177.615 0.122 RESID 122 (E): CA 58.200 58.200 57.195 1.005 RESID 122 (E): CB 29.800 29.800 29.525 0.275 RESID 123 (G): N 114.563 114.563 111.319 3.244 RESID 123 (G): C 173.783 173.783 173.537 0.246 RESID 123 (G): CA 45.380 45.380 45.215 0.165 RESID 123 (G): H 9.144 9.144 8.687 0.457 RESID 124 (Y): N 118.800 118.800 116.484 2.316 RESID 124 (Y): HA 5.218 5.218 4.441 0.777 RESID 124 (Y): C 175.673 175.673 175.745 -0.072 RESID 124 (Y): CA 56.950 56.950 55.690 1.260 RESID 124 (Y): CB 41.100 41.100 38.366 2.734 RESID 124 (Y): H 7.895 7.895 7.243 0.652 RESID 125 (E): N 124.790 124.790 119.780 5.010 RESID 125 (E): HA 4.685 4.685 4.270 0.415 RESID 125 (E): C 172.877 172.877 175.662 -2.785 RESID 125 (E): CA 55.700 55.700 55.838 -0.138 RESID 125 (E): CB 31.340 31.340 30.396 0.944 RESID 126 (F): N 118.670 118.670 116.048 2.622 RESID 126 (F): HA 4.841 4.841 4.745 0.096 RESID 126 (F): C 173.800 173.800 175.485 -1.685 RESID 126 (F): CA 56.950 56.950 56.573 0.377 RESID 126 (F): CB 40.300 40.300 39.512 0.788 RESID 126 (F): H 7.645 7.645 7.393 0.252 RESID 127 (T): N 107.038 107.038 113.360 -6.322 RESID 127 (T): HA 4.370 4.370 4.506 -0.136 RESID 127 (T): C 175.100 175.100 174.884 0.216 RESID 127 (T): CA 61.080 61.080 62.217 -1.137 RESID 127 (T): CB 70.500 70.500 69.667 0.833 RESID 127 (T): H 7.306 7.306 8.893 -1.587 RESID 128 (S): N 118.150 118.150 121.088 -2.938 RESID 128 (S): HA 4.650 4.650 4.633 0.017 RESID 128 (S): C 175.760 175.760 173.787 1.973 RESID 128 (S): CA 55.813 55.813 57.814 -2.001 RESID 128 (S): CB 65.300 65.300 63.751 1.550 RESID 128 (S): H 7.354 7.354 8.364 -1.010 RESID 129 (P): HA 4.764 4.764 4.334 0.430 RESID 129 (P): C 178.860 178.860 178.115 0.745 RESID 129 (P): CA 62.728 62.728 63.673 -0.945 RESID 129 (P): CB 32.400 32.400 32.411 -0.011 RESID 130 (K): N 122.158 122.158 119.719 2.439 RESID 130 (K): HA 4.210 4.210 4.017 0.193 RESID 130 (K): C 176.890 176.890 175.245 1.645 RESID 130 (K): CA 61.375 61.375 60.464 0.911 RESID 130 (K): CB 30.350 30.350 30.988 -0.637 RESID 131 (P): HA 4.533 4.533 4.348 0.185 RESID 131 (P): C 173.810 173.810 175.607 -1.797 RESID 131 (P): CA 64.510 64.510 63.165 1.345 RESID 131 (P): CB 31.745 31.745 31.212 0.533 RESID 132 (V): N 114.480 114.480 112.566 1.914 RESID 132 (V): HA 5.158 5.158 5.122 0.036 RESID 132 (V): C 175.137 175.137 174.025 1.112 RESID 132 (V): CA 59.800 59.800 59.296 0.504 RESID 132 (V): CB 34.780 34.780 35.654 -0.875 RESID 132 (V): H 6.716 6.716 7.405 -0.689 RESID 133 (I): N 120.670 120.670 113.064 7.606 RESID 133 (I): HA 4.392 4.392 4.567 -0.175 RESID 133 (I): C 175.485 175.485 174.807 0.678 RESID 133 (I): CA 60.000 60.000 59.248 0.752 RESID 133 (I): CB 42.020 42.020 41.351 0.669 RESID 133 (I): H 8.740 8.740 8.544 0.196 RESID 134 (A): N 122.454 122.454 123.370 -0.916 RESID 134 (A): HA 3.953 3.953 3.918 0.035 RESID 134 (A): C 178.387 178.387 177.340 1.047 RESID 134 (A): CA 53.050 53.050 53.338 -0.288 RESID 134 (A): CB 16.982 16.982 17.076 -0.094 RESID 134 (A): H 8.490 8.490 8.569 -0.079 RESID 135 (D): N 117.310 117.310 116.848 0.462 RESID 135 (D): HA 4.244 4.244 4.302 -0.058 RESID 135 (D): C 176.390 176.390 176.249 0.141 RESID 135 (D): CA 55.120 55.120 54.583 0.537 RESID 135 (D): CB 39.865 39.865 39.860 0.005 RESID 136 (G): N 104.336 104.336 103.675 0.661 RESID 136 (G): C 174.940 174.940 175.678 -0.738 RESID 136 (G): CA 45.150 45.150 45.227 -0.077 RESID 136 (G): H 7.592 7.592 7.767 -0.175 RESID 137 (Q): N 118.675 118.675 118.154 0.521 RESID 137 (Q): HA 4.062 4.062 4.532 -0.470 RESID 137 (Q): C 176.420 176.420 175.492 0.928 RESID 137 (Q): CA 57.760 57.760 55.734 2.026 RESID 137 (Q): CB 30.400 30.400 29.928 0.472 RESID 137 (Q): H 7.843 7.843 7.899 -0.056 RESID 138 (L): N 118.160 118.160 119.935 -1.775 RESID 138 (L): HA 4.961 4.961 4.767 0.194 RESID 138 (L): C 175.700 175.700 174.188 1.512 RESID 138 (L): CA 53.705 53.705 54.830 -1.125 RESID 138 (L): CB 46.480 46.480 46.222 0.258 RESID 138 (L): H 7.356 7.356 7.357 -0.001 RESID 139 (F): N 119.060 119.060 122.464 -3.404 RESID 139 (F): HA 5.344 5.344 5.013 0.331 RESID 139 (F): C 178.850 178.850 177.555 1.295 RESID 139 (F): CA 56.670 56.670 57.761 -1.091 RESID 139 (F): CB 43.652 43.652 40.114 3.538 RESID 139 (F): H 10.026 10.026 9.354 0.672 RESID 140 (V): N 109.905 109.905 117.652 -7.747 RESID 140 (V): HA 3.500 3.500 3.858 -0.358 RESID 140 (V): C 172.860 172.860 174.742 -1.882 RESID 140 (V): CA 61.812 61.812 61.888 -0.076 RESID 140 (V): CB 30.250 30.250 30.317 -0.067 RESID 140 (V): H 7.550 7.550 8.522 -0.972 RESID 141 (G): N 106.600 106.600 107.502 -0.902 RESID 141 (G): C 171.350 171.350 172.723 -1.373 RESID 141 (G): CA 45.460 45.460 44.665 0.795 RESID 141 (G): H 7.052 7.052 7.255 -0.203 RESID 142 (L): N 117.820 117.820 119.731 -1.911 RESID 142 (L): HA 4.962 4.962 3.960 1.002 RESID 142 (L): CA 55.600 55.600 54.117 1.483 RESID 142 (L): CB 37.930 37.930 42.507 -4.577 RESID 142 (L): H 7.643 7.643 8.132 -0.489 RESID 143 (A): HA 4.220 4.220 3.839 0.381 RESID 143 (A): C 175.505 175.505 175.278 0.227 RESID 143 (A): CA 49.600 49.600 50.033 -0.433 RESID 143 (A): CB 23.330 23.330 18.384 4.946 RESID 144 (L): N 124.960 124.960 123.929 1.031 RESID 144 (L): HA 4.780 4.780 4.394 0.386 RESID 144 (L): C 174.700 174.700 175.312 -0.612 RESID 144 (L): CA 52.790 52.790 53.546 -0.756 RESID 144 (L): CB 45.300 45.300 44.993 0.306 RESID 144 (L): H 8.583 8.583 8.135 0.448 RESID 145 (D): N 119.100 119.100 122.398 -3.298 RESID 145 (D): HA 5.422 5.422 5.018 0.404 RESID 145 (D): C 176.180 176.180 174.818 1.362 RESID 145 (D): CA 53.600 53.600 53.315 0.285 RESID 145 (D): CB 43.180 43.180 43.577 -0.397 RESID 147 (T): HA 4.093 4.093 4.534 -0.441 RESID 147 (T): C 175.858 175.858 175.465 0.393 RESID 147 (T): CA 66.400 66.400 63.539 2.861 RESID 147 (T): CB 69.400 69.400 70.674 -1.274 RESID 147 (T): H 8.745 8.745 9.091 -0.346 RESID 148 (N): N 115.408 115.408 119.569 -4.161 RESID 148 (N): HA 5.010 5.010 4.833 0.177 RESID 148 (N): C 175.750 175.750 175.585 0.165 RESID 148 (N): CA 53.400 53.400 55.102 -1.702 RESID 148 (N): CB 41.900 41.900 39.746 2.154 RESID 148 (N): H 8.975 8.975 8.856 0.119 RESID 149 (Q): N 117.900 117.900 116.949 0.951 RESID 149 (Q): HA 4.936 4.936 4.565 0.371 RESID 149 (Q): C 178.280 178.280 175.019 3.261 RESID 149 (Q): CA 53.730 53.730 54.826 -1.096 RESID 149 (Q): CB 29.790 29.790 31.834 -2.044 RESID 149 (Q): H 7.430 7.430 8.670 -1.240 RESID 150 (Y): N 121.060 121.060 114.981 6.079 RESID 150 (Y): HA 4.671 4.671 4.706 -0.035 RESID 150 (Y): C 178.680 178.680 176.268 2.412 RESID 150 (Y): CA 57.930 57.930 58.916 -0.986 RESID 150 (Y): CB 38.860 38.860 38.776 0.084 RESID 150 (Y): H 8.115 8.115 8.106 0.009 RESID 151 (D): N 121.175 121.175 122.174 -0.999 RESID 151 (D): CA 57.000 57.000 55.864 1.136 RESID 151 (D): CB 42.000 42.000 40.358 1.642 RESID 152 (L): HA 4.590 4.590 4.481 0.109 RESID 152 (L): C 178.300 178.300 177.092 1.208 RESID 152 (L): CA 54.788 54.788 56.377 -1.589 RESID 152 (L): CB 42.200 42.200 41.428 0.772 RESID 153 (S): N 116.170 116.170 117.197 -1.027 RESID 153 (S): HA 3.911 3.911 4.087 -0.176 RESID 153 (S): CA 63.400 63.400 62.331 1.069 RESID 153 (S): CB 63.200 63.200 62.475 0.725 RESID 153 (S): H 7.378 7.378 8.191 -0.813 RESID 154 (D): N 121.640 121.640 121.617 0.023 RESID 154 (D): HA 4.240 4.240 4.286 -0.046 RESID 154 (D): CA 59.300 59.300 57.597 1.703 RESID 154 (D): CB 40.000 40.000 40.974 -0.974 RESID 155 (E): HA 4.170 4.170 3.988 0.182 RESID 155 (E): C 179.420 179.420 178.890 0.530 RESID 155 (E): CA 59.200 59.200 59.142 0.058 RESID 155 (E): CB 29.480 29.480 29.566 -0.086 RESID 156 (R): N 121.230 121.230 118.200 3.030 RESID 156 (R): HA 4.276 4.276 4.203 0.073 RESID 156 (R): C 177.350 177.350 179.274 -1.924 RESID 156 (R): CA 59.950 59.950 58.797 1.153 RESID 156 (R): CB 31.100 31.100 29.683 1.417 RESID 157 (I): N 118.190 118.190 119.343 -1.153 RESID 157 (I): HA 3.430 3.430 3.759 -0.329 RESID 157 (I): C 178.480 178.480 177.965 0.515 RESID 157 (I): CA 66.560 66.560 65.036 1.524 RESID 157 (I): CB 38.480 38.480 37.957 0.523 RESID 157 (I): H 8.705 8.705 7.321 1.384 RESID 158 (Q): N 119.975 119.975 120.586 -0.611 RESID 158 (Q): HA 3.956 3.956 3.890 0.066 RESID 158 (Q): C 178.730 178.730 178.280 0.450 RESID 158 (Q): CA 60.700 60.700 59.357 1.343 RESID 158 (Q): CB 28.482 28.482 28.309 0.173 RESID 158 (Q): H 8.262 8.262 8.579 -0.317 RESID 159 (S): N 115.466 115.466 114.967 0.499 RESID 159 (S): HA 4.446 4.446 4.301 0.145 RESID 159 (S): C 177.320 177.320 176.754 0.566 RESID 159 (S): CA 63.500 63.500 61.054 2.446 RESID 159 (S): CB 63.818 63.818 63.161 0.657 RESID 159 (S): H 8.440 8.440 7.936 0.504 RESID 160 (W): N 126.784 126.784 124.872 1.912 RESID 160 (W): HA 4.454 4.454 4.442 0.012 RESID 160 (W): C 177.934 177.934 177.778 0.156 RESID 160 (W): CA 62.745 62.745 62.141 0.604 RESID 160 (W): CB 29.350 29.350 29.346 0.004 RESID 160 (W): H 9.243 9.243 7.796 1.447 RESID 161 (C): N 116.395 116.395 118.233 -1.838 RESID 161 (C): HA 3.886 3.886 3.872 0.014 RESID 161 (C): C 176.245 176.245 177.131 -0.886 RESID 161 (C): CA 65.300 65.300 64.607 0.693 RESID 161 (C): CB 27.723 27.723 27.299 0.424 RESID 161 (C): H 8.845 8.845 9.016 -0.171 RESID 162 (E): N 118.030 118.030 119.415 -1.385 RESID 162 (E): HA 3.920 3.920 3.874 0.046 RESID 162 (E): C 178.700 178.700 178.741 -0.041 RESID 162 (E): CA 59.800 59.800 59.534 0.266 RESID 162 (E): CB 29.500 29.500 29.251 0.249 RESID 163 (Q): N 120.650 120.650 119.757 0.893 RESID 163 (Q): HA 4.173 4.173 4.053 0.120 RESID 163 (Q): C 179.700 179.700 178.523 1.177 RESID 163 (Q): CA 59.688 59.688 59.001 0.687 RESID 163 (Q): CB 28.900 28.900 28.775 0.125 RESID 163 (Q): H 8.148 8.148 7.788 0.360 RESID 164 (I): N 114.836 114.836 116.643 -1.807 RESID 164 (I): HA 4.060 4.060 3.644 0.416 RESID 164 (I): C 178.676 178.676 177.768 0.908 RESID 164 (I): CA 66.160 66.160 64.420 1.740 RESID 164 (I): CB 37.630 37.630 37.365 0.265 RESID 164 (I): H 8.958 8.958 8.256 0.702 RESID 165 (L): N 123.700 123.700 119.903 3.797 RESID 165 (L): HA 4.100 4.100 4.063 0.037 RESID 165 (L): C 180.548 180.548 178.240 2.308 RESID 165 (L): CA 58.150 58.150 58.302 -0.152 RESID 165 (L): CB 41.130 41.130 41.341 -0.211 RESID 165 (L): H 7.830 7.830 7.715 0.115 RESID 166 (N): N 120.160 120.160 118.422 1.738 RESID 166 (N): HA 4.570 4.570 4.315 0.255 RESID 166 (N): C 175.690 175.690 177.274 -1.584 RESID 166 (N): CA 55.946 55.946 56.686 -0.740 RESID 166 (N): CB 38.480 38.480 38.488 -0.008 RESID 166 (N): H 7.706 7.706 8.079 -0.373 RESID 167 (E): N 121.286 121.286 119.868 1.418 RESID 167 (E): HA 4.104 4.104 4.478 -0.374 RESID 167 (E): C 180.520 180.520 177.823 2.697 RESID 167 (E): CA 59.920 59.920 58.240 1.680 RESID 167 (E): CB 30.925 30.925 29.841 1.084 RESID 168 (M): N 118.622 118.622 116.481 2.141 RESID 168 (M): HA 3.996 3.996 4.892 -0.896 RESID 168 (M): C 176.856 176.856 178.476 -1.620 RESID 168 (M): CA 59.500 59.500 58.471 1.029 RESID 168 (M): CB 33.700 33.700 33.334 0.366 RESID 168 (M): H 8.723 8.723 8.228 0.495 RESID 169 (A): N 121.760 121.760 123.149 -1.389 RESID 169 (A): HA 4.156 4.156 4.258 -0.102 RESID 169 (A): C 179.790 179.790 179.061 0.729 RESID 169 (A): CA 54.800 54.800 55.003 -0.203 RESID 169 (A): CB 18.220 18.220 18.262 -0.042 RESID 169 (A): H 7.494 7.494 8.307 -0.813 RESID 170 (E): N 116.970 116.970 117.962 -0.992 RESID 170 (E): HA 4.091 4.091 3.935 0.156 RESID 170 (E): C 177.745 177.745 177.965 -0.220 RESID 170 (E): CA 58.000 58.000 58.712 -0.712 RESID 170 (E): CB 29.730 29.730 29.065 0.665 RESID 171 (H): N 118.150 118.150 115.737 2.413 RESID 171 (H): HA 4.470 4.470 4.407 0.063 RESID 171 (H): C 175.848 175.848 175.734 0.114 RESID 171 (H): CA 57.600 57.600 57.800 -0.200 RESID 171 (H): CB 30.800 30.800 30.551 0.249 RESID 171 (H): H 7.717 7.717 7.599 0.118 RESID 172 (Y): N 119.483 119.483 117.322 2.161 RESID 172 (Y): HA 4.591 4.591 4.591 -0.000 RESID 172 (Y): C 174.590 174.590 176.225 -1.635 RESID 172 (Y): CA 57.813 57.813 57.973 -0.160 RESID 172 (Y): CB 38.900 38.900 39.466 -0.566 RESID 172 (Y): H 7.778 7.778 7.932 -0.154 N HA C CA CB H RESID 3 (M): -0.417 0.427 -1.430 0.538 -0.540 -0.296 RESID 4 (G): 6.223 ----- -1.710 -0.330 ----- 0.079 RESID 5 (L): 6.556 1.051 0.989 -0.324 0.847 0.882 RESID 6 (F): 0.726 0.029 0.931 0.612 -0.105 -0.010 RESID 7 (Y): 0.811 0.198 -2.089 -0.844 -0.318 0.182 RESID 8 (G): -0.348 ----- -1.712 -1.873 ----- -1.717 RESID 9 (S): -1.977 ----- 0.425 -2.152 ----- 1.274 RESID 17 (A): ----- -0.189 -1.094 -0.146 -0.018 0.518 RESID 18 (A): -1.406 -0.217 -0.667 -0.094 0.183 -1.114 RESID 19 (E): -1.745 -0.386 -0.757 -0.180 -0.252 ----- RESID 20 (K): 0.263 0.265 -3.813 -2.235 0.500 ----- RESID 21 (I): ----- -0.172 -0.227 -0.142 0.180 -0.462 RESID 22 (R): -0.357 -0.360 -1.016 0.068 -1.008 ----- RESID 23 (D): -0.673 -0.105 -0.409 0.187 -0.509 ----- RESID 24 (I): 1.912 -0.081 0.421 -0.189 0.255 0.098 RESID 25 (I): 3.451 -0.265 0.186 2.786 -1.154 0.446 RESID 26 (G): 3.935 ----- 1.511 -0.104 ----- 0.186 RESID 27 (P): ----- -0.094 0.215 0.734 -0.084 ----- RESID 28 (E): -0.357 0.050 0.072 -0.249 -0.634 ----- RESID 29 (L): 7.544 -0.339 0.408 1.125 0.294 0.443 RESID 30 (V): -2.420 -0.102 -1.651 -0.806 0.844 -0.158 RESID 31 (T): 3.927 -0.321 -0.091 0.562 -0.675 -0.465 RESID 32 (L): 2.184 0.250 0.134 -0.118 0.724 0.111 RESID 33 (H): -1.796 -0.535 -2.253 0.724 1.352 0.114 RESID 34 (N): 2.854 -0.469 2.263 -0.599 0.406 0.662 RESID 35 (L): 2.011 0.104 -0.535 0.483 1.490 0.014 RESID 36 (K): 3.555 -0.088 -0.623 0.920 0.392 ----- RESID 37 (D): -0.946 0.044 -0.340 0.373 0.959 ----- RESID 38 (D): 0.110 0.004 -1.114 -1.539 0.061 ----- RESID 39 (S): -2.838 -0.046 0.527 -2.012 1.400 -0.322 RESID 40 (P): ----- -0.523 -1.620 -1.114 -0.398 ----- RESID 41 (K): 1.559 -0.244 0.980 -0.423 0.670 ----- RESID 42 (L): -2.797 0.206 0.245 -0.329 0.779 0.091 RESID 43 (M): 2.220 -0.312 0.101 1.651 0.744 0.212 RESID 44 (E): -6.443 -0.302 -0.645 0.612 0.218 ----- RESID 45 (Q): -2.139 0.251 -0.751 -1.201 -0.211 0.298 RESID 46 (Y): -0.058 0.328 -1.118 1.351 3.497 -0.123 RESID 47 (D): -0.538 0.062 0.080 -0.751 1.051 ----- RESID 48 (V): 1.538 0.041 -0.173 -0.330 1.751 -0.261 RESID 49 (L): 0.354 0.559 -0.201 -1.919 0.304 0.657 RESID 50 (I): -3.179 1.185 0.942 -1.574 0.748 -0.029 RESID 51 (L): -0.920 1.970 -0.892 -0.286 -0.088 0.535 RESID 52 (G): -2.704 ----- 2.822 0.660 ----- 0.387 RESID 53 (I): 3.470 -0.401 1.663 -2.130 1.052 1.382 RESID 54 (P): ----- 0.443 -1.945 -1.021 0.500 ----- RESID 55 (T): 5.376 0.746 0.938 -1.713 2.314 0.104 RESID 56 (W): 10.874 ----- ----- -1.410 ----- 1.078 RESID 58 (F): ----- 2.035 2.738 -2.478 4.498 ----- RESID 59 (G): 5.862 ----- ----- 1.953 ----- 1.395 RESID 60 (E): ----- ----- -0.555 ----- ----- ----- RESID 61 (I): 2.522 0.836 ----- 0.224 0.917 0.161 RESID 62 (Q): ----- ----- ----- ----- 1.982 ----- RESID 63 (E): ----- 0.023 -0.788 -0.019 -0.028 ----- RESID 64 (D): 2.364 0.077 1.784 1.278 0.498 ----- RESID 65 (W): -1.802 -0.196 0.939 0.393 -0.895 -0.356 RESID 66 (E): 0.134 -0.388 -0.029 0.366 -0.690 ----- RESID 67 (A): -2.787 0.004 0.604 -0.313 -0.070 -0.779 RESID 68 (V): -3.735 0.348 -0.080 -2.580 0.306 -0.415 RESID 69 (W): 1.613 -0.162 2.009 -0.852 2.049 0.348 RESID 70 (D): -1.084 0.308 0.415 -0.180 -1.240 ----- RESID 71 (Q): 2.722 -0.056 0.669 0.271 -0.780 0.054 RESID 72 (L): -3.254 -0.181 -0.569 -0.061 0.337 -0.352 RESID 73 (D): -4.052 -0.203 0.640 0.564 -0.648 ----- RESID 74 (D): -1.665 0.160 -0.512 -0.812 0.381 ----- RESID 75 (L): -1.457 0.134 0.288 -0.416 0.999 -0.300 RESID 76 (N): 3.914 0.184 0.010 -1.333 -1.164 0.821 RESID 77 (L): 0.208 -0.168 -1.575 -1.827 0.231 0.639 RESID 78 (E): -0.597 -0.366 0.647 0.740 0.014 ----- RESID 79 (G): 0.135 ----- 0.401 0.104 ----- -0.020 RESID 80 (K): -0.336 0.044 -0.855 0.633 -0.853 ----- RESID 81 (I): 0.831 0.440 -0.497 -1.539 0.230 -0.813 RESID 82 (V): 2.773 0.167 -1.539 -0.060 -0.782 -0.230 RESID 83 (A): 2.019 -0.229 -0.095 0.713 0.875 0.439 RESID 84 (L): 2.272 0.127 0.133 -0.269 -0.847 1.344 RESID 85 (Y): -4.036 -0.339 -0.944 0.561 1.731 0.426 RESID 86 (G): 1.160 ----- -0.655 0.116 ----- 0.339 RESID 87 (L): -0.878 0.500 2.828 0.004 0.759 -1.440 RESID 88 (G): -0.488 ----- -1.399 1.230 ----- 0.314 RESID 89 (D): 1.894 0.744 -0.010 -1.237 1.217 ----- RESID 90 (Q): 9.950 -0.291 -1.693 0.924 2.126 0.223 RESID 91 (L): 0.853 0.023 2.260 0.663 -1.214 -1.210 RESID 92 (G): 4.038 ----- -0.604 0.805 ----- 0.398 RESID 93 (Y): -5.667 0.726 2.119 0.087 3.356 -2.151 RESID 94 (G): 2.972 ----- 2.025 3.948 ----- -0.093 RESID 95 (E): 2.229 -0.347 -1.823 -0.254 -2.843 ----- RESID 96 (W): -1.579 0.529 0.796 1.537 1.333 -0.197 RESID 97 (F): 2.503 0.194 ----- -2.040 1.068 -0.506 RESID 98 (L): ----- -0.810 0.645 2.821 -2.420 0.988 RESID 99 (D): 0.636 0.035 2.035 1.585 -0.093 ----- RESID 100 (A): -0.956 -0.270 -0.651 1.211 1.497 0.996 RESID 101 (L): -2.141 -0.204 0.573 0.627 1.132 -0.880 RESID 102 (G): -1.830 ----- 0.159 0.642 ----- 0.054 RESID 103 (M): -0.844 -0.031 1.183 0.057 -0.396 1.014 RESID 104 (L): 3.104 -0.199 -0.873 0.580 0.248 0.104 RESID 105 (H): -0.765 -0.258 0.517 0.136 -1.345 0.202 RESID 106 (D): 0.092 -0.035 1.018 0.518 -0.528 ----- RESID 107 (K): 3.105 0.007 -0.069 -0.287 -0.762 ----- RESID 108 (L): -1.616 -0.397 0.947 0.405 -0.713 0.449 RESID 109 (S): 0.878 0.037 0.057 0.819 -0.507 0.320 RESID 110 (T): -0.020 0.331 0.356 -1.863 0.057 -0.753 RESID 111 (K): -0.260 0.101 0.190 -0.008 -1.554 ----- RESID 112 (G): -0.563 ----- 2.059 1.592 ----- 0.786 RESID 113 (V): -0.950 0.078 -0.186 -1.105 0.424 -0.112 RESID 114 (K): 1.346 0.022 0.179 -0.123 -0.147 ----- RESID 115 (F): -1.421 0.451 0.977 1.476 1.141 -0.208 RESID 116 (V): -4.224 -0.191 -0.336 -1.333 0.563 -0.088 RESID 117 (G): -4.610 ----- 1.929 2.423 ----- 0.349 RESID 118 (Y): 0.628 0.480 2.883 -4.536 -2.181 0.451 RESID 119 (W): 7.511 0.811 -0.927 -2.259 2.495 -0.399 RESID 120 (P): ----- 0.182 0.374 0.905 -0.346 ----- RESID 121 (T): -5.273 -0.442 1.176 -1.470 0.404 -0.905 RESID 122 (E): 3.313 0.157 0.122 1.005 0.275 ----- RESID 123 (G): 3.244 ----- 0.246 0.165 ----- 0.457 RESID 124 (Y): 2.316 0.777 -0.072 1.260 2.734 0.652 RESID 125 (E): 5.010 0.415 -2.785 -0.138 0.944 ----- RESID 126 (F): 2.622 0.096 -1.685 0.377 0.788 0.252 RESID 127 (T): -6.322 -0.136 0.216 -1.137 0.833 -1.587 RESID 128 (S): -2.938 0.017 1.973 -2.001 1.550 -1.010 RESID 129 (P): ----- 0.430 0.745 -0.945 -0.011 ----- RESID 130 (K): 2.439 0.193 1.645 0.911 -0.637 ----- RESID 131 (P): ----- 0.185 -1.797 1.345 0.533 ----- RESID 132 (V): 1.914 0.036 1.112 0.504 -0.875 -0.689 RESID 133 (I): 7.606 -0.175 0.678 0.752 0.669 0.196 RESID 134 (A): -0.916 0.035 1.047 -0.288 -0.094 -0.079 RESID 135 (D): 0.462 -0.058 0.141 0.537 0.005 ----- RESID 136 (G): 0.661 ----- -0.738 -0.077 ----- -0.175 RESID 137 (Q): 0.521 -0.470 0.928 2.026 0.472 -0.056 RESID 138 (L): -1.775 0.194 1.512 -1.125 0.258 -0.001 RESID 139 (F): -3.404 0.331 1.295 -1.091 3.538 0.672 RESID 140 (V): -7.747 -0.358 -1.882 -0.076 -0.067 -0.972 RESID 141 (G): -0.902 ----- -1.373 0.795 ----- -0.203 RESID 142 (L): -1.911 1.002 ----- 1.483 -4.577 -0.489 RESID 143 (A): ----- 0.381 0.227 -0.433 4.946 ----- RESID 144 (L): 1.031 0.386 -0.612 -0.756 0.306 0.448 RESID 145 (D): -3.298 0.404 1.362 0.285 -0.397 ----- RESID 147 (T): ----- -0.441 0.393 2.861 -1.274 -0.346 RESID 148 (N): -4.161 0.177 0.165 -1.702 2.154 0.119 RESID 149 (Q): 0.951 0.371 3.261 -1.096 -2.044 -1.240 RESID 150 (Y): 6.079 -0.035 2.412 -0.986 0.084 0.009 RESID 151 (D): -0.999 ----- ----- 1.136 1.642 ----- RESID 152 (L): ----- 0.109 1.208 -1.589 0.772 ----- RESID 153 (S): -1.027 -0.176 ----- 1.069 0.725 -0.813 RESID 154 (D): 0.023 -0.046 ----- 1.703 -0.974 ----- RESID 155 (E): ----- 0.182 0.530 0.058 -0.086 ----- RESID 156 (R): 3.030 0.073 -1.924 1.153 1.417 ----- RESID 157 (I): -1.153 -0.329 0.515 1.524 0.523 1.384 RESID 158 (Q): -0.611 0.066 0.450 1.343 0.173 -0.317 RESID 159 (S): 0.499 0.145 0.566 2.446 0.657 0.504 RESID 160 (W): 1.912 0.012 0.156 0.604 0.004 1.447 RESID 161 (C): -1.838 0.014 -0.886 0.693 0.424 -0.171 RESID 162 (E): -1.385 0.046 -0.041 0.266 0.249 ----- RESID 163 (Q): 0.893 0.120 1.177 0.687 0.125 0.360 RESID 164 (I): -1.807 0.416 0.908 1.740 0.265 0.702 RESID 165 (L): 3.797 0.037 2.308 -0.152 -0.211 0.115 RESID 166 (N): 1.738 0.255 -1.584 -0.740 -0.008 -0.373 RESID 167 (E): 1.418 -0.374 2.697 1.680 1.084 ----- RESID 168 (M): 2.141 -0.896 -1.620 1.029 0.366 0.495 RESID 169 (A): -1.389 -0.102 0.729 -0.203 -0.042 -0.813 RESID 170 (E): -0.992 0.156 -0.220 -0.712 0.665 ----- RESID 171 (H): 2.413 0.063 0.114 -0.200 0.249 0.118 RESID 172 (Y): 2.161 -0.000 -1.635 -0.160 -0.566 -0.154 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 145 Average Difference: -0.437 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 173 Average Difference: -0.067 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 153 Average Difference: -0.143 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 160 Average Difference: -0.028 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 143 Average Difference: -0.298 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 113 Average Difference: -0.040 +/- 0.676 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 119.541 3.425 RESID 2 (N): HA 5.175 5.175 5.194 -0.019 RESID 2 (N): C 175.200 175.200 173.928 1.272 RESID 2 (N): CA 52.920 52.920 52.758 0.162 RESID 2 (N): CB 40.000 40.000 41.247 -1.247 RESID 2 (N): H 9.392 9.392 8.302 1.090 RESID 3 (M): N 120.660 120.660 120.901 -0.241 RESID 3 (M): HA 5.565 5.565 5.110 0.455 RESID 3 (M): C 174.200 174.200 175.498 -1.298 RESID 3 (M): CA 54.550 54.550 54.217 0.333 RESID 3 (M): CB 34.100 34.100 34.994 -0.894 RESID 3 (M): H 8.745 8.745 8.710 0.035 RESID 4 (G): N 115.792 115.792 110.053 5.739 RESID 4 (G): C 170.444 170.444 172.105 -1.661 RESID 4 (G): CA 42.887 42.887 43.534 -0.647 RESID 4 (G): H 8.989 8.989 8.807 0.182 RESID 5 (L): N 131.175 131.175 125.936 5.239 RESID 5 (L): HA 6.322 6.322 5.254 1.068 RESID 5 (L): C 175.700 175.700 174.773 0.927 RESID 5 (L): CA 53.320 53.320 53.674 -0.354 RESID 5 (L): CB 44.700 44.700 43.530 1.170 RESID 5 (L): H 8.917 8.917 8.213 0.704 RESID 6 (F): N 125.990 125.990 125.382 0.608 RESID 6 (F): HA 5.738 5.738 5.562 0.176 RESID 6 (F): C 174.358 174.358 173.497 0.861 RESID 6 (F): CA 55.480 55.480 54.987 0.493 RESID 6 (F): CB 41.050 41.050 41.723 -0.673 RESID 6 (F): H 9.225 9.225 9.352 -0.127 RESID 7 (Y): N 118.040 118.040 117.528 0.512 RESID 7 (Y): HA 5.929 5.929 5.644 0.285 RESID 7 (Y): C 171.690 171.690 174.155 -2.465 RESID 7 (Y): CA 55.460 55.460 56.173 -0.713 RESID 7 (Y): CB 40.800 40.800 40.687 0.113 RESID 7 (Y): H 8.235 8.235 8.005 0.230 RESID 8 (G): N 106.640 106.640 107.274 -0.634 RESID 8 (G): C 171.682 171.682 172.774 -1.092 RESID 8 (G): CA 44.050 44.050 43.551 0.499 RESID 8 (G): H 6.996 6.996 8.880 -1.884 RESID 9 (S): N 118.164 118.164 121.288 -3.124 RESID 9 (S): C 174.560 174.560 173.556 1.004 RESID 9 (S): CA 57.140 57.140 57.799 -0.659 RESID 9 (S): H 9.680 9.680 9.181 0.499 RESID 17 (A): HA 3.630 3.630 3.898 -0.268 RESID 17 (A): C 177.740 177.740 179.124 -1.384 RESID 17 (A): CA 54.900 54.900 54.950 -0.050 RESID 17 (A): CB 17.790 17.790 17.707 0.083 RESID 17 (A): H 8.055 8.055 7.608 0.447 RESID 18 (A): N 120.026 120.026 121.021 -0.995 RESID 18 (A): HA 3.713 3.713 3.850 -0.137 RESID 18 (A): C 179.040 179.040 179.612 -0.572 RESID 18 (A): CA 54.860 54.860 54.925 -0.065 RESID 18 (A): CB 18.200 18.200 17.768 0.432 RESID 18 (A): H 7.015 7.015 7.263 -0.248 RESID 19 (E): N 116.656 116.656 117.962 -1.306 RESID 19 (E): HA 3.580 3.580 3.930 -0.350 RESID 19 (E): C 178.487 178.487 179.559 -1.072 RESID 19 (E): CA 59.670 59.670 59.822 -0.152 RESID 19 (E): CB 29.400 29.400 29.309 0.091 RESID 20 (K): N 120.100 120.100 119.914 0.186 RESID 20 (K): HA 4.346 4.346 4.105 0.241 RESID 20 (K): C 175.330 175.330 179.074 -3.744 RESID 20 (K): CA 57.100 57.100 59.108 -2.008 RESID 20 (K): CB 33.000 33.000 32.554 0.446 RESID 21 (I): HA 3.465 3.465 3.707 -0.242 RESID 21 (I): C 177.680 177.680 177.936 -0.256 RESID 21 (I): CA 65.640 65.640 65.575 0.065 RESID 21 (I): CB 38.030 38.030 37.998 0.032 RESID 21 (I): H 8.220 8.220 8.498 -0.278 RESID 22 (R): N 119.433 119.433 118.492 0.941 RESID 22 (R): HA 3.550 3.550 4.039 -0.489 RESID 22 (R): C 177.268 177.268 178.237 -0.969 RESID 22 (R): CA 59.760 59.760 58.705 1.055 RESID 22 (R): CB 28.900 28.900 29.002 -0.102 RESID 23 (D): N 118.945 118.945 120.059 -1.114 RESID 23 (D): HA 4.342 4.342 4.418 -0.076 RESID 23 (D): C 178.470 178.470 178.589 -0.119 RESID 23 (D): CA 57.450 57.450 57.205 0.245 RESID 23 (D): CB 40.370 40.370 40.881 -0.511 RESID 24 (I): N 121.200 121.200 119.245 1.955 RESID 24 (I): HA 3.734 3.734 3.774 -0.040 RESID 24 (I): C 178.297 178.297 177.960 0.337 RESID 24 (I): CA 64.500 64.500 64.708 -0.208 RESID 24 (I): CB 38.740 38.740 38.477 0.263 RESID 24 (I): H 8.160 8.160 7.878 0.282 RESID 25 (I): N 121.166 121.166 117.450 3.716 RESID 25 (I): HA 3.643 3.643 3.859 -0.216 RESID 25 (I): C 176.825 176.825 176.700 0.125 RESID 25 (I): CA 65.890 65.890 63.202 2.688 RESID 25 (I): CB 37.750 37.750 38.829 -1.079 RESID 25 (I): H 8.480 8.480 8.071 0.409 RESID 26 (G): N 109.050 109.050 105.018 4.032 RESID 26 (G): C 173.800 173.800 172.618 1.182 RESID 26 (G): CA 44.400 44.400 44.496 -0.096 RESID 26 (G): H 7.945 7.945 7.773 0.172 RESID 27 (P): HA 4.363 4.363 4.433 -0.070 RESID 27 (P): C 177.157 177.157 176.716 0.441 RESID 27 (P): CA 64.530 64.530 63.899 0.631 RESID 27 (P): CB 32.000 32.000 32.125 -0.125 RESID 28 (E): N 116.510 116.510 116.722 -0.212 RESID 28 (E): HA 4.260 4.260 4.237 0.023 RESID 28 (E): C 177.000 177.000 176.539 0.461 RESID 28 (E): CA 57.680 57.680 57.816 -0.136 RESID 28 (E): CB 28.620 28.620 28.979 -0.359 RESID 29 (L): N 120.334 120.334 113.300 7.034 RESID 29 (L): HA 4.650 4.650 5.017 -0.367 RESID 29 (L): C 175.676 175.676 174.971 0.705 RESID 29 (L): CA 55.924 55.924 54.813 1.111 RESID 29 (L): CB 44.880 44.880 44.369 0.511 RESID 29 (L): H 7.924 7.924 7.510 0.414 RESID 30 (V): N 118.900 118.900 120.247 -1.347 RESID 30 (V): HA 4.639 4.639 5.059 -0.420 RESID 30 (V): C 174.368 174.368 175.815 -1.447 RESID 30 (V): CA 61.110 61.110 60.034 1.076 RESID 30 (V): CB 34.500 34.500 35.078 -0.578 RESID 30 (V): H 7.486 7.486 7.404 0.082 RESID 31 (T): N 124.000 124.000 120.451 3.549 RESID 31 (T): HA 4.331 4.331 4.641 -0.310 RESID 31 (T): C 172.670 172.670 173.502 -0.832 RESID 31 (T): CA 61.784 61.784 60.906 0.878 RESID 31 (T): CB 70.483 70.483 71.541 -1.058 RESID 31 (T): H 7.947 7.947 8.911 -0.964 RESID 32 (L): N 127.408 127.408 126.895 0.513 RESID 32 (L): HA 4.637 4.637 4.479 0.158 RESID 32 (L): C 176.425 176.425 176.995 -0.570 RESID 32 (L): CA 54.760 54.760 55.639 -0.879 RESID 32 (L): CB 43.809 43.809 42.931 0.878 RESID 32 (L): H 8.614 8.614 8.752 -0.138 RESID 33 (H): N 120.230 120.230 123.617 -3.387 RESID 33 (H): HA 4.420 4.420 4.813 -0.393 RESID 33 (H): C 171.914 171.914 173.561 -1.647 RESID 33 (H): CA 55.300 55.300 54.324 0.976 RESID 33 (H): CB 32.050 32.050 31.164 0.886 RESID 33 (H): H 9.130 9.130 9.025 0.105 RESID 34 (N): N 123.987 123.987 120.365 3.622 RESID 34 (N): HA 3.600 3.600 3.721 -0.121 RESID 34 (N): C 177.930 177.930 175.569 2.361 RESID 34 (N): CA 51.730 51.730 52.974 -1.244 RESID 34 (N): CB 38.747 38.747 38.164 0.583 RESID 34 (N): H 8.759 8.759 8.495 0.264 RESID 35 (L): N 128.751 128.751 125.344 3.407 RESID 35 (L): HA 4.290 4.290 4.102 0.188 RESID 35 (L): C 177.363 177.363 178.069 -0.706 RESID 35 (L): CA 56.550 56.550 56.458 0.092 RESID 35 (L): CB 42.762 42.762 41.797 0.965 RESID 35 (L): H 8.758 8.758 8.184 0.574 RESID 36 (K): N 120.870 120.870 118.413 2.457 RESID 36 (K): HA 3.933 3.933 4.111 -0.178 RESID 36 (K): C 176.540 176.540 176.893 -0.353 RESID 36 (K): CA 59.260 59.260 58.049 1.211 RESID 36 (K): CB 32.800 32.800 32.385 0.415 RESID 37 (D): N 115.288 115.288 117.026 -1.738 RESID 37 (D): HA 4.747 4.747 4.680 0.067 RESID 37 (D): C 175.500 175.500 176.268 -0.768 RESID 37 (D): CA 54.805 54.805 55.089 -0.284 RESID 37 (D): CB 44.650 44.650 42.792 1.857 RESID 38 (D): N 121.550 121.550 118.537 3.013 RESID 38 (D): HA 4.865 4.865 4.948 -0.083 RESID 38 (D): C 174.895 174.895 174.824 0.071 RESID 38 (D): CA 52.840 52.840 53.016 -0.176 RESID 38 (D): CB 42.240 42.240 44.270 -2.030 RESID 39 (S): N 115.170 115.170 116.710 -1.540 RESID 39 (S): HA 4.600 4.600 4.768 -0.168 RESID 39 (S): C 174.930 174.930 174.216 0.714 RESID 39 (S): CA 54.786 54.786 56.952 -2.166 RESID 39 (S): CB 64.840 64.840 63.369 1.471 RESID 39 (S): H 8.330 8.330 8.654 -0.324 RESID 40 (P): HA 4.000 4.000 4.471 -0.471 RESID 40 (P): C 176.620 176.620 177.938 -1.318 RESID 40 (P): CA 63.870 63.870 64.929 -1.059 RESID 40 (P): CB 31.360 31.360 31.786 -0.426 RESID 41 (K): N 120.913 120.913 117.846 3.067 RESID 41 (K): HA 3.896 3.896 4.193 -0.297 RESID 41 (K): C 179.580 179.580 178.500 1.080 RESID 41 (K): CA 58.000 58.000 57.798 0.202 RESID 41 (K): CB 32.100 32.100 31.178 0.922 RESID 42 (L): N 118.206 118.206 120.642 -2.436 RESID 42 (L): HA 4.025 4.025 3.960 0.065 RESID 42 (L): C 178.630 178.630 178.495 0.135 RESID 42 (L): CA 57.030 57.030 57.033 -0.004 RESID 42 (L): CB 41.820 41.820 40.721 1.099 RESID 42 (L): H 7.598 7.598 7.559 0.039 RESID 43 (M): N 118.913 118.913 116.209 2.704 RESID 43 (M): HA 3.760 3.760 4.130 -0.370 RESID 43 (M): C 177.710 177.710 177.083 0.627 RESID 43 (M): CA 59.864 59.864 58.218 1.646 RESID 43 (M): CB 32.680 32.680 32.116 0.564 RESID 43 (M): H 8.180 8.180 8.024 0.156 RESID 44 (E): N 110.906 110.906 116.838 -5.932 RESID 44 (E): HA 3.732 3.732 4.033 -0.301 RESID 44 (E): C 178.120 178.120 179.461 -1.341 RESID 44 (E): CA 59.450 59.450 58.592 0.858 RESID 44 (E): CB 29.800 29.800 29.575 0.225 RESID 45 (Q): N 115.770 115.770 118.143 -2.373 RESID 45 (Q): HA 4.190 4.190 3.925 0.265 RESID 45 (Q): C 175.480 175.480 176.246 -0.766 RESID 45 (Q): CA 56.100 56.100 57.419 -1.319 RESID 45 (Q): CB 28.490 28.490 28.646 -0.156 RESID 45 (Q): H 7.517 7.517 7.347 0.170 RESID 46 (Y): N 117.840 117.840 117.736 0.104 RESID 46 (Y): HA 4.660 4.660 4.478 0.182 RESID 46 (Y): C 175.480 175.480 176.692 -1.212 RESID 46 (Y): CA 58.827 58.827 57.857 0.970 RESID 46 (Y): CB 41.720 41.720 38.595 3.125 RESID 46 (Y): H 6.955 6.955 7.235 -0.280 RESID 47 (D): N 121.540 121.540 123.312 -1.772 RESID 47 (D): HA 4.696 4.696 4.677 0.019 RESID 47 (D): C 175.677 175.677 175.480 0.197 RESID 47 (D): CA 56.812 56.812 56.368 0.444 RESID 47 (D): CB 42.978 42.978 41.717 1.261 RESID 48 (V): N 118.666 118.666 116.945 1.721 RESID 48 (V): HA 5.057 5.057 5.040 0.017 RESID 48 (V): C 174.180 174.180 174.292 -0.112 RESID 48 (V): CA 60.000 60.000 60.532 -0.532 RESID 48 (V): CB 36.200 36.200 34.045 2.155 RESID 48 (V): H 7.631 7.631 7.460 0.171 RESID 49 (L): N 128.300 128.300 127.498 0.802 RESID 49 (L): HA 5.600 5.600 5.414 0.186 RESID 49 (L): C 174.810 174.810 174.757 0.053 RESID 49 (L): CA 52.230 52.230 53.472 -1.242 RESID 49 (L): CB 45.400 45.400 47.140 -1.740 RESID 49 (L): H 9.469 9.469 9.118 0.351 RESID 50 (I): N 124.400 124.400 123.169 1.231 RESID 50 (I): HA 5.650 5.650 4.774 0.876 RESID 50 (I): C 175.286 175.286 173.936 1.350 RESID 50 (I): CA 59.900 59.900 60.516 -0.616 RESID 50 (I): CB 40.200 40.200 42.035 -1.835 RESID 50 (I): H 9.213 9.213 8.929 0.284 RESID 51 (L): N 127.410 127.410 127.298 0.112 RESID 51 (L): HA 6.070 6.070 4.609 1.461 RESID 51 (L): C 174.540 174.540 175.327 -0.787 RESID 51 (L): CA 52.950 52.950 53.120 -0.170 RESID 51 (L): CB 43.190 43.190 44.337 -1.147 RESID 51 (L): H 9.256 9.256 8.801 0.455 RESID 52 (G): N 108.290 108.290 110.766 -2.476 RESID 52 (G): C 174.330 174.330 171.475 2.855 RESID 52 (G): CA 44.040 44.040 43.243 0.797 RESID 52 (G): H 8.949 8.949 8.362 0.587 RESID 53 (I): N 124.912 124.912 122.199 2.713 RESID 53 (I): HA 4.175 4.175 4.369 -0.194 RESID 53 (I): C 174.470 174.470 172.535 1.935 RESID 53 (I): CA 55.850 55.850 57.912 -2.062 RESID 53 (I): CB 42.800 42.800 42.093 0.707 RESID 53 (I): H 8.612 8.612 7.387 1.225 RESID 54 (P): HA 4.812 4.812 4.557 0.255 RESID 54 (P): C 174.565 174.565 175.379 -0.814 RESID 54 (P): CA 61.850 61.850 61.789 0.061 RESID 54 (P): CB 32.400 32.400 31.790 0.610 RESID 55 (T): N 116.040 116.040 114.695 1.345 RESID 55 (T): HA 4.522 4.522 4.285 0.237 RESID 55 (T): C 173.990 173.990 172.490 1.500 RESID 55 (T): CA 62.845 62.845 61.187 1.658 RESID 55 (T): CB 70.795 70.795 71.680 -0.885 RESID 55 (T): H 7.663 7.663 7.824 -0.161 RESID 56 (W): N 130.540 130.540 122.676 7.864 RESID 56 (W): CA 54.800 54.800 56.041 -1.242 RESID 56 (W): H 9.075 9.075 8.025 1.050 RESID 58 (F): HA 4.540 4.540 4.490 0.050 RESID 58 (F): C 177.070 177.070 174.929 2.141 RESID 58 (F): CA 55.460 55.460 56.513 -1.053 RESID 58 (F): CB 41.200 41.200 40.815 0.385 RESID 59 (G): N 109.796 109.796 108.836 0.960 RESID 59 (G): CA 45.763 45.763 45.500 0.263 RESID 59 (G): H 8.392 8.392 8.583 -0.191 RESID 60 (E): C 175.660 175.660 176.383 -0.723 RESID 61 (I): N 122.380 122.380 119.869 2.511 RESID 61 (I): HA 4.440 4.440 3.275 1.165 RESID 61 (I): CA 62.100 62.100 62.176 -0.076 RESID 61 (I): CB 38.750 38.750 37.430 1.320 RESID 61 (I): H 8.436 8.436 8.328 0.108 RESID 62 (Q): CB 30.570 30.570 30.521 0.049 RESID 63 (E): HA 4.030 4.030 3.997 0.033 RESID 63 (E): C 177.134 177.134 177.824 -0.690 RESID 63 (E): CA 60.520 60.520 60.021 0.499 RESID 63 (E): CB 29.650 29.650 29.934 -0.284 RESID 64 (D): N 119.630 119.630 117.491 2.139 RESID 64 (D): HA 4.592 4.592 4.463 0.129 RESID 64 (D): C 178.680 178.680 176.550 2.130 RESID 64 (D): CA 57.823 57.823 56.084 1.738 RESID 64 (D): CB 41.100 41.100 40.287 0.813 RESID 65 (W): N 120.535 120.535 121.597 -1.062 RESID 65 (W): HA 4.325 4.325 4.664 -0.339 RESID 65 (W): C 178.684 178.684 177.501 1.183 RESID 65 (W): CA 60.500 60.500 59.305 1.195 RESID 65 (W): CB 30.100 30.100 31.982 -1.882 RESID 65 (W): H 7.416 7.416 7.608 -0.192 RESID 66 (E): N 120.760 120.760 120.930 -0.170 RESID 66 (E): HA 3.820 3.820 4.216 -0.396 RESID 66 (E): C 178.860 178.860 178.907 -0.047 RESID 66 (E): CA 60.100 60.100 59.828 0.272 RESID 66 (E): CB 29.010 29.010 29.635 -0.625 RESID 67 (A): N 118.972 118.972 121.808 -2.836 RESID 67 (A): HA 4.247 4.247 4.216 0.031 RESID 67 (A): C 179.610 179.610 178.997 0.613 RESID 67 (A): CA 54.600 54.600 54.939 -0.339 RESID 67 (A): CB 18.788 18.788 18.880 -0.092 RESID 67 (A): H 7.690 7.690 8.419 -0.729 RESID 68 (V): N 107.530 107.530 111.044 -3.514 RESID 68 (V): HA 4.710 4.710 4.329 0.381 RESID 68 (V): C 176.800 176.800 177.263 -0.463 RESID 68 (V): CA 60.060 60.060 62.563 -2.503 RESID 68 (V): CB 32.600 32.600 32.290 0.310 RESID 68 (V): H 7.240 7.240 7.477 -0.237 RESID 69 (W): N 126.960 126.960 124.986 1.974 RESID 69 (W): HA 4.182 4.182 3.962 0.220 RESID 69 (W): C 178.640 178.640 176.763 1.877 RESID 69 (W): CA 61.300 61.300 62.658 -1.358 RESID 69 (W): CB 31.570 31.570 29.455 2.115 RESID 69 (W): H 7.810 7.810 8.091 -0.281 RESID 70 (D): N 114.644 114.644 116.213 -1.569 RESID 70 (D): HA 4.519 4.519 4.218 0.301 RESID 70 (D): C 178.685 178.685 178.184 0.501 RESID 70 (D): CA 56.000 56.000 56.368 -0.368 RESID 70 (D): CB 39.810 39.810 41.013 -1.202 RESID 71 (Q): N 120.100 120.100 116.950 3.150 RESID 71 (Q): HA 4.190 4.190 4.247 -0.057 RESID 71 (Q): C 178.870 178.870 178.159 0.711 RESID 71 (Q): CA 57.617 57.617 57.054 0.563 RESID 71 (Q): CB 28.820 28.820 29.557 -0.737 RESID 71 (Q): H 7.980 7.980 7.956 0.024 RESID 72 (L): N 117.535 117.535 119.983 -2.448 RESID 72 (L): HA 3.797 3.797 3.940 -0.143 RESID 72 (L): C 178.308 178.308 177.922 0.386 RESID 72 (L): CA 57.340 57.340 57.008 0.332 RESID 72 (L): CB 41.700 41.700 41.504 0.196 RESID 72 (L): H 7.435 7.435 7.660 -0.225 RESID 73 (D): N 115.534 115.534 117.450 -1.916 RESID 73 (D): HA 4.150 4.150 4.387 -0.237 RESID 73 (D): C 177.553 177.553 176.727 0.826 RESID 73 (D): CA 57.350 57.350 56.090 1.260 RESID 73 (D): CB 40.040 40.040 41.649 -1.609 RESID 74 (D): N 117.300 117.300 120.206 -2.906 RESID 74 (D): HA 4.706 4.706 4.472 0.234 RESID 74 (D): C 176.424 176.424 177.270 -0.846 RESID 74 (D): CA 54.170 54.170 55.584 -1.415 RESID 74 (D): CB 41.820 41.820 41.317 0.503 RESID 75 (L): N 118.500 118.500 120.198 -1.698 RESID 75 (L): HA 4.295 4.295 4.166 0.129 RESID 75 (L): C 176.800 176.800 176.642 0.158 RESID 75 (L): CA 54.400 54.400 55.146 -0.746 RESID 75 (L): CB 43.280 43.280 41.861 1.419 RESID 75 (L): H 6.966 6.966 7.321 -0.355 RESID 76 (N): N 123.040 123.040 120.498 2.542 RESID 76 (N): HA 4.862 4.862 4.632 0.230 RESID 76 (N): C 174.927 174.927 174.724 0.203 RESID 76 (N): CA 51.881 51.881 53.566 -1.685 RESID 76 (N): CB 37.510 37.510 38.557 -1.047 RESID 76 (N): H 9.882 9.882 9.004 0.878 RESID 77 (L): N 123.614 123.614 123.550 0.064 RESID 77 (L): HA 4.370 4.370 4.549 -0.179 RESID 77 (L): C 175.110 175.110 176.630 -1.520 RESID 77 (L): CA 52.200 52.200 54.130 -1.931 RESID 77 (L): CB 42.786 42.786 42.842 -0.056 RESID 77 (L): H 8.700 8.700 8.047 0.653 RESID 78 (E): N 120.822 120.822 121.523 -0.701 RESID 78 (E): HA 3.900 3.900 4.230 -0.330 RESID 78 (E): C 178.670 178.670 178.037 0.633 RESID 78 (E): CA 58.700 58.700 58.007 0.693 RESID 78 (E): CB 29.467 29.467 29.451 0.016 RESID 79 (G): N 113.160 113.160 113.834 -0.674 RESID 79 (G): C 174.523 174.523 173.685 0.838 RESID 79 (G): CA 45.420 45.420 45.446 -0.026 RESID 79 (G): H 8.450 8.450 8.882 -0.432 RESID 80 (K): N 120.283 120.283 120.227 0.056 RESID 80 (K): HA 4.358 4.358 4.408 -0.050 RESID 80 (K): C 175.304 175.304 176.168 -0.864 RESID 80 (K): CA 56.890 56.890 56.170 0.720 RESID 80 (K): CB 33.120 33.120 33.736 -0.616 RESID 81 (I): N 122.288 122.288 122.472 -0.184 RESID 81 (I): HA 4.806 4.806 4.426 0.380 RESID 81 (I): C 174.750 174.750 175.296 -0.546 RESID 81 (I): CA 59.820 59.820 61.444 -1.625 RESID 81 (I): CB 38.850 38.850 38.175 0.675 RESID 81 (I): H 7.405 7.405 8.550 -1.145 RESID 82 (V): N 127.793 127.793 126.236 1.557 RESID 82 (V): HA 5.280 5.280 5.109 0.171 RESID 82 (V): C 172.680 172.680 174.445 -1.765 RESID 82 (V): CA 60.100 60.100 60.285 -0.185 RESID 82 (V): CB 35.280 35.280 35.078 0.202 RESID 82 (V): H 8.800 8.800 9.038 -0.238 RESID 83 (A): N 130.911 130.911 130.176 0.735 RESID 83 (A): HA 5.389 5.389 5.502 -0.113 RESID 83 (A): C 175.870 175.870 176.110 -0.240 RESID 83 (A): CA 50.000 50.000 49.591 0.409 RESID 83 (A): CB 23.722 23.722 22.267 1.454 RESID 83 (A): H 9.252 9.252 9.088 0.164 RESID 84 (L): N 124.269 124.269 121.999 2.270 RESID 84 (L): HA 5.508 5.508 5.496 0.012 RESID 84 (L): C 175.490 175.490 175.512 -0.022 RESID 84 (L): CA 53.670 53.670 53.971 -0.301 RESID 84 (L): CB 45.000 45.000 46.102 -1.102 RESID 84 (L): H 10.378 10.378 8.995 1.383 RESID 85 (Y): N 115.826 115.826 119.305 -3.479 RESID 85 (Y): HA 4.950 4.950 5.287 -0.337 RESID 85 (Y): C 172.661 172.661 173.606 -0.945 RESID 85 (Y): CA 55.853 55.853 55.492 0.361 RESID 85 (Y): CB 43.200 43.200 41.274 1.926 RESID 85 (Y): H 9.200 9.200 8.747 0.453 RESID 86 (G): N 106.802 106.802 105.152 1.650 RESID 86 (G): C 170.348 170.348 171.311 -0.963 RESID 86 (G): CA 44.687 44.687 44.967 -0.280 RESID 86 (G): H 8.752 8.752 8.366 0.386 RESID 87 (L): N 120.860 120.860 116.728 4.132 RESID 87 (L): HA 5.476 5.476 5.265 0.211 RESID 87 (L): C 177.720 177.720 175.622 2.098 RESID 87 (L): CA 52.630 52.630 52.170 0.459 RESID 87 (L): CB 45.900 45.900 44.086 1.815 RESID 87 (L): H 6.320 6.320 7.507 -1.187 RESID 88 (G): N 109.910 109.910 106.730 3.180 RESID 88 (G): C 171.386 171.386 171.473 -0.087 RESID 88 (G): CA 45.710 45.710 44.797 0.913 RESID 88 (G): H 8.320 8.320 7.993 0.327 RESID 89 (D): N 121.580 121.580 118.252 3.328 RESID 89 (D): HA 5.190 5.190 5.071 0.119 RESID 89 (D): C 176.608 176.608 176.564 0.044 RESID 89 (D): CA 52.200 52.200 52.908 -0.708 RESID 89 (D): CB 41.900 41.900 44.007 -2.107 RESID 90 (Q): N 123.900 123.900 123.932 -0.032 RESID 90 (Q): HA 3.645 3.645 4.184 -0.539 RESID 90 (Q): C 173.523 173.523 176.129 -2.606 RESID 90 (Q): CA 58.706 58.706 57.731 0.975 RESID 90 (Q): CB 28.800 28.800 28.409 0.391 RESID 90 (Q): H 8.726 8.726 8.743 -0.017 RESID 91 (L): N 117.080 117.080 120.237 -3.157 RESID 91 (L): HA 4.470 4.470 4.161 0.309 RESID 91 (L): C 179.840 179.840 179.198 0.642 RESID 91 (L): CA 55.800 55.800 55.850 -0.050 RESID 91 (L): CB 41.640 41.640 42.025 -0.385 RESID 91 (L): H 7.092 7.092 8.614 -1.522 RESID 92 (G): N 110.460 110.460 106.487 3.973 RESID 92 (G): C 174.824 174.824 174.934 -0.110 RESID 92 (G): CA 46.390 46.390 47.260 -0.870 RESID 92 (G): H 9.243 9.243 8.827 0.416 RESID 93 (Y): N 118.140 118.140 118.978 -0.838 RESID 93 (Y): HA 5.173 5.173 4.621 0.552 RESID 93 (Y): C 177.805 177.805 176.564 1.241 RESID 93 (Y): CA 57.430 57.430 58.754 -1.324 RESID 93 (Y): CB 39.300 39.300 40.514 -1.214 RESID 93 (Y): H 7.252 7.252 7.843 -0.591 RESID 94 (G): N 112.455 112.455 108.034 4.421 RESID 94 (G): C 177.740 177.740 175.558 2.182 RESID 94 (G): CA 49.880 49.880 45.733 4.147 RESID 94 (G): H 8.154 8.154 8.848 -0.694 RESID 95 (E): N 123.040 123.040 121.182 1.858 RESID 95 (E): HA 4.000 4.000 4.178 -0.178 RESID 95 (E): C 175.145 175.145 177.535 -2.390 RESID 95 (E): CA 57.950 57.950 58.172 -0.222 RESID 95 (E): CB 27.400 27.400 29.912 -2.512 RESID 96 (W): N 118.000 118.000 118.566 -0.566 RESID 96 (W): HA 5.213 5.213 4.943 0.270 RESID 96 (W): C 176.616 176.616 175.494 1.122 RESID 96 (W): CA 57.120 57.120 55.949 1.171 RESID 96 (W): CB 29.970 29.970 28.785 1.185 RESID 96 (W): H 7.785 7.785 8.256 -0.471 RESID 97 (F): N 123.268 123.268 122.738 0.530 RESID 97 (F): HA 4.660 4.660 4.259 0.401 RESID 97 (F): CA 58.742 58.742 59.940 -1.198 RESID 97 (F): CB 40.835 40.835 39.631 1.204 RESID 97 (F): H 7.054 7.054 7.789 -0.735 RESID 98 (L): HA 3.440 3.440 3.454 -0.014 RESID 98 (L): C 176.613 176.613 176.977 -0.364 RESID 98 (L): CA 56.000 56.000 55.194 0.806 RESID 98 (L): CB 38.600 38.600 39.109 -0.509 RESID 98 (L): H 8.584 8.584 8.101 0.483 RESID 99 (D): N 123.268 123.268 120.151 3.117 RESID 99 (D): HA 3.965 3.965 4.257 -0.292 RESID 99 (D): C 178.876 178.876 177.002 1.874 RESID 99 (D): CA 59.260 59.260 57.552 1.708 RESID 99 (D): CB 40.350 40.350 41.096 -0.746 RESID 100 (A): N 119.124 119.124 121.215 -2.091 RESID 100 (A): HA 3.822 3.822 4.132 -0.310 RESID 100 (A): C 178.490 178.490 179.132 -0.642 RESID 100 (A): CA 55.100 55.100 54.633 0.467 RESID 100 (A): CB 19.700 19.700 18.165 1.535 RESID 100 (A): H 8.400 8.400 7.792 0.608 RESID 101 (L): N 118.687 118.687 120.453 -1.766 RESID 101 (L): HA 3.674 3.674 3.953 -0.279 RESID 101 (L): C 179.050 179.050 178.742 0.308 RESID 101 (L): CA 57.800 57.800 57.152 0.648 RESID 101 (L): CB 42.650 42.650 41.553 1.097 RESID 101 (L): H 6.518 6.518 7.436 -0.918 RESID 102 (G): N 104.410 104.410 106.441 -2.031 RESID 102 (G): C 176.056 176.056 175.960 0.096 RESID 102 (G): CA 47.750 47.750 47.204 0.546 RESID 102 (G): H 7.712 7.712 8.107 -0.395 RESID 103 (M): N 120.550 120.550 121.883 -1.333 RESID 103 (M): HA 4.256 4.256 4.370 -0.114 RESID 103 (M): C 179.650 179.650 178.544 1.106 RESID 103 (M): CA 59.450 59.450 59.622 -0.172 RESID 103 (M): CB 32.300 32.300 32.804 -0.504 RESID 103 (M): H 8.485 8.485 8.245 0.240 RESID 104 (L): N 123.480 123.480 120.155 3.325 RESID 104 (L): HA 4.061 4.061 4.364 -0.303 RESID 104 (L): C 177.750 177.750 179.047 -1.297 RESID 104 (L): CA 58.100 58.100 57.799 0.301 RESID 104 (L): CB 41.450 41.450 41.233 0.217 RESID 104 (L): H 8.392 8.392 7.980 0.412 RESID 105 (H): N 119.570 119.570 119.849 -0.279 RESID 105 (H): HA 3.852 3.852 4.239 -0.387 RESID 105 (H): C 177.550 177.550 177.035 0.515 RESID 105 (H): CA 61.000 61.000 60.741 0.259 RESID 105 (H): CB 28.820 28.820 29.998 -1.178 RESID 105 (H): H 8.247 8.247 8.389 -0.142 RESID 106 (D): N 119.780 119.780 119.280 0.500 RESID 106 (D): HA 4.333 4.333 4.393 -0.060 RESID 106 (D): C 179.410 179.410 178.373 1.037 RESID 106 (D): CA 57.800 57.800 57.227 0.573 RESID 106 (D): CB 40.600 40.600 41.208 -0.608 RESID 107 (K): N 121.660 121.660 118.253 3.407 RESID 107 (K): HA 4.100 4.100 4.093 0.007 RESID 107 (K): C 178.316 178.316 178.016 0.300 RESID 107 (K): CA 58.750 58.750 58.760 -0.010 RESID 107 (K): CB 31.850 31.850 32.547 -0.697 RESID 108 (L): N 116.050 116.050 117.176 -1.126 RESID 108 (L): HA 4.010 4.010 4.445 -0.435 RESID 108 (L): C 179.050 179.050 178.712 0.338 RESID 108 (L): CA 56.240 56.240 55.823 0.417 RESID 108 (L): CB 41.800 41.800 42.669 -0.869 RESID 108 (L): H 8.072 8.072 7.681 0.391 RESID 109 (S): N 116.280 116.280 116.566 -0.286 RESID 109 (S): HA 4.300 4.300 4.365 -0.065 RESID 109 (S): C 175.848 175.848 176.251 -0.403 RESID 109 (S): CA 62.410 62.410 61.759 0.651 RESID 109 (S): CB 62.850 62.850 63.183 -0.333 RESID 109 (S): H 8.366 8.366 8.010 0.356 RESID 110 (T): N 110.416 110.416 111.492 -1.076 RESID 110 (T): HA 4.614 4.614 4.327 0.287 RESID 110 (T): C 175.675 175.675 175.113 0.562 RESID 110 (T): CA 62.030 62.030 63.893 -1.863 RESID 110 (T): CB 68.810 68.810 68.666 0.144 RESID 110 (T): H 7.185 7.185 8.094 -0.909 RESID 111 (K): N 120.090 120.090 120.502 -0.412 RESID 111 (K): HA 4.513 4.513 4.418 0.095 RESID 111 (K): C 176.814 176.814 176.602 0.212 RESID 111 (K): CA 55.730 55.730 55.791 -0.061 RESID 111 (K): CB 30.930 30.930 32.449 -1.519 RESID 112 (G): N 107.540 107.540 108.010 -0.470 RESID 112 (G): C 176.223 176.223 174.322 1.901 RESID 112 (G): CA 46.926 46.926 45.470 1.456 RESID 112 (G): H 8.315 8.315 7.621 0.694 RESID 113 (V): N 113.536 113.536 116.095 -2.559 RESID 113 (V): HA 4.494 4.494 4.203 0.291 RESID 113 (V): C 174.560 174.560 174.945 -0.385 RESID 113 (V): CA 59.550 59.550 61.235 -1.685 RESID 113 (V): CB 32.800 32.800 32.224 0.576 RESID 113 (V): H 6.835 6.835 7.012 -0.177 RESID 114 (K): N 122.920 122.920 121.557 1.363 RESID 114 (K): HA 4.494 4.494 4.374 0.120 RESID 114 (K): C 174.925 174.925 174.829 0.096 RESID 114 (K): CA 54.280 54.280 54.198 0.082 RESID 114 (K): CB 33.630 33.630 33.952 -0.322 RESID 115 (F): N 123.140 123.140 123.717 -0.577 RESID 115 (F): HA 5.700 5.700 5.497 0.203 RESID 115 (F): C 177.580 177.580 176.299 1.281 RESID 115 (F): CA 58.677 58.677 56.980 1.697 RESID 115 (F): CB 41.120 41.120 40.337 0.782 RESID 115 (F): H 8.506 8.506 8.521 -0.015 RESID 116 (V): N 115.737 115.737 117.378 -1.641 RESID 116 (V): HA 4.478 4.478 4.735 -0.257 RESID 116 (V): C 175.300 175.300 175.239 0.061 RESID 116 (V): CA 58.877 58.877 59.576 -0.699 RESID 116 (V): CB 34.120 34.120 34.634 -0.514 RESID 116 (V): H 8.860 8.860 8.699 0.161 RESID 117 (G): N 108.137 108.137 110.534 -2.397 RESID 117 (G): C 176.110 176.110 174.261 1.849 RESID 117 (G): CA 47.500 47.500 45.084 2.417 RESID 117 (G): H 9.838 9.838 9.331 0.507 RESID 118 (Y): N 120.380 120.380 120.293 0.087 RESID 118 (Y): HA 4.970 4.970 4.379 0.591 RESID 118 (Y): C 177.630 177.630 174.891 2.739 RESID 118 (Y): CA 55.800 55.800 59.433 -3.633 RESID 118 (Y): CB 35.970 35.970 37.709 -1.740 RESID 118 (Y): H 8.652 8.652 8.175 0.477 RESID 119 (W): N 126.040 126.040 118.394 7.646 RESID 119 (W): HA 6.021 6.021 5.085 0.936 RESID 119 (W): C 173.000 173.000 173.928 -0.928 RESID 119 (W): CA 53.820 53.820 55.965 -2.144 RESID 119 (W): CB 36.050 36.050 33.425 2.626 RESID 119 (W): H 8.070 8.070 8.285 -0.215 RESID 120 (P): HA 4.784 4.784 4.590 0.194 RESID 120 (P): C 176.870 176.870 176.457 0.413 RESID 120 (P): CA 63.780 63.780 62.852 0.928 RESID 120 (P): CB 31.990 31.990 32.237 -0.247 RESID 121 (T): N 109.310 109.310 113.382 -4.072 RESID 121 (T): HA 4.073 4.073 4.051 0.022 RESID 121 (T): C 176.324 176.324 175.738 0.586 RESID 121 (T): CA 61.250 61.250 63.859 -2.609 RESID 121 (T): CB 69.730 69.730 68.812 0.918 RESID 121 (T): H 7.370 7.370 8.182 -0.812 RESID 122 (E): N 123.937 123.937 121.613 2.324 RESID 122 (E): HA 4.224 4.224 4.077 0.147 RESID 122 (E): C 177.737 177.737 177.786 -0.049 RESID 122 (E): CA 58.200 58.200 57.637 0.563 RESID 122 (E): CB 29.800 29.800 29.496 0.304 RESID 123 (G): N 114.563 114.563 111.678 2.885 RESID 123 (G): C 173.783 173.783 173.534 0.249 RESID 123 (G): CA 45.380 45.380 45.443 -0.063 RESID 123 (G): H 9.144 9.144 8.948 0.196 RESID 124 (Y): N 118.800 118.800 121.184 -2.384 RESID 124 (Y): HA 5.218 5.218 4.751 0.467 RESID 124 (Y): C 175.673 175.673 175.735 -0.062 RESID 124 (Y): CA 56.950 56.950 57.032 -0.083 RESID 124 (Y): CB 41.100 41.100 40.298 0.802 RESID 124 (Y): H 7.895 7.895 7.972 -0.077 RESID 125 (E): N 124.790 124.790 121.269 3.521 RESID 125 (E): HA 4.685 4.685 4.118 0.567 RESID 125 (E): C 172.877 172.877 176.144 -3.267 RESID 125 (E): CA 55.700 55.700 56.877 -1.177 RESID 125 (E): CB 31.340 31.340 29.825 1.515 RESID 126 (F): N 118.670 118.670 115.461 3.209 RESID 126 (F): HA 4.841 4.841 3.948 0.893 RESID 126 (F): C 173.800 173.800 174.862 -1.062 RESID 126 (F): CA 56.950 56.950 58.753 -1.803 RESID 126 (F): CB 40.300 40.300 38.209 2.091 RESID 126 (F): H 7.645 7.645 7.954 -0.309 RESID 127 (T): N 107.038 107.038 114.211 -7.173 RESID 127 (T): HA 4.370 4.370 3.946 0.424 RESID 127 (T): C 175.100 175.100 174.370 0.730 RESID 127 (T): CA 61.080 61.080 61.210 -0.130 RESID 127 (T): CB 70.500 70.500 69.175 1.325 RESID 127 (T): H 7.306 7.306 8.766 -1.460 RESID 128 (S): N 118.150 118.150 120.521 -2.371 RESID 128 (S): HA 4.650 4.650 4.534 0.116 RESID 128 (S): C 175.760 175.760 174.098 1.662 RESID 128 (S): CA 55.813 55.813 58.979 -3.166 RESID 128 (S): CB 65.300 65.300 63.539 1.761 RESID 128 (S): H 7.354 7.354 8.353 -0.999 RESID 129 (P): HA 4.764 4.764 4.575 0.189 RESID 129 (P): C 178.860 178.860 178.521 0.339 RESID 129 (P): CA 62.728 62.728 64.160 -1.432 RESID 129 (P): CB 32.400 32.400 32.660 -0.260 RESID 130 (K): N 122.158 122.158 119.094 3.064 RESID 130 (K): HA 4.210 4.210 4.097 0.113 RESID 130 (K): C 176.890 176.890 175.577 1.313 RESID 130 (K): CA 61.375 61.375 60.564 0.811 RESID 130 (K): CB 30.350 30.350 31.066 -0.716 RESID 131 (P): HA 4.533 4.533 4.409 0.124 RESID 131 (P): C 173.810 173.810 175.579 -1.769 RESID 131 (P): CA 64.510 64.510 63.058 1.452 RESID 131 (P): CB 31.745 31.745 31.373 0.372 RESID 132 (V): N 114.480 114.480 114.584 -0.104 RESID 132 (V): HA 5.158 5.158 4.853 0.305 RESID 132 (V): C 175.137 175.137 175.276 -0.139 RESID 132 (V): CA 59.800 59.800 59.350 0.450 RESID 132 (V): CB 34.780 34.780 35.304 -0.525 RESID 132 (V): H 6.716 6.716 7.523 -0.807 RESID 133 (I): N 120.670 120.670 117.138 3.532 RESID 133 (I): HA 4.392 4.392 4.375 0.018 RESID 133 (I): C 175.485 175.485 176.069 -0.584 RESID 133 (I): CA 60.000 60.000 59.686 0.314 RESID 133 (I): CB 42.020 42.020 39.433 2.587 RESID 133 (I): H 8.740 8.740 8.389 0.351 RESID 134 (A): N 122.454 122.454 123.756 -1.302 RESID 134 (A): HA 3.953 3.953 3.870 0.083 RESID 134 (A): C 178.387 178.387 178.067 0.320 RESID 134 (A): CA 53.050 53.050 53.492 -0.442 RESID 134 (A): CB 16.982 16.982 16.997 -0.015 RESID 134 (A): H 8.490 8.490 8.703 -0.213 RESID 135 (D): N 117.310 117.310 116.026 1.284 RESID 135 (D): HA 4.244 4.244 4.233 0.011 RESID 135 (D): C 176.390 176.390 175.530 0.860 RESID 135 (D): CA 55.120 55.120 56.102 -0.982 RESID 135 (D): CB 39.865 39.865 40.663 -0.798 RESID 136 (G): N 104.336 104.336 104.135 0.201 RESID 136 (G): C 174.940 174.940 175.310 -0.370 RESID 136 (G): CA 45.150 45.150 45.422 -0.272 RESID 136 (G): H 7.592 7.592 7.724 -0.132 RESID 137 (Q): N 118.675 118.675 120.298 -1.623 RESID 137 (Q): HA 4.062 4.062 4.342 -0.280 RESID 137 (Q): C 176.420 176.420 175.235 1.185 RESID 137 (Q): CA 57.760 57.760 58.085 -0.325 RESID 137 (Q): CB 30.400 30.400 29.956 0.444 RESID 137 (Q): H 7.843 7.843 8.218 -0.375 RESID 138 (L): N 118.160 118.160 116.873 1.287 RESID 138 (L): HA 4.961 4.961 4.712 0.249 RESID 138 (L): C 175.700 175.700 174.848 0.852 RESID 138 (L): CA 53.705 53.705 53.183 0.522 RESID 138 (L): CB 46.480 46.480 45.735 0.745 RESID 138 (L): H 7.356 7.356 7.123 0.233 RESID 139 (F): N 119.060 119.060 120.575 -1.515 RESID 139 (F): HA 5.344 5.344 4.577 0.767 RESID 139 (F): C 178.850 178.850 177.532 1.318 RESID 139 (F): CA 56.670 56.670 58.800 -2.130 RESID 139 (F): CB 43.652 43.652 39.270 4.382 RESID 139 (F): H 10.026 10.026 9.132 0.894 RESID 140 (V): N 109.905 109.905 117.194 -7.289 RESID 140 (V): HA 3.500 3.500 3.344 0.156 RESID 140 (V): C 172.860 172.860 175.247 -2.387 RESID 140 (V): CA 61.812 61.812 62.405 -0.593 RESID 140 (V): CB 30.250 30.250 31.072 -0.822 RESID 140 (V): H 7.550 7.550 8.459 -0.909 RESID 141 (G): N 106.600 106.600 107.078 -0.478 RESID 141 (G): C 171.350 171.350 172.747 -1.397 RESID 141 (G): CA 45.460 45.460 44.887 0.573 RESID 141 (G): H 7.052 7.052 7.307 -0.255 RESID 142 (L): N 117.820 117.820 120.407 -2.587 RESID 142 (L): HA 4.962 4.962 4.119 0.843 RESID 142 (L): CA 55.600 55.600 54.421 1.179 RESID 142 (L): CB 37.930 37.930 42.532 -4.602 RESID 142 (L): H 7.643 7.643 8.270 -0.627 RESID 143 (A): HA 4.220 4.220 3.936 0.284 RESID 143 (A): C 175.505 175.505 175.450 0.055 RESID 143 (A): CA 49.600 49.600 49.809 -0.209 RESID 143 (A): CB 23.330 23.330 18.210 5.120 RESID 144 (L): N 124.960 124.960 124.041 0.919 RESID 144 (L): HA 4.780 4.780 4.497 0.283 RESID 144 (L): C 174.700 174.700 175.254 -0.554 RESID 144 (L): CA 52.790 52.790 53.650 -0.860 RESID 144 (L): CB 45.300 45.300 43.937 1.363 RESID 144 (L): H 8.583 8.583 8.189 0.394 RESID 145 (D): N 119.100 119.100 119.160 -0.060 RESID 145 (D): HA 5.422 5.422 4.823 0.599 RESID 145 (D): C 176.180 176.180 174.950 1.230 RESID 145 (D): CA 53.600 53.600 53.303 0.297 RESID 145 (D): CB 43.180 43.180 44.026 -0.846 RESID 147 (T): HA 4.093 4.093 4.205 -0.112 RESID 147 (T): C 175.858 175.858 176.006 -0.148 RESID 147 (T): CA 66.400 66.400 65.695 0.705 RESID 147 (T): CB 69.400 69.400 69.310 0.090 RESID 147 (T): H 8.745 8.745 8.686 0.059 RESID 148 (N): N 115.408 115.408 118.321 -2.913 RESID 148 (N): HA 5.010 5.010 4.696 0.314 RESID 148 (N): C 175.750 175.750 174.842 0.908 RESID 148 (N): CA 53.400 53.400 54.727 -1.327 RESID 148 (N): CB 41.900 41.900 39.542 2.358 RESID 148 (N): H 8.975 8.975 8.852 0.123 RESID 149 (Q): N 117.900 117.900 114.605 3.295 RESID 149 (Q): HA 4.936 4.936 4.586 0.350 RESID 149 (Q): C 178.280 178.280 173.835 4.445 RESID 149 (Q): CA 53.730 53.730 55.356 -1.626 RESID 149 (Q): CB 29.790 29.790 31.182 -1.392 RESID 149 (Q): H 7.430 7.430 7.674 -0.244 RESID 150 (Y): N 121.060 121.060 122.757 -1.697 RESID 150 (Y): HA 4.671 4.671 4.921 -0.250 RESID 150 (Y): C 178.680 178.680 175.953 2.727 RESID 150 (Y): CA 57.930 57.930 58.495 -0.565 RESID 150 (Y): CB 38.860 38.860 40.080 -1.220 RESID 150 (Y): H 8.115 8.115 8.915 -0.800 RESID 151 (D): N 121.175 121.175 120.197 0.978 RESID 151 (D): CA 57.000 57.000 56.683 0.317 RESID 151 (D): CB 42.000 42.000 40.602 1.398 RESID 152 (L): HA 4.590 4.590 4.310 0.280 RESID 152 (L): C 178.300 178.300 177.855 0.445 RESID 152 (L): CA 54.788 54.788 55.449 -0.661 RESID 152 (L): CB 42.200 42.200 40.912 1.288 RESID 153 (S): N 116.170 116.170 115.896 0.274 RESID 153 (S): HA 3.911 3.911 4.023 -0.112 RESID 153 (S): CA 63.400 63.400 62.455 0.945 RESID 153 (S): CB 63.200 63.200 62.941 0.259 RESID 153 (S): H 7.378 7.378 7.524 -0.146 RESID 154 (D): N 121.640 121.640 120.948 0.692 RESID 154 (D): HA 4.240 4.240 4.321 -0.081 RESID 154 (D): CA 59.300 59.300 57.286 2.014 RESID 154 (D): CB 40.000 40.000 40.884 -0.884 RESID 155 (E): HA 4.170 4.170 3.946 0.224 RESID 155 (E): C 179.420 179.420 178.962 0.458 RESID 155 (E): CA 59.200 59.200 59.307 -0.107 RESID 155 (E): CB 29.480 29.480 29.652 -0.172 RESID 156 (R): N 121.230 121.230 118.308 2.922 RESID 156 (R): HA 4.276 4.276 4.251 0.025 RESID 156 (R): C 177.350 177.350 179.467 -2.117 RESID 156 (R): CA 59.950 59.950 59.256 0.694 RESID 156 (R): CB 31.100 31.100 30.209 0.891 RESID 157 (I): N 118.190 118.190 119.903 -1.713 RESID 157 (I): HA 3.430 3.430 3.698 -0.268 RESID 157 (I): C 178.480 178.480 178.205 0.275 RESID 157 (I): CA 66.560 66.560 64.994 1.566 RESID 157 (I): CB 38.480 38.480 37.949 0.531 RESID 157 (I): H 8.705 8.705 7.658 1.047 RESID 158 (Q): N 119.975 119.975 121.007 -1.032 RESID 158 (Q): HA 3.956 3.956 3.876 0.080 RESID 158 (Q): C 178.730 178.730 178.197 0.533 RESID 158 (Q): CA 60.700 60.700 59.225 1.475 RESID 158 (Q): CB 28.482 28.482 28.308 0.174 RESID 158 (Q): H 8.262 8.262 8.544 -0.282 RESID 159 (S): N 115.466 115.466 115.002 0.464 RESID 159 (S): HA 4.446 4.446 4.286 0.160 RESID 159 (S): C 177.320 177.320 176.662 0.658 RESID 159 (S): CA 63.500 63.500 60.986 2.514 RESID 159 (S): CB 63.818 63.818 63.162 0.656 RESID 159 (S): H 8.440 8.440 8.241 0.199 RESID 160 (W): N 126.784 126.784 125.032 1.752 RESID 160 (W): HA 4.454 4.454 4.472 -0.018 RESID 160 (W): C 177.934 177.934 177.397 0.537 RESID 160 (W): CA 62.745 62.745 61.903 0.842 RESID 160 (W): CB 29.350 29.350 29.379 -0.029 RESID 160 (W): H 9.243 9.243 7.680 1.563 RESID 161 (C): N 116.395 116.395 118.688 -2.293 RESID 161 (C): HA 3.886 3.886 3.808 0.078 RESID 161 (C): C 176.245 176.245 177.017 -0.772 RESID 161 (C): CA 65.300 65.300 64.598 0.702 RESID 161 (C): CB 27.723 27.723 26.971 0.752 RESID 161 (C): H 8.845 8.845 9.064 -0.219 RESID 162 (E): N 118.030 118.030 119.608 -1.578 RESID 162 (E): HA 3.920 3.920 3.865 0.055 RESID 162 (E): C 178.700 178.700 178.696 0.004 RESID 162 (E): CA 59.800 59.800 59.476 0.324 RESID 162 (E): CB 29.500 29.500 29.234 0.266 RESID 163 (Q): N 120.650 120.650 119.588 1.062 RESID 163 (Q): HA 4.173 4.173 4.009 0.164 RESID 163 (Q): C 179.700 179.700 178.425 1.275 RESID 163 (Q): CA 59.688 59.688 58.934 0.753 RESID 163 (Q): CB 28.900 28.900 28.713 0.187 RESID 163 (Q): H 8.148 8.148 7.823 0.325 RESID 164 (I): N 114.836 114.836 117.029 -2.193 RESID 164 (I): HA 4.060 4.060 3.577 0.483 RESID 164 (I): C 178.676 178.676 177.669 1.007 RESID 164 (I): CA 66.160 66.160 64.380 1.780 RESID 164 (I): CB 37.630 37.630 37.298 0.332 RESID 164 (I): H 8.958 8.958 8.229 0.729 RESID 165 (L): N 123.700 123.700 119.835 3.865 RESID 165 (L): HA 4.100 4.100 4.051 0.049 RESID 165 (L): C 180.548 180.548 178.426 2.122 RESID 165 (L): CA 58.150 58.150 58.232 -0.082 RESID 165 (L): CB 41.130 41.130 41.462 -0.332 RESID 165 (L): H 7.830 7.830 7.763 0.067 RESID 166 (N): N 120.160 120.160 118.464 1.696 RESID 166 (N): HA 4.570 4.570 4.364 0.206 RESID 166 (N): C 175.690 175.690 177.398 -1.708 RESID 166 (N): CA 55.946 55.946 56.923 -0.977 RESID 166 (N): CB 38.480 38.480 38.346 0.134 RESID 166 (N): H 7.706 7.706 7.787 -0.081 RESID 167 (E): N 121.286 121.286 121.218 0.068 RESID 167 (E): HA 4.104 4.104 4.041 0.063 RESID 167 (E): C 180.520 180.520 179.274 1.246 RESID 167 (E): CA 59.920 59.920 59.207 0.713 RESID 167 (E): CB 30.925 30.925 29.729 1.196 RESID 168 (M): N 118.622 118.622 115.990 2.632 RESID 168 (M): HA 3.996 3.996 4.184 -0.188 RESID 168 (M): C 176.856 176.856 177.709 -0.853 RESID 168 (M): CA 59.500 59.500 58.748 0.752 RESID 168 (M): CB 33.700 33.700 32.647 1.053 RESID 168 (M): H 8.723 8.723 8.378 0.345 RESID 169 (A): N 121.760 121.760 122.644 -0.884 RESID 169 (A): HA 4.156 4.156 4.366 -0.210 RESID 169 (A): C 179.790 179.790 180.300 -0.510 RESID 169 (A): CA 54.800 54.800 54.404 0.396 RESID 169 (A): CB 18.220 18.220 18.494 -0.274 RESID 169 (A): H 7.494 7.494 7.418 0.076 RESID 170 (E): N 116.970 116.970 119.199 -2.229 RESID 170 (E): HA 4.091 4.091 4.005 0.086 RESID 170 (E): C 177.745 177.745 179.034 -1.289 RESID 170 (E): CA 58.000 58.000 59.125 -1.125 RESID 170 (E): CB 29.730 29.730 29.404 0.326 RESID 171 (H): N 118.150 118.150 119.310 -1.160 RESID 171 (H): HA 4.470 4.470 4.295 0.175 RESID 171 (H): C 175.848 175.848 176.178 -0.330 RESID 171 (H): CA 57.600 57.600 58.554 -0.954 RESID 171 (H): CB 30.800 30.800 29.671 1.129 RESID 171 (H): H 7.717 7.717 7.767 -0.050 RESID 172 (Y): N 119.483 119.483 118.073 1.410 RESID 172 (Y): HA 4.591 4.591 4.415 0.176 RESID 172 (Y): C 174.590 174.590 176.005 -1.415 RESID 172 (Y): CA 57.813 57.813 58.175 -0.362 RESID 172 (Y): CB 38.900 38.900 38.354 0.546 RESID 172 (Y): H 7.778 7.778 7.686 0.092 N HA C CA CB H RESID 3 (M): -0.241 0.455 -1.298 0.333 -0.894 0.035 RESID 4 (G): 5.739 ----- -1.661 -0.647 ----- 0.182 RESID 5 (L): 5.239 1.068 0.927 -0.354 1.170 0.704 RESID 6 (F): 0.608 0.176 0.861 0.493 -0.673 -0.127 RESID 7 (Y): 0.512 0.285 -2.465 -0.713 0.113 0.230 RESID 8 (G): -0.634 ----- -1.092 0.499 ----- -1.884 RESID 9 (S): -3.124 ----- 1.004 -0.659 ----- 0.499 RESID 17 (A): ----- -0.268 -1.384 -0.050 0.083 0.447 RESID 18 (A): -0.995 -0.137 -0.572 -0.065 0.432 -0.248 RESID 19 (E): -1.306 -0.350 -1.072 -0.152 0.091 ----- RESID 20 (K): 0.186 0.241 -3.744 -2.008 0.446 ----- RESID 21 (I): ----- -0.242 -0.256 0.065 0.032 -0.278 RESID 22 (R): 0.941 -0.489 -0.969 1.055 -0.102 ----- RESID 23 (D): -1.114 -0.076 -0.119 0.245 -0.511 ----- RESID 24 (I): 1.955 -0.040 0.337 -0.208 0.263 0.282 RESID 25 (I): 3.716 -0.216 0.125 2.688 -1.079 0.409 RESID 26 (G): 4.032 ----- 1.182 -0.096 ----- 0.172 RESID 27 (P): ----- -0.070 0.441 0.631 -0.125 ----- RESID 28 (E): -0.212 0.023 0.461 -0.136 -0.359 ----- RESID 29 (L): 7.034 -0.367 0.705 1.111 0.511 0.414 RESID 30 (V): -1.347 -0.420 -1.447 1.076 -0.578 0.082 RESID 31 (T): 3.549 -0.310 -0.832 0.878 -1.058 -0.964 RESID 32 (L): 0.513 0.158 -0.570 -0.879 0.878 -0.138 RESID 33 (H): -3.387 -0.393 -1.647 0.976 0.886 0.105 RESID 34 (N): 3.622 -0.121 2.361 -1.244 0.583 0.264 RESID 35 (L): 3.407 0.188 -0.706 0.092 0.965 0.574 RESID 36 (K): 2.457 -0.178 -0.353 1.211 0.415 ----- RESID 37 (D): -1.738 0.067 -0.768 -0.284 1.857 ----- RESID 38 (D): 3.013 -0.083 0.071 -0.176 -2.030 ----- RESID 39 (S): -1.540 -0.168 0.714 -2.166 1.471 -0.324 RESID 40 (P): ----- -0.471 -1.318 -1.059 -0.426 ----- RESID 41 (K): 3.067 -0.297 1.080 0.202 0.922 ----- RESID 42 (L): -2.436 0.065 0.135 -0.004 1.099 0.039 RESID 43 (M): 2.704 -0.370 0.627 1.646 0.564 0.156 RESID 44 (E): -5.932 -0.301 -1.341 0.858 0.225 ----- RESID 45 (Q): -2.373 0.265 -0.766 -1.319 -0.156 0.170 RESID 46 (Y): 0.104 0.182 -1.212 0.970 3.125 -0.280 RESID 47 (D): -1.772 0.019 0.197 0.444 1.261 ----- RESID 48 (V): 1.721 0.017 -0.112 -0.532 2.155 0.171 RESID 49 (L): 0.802 0.186 0.053 -1.242 -1.740 0.351 RESID 50 (I): 1.231 0.876 1.350 -0.616 -1.835 0.284 RESID 51 (L): 0.112 1.461 -0.787 -0.170 -1.147 0.455 RESID 52 (G): -2.476 ----- 2.855 0.797 ----- 0.587 RESID 53 (I): 2.713 -0.194 1.935 -2.062 0.707 1.225 RESID 54 (P): ----- 0.255 -0.814 0.061 0.610 ----- RESID 55 (T): 1.345 0.237 1.500 1.658 -0.885 -0.161 RESID 56 (W): 7.864 ----- ----- -1.242 ----- 1.050 RESID 58 (F): ----- 0.050 2.141 -1.053 0.385 ----- RESID 59 (G): 0.960 ----- ----- 0.263 ----- -0.191 RESID 60 (E): ----- ----- -0.723 ----- ----- ----- RESID 61 (I): 2.511 1.165 ----- -0.076 1.320 0.108 RESID 62 (Q): ----- ----- ----- ----- 0.049 ----- RESID 63 (E): ----- 0.033 -0.690 0.499 -0.284 ----- RESID 64 (D): 2.139 0.129 2.130 1.738 0.813 ----- RESID 65 (W): -1.062 -0.339 1.183 1.195 -1.882 -0.192 RESID 66 (E): -0.170 -0.396 -0.047 0.272 -0.625 ----- RESID 67 (A): -2.836 0.031 0.613 -0.339 -0.092 -0.729 RESID 68 (V): -3.514 0.381 -0.463 -2.503 0.310 -0.237 RESID 69 (W): 1.974 0.220 1.877 -1.358 2.115 -0.281 RESID 70 (D): -1.569 0.301 0.501 -0.368 -1.202 ----- RESID 71 (Q): 3.150 -0.057 0.711 0.563 -0.737 0.024 RESID 72 (L): -2.448 -0.143 0.386 0.332 0.196 -0.225 RESID 73 (D): -1.916 -0.237 0.826 1.260 -1.609 ----- RESID 74 (D): -2.906 0.234 -0.846 -1.415 0.503 ----- RESID 75 (L): -1.698 0.129 0.158 -0.746 1.419 -0.355 RESID 76 (N): 2.542 0.230 0.203 -1.685 -1.047 0.878 RESID 77 (L): 0.064 -0.179 -1.520 -1.931 -0.056 0.653 RESID 78 (E): -0.701 -0.330 0.633 0.693 0.016 ----- RESID 79 (G): -0.674 ----- 0.838 -0.026 ----- -0.432 RESID 80 (K): 0.056 -0.050 -0.864 0.720 -0.616 ----- RESID 81 (I): -0.184 0.380 -0.546 -1.625 0.675 -1.145 RESID 82 (V): 1.557 0.171 -1.765 -0.185 0.202 -0.238 RESID 83 (A): 0.735 -0.113 -0.240 0.409 1.454 0.164 RESID 84 (L): 2.270 0.012 -0.022 -0.301 -1.102 1.383 RESID 85 (Y): -3.479 -0.337 -0.945 0.361 1.926 0.453 RESID 86 (G): 1.650 ----- -0.963 -0.280 ----- 0.386 RESID 87 (L): 4.132 0.211 2.098 0.459 1.815 -1.187 RESID 88 (G): 3.180 ----- -0.087 0.913 ----- 0.327 RESID 89 (D): 3.328 0.119 0.044 -0.708 -2.107 ----- RESID 90 (Q): -0.032 -0.539 -2.606 0.975 0.391 -0.017 RESID 91 (L): -3.157 0.309 0.642 -0.050 -0.385 -1.522 RESID 92 (G): 3.973 ----- -0.110 -0.870 ----- 0.416 RESID 93 (Y): -0.838 0.552 1.241 -1.324 -1.214 -0.591 RESID 94 (G): 4.421 ----- 2.182 4.147 ----- -0.694 RESID 95 (E): 1.858 -0.178 -2.390 -0.222 -2.512 ----- RESID 96 (W): -0.566 0.270 1.122 1.171 1.185 -0.471 RESID 97 (F): 0.530 0.401 ----- -1.198 1.204 -0.735 RESID 98 (L): ----- -0.014 -0.364 0.806 -0.509 0.483 RESID 99 (D): 3.117 -0.292 1.874 1.708 -0.746 ----- RESID 100 (A): -2.091 -0.310 -0.642 0.467 1.535 0.608 RESID 101 (L): -1.766 -0.279 0.308 0.648 1.097 -0.918 RESID 102 (G): -2.031 ----- 0.096 0.546 ----- -0.395 RESID 103 (M): -1.333 -0.114 1.106 -0.172 -0.504 0.240 RESID 104 (L): 3.325 -0.303 -1.297 0.301 0.217 0.412 RESID 105 (H): -0.279 -0.387 0.515 0.259 -1.178 -0.142 RESID 106 (D): 0.500 -0.060 1.037 0.573 -0.608 ----- RESID 107 (K): 3.407 0.007 0.300 -0.010 -0.697 ----- RESID 108 (L): -1.126 -0.435 0.338 0.417 -0.869 0.391 RESID 109 (S): -0.286 -0.065 -0.403 0.651 -0.333 0.356 RESID 110 (T): -1.076 0.287 0.562 -1.863 0.144 -0.909 RESID 111 (K): -0.412 0.095 0.212 -0.061 -1.519 ----- RESID 112 (G): -0.470 ----- 1.901 1.456 ----- 0.694 RESID 113 (V): -2.559 0.291 -0.385 -1.685 0.576 -0.177 RESID 114 (K): 1.363 0.120 0.096 0.082 -0.322 ----- RESID 115 (F): -0.577 0.203 1.281 1.697 0.782 -0.015 RESID 116 (V): -1.641 -0.257 0.061 -0.699 -0.514 0.161 RESID 117 (G): -2.397 ----- 1.849 2.417 ----- 0.507 RESID 118 (Y): 0.087 0.591 2.739 -3.633 -1.740 0.477 RESID 119 (W): 7.646 0.936 -0.928 -2.144 2.626 -0.215 RESID 120 (P): ----- 0.194 0.413 0.928 -0.247 ----- RESID 121 (T): -4.072 0.022 0.586 -2.609 0.918 -0.812 RESID 122 (E): 2.324 0.147 -0.049 0.563 0.304 ----- RESID 123 (G): 2.885 ----- 0.249 -0.063 ----- 0.196 RESID 124 (Y): -2.384 0.467 -0.062 -0.083 0.802 -0.077 RESID 125 (E): 3.521 0.567 -3.267 -1.177 1.515 ----- RESID 126 (F): 3.209 0.893 -1.062 -1.803 2.091 -0.309 RESID 127 (T): -7.173 0.424 0.730 -0.130 1.325 -1.460 RESID 128 (S): -2.371 0.116 1.662 -3.166 1.761 -0.999 RESID 129 (P): ----- 0.189 0.339 -1.432 -0.260 ----- RESID 130 (K): 3.064 0.113 1.313 0.811 -0.716 ----- RESID 131 (P): ----- 0.124 -1.769 1.452 0.372 ----- RESID 132 (V): -0.104 0.305 -0.139 0.450 -0.525 -0.807 RESID 133 (I): 3.532 0.018 -0.584 0.314 2.587 0.351 RESID 134 (A): -1.302 0.083 0.320 -0.442 -0.015 -0.213 RESID 135 (D): 1.284 0.011 0.860 -0.982 -0.798 ----- RESID 136 (G): 0.201 ----- -0.370 -0.272 ----- -0.132 RESID 137 (Q): -1.623 -0.280 1.185 -0.325 0.444 -0.375 RESID 138 (L): 1.287 0.249 0.852 0.522 0.745 0.233 RESID 139 (F): -1.515 0.767 1.318 -2.130 4.382 0.894 RESID 140 (V): -7.289 0.156 -2.387 -0.593 -0.822 -0.909 RESID 141 (G): -0.478 ----- -1.397 0.573 ----- -0.255 RESID 142 (L): -2.587 0.843 ----- 1.179 -4.602 -0.627 RESID 143 (A): ----- 0.284 0.055 -0.209 5.120 ----- RESID 144 (L): 0.919 0.283 -0.554 -0.860 1.363 0.394 RESID 145 (D): -0.060 0.599 1.230 0.297 -0.846 ----- RESID 147 (T): ----- -0.112 -0.148 0.705 0.090 0.059 RESID 148 (N): -2.913 0.314 0.908 -1.327 2.358 0.123 RESID 149 (Q): 3.295 0.350 4.445 -1.626 -1.392 -0.244 RESID 150 (Y): -1.697 -0.250 2.727 -0.565 -1.220 -0.800 RESID 151 (D): 0.978 ----- ----- 0.317 1.398 ----- RESID 152 (L): ----- 0.280 0.445 -0.661 1.288 ----- RESID 153 (S): 0.274 -0.112 ----- 0.945 0.259 -0.146 RESID 154 (D): 0.692 -0.081 ----- 2.014 -0.884 ----- RESID 155 (E): ----- 0.224 0.458 -0.107 -0.172 ----- RESID 156 (R): 2.922 0.025 -2.117 0.694 0.891 ----- RESID 157 (I): -1.713 -0.268 0.275 1.566 0.531 1.047 RESID 158 (Q): -1.032 0.080 0.533 1.475 0.174 -0.282 RESID 159 (S): 0.464 0.160 0.658 2.514 0.656 0.199 RESID 160 (W): 1.752 -0.018 0.537 0.842 -0.029 1.563 RESID 161 (C): -2.293 0.078 -0.772 0.702 0.752 -0.219 RESID 162 (E): -1.578 0.055 0.004 0.324 0.266 ----- RESID 163 (Q): 1.062 0.164 1.275 0.753 0.187 0.325 RESID 164 (I): -2.193 0.483 1.007 1.780 0.332 0.729 RESID 165 (L): 3.865 0.049 2.122 -0.082 -0.332 0.067 RESID 166 (N): 1.696 0.206 -1.708 -0.977 0.134 -0.081 RESID 167 (E): 0.068 0.063 1.246 0.713 1.196 ----- RESID 168 (M): 2.632 -0.188 -0.853 0.752 1.053 0.345 RESID 169 (A): -0.884 -0.210 -0.510 0.396 -0.274 0.076 RESID 170 (E): -2.229 0.086 -1.289 -1.125 0.326 ----- RESID 171 (H): -1.160 0.175 -0.330 -0.954 1.129 -0.050 RESID 172 (Y): 1.410 0.176 -1.415 -0.362 0.546 0.092 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 145 Average Difference: -0.347 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 173 Average Difference: -0.070 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 153 Average Difference: -0.097 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 160 Average Difference: 0.006 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 143 Average Difference: -0.197 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 113 Average Difference: -0.005 +/- 0.593 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 118.952 4.014 RESID 2 (N): HA 5.175 5.175 5.139 0.036 RESID 2 (N): C 175.200 175.200 174.360 0.840 RESID 2 (N): CA 52.920 52.920 52.631 0.289 RESID 2 (N): CB 40.000 40.000 41.215 -1.215 RESID 2 (N): H 9.392 9.392 8.411 0.981 RESID 3 (M): N 120.660 120.660 120.848 -0.188 RESID 3 (M): HA 5.565 5.565 5.113 0.452 RESID 3 (M): C 174.200 174.200 175.384 -1.184 RESID 3 (M): CA 54.550 54.550 54.212 0.338 RESID 3 (M): CB 34.100 34.100 35.487 -1.387 RESID 3 (M): H 8.745 8.745 8.767 -0.022 RESID 4 (G): N 115.792 115.792 109.828 5.964 RESID 4 (G): C 170.444 170.444 172.047 -1.603 RESID 4 (G): CA 42.887 42.887 43.267 -0.380 RESID 4 (G): H 8.989 8.989 9.023 -0.034 RESID 5 (L): N 131.175 131.175 124.668 6.507 RESID 5 (L): HA 6.322 6.322 5.344 0.978 RESID 5 (L): C 175.700 175.700 174.717 0.983 RESID 5 (L): CA 53.320 53.320 53.820 -0.500 RESID 5 (L): CB 44.700 44.700 43.831 0.869 RESID 5 (L): H 8.917 8.917 8.096 0.821 RESID 6 (F): N 125.990 125.990 125.130 0.860 RESID 6 (F): HA 5.738 5.738 5.678 0.060 RESID 6 (F): C 174.358 174.358 173.396 0.962 RESID 6 (F): CA 55.480 55.480 54.956 0.524 RESID 6 (F): CB 41.050 41.050 41.968 -0.918 RESID 6 (F): H 9.225 9.225 9.368 -0.143 RESID 7 (Y): N 118.040 118.040 116.653 1.387 RESID 7 (Y): HA 5.929 5.929 5.709 0.220 RESID 7 (Y): C 171.690 171.690 173.873 -2.183 RESID 7 (Y): CA 55.460 55.460 56.426 -0.966 RESID 7 (Y): CB 40.800 40.800 40.998 -0.198 RESID 7 (Y): H 8.235 8.235 7.906 0.329 RESID 8 (G): N 106.640 106.640 107.500 -0.860 RESID 8 (G): C 171.682 171.682 172.595 -0.913 RESID 8 (G): CA 44.050 44.050 45.650 -1.600 RESID 8 (G): H 6.996 6.996 8.796 -1.800 RESID 9 (S): N 118.164 118.164 118.549 -0.385 RESID 9 (S): C 174.560 174.560 174.116 0.444 RESID 9 (S): CA 57.140 57.140 57.218 -0.078 RESID 9 (S): H 9.680 9.680 8.338 1.342 RESID 17 (A): HA 3.630 3.630 3.866 -0.236 RESID 17 (A): C 177.740 177.740 179.225 -1.485 RESID 17 (A): CA 54.900 54.900 54.895 0.005 RESID 17 (A): CB 17.790 17.790 17.689 0.101 RESID 17 (A): H 8.055 8.055 7.432 0.623 RESID 18 (A): N 120.026 120.026 121.202 -1.176 RESID 18 (A): HA 3.713 3.713 3.921 -0.208 RESID 18 (A): C 179.040 179.040 179.357 -0.317 RESID 18 (A): CA 54.860 54.860 55.077 -0.217 RESID 18 (A): CB 18.200 18.200 18.308 -0.108 RESID 18 (A): H 7.015 7.015 8.172 -1.157 RESID 19 (E): N 116.656 116.656 118.192 -1.536 RESID 19 (E): HA 3.580 3.580 4.036 -0.456 RESID 19 (E): C 178.487 178.487 179.169 -0.682 RESID 19 (E): CA 59.670 59.670 59.214 0.456 RESID 19 (E): CB 29.400 29.400 28.972 0.428 RESID 20 (K): N 120.100 120.100 120.650 -0.550 RESID 20 (K): HA 4.346 4.346 4.020 0.326 RESID 20 (K): C 175.330 175.330 178.973 -3.643 RESID 20 (K): CA 57.100 57.100 59.296 -2.196 RESID 20 (K): CB 33.000 33.000 32.324 0.676 RESID 21 (I): HA 3.465 3.465 3.705 -0.240 RESID 21 (I): C 177.680 177.680 177.987 -0.307 RESID 21 (I): CA 65.640 65.640 65.467 0.173 RESID 21 (I): CB 38.030 38.030 38.000 0.030 RESID 21 (I): H 8.220 8.220 8.493 -0.273 RESID 22 (R): N 119.433 119.433 118.624 0.809 RESID 22 (R): HA 3.550 3.550 4.002 -0.452 RESID 22 (R): C 177.268 177.268 178.227 -0.959 RESID 22 (R): CA 59.760 59.760 58.757 1.003 RESID 22 (R): CB 28.900 28.900 28.959 -0.059 RESID 23 (D): N 118.945 118.945 119.882 -0.937 RESID 23 (D): HA 4.342 4.342 4.410 -0.068 RESID 23 (D): C 178.470 178.470 178.555 -0.085 RESID 23 (D): CA 57.450 57.450 57.163 0.287 RESID 23 (D): CB 40.370 40.370 40.868 -0.498 RESID 24 (I): N 121.200 121.200 119.476 1.724 RESID 24 (I): HA 3.734 3.734 3.796 -0.062 RESID 24 (I): C 178.297 178.297 177.951 0.346 RESID 24 (I): CA 64.500 64.500 64.346 0.154 RESID 24 (I): CB 38.740 38.740 38.396 0.344 RESID 24 (I): H 8.160 8.160 7.873 0.286 RESID 25 (I): N 121.166 121.166 117.788 3.378 RESID 25 (I): HA 3.643 3.643 3.798 -0.155 RESID 25 (I): C 176.825 176.825 176.756 0.069 RESID 25 (I): CA 65.890 65.890 63.358 2.532 RESID 25 (I): CB 37.750 37.750 38.699 -0.949 RESID 25 (I): H 8.480 8.480 8.082 0.398 RESID 26 (G): N 109.050 109.050 104.627 4.423 RESID 26 (G): C 173.800 173.800 172.615 1.185 RESID 26 (G): CA 44.400 44.400 44.495 -0.095 RESID 26 (G): H 7.945 7.945 7.693 0.252 RESID 27 (P): HA 4.363 4.363 4.400 -0.037 RESID 27 (P): C 177.157 177.157 176.927 0.230 RESID 27 (P): CA 64.530 64.530 63.928 0.602 RESID 27 (P): CB 32.000 32.000 32.117 -0.117 RESID 28 (E): N 116.510 116.510 116.666 -0.156 RESID 28 (E): HA 4.260 4.260 4.212 0.048 RESID 28 (E): C 177.000 177.000 177.018 -0.018 RESID 28 (E): CA 57.680 57.680 57.712 -0.032 RESID 28 (E): CB 28.620 28.620 29.164 -0.544 RESID 29 (L): N 120.334 120.334 113.273 7.061 RESID 29 (L): HA 4.650 4.650 4.953 -0.303 RESID 29 (L): C 175.676 175.676 174.939 0.737 RESID 29 (L): CA 55.924 55.924 54.812 1.112 RESID 29 (L): CB 44.880 44.880 44.400 0.480 RESID 29 (L): H 7.924 7.924 7.534 0.390 RESID 30 (V): N 118.900 118.900 119.878 -0.978 RESID 30 (V): HA 4.639 4.639 4.930 -0.291 RESID 30 (V): C 174.368 174.368 175.435 -1.067 RESID 30 (V): CA 61.110 61.110 60.384 0.726 RESID 30 (V): CB 34.500 34.500 35.173 -0.673 RESID 30 (V): H 7.486 7.486 7.351 0.135 RESID 31 (T): N 124.000 124.000 120.623 3.377 RESID 31 (T): HA 4.331 4.331 4.667 -0.336 RESID 31 (T): C 172.670 172.670 173.257 -0.587 RESID 31 (T): CA 61.784 61.784 60.883 0.901 RESID 31 (T): CB 70.483 70.483 71.236 -0.753 RESID 31 (T): H 7.947 7.947 8.827 -0.880 RESID 32 (L): N 127.408 127.408 126.655 0.753 RESID 32 (L): HA 4.637 4.637 4.385 0.252 RESID 32 (L): C 176.425 176.425 176.419 0.006 RESID 32 (L): CA 54.760 54.760 55.163 -0.403 RESID 32 (L): CB 43.809 43.809 42.821 0.988 RESID 32 (L): H 8.614 8.614 8.705 -0.091 RESID 33 (H): N 120.230 120.230 123.493 -3.263 RESID 33 (H): HA 4.420 4.420 4.709 -0.289 RESID 33 (H): C 171.914 171.914 174.152 -2.238 RESID 33 (H): CA 55.300 55.300 54.311 0.989 RESID 33 (H): CB 32.050 32.050 31.132 0.918 RESID 33 (H): H 9.130 9.130 8.991 0.139 RESID 34 (N): N 123.987 123.987 121.071 2.916 RESID 34 (N): HA 3.600 3.600 3.709 -0.109 RESID 34 (N): C 177.930 177.930 175.562 2.368 RESID 34 (N): CA 51.730 51.730 53.098 -1.368 RESID 34 (N): CB 38.747 38.747 38.350 0.397 RESID 34 (N): H 8.759 8.759 8.543 0.216 RESID 35 (L): N 128.751 128.751 125.409 3.342 RESID 35 (L): HA 4.290 4.290 4.174 0.116 RESID 35 (L): C 177.363 177.363 178.233 -0.870 RESID 35 (L): CA 56.550 56.550 56.527 0.023 RESID 35 (L): CB 42.762 42.762 41.733 1.029 RESID 35 (L): H 8.758 8.758 8.576 0.182 RESID 36 (K): N 120.870 120.870 118.546 2.324 RESID 36 (K): HA 3.933 3.933 4.096 -0.163 RESID 36 (K): C 176.540 176.540 177.068 -0.528 RESID 36 (K): CA 59.260 59.260 57.977 1.283 RESID 36 (K): CB 32.800 32.800 32.491 0.309 RESID 37 (D): N 115.288 115.288 116.498 -1.210 RESID 37 (D): HA 4.747 4.747 4.700 0.047 RESID 37 (D): C 175.500 175.500 176.287 -0.787 RESID 37 (D): CA 54.805 54.805 55.004 -0.199 RESID 37 (D): CB 44.650 44.650 42.935 1.715 RESID 38 (D): N 121.550 121.550 118.771 2.779 RESID 38 (D): HA 4.865 4.865 4.970 -0.105 RESID 38 (D): C 174.895 174.895 174.973 -0.078 RESID 38 (D): CA 52.840 52.840 52.974 -0.134 RESID 38 (D): CB 42.240 42.240 44.289 -2.049 RESID 39 (S): N 115.170 115.170 116.825 -1.655 RESID 39 (S): HA 4.600 4.600 4.770 -0.170 RESID 39 (S): C 174.930 174.930 174.214 0.716 RESID 39 (S): CA 54.786 54.786 56.884 -2.098 RESID 39 (S): CB 64.840 64.840 63.371 1.469 RESID 39 (S): H 8.330 8.330 8.662 -0.332 RESID 40 (P): HA 4.000 4.000 4.472 -0.472 RESID 40 (P): C 176.620 176.620 177.931 -1.311 RESID 40 (P): CA 63.870 63.870 64.898 -1.028 RESID 40 (P): CB 31.360 31.360 31.775 -0.415 RESID 41 (K): N 120.913 120.913 117.930 2.983 RESID 41 (K): HA 3.896 3.896 4.166 -0.270 RESID 41 (K): C 179.580 179.580 178.445 1.135 RESID 41 (K): CA 58.000 58.000 57.781 0.219 RESID 41 (K): CB 32.100 32.100 31.177 0.923 RESID 42 (L): N 118.206 118.206 120.705 -2.499 RESID 42 (L): HA 4.025 4.025 3.843 0.182 RESID 42 (L): C 178.630 178.630 178.320 0.310 RESID 42 (L): CA 57.030 57.030 57.094 -0.064 RESID 42 (L): CB 41.820 41.820 40.665 1.155 RESID 42 (L): H 7.598 7.598 7.507 0.091 RESID 43 (M): N 118.913 118.913 115.877 3.036 RESID 43 (M): HA 3.760 3.760 4.121 -0.361 RESID 43 (M): C 177.710 177.710 176.925 0.785 RESID 43 (M): CA 59.864 59.864 58.072 1.792 RESID 43 (M): CB 32.680 32.680 32.116 0.564 RESID 43 (M): H 8.180 8.180 7.962 0.218 RESID 44 (E): N 110.906 110.906 116.331 -5.425 RESID 44 (E): HA 3.732 3.732 4.022 -0.290 RESID 44 (E): C 178.120 178.120 179.330 -1.210 RESID 44 (E): CA 59.450 59.450 58.494 0.956 RESID 44 (E): CB 29.800 29.800 29.691 0.109 RESID 45 (Q): N 115.770 115.770 118.378 -2.608 RESID 45 (Q): HA 4.190 4.190 3.952 0.238 RESID 45 (Q): C 175.480 175.480 176.988 -1.508 RESID 45 (Q): CA 56.100 56.100 57.646 -1.546 RESID 45 (Q): CB 28.490 28.490 28.844 -0.354 RESID 45 (Q): H 7.517 7.517 7.226 0.291 RESID 46 (Y): N 117.840 117.840 118.292 -0.452 RESID 46 (Y): HA 4.660 4.660 4.394 0.266 RESID 46 (Y): C 175.480 175.480 176.369 -0.889 RESID 46 (Y): CA 58.827 58.827 58.197 0.630 RESID 46 (Y): CB 41.720 41.720 38.145 3.575 RESID 46 (Y): H 6.955 6.955 7.094 -0.139 RESID 47 (D): N 121.540 121.540 123.033 -1.493 RESID 47 (D): HA 4.696 4.696 4.651 0.045 RESID 47 (D): C 175.677 175.677 175.751 -0.074 RESID 47 (D): CA 56.812 56.812 56.627 0.185 RESID 47 (D): CB 42.978 42.978 41.758 1.220 RESID 48 (V): N 118.666 118.666 116.921 1.745 RESID 48 (V): HA 5.057 5.057 4.988 0.069 RESID 48 (V): C 174.180 174.180 174.230 -0.050 RESID 48 (V): CA 60.000 60.000 60.993 -0.993 RESID 48 (V): CB 36.200 36.200 34.317 1.883 RESID 48 (V): H 7.631 7.631 7.676 -0.045 RESID 49 (L): N 128.300 128.300 127.736 0.564 RESID 49 (L): HA 5.600 5.600 5.144 0.456 RESID 49 (L): C 174.810 174.810 174.991 -0.181 RESID 49 (L): CA 52.230 52.230 54.097 -1.867 RESID 49 (L): CB 45.400 45.400 45.694 -0.294 RESID 49 (L): H 9.469 9.469 8.944 0.525 RESID 50 (I): N 124.400 124.400 127.798 -3.398 RESID 50 (I): HA 5.650 5.650 4.532 1.118 RESID 50 (I): C 175.286 175.286 174.385 0.901 RESID 50 (I): CA 59.900 59.900 61.476 -1.576 RESID 50 (I): CB 40.200 40.200 39.647 0.553 RESID 50 (I): H 9.213 9.213 9.325 -0.112 RESID 51 (L): N 127.410 127.410 128.102 -0.692 RESID 51 (L): HA 6.070 6.070 4.539 1.531 RESID 51 (L): C 174.540 174.540 175.544 -1.004 RESID 51 (L): CA 52.950 52.950 53.295 -0.345 RESID 51 (L): CB 43.190 43.190 44.015 -0.825 RESID 51 (L): H 9.256 9.256 8.697 0.559 RESID 52 (G): N 108.290 108.290 110.555 -2.265 RESID 52 (G): C 174.330 174.330 171.303 3.027 RESID 52 (G): CA 44.040 44.040 43.377 0.663 RESID 52 (G): H 8.949 8.949 8.441 0.508 RESID 53 (I): N 124.912 124.912 120.830 4.082 RESID 53 (I): HA 4.175 4.175 4.496 -0.321 RESID 53 (I): C 174.470 174.470 173.055 1.415 RESID 53 (I): CA 55.850 55.850 57.689 -1.839 RESID 53 (I): CB 42.800 42.800 42.091 0.709 RESID 53 (I): H 8.612 8.612 7.249 1.363 RESID 54 (P): HA 4.812 4.812 4.955 -0.143 RESID 54 (P): C 174.565 174.565 176.217 -1.652 RESID 54 (P): CA 61.850 61.850 61.862 -0.012 RESID 54 (P): CB 32.400 32.400 32.286 0.114 RESID 55 (T): N 116.040 116.040 119.593 -3.553 RESID 55 (T): HA 4.522 4.522 4.480 0.042 RESID 55 (T): C 173.990 173.990 174.745 -0.755 RESID 55 (T): CA 62.845 62.845 62.589 0.256 RESID 55 (T): CB 70.795 70.795 69.925 0.870 RESID 55 (T): H 7.663 7.663 8.618 -0.955 RESID 56 (W): N 130.540 130.540 125.882 4.658 RESID 56 (W): CA 54.800 54.800 55.794 -0.994 RESID 56 (W): H 9.075 9.075 8.190 0.885 RESID 58 (F): HA 4.540 4.540 4.683 -0.143 RESID 58 (F): C 177.070 177.070 174.482 2.588 RESID 58 (F): CA 55.460 55.460 57.860 -2.400 RESID 58 (F): CB 41.200 41.200 41.337 -0.136 RESID 59 (G): N 109.796 109.796 113.344 -3.548 RESID 59 (G): CA 45.763 45.763 44.340 1.423 RESID 59 (G): H 8.392 8.392 7.891 0.501 RESID 60 (E): C 175.660 175.660 174.753 0.907 RESID 61 (I): N 122.380 122.380 118.800 3.580 RESID 61 (I): HA 4.440 4.440 3.332 1.108 RESID 61 (I): CA 62.100 62.100 62.186 -0.086 RESID 61 (I): CB 38.750 38.750 37.382 1.368 RESID 61 (I): H 8.436 8.436 7.994 0.442 RESID 62 (Q): CB 30.570 30.570 31.489 -0.919 RESID 63 (E): HA 4.030 4.030 3.997 0.033 RESID 63 (E): C 177.134 177.134 177.984 -0.850 RESID 63 (E): CA 60.520 60.520 60.192 0.328 RESID 63 (E): CB 29.650 29.650 29.616 0.033 RESID 64 (D): N 119.630 119.630 117.731 1.899 RESID 64 (D): HA 4.592 4.592 4.498 0.094 RESID 64 (D): C 178.680 178.680 176.880 1.800 RESID 64 (D): CA 57.823 57.823 56.456 1.367 RESID 64 (D): CB 41.100 41.100 40.490 0.610 RESID 65 (W): N 120.535 120.535 122.087 -1.552 RESID 65 (W): HA 4.325 4.325 4.597 -0.272 RESID 65 (W): C 178.684 178.684 177.454 1.230 RESID 65 (W): CA 60.500 60.500 60.997 -0.497 RESID 65 (W): CB 30.100 30.100 30.971 -0.871 RESID 65 (W): H 7.416 7.416 7.964 -0.548 RESID 66 (E): N 120.760 120.760 120.906 -0.146 RESID 66 (E): HA 3.820 3.820 4.205 -0.385 RESID 66 (E): C 178.860 178.860 178.896 -0.036 RESID 66 (E): CA 60.100 60.100 59.812 0.287 RESID 66 (E): CB 29.010 29.010 29.560 -0.550 RESID 67 (A): N 118.972 118.972 121.541 -2.569 RESID 67 (A): HA 4.247 4.247 4.214 0.033 RESID 67 (A): C 179.610 179.610 178.997 0.613 RESID 67 (A): CA 54.600 54.600 54.814 -0.214 RESID 67 (A): CB 18.788 18.788 18.863 -0.075 RESID 67 (A): H 7.690 7.690 8.400 -0.710 RESID 68 (V): N 107.530 107.530 110.407 -2.877 RESID 68 (V): HA 4.710 4.710 4.520 0.190 RESID 68 (V): C 176.800 176.800 177.570 -0.770 RESID 68 (V): CA 60.060 60.060 62.167 -2.107 RESID 68 (V): CB 32.600 32.600 32.536 0.064 RESID 68 (V): H 7.240 7.240 7.401 -0.161 RESID 69 (W): N 126.960 126.960 124.809 2.151 RESID 69 (W): HA 4.182 4.182 3.941 0.241 RESID 69 (W): C 178.640 178.640 176.721 1.919 RESID 69 (W): CA 61.300 61.300 62.314 -1.014 RESID 69 (W): CB 31.570 31.570 29.311 2.259 RESID 69 (W): H 7.810 7.810 8.368 -0.558 RESID 70 (D): N 114.644 114.644 116.340 -1.696 RESID 70 (D): HA 4.519 4.519 4.095 0.424 RESID 70 (D): C 178.685 178.685 178.234 0.451 RESID 70 (D): CA 56.000 56.000 56.397 -0.397 RESID 70 (D): CB 39.810 39.810 40.953 -1.143 RESID 71 (Q): N 120.100 120.100 117.208 2.892 RESID 71 (Q): HA 4.190 4.190 4.180 0.010 RESID 71 (Q): C 178.870 178.870 178.195 0.675 RESID 71 (Q): CA 57.617 57.617 57.353 0.264 RESID 71 (Q): CB 28.820 28.820 29.325 -0.505 RESID 71 (Q): H 7.980 7.980 7.913 0.067 RESID 72 (L): N 117.535 117.535 119.010 -1.475 RESID 72 (L): HA 3.797 3.797 3.911 -0.114 RESID 72 (L): C 178.308 178.308 177.539 0.769 RESID 72 (L): CA 57.340 57.340 56.637 0.703 RESID 72 (L): CB 41.700 41.700 41.562 0.138 RESID 72 (L): H 7.435 7.435 7.422 0.013 RESID 73 (D): N 115.534 115.534 117.130 -1.596 RESID 73 (D): HA 4.150 4.150 4.371 -0.221 RESID 73 (D): C 177.553 177.553 176.983 0.570 RESID 73 (D): CA 57.350 57.350 56.090 1.260 RESID 73 (D): CB 40.040 40.040 41.491 -1.451 RESID 74 (D): N 117.300 117.300 120.221 -2.921 RESID 74 (D): HA 4.706 4.706 4.450 0.256 RESID 74 (D): C 176.424 176.424 177.254 -0.830 RESID 74 (D): CA 54.170 54.170 55.596 -1.426 RESID 74 (D): CB 41.820 41.820 41.276 0.544 RESID 75 (L): N 118.500 118.500 120.442 -1.942 RESID 75 (L): HA 4.295 4.295 4.163 0.132 RESID 75 (L): C 176.800 176.800 176.647 0.153 RESID 75 (L): CA 54.400 54.400 55.149 -0.749 RESID 75 (L): CB 43.280 43.280 41.669 1.611 RESID 75 (L): H 6.966 6.966 7.352 -0.386 RESID 76 (N): N 123.040 123.040 121.036 2.004 RESID 76 (N): HA 4.862 4.862 4.622 0.240 RESID 76 (N): C 174.927 174.927 174.270 0.657 RESID 76 (N): CA 51.881 51.881 53.785 -1.904 RESID 76 (N): CB 37.510 37.510 38.715 -1.206 RESID 76 (N): H 9.882 9.882 8.888 0.994 RESID 77 (L): N 123.614 123.614 123.936 -0.322 RESID 77 (L): HA 4.370 4.370 4.600 -0.230 RESID 77 (L): C 175.110 175.110 176.192 -1.082 RESID 77 (L): CA 52.200 52.200 54.225 -2.025 RESID 77 (L): CB 42.786 42.786 43.248 -0.462 RESID 77 (L): H 8.700 8.700 8.333 0.367 RESID 78 (E): N 120.822 120.822 121.569 -0.747 RESID 78 (E): HA 3.900 3.900 4.316 -0.416 RESID 78 (E): C 178.670 178.670 178.035 0.635 RESID 78 (E): CA 58.700 58.700 58.021 0.679 RESID 78 (E): CB 29.467 29.467 29.468 -0.001 RESID 79 (G): N 113.160 113.160 113.745 -0.585 RESID 79 (G): C 174.523 174.523 173.745 0.778 RESID 79 (G): CA 45.420 45.420 45.443 -0.023 RESID 79 (G): H 8.450 8.450 8.897 -0.447 RESID 80 (K): N 120.283 120.283 120.285 -0.002 RESID 80 (K): HA 4.358 4.358 4.391 -0.033 RESID 80 (K): C 175.304 175.304 176.040 -0.736 RESID 80 (K): CA 56.890 56.890 56.241 0.649 RESID 80 (K): CB 33.120 33.120 33.621 -0.501 RESID 81 (I): N 122.288 122.288 122.166 0.122 RESID 81 (I): HA 4.806 4.806 4.486 0.320 RESID 81 (I): C 174.750 174.750 175.374 -0.624 RESID 81 (I): CA 59.820 59.820 61.465 -1.645 RESID 81 (I): CB 38.850 38.850 38.431 0.418 RESID 81 (I): H 7.405 7.405 8.287 -0.882 RESID 82 (V): N 127.793 127.793 126.101 1.692 RESID 82 (V): HA 5.280 5.280 5.175 0.105 RESID 82 (V): C 172.680 172.680 174.451 -1.771 RESID 82 (V): CA 60.100 60.100 60.174 -0.074 RESID 82 (V): CB 35.280 35.280 35.441 -0.161 RESID 82 (V): H 8.800 8.800 9.115 -0.315 RESID 83 (A): N 130.911 130.911 129.887 1.024 RESID 83 (A): HA 5.389 5.389 5.747 -0.358 RESID 83 (A): C 175.870 175.870 176.325 -0.455 RESID 83 (A): CA 50.000 50.000 49.515 0.485 RESID 83 (A): CB 23.722 23.722 22.346 1.376 RESID 83 (A): H 9.252 9.252 9.045 0.207 RESID 84 (L): N 124.269 124.269 121.976 2.293 RESID 84 (L): HA 5.508 5.508 5.258 0.250 RESID 84 (L): C 175.490 175.490 175.538 -0.048 RESID 84 (L): CA 53.670 53.670 54.269 -0.599 RESID 84 (L): CB 45.000 45.000 45.756 -0.756 RESID 84 (L): H 10.378 10.378 8.640 1.738 RESID 85 (Y): N 115.826 115.826 119.421 -3.595 RESID 85 (Y): HA 4.950 4.950 5.252 -0.302 RESID 85 (Y): C 172.661 172.661 173.628 -0.967 RESID 85 (Y): CA 55.853 55.853 55.360 0.493 RESID 85 (Y): CB 43.200 43.200 41.207 1.993 RESID 85 (Y): H 9.200 9.200 8.648 0.552 RESID 86 (G): N 106.802 106.802 105.168 1.634 RESID 86 (G): C 170.348 170.348 170.888 -0.540 RESID 86 (G): CA 44.687 44.687 44.943 -0.256 RESID 86 (G): H 8.752 8.752 8.234 0.518 RESID 87 (L): N 120.860 120.860 120.136 0.724 RESID 87 (L): HA 5.476 5.476 5.276 0.200 RESID 87 (L): C 177.720 177.720 174.797 2.923 RESID 87 (L): CA 52.630 52.630 52.086 0.544 RESID 87 (L): CB 45.900 45.900 45.700 0.200 RESID 87 (L): H 6.320 6.320 7.768 -1.448 RESID 88 (G): N 109.910 109.910 110.083 -0.173 RESID 88 (G): C 171.386 171.386 171.585 -0.199 RESID 88 (G): CA 45.710 45.710 45.666 0.044 RESID 88 (G): H 8.320 8.320 7.988 0.332 RESID 89 (D): N 121.580 121.580 119.776 1.804 RESID 89 (D): HA 5.190 5.190 5.468 -0.278 RESID 89 (D): C 176.608 176.608 176.511 0.097 RESID 89 (D): CA 52.200 52.200 53.001 -0.801 RESID 89 (D): CB 41.900 41.900 42.672 -0.772 RESID 90 (Q): N 123.900 123.900 125.592 -1.692 RESID 90 (Q): HA 3.645 3.645 3.978 -0.333 RESID 90 (Q): C 173.523 173.523 176.714 -3.191 RESID 90 (Q): CA 58.706 58.706 58.234 0.472 RESID 90 (Q): CB 28.800 28.800 28.663 0.137 RESID 90 (Q): H 8.726 8.726 9.229 -0.503 RESID 91 (L): N 117.080 117.080 118.232 -1.152 RESID 91 (L): HA 4.470 4.470 4.228 0.242 RESID 91 (L): C 179.840 179.840 178.866 0.974 RESID 91 (L): CA 55.800 55.800 55.520 0.280 RESID 91 (L): CB 41.640 41.640 41.881 -0.241 RESID 91 (L): H 7.092 7.092 8.689 -1.597 RESID 92 (G): N 110.460 110.460 106.696 3.764 RESID 92 (G): C 174.824 174.824 174.790 0.034 RESID 92 (G): CA 46.390 46.390 47.044 -0.654 RESID 92 (G): H 9.243 9.243 7.626 1.617 RESID 93 (Y): N 118.140 118.140 119.263 -1.123 RESID 93 (Y): HA 5.173 5.173 4.564 0.610 RESID 93 (Y): C 177.805 177.805 177.159 0.646 RESID 93 (Y): CA 57.430 57.430 59.160 -1.730 RESID 93 (Y): CB 39.300 39.300 41.292 -1.992 RESID 93 (Y): H 7.252 7.252 7.665 -0.413 RESID 94 (G): N 112.455 112.455 108.127 4.328 RESID 94 (G): C 177.740 177.740 175.792 1.948 RESID 94 (G): CA 49.880 49.880 46.839 3.041 RESID 94 (G): H 8.154 8.154 8.843 -0.689 RESID 95 (E): N 123.040 123.040 121.325 1.715 RESID 95 (E): HA 4.000 4.000 4.208 -0.208 RESID 95 (E): C 175.145 175.145 176.575 -1.430 RESID 95 (E): CA 57.950 57.950 58.306 -0.355 RESID 95 (E): CB 27.400 27.400 29.527 -2.127 RESID 96 (W): N 118.000 118.000 116.132 1.868 RESID 96 (W): HA 5.213 5.213 5.044 0.169 RESID 96 (W): C 176.616 176.616 175.595 1.021 RESID 96 (W): CA 57.120 57.120 54.704 2.416 RESID 96 (W): CB 29.970 29.970 28.439 1.531 RESID 96 (W): H 7.785 7.785 8.075 -0.290 RESID 97 (F): N 123.268 123.268 122.970 0.298 RESID 97 (F): HA 4.660 4.660 4.451 0.209 RESID 97 (F): CA 58.742 58.742 58.879 -0.137 RESID 97 (F): CB 40.835 40.835 39.870 0.965 RESID 97 (F): H 7.054 7.054 7.986 -0.932 RESID 98 (L): HA 3.440 3.440 3.450 -0.010 RESID 98 (L): C 176.613 176.613 176.582 0.031 RESID 98 (L): CA 56.000 56.000 55.169 0.831 RESID 98 (L): CB 38.600 38.600 38.800 -0.200 RESID 98 (L): H 8.584 8.584 8.382 0.202 RESID 99 (D): N 123.268 123.268 120.255 3.013 RESID 99 (D): HA 3.965 3.965 4.289 -0.324 RESID 99 (D): C 178.876 178.876 177.038 1.838 RESID 99 (D): CA 59.260 59.260 57.477 1.783 RESID 99 (D): CB 40.350 40.350 41.101 -0.751 RESID 100 (A): N 119.124 119.124 121.214 -2.090 RESID 100 (A): HA 3.822 3.822 3.918 -0.096 RESID 100 (A): C 178.490 178.490 179.115 -0.625 RESID 100 (A): CA 55.100 55.100 54.524 0.576 RESID 100 (A): CB 19.700 19.700 18.007 1.693 RESID 100 (A): H 8.400 8.400 7.572 0.828 RESID 101 (L): N 118.687 118.687 120.062 -1.375 RESID 101 (L): HA 3.674 3.674 3.922 -0.248 RESID 101 (L): C 179.050 179.050 178.689 0.361 RESID 101 (L): CA 57.800 57.800 57.074 0.726 RESID 101 (L): CB 42.650 42.650 41.572 1.078 RESID 101 (L): H 6.518 6.518 7.433 -0.915 RESID 102 (G): N 104.410 104.410 106.280 -1.870 RESID 102 (G): C 176.056 176.056 175.790 0.266 RESID 102 (G): CA 47.750 47.750 47.149 0.601 RESID 102 (G): H 7.712 7.712 7.945 -0.233 RESID 103 (M): N 120.550 120.550 122.377 -1.827 RESID 103 (M): HA 4.256 4.256 4.308 -0.052 RESID 103 (M): C 179.650 179.650 178.174 1.476 RESID 103 (M): CA 59.450 59.450 58.925 0.525 RESID 103 (M): CB 32.300 32.300 32.601 -0.301 RESID 103 (M): H 8.485 8.485 8.046 0.439 RESID 104 (L): N 123.480 123.480 119.051 4.429 RESID 104 (L): HA 4.061 4.061 4.393 -0.332 RESID 104 (L): C 177.750 177.750 178.752 -1.002 RESID 104 (L): CA 58.100 58.100 57.739 0.361 RESID 104 (L): CB 41.450 41.450 41.090 0.360 RESID 104 (L): H 8.392 8.392 7.770 0.622 RESID 105 (H): N 119.570 119.570 120.433 -0.863 RESID 105 (H): HA 3.852 3.852 4.165 -0.313 RESID 105 (H): C 177.550 177.550 177.375 0.175 RESID 105 (H): CA 61.000 61.000 60.956 0.044 RESID 105 (H): CB 28.820 28.820 30.111 -1.291 RESID 105 (H): H 8.247 8.247 8.110 0.137 RESID 106 (D): N 119.780 119.780 120.066 -0.286 RESID 106 (D): HA 4.333 4.333 4.367 -0.034 RESID 106 (D): C 179.410 179.410 178.109 1.301 RESID 106 (D): CA 57.800 57.800 57.354 0.446 RESID 106 (D): CB 40.600 40.600 41.100 -0.500 RESID 107 (K): N 121.660 121.660 119.460 2.200 RESID 107 (K): HA 4.100 4.100 4.046 0.054 RESID 107 (K): C 178.316 178.316 179.002 -0.686 RESID 107 (K): CA 58.750 58.750 59.060 -0.310 RESID 107 (K): CB 31.850 31.850 32.575 -0.725 RESID 108 (L): N 116.050 116.050 117.686 -1.636 RESID 108 (L): HA 4.010 4.010 4.396 -0.386 RESID 108 (L): C 179.050 179.050 178.894 0.156 RESID 108 (L): CA 56.240 56.240 56.351 -0.111 RESID 108 (L): CB 41.800 41.800 42.226 -0.426 RESID 108 (L): H 8.072 8.072 8.105 -0.033 RESID 109 (S): N 116.280 116.280 115.068 1.212 RESID 109 (S): HA 4.300 4.300 4.337 -0.037 RESID 109 (S): C 175.848 175.848 175.413 0.435 RESID 109 (S): CA 62.410 62.410 61.848 0.562 RESID 109 (S): CB 62.850 62.850 63.038 -0.188 RESID 109 (S): H 8.366 8.366 8.218 0.148 RESID 110 (T): N 110.416 110.416 109.555 0.861 RESID 110 (T): HA 4.614 4.614 4.418 0.196 RESID 110 (T): C 175.675 175.675 175.617 0.058 RESID 110 (T): CA 62.030 62.030 62.994 -0.964 RESID 110 (T): CB 68.810 68.810 68.981 -0.171 RESID 110 (T): H 7.185 7.185 7.689 -0.504 RESID 111 (K): N 120.090 120.090 121.143 -1.053 RESID 111 (K): HA 4.513 4.513 4.456 0.057 RESID 111 (K): C 176.814 176.814 176.529 0.285 RESID 111 (K): CA 55.730 55.730 55.577 0.153 RESID 111 (K): CB 30.930 30.930 32.521 -1.591 RESID 112 (G): N 107.540 107.540 107.931 -0.391 RESID 112 (G): C 176.223 176.223 174.249 1.974 RESID 112 (G): CA 46.926 46.926 45.388 1.538 RESID 112 (G): H 8.315 8.315 7.645 0.670 RESID 113 (V): N 113.536 113.536 114.882 -1.346 RESID 113 (V): HA 4.494 4.494 4.310 0.184 RESID 113 (V): C 174.560 174.560 174.730 -0.170 RESID 113 (V): CA 59.550 59.550 60.896 -1.346 RESID 113 (V): CB 32.800 32.800 32.321 0.479 RESID 113 (V): H 6.835 6.835 7.007 -0.172 RESID 114 (K): N 122.920 122.920 121.679 1.241 RESID 114 (K): HA 4.494 4.494 4.418 0.076 RESID 114 (K): C 174.925 174.925 174.674 0.251 RESID 114 (K): CA 54.280 54.280 54.218 0.062 RESID 114 (K): CB 33.630 33.630 34.724 -1.094 RESID 115 (F): N 123.140 123.140 123.616 -0.476 RESID 115 (F): HA 5.700 5.700 5.537 0.163 RESID 115 (F): C 177.580 177.580 176.013 1.567 RESID 115 (F): CA 58.677 58.677 56.532 2.145 RESID 115 (F): CB 41.120 41.120 40.474 0.646 RESID 115 (F): H 8.506 8.506 8.427 0.079 RESID 116 (V): N 115.737 115.737 116.672 -0.935 RESID 116 (V): HA 4.478 4.478 4.584 -0.106 RESID 116 (V): C 175.300 175.300 175.722 -0.422 RESID 116 (V): CA 58.877 58.877 60.084 -1.207 RESID 116 (V): CB 34.120 34.120 35.022 -0.902 RESID 116 (V): H 8.860 8.860 8.995 -0.135 RESID 117 (G): N 108.137 108.137 110.621 -2.484 RESID 117 (G): C 176.110 176.110 175.038 1.072 RESID 117 (G): CA 47.500 47.500 45.750 1.750 RESID 117 (G): H 9.838 9.838 9.556 0.282 RESID 118 (Y): N 120.380 120.380 120.223 0.157 RESID 118 (Y): HA 4.970 4.970 4.758 0.212 RESID 118 (Y): C 177.630 177.630 175.761 1.869 RESID 118 (Y): CA 55.800 55.800 57.787 -1.987 RESID 118 (Y): CB 35.970 35.970 38.941 -2.971 RESID 118 (Y): H 8.652 8.652 8.054 0.598 RESID 119 (W): N 126.040 126.040 122.858 3.182 RESID 119 (W): HA 6.021 6.021 5.167 0.854 RESID 119 (W): C 173.000 173.000 173.793 -0.793 RESID 119 (W): CA 53.820 53.820 53.889 -0.069 RESID 119 (W): CB 36.050 36.050 33.534 2.516 RESID 119 (W): H 8.070 8.070 8.716 -0.646 RESID 120 (P): HA 4.784 4.784 4.363 0.421 RESID 120 (P): C 176.870 176.870 176.697 0.173 RESID 120 (P): CA 63.780 63.780 63.300 0.480 RESID 120 (P): CB 31.990 31.990 31.826 0.164 RESID 121 (T): N 109.310 109.310 113.023 -3.713 RESID 121 (T): HA 4.073 4.073 3.943 0.130 RESID 121 (T): C 176.324 176.324 175.451 0.873 RESID 121 (T): CA 61.250 61.250 63.464 -2.214 RESID 121 (T): CB 69.730 69.730 69.030 0.700 RESID 121 (T): H 7.370 7.370 8.283 -0.913 RESID 122 (E): N 123.937 123.937 121.671 2.266 RESID 122 (E): HA 4.224 4.224 4.082 0.142 RESID 122 (E): C 177.737 177.737 177.549 0.188 RESID 122 (E): CA 58.200 58.200 57.641 0.559 RESID 122 (E): CB 29.800 29.800 29.459 0.341 RESID 123 (G): N 114.563 114.563 111.819 2.744 RESID 123 (G): C 173.783 173.783 174.243 -0.460 RESID 123 (G): CA 45.380 45.380 45.219 0.161 RESID 123 (G): H 9.144 9.144 8.757 0.387 RESID 124 (Y): N 118.800 118.800 120.720 -1.920 RESID 124 (Y): HA 5.218 5.218 4.783 0.435 RESID 124 (Y): C 175.673 175.673 176.113 -0.440 RESID 124 (Y): CA 56.950 56.950 58.487 -1.537 RESID 124 (Y): CB 41.100 41.100 40.346 0.754 RESID 124 (Y): H 7.895 7.895 8.077 -0.182 RESID 125 (E): N 124.790 124.790 124.257 0.533 RESID 125 (E): HA 4.685 4.685 4.690 -0.005 RESID 125 (E): C 172.877 172.877 175.036 -2.159 RESID 125 (E): CA 55.700 55.700 55.629 0.071 RESID 125 (E): CB 31.340 31.340 31.231 0.109 RESID 126 (F): N 118.670 118.670 119.281 -0.611 RESID 126 (F): HA 4.841 4.841 4.929 -0.088 RESID 126 (F): C 173.800 173.800 173.843 -0.043 RESID 126 (F): CA 56.950 56.950 56.756 0.194 RESID 126 (F): CB 40.300 40.300 40.716 -0.416 RESID 126 (F): H 7.645 7.645 7.910 -0.265 RESID 127 (T): N 107.038 107.038 114.313 -7.275 RESID 127 (T): HA 4.370 4.370 4.207 0.163 RESID 127 (T): C 175.100 175.100 174.372 0.728 RESID 127 (T): CA 61.080 61.080 61.438 -0.358 RESID 127 (T): CB 70.500 70.500 69.090 1.410 RESID 127 (T): H 7.306 7.306 8.645 -1.339 RESID 128 (S): N 118.150 118.150 118.967 -0.817 RESID 128 (S): HA 4.650 4.650 4.841 -0.191 RESID 128 (S): C 175.760 175.760 174.204 1.556 RESID 128 (S): CA 55.813 55.813 57.396 -1.583 RESID 128 (S): CB 65.300 65.300 63.691 1.609 RESID 128 (S): H 7.354 7.354 8.062 -0.708 RESID 129 (P): HA 4.764 4.764 4.520 0.244 RESID 129 (P): C 178.860 178.860 178.348 0.512 RESID 129 (P): CA 62.728 62.728 64.625 -1.897 RESID 129 (P): CB 32.400 32.400 32.400 0.000 RESID 130 (K): N 122.158 122.158 119.394 2.764 RESID 130 (K): HA 4.210 4.210 4.159 0.051 RESID 130 (K): C 176.890 176.890 175.664 1.226 RESID 130 (K): CA 61.375 61.375 60.548 0.827 RESID 130 (K): CB 30.350 30.350 31.180 -0.830 RESID 131 (P): HA 4.533 4.533 4.418 0.115 RESID 131 (P): C 173.810 173.810 175.600 -1.790 RESID 131 (P): CA 64.510 64.510 63.169 1.341 RESID 131 (P): CB 31.745 31.745 31.342 0.403 RESID 132 (V): N 114.480 114.480 113.757 0.723 RESID 132 (V): HA 5.158 5.158 5.172 -0.014 RESID 132 (V): C 175.137 175.137 174.316 0.821 RESID 132 (V): CA 59.800 59.800 59.140 0.660 RESID 132 (V): CB 34.780 34.780 35.615 -0.835 RESID 132 (V): H 6.716 6.716 7.678 -0.962 RESID 133 (I): N 120.670 120.670 112.466 8.204 RESID 133 (I): HA 4.392 4.392 4.606 -0.214 RESID 133 (I): C 175.485 175.485 175.065 0.420 RESID 133 (I): CA 60.000 60.000 59.364 0.636 RESID 133 (I): CB 42.020 42.020 41.101 0.919 RESID 133 (I): H 8.740 8.740 8.326 0.414 RESID 134 (A): N 122.454 122.454 124.640 -2.186 RESID 134 (A): HA 3.953 3.953 3.958 -0.005 RESID 134 (A): C 178.387 178.387 176.765 1.622 RESID 134 (A): CA 53.050 53.050 53.433 -0.383 RESID 134 (A): CB 16.982 16.982 16.936 0.047 RESID 134 (A): H 8.490 8.490 8.595 -0.105 RESID 135 (D): N 117.310 117.310 116.402 0.908 RESID 135 (D): HA 4.244 4.244 4.343 -0.099 RESID 135 (D): C 176.390 176.390 176.890 -0.500 RESID 135 (D): CA 55.120 55.120 54.341 0.779 RESID 135 (D): CB 39.865 39.865 40.269 -0.404 RESID 136 (G): N 104.336 104.336 104.391 -0.055 RESID 136 (G): C 174.940 174.940 174.891 0.049 RESID 136 (G): CA 45.150 45.150 45.172 -0.022 RESID 136 (G): H 7.592 7.592 7.900 -0.308 RESID 137 (Q): N 118.675 118.675 120.654 -1.979 RESID 137 (Q): HA 4.062 4.062 4.318 -0.256 RESID 137 (Q): C 176.420 176.420 174.695 1.725 RESID 137 (Q): CA 57.760 57.760 57.305 0.455 RESID 137 (Q): CB 30.400 30.400 30.340 0.060 RESID 137 (Q): H 7.843 7.843 8.049 -0.206 RESID 138 (L): N 118.160 118.160 118.529 -0.369 RESID 138 (L): HA 4.961 4.961 4.569 0.392 RESID 138 (L): C 175.700 175.700 174.356 1.344 RESID 138 (L): CA 53.705 53.705 54.400 -0.695 RESID 138 (L): CB 46.480 46.480 45.903 0.577 RESID 138 (L): H 7.356 7.356 7.296 0.060 RESID 139 (F): N 119.060 119.060 122.008 -2.948 RESID 139 (F): HA 5.344 5.344 4.915 0.429 RESID 139 (F): C 178.850 178.850 177.342 1.508 RESID 139 (F): CA 56.670 56.670 57.248 -0.578 RESID 139 (F): CB 43.652 43.652 39.789 3.863 RESID 139 (F): H 10.026 10.026 9.208 0.818 RESID 140 (V): N 109.905 109.905 118.329 -8.424 RESID 140 (V): HA 3.500 3.500 2.787 0.713 RESID 140 (V): C 172.860 172.860 174.600 -1.740 RESID 140 (V): CA 61.812 61.812 61.964 -0.152 RESID 140 (V): CB 30.250 30.250 30.449 -0.199 RESID 140 (V): H 7.550 7.550 8.364 -0.814 RESID 141 (G): N 106.600 106.600 106.293 0.307 RESID 141 (G): C 171.350 171.350 172.764 -1.414 RESID 141 (G): CA 45.460 45.460 44.177 1.283 RESID 141 (G): H 7.052 7.052 7.151 -0.099 RESID 142 (L): N 117.820 117.820 119.927 -2.107 RESID 142 (L): HA 4.962 4.962 3.805 1.157 RESID 142 (L): CA 55.600 55.600 54.586 1.014 RESID 142 (L): CB 37.930 37.930 42.358 -4.428 RESID 142 (L): H 7.643 7.643 8.336 -0.693 RESID 143 (A): HA 4.220 4.220 3.873 0.347 RESID 143 (A): C 175.505 175.505 175.786 -0.281 RESID 143 (A): CA 49.600 49.600 50.609 -1.009 RESID 143 (A): CB 23.330 23.330 18.759 4.571 RESID 144 (L): N 124.960 124.960 121.924 3.036 RESID 144 (L): HA 4.780 4.780 4.593 0.187 RESID 144 (L): C 174.700 174.700 175.776 -1.076 RESID 144 (L): CA 52.790 52.790 53.581 -0.791 RESID 144 (L): CB 45.300 45.300 45.029 0.271 RESID 144 (L): H 8.583 8.583 7.800 0.783 RESID 145 (D): N 119.100 119.100 120.781 -1.681 RESID 145 (D): HA 5.422 5.422 5.353 0.069 RESID 145 (D): C 176.180 176.180 175.973 0.207 RESID 145 (D): CA 53.600 53.600 53.072 0.528 RESID 145 (D): CB 43.180 43.180 44.241 -1.061 RESID 147 (T): HA 4.093 4.093 4.438 -0.345 RESID 147 (T): C 175.858 175.858 176.145 -0.287 RESID 147 (T): CA 66.400 66.400 63.725 2.675 RESID 147 (T): CB 69.400 69.400 70.566 -1.166 RESID 147 (T): H 8.745 8.745 8.640 0.105 RESID 148 (N): N 115.408 115.408 119.048 -3.640 RESID 148 (N): HA 5.010 5.010 4.687 0.323 RESID 148 (N): C 175.750 175.750 174.761 0.989 RESID 148 (N): CA 53.400 53.400 55.075 -1.675 RESID 148 (N): CB 41.900 41.900 39.380 2.520 RESID 148 (N): H 8.975 8.975 8.898 0.077 RESID 149 (Q): N 117.900 117.900 116.374 1.526 RESID 149 (Q): HA 4.936 4.936 4.567 0.369 RESID 149 (Q): C 178.280 178.280 174.928 3.352 RESID 149 (Q): CA 53.730 53.730 55.075 -1.345 RESID 149 (Q): CB 29.790 29.790 32.337 -2.547 RESID 149 (Q): H 7.430 7.430 7.659 -0.229 RESID 150 (Y): N 121.060 121.060 121.902 -0.842 RESID 150 (Y): HA 4.671 4.671 4.596 0.075 RESID 150 (Y): C 178.680 178.680 176.071 2.609 RESID 150 (Y): CA 57.930 57.930 59.785 -1.855 RESID 150 (Y): CB 38.860 38.860 39.950 -1.091 RESID 150 (Y): H 8.115 8.115 8.638 -0.523 RESID 151 (D): N 121.175 121.175 120.552 0.623 RESID 151 (D): CA 57.000 57.000 56.609 0.391 RESID 151 (D): CB 42.000 42.000 40.737 1.263 RESID 152 (L): HA 4.590 4.590 4.175 0.415 RESID 152 (L): C 178.300 178.300 177.630 0.670 RESID 152 (L): CA 54.788 54.788 56.426 -1.638 RESID 152 (L): CB 42.200 42.200 41.844 0.356 RESID 153 (S): N 116.170 116.170 115.753 0.417 RESID 153 (S): HA 3.911 3.911 4.036 -0.125 RESID 153 (S): CA 63.400 63.400 61.707 1.693 RESID 153 (S): CB 63.200 63.200 62.914 0.286 RESID 153 (S): H 7.378 7.378 7.860 -0.482 RESID 154 (D): N 121.640 121.640 121.438 0.202 RESID 154 (D): HA 4.240 4.240 4.289 -0.049 RESID 154 (D): CA 59.300 59.300 57.345 1.955 RESID 154 (D): CB 40.000 40.000 40.911 -0.911 RESID 155 (E): HA 4.170 4.170 3.949 0.221 RESID 155 (E): C 179.420 179.420 178.993 0.427 RESID 155 (E): CA 59.200 59.200 59.256 -0.056 RESID 155 (E): CB 29.480 29.480 29.709 -0.230 RESID 156 (R): N 121.230 121.230 119.000 2.230 RESID 156 (R): HA 4.276 4.276 4.156 0.120 RESID 156 (R): C 177.350 177.350 179.203 -1.853 RESID 156 (R): CA 59.950 59.950 58.821 1.129 RESID 156 (R): CB 31.100 31.100 29.775 1.325 RESID 157 (I): N 118.190 118.190 120.359 -2.169 RESID 157 (I): HA 3.430 3.430 3.518 -0.088 RESID 157 (I): C 178.480 178.480 178.048 0.432 RESID 157 (I): CA 66.560 66.560 65.485 1.075 RESID 157 (I): CB 38.480 38.480 37.610 0.870 RESID 157 (I): H 8.705 8.705 8.119 0.586 RESID 158 (Q): N 119.975 119.975 120.595 -0.620 RESID 158 (Q): HA 3.956 3.956 3.889 0.067 RESID 158 (Q): C 178.730 178.730 178.347 0.383 RESID 158 (Q): CA 60.700 60.700 59.585 1.115 RESID 158 (Q): CB 28.482 28.482 28.395 0.087 RESID 158 (Q): H 8.262 8.262 8.623 -0.361 RESID 159 (S): N 115.466 115.466 115.056 0.410 RESID 159 (S): HA 4.446 4.446 4.282 0.164 RESID 159 (S): C 177.320 177.320 176.927 0.393 RESID 159 (S): CA 63.500 63.500 61.081 2.418 RESID 159 (S): CB 63.818 63.818 63.115 0.703 RESID 159 (S): H 8.440 8.440 8.064 0.376 RESID 160 (W): N 126.784 126.784 125.010 1.774 RESID 160 (W): HA 4.454 4.454 4.561 -0.107 RESID 160 (W): C 177.934 177.934 177.587 0.347 RESID 160 (W): CA 62.745 62.745 62.094 0.651 RESID 160 (W): CB 29.350 29.350 29.072 0.278 RESID 160 (W): H 9.243 9.243 7.734 1.509 RESID 161 (C): N 116.395 116.395 118.446 -2.051 RESID 161 (C): HA 3.886 3.886 3.573 0.313 RESID 161 (C): C 176.245 176.245 177.036 -0.791 RESID 161 (C): CA 65.300 65.300 64.498 0.802 RESID 161 (C): CB 27.723 27.723 27.035 0.688 RESID 161 (C): H 8.845 8.845 8.816 0.029 RESID 162 (E): N 118.030 118.030 119.567 -1.537 RESID 162 (E): HA 3.920 3.920 3.849 0.071 RESID 162 (E): C 178.700 178.700 178.670 0.030 RESID 162 (E): CA 59.800 59.800 59.529 0.271 RESID 162 (E): CB 29.500 29.500 29.271 0.229 RESID 163 (Q): N 120.650 120.650 119.665 0.985 RESID 163 (Q): HA 4.173 4.173 4.076 0.097 RESID 163 (Q): C 179.700 179.700 178.581 1.119 RESID 163 (Q): CA 59.688 59.688 59.036 0.652 RESID 163 (Q): CB 28.900 28.900 28.860 0.040 RESID 163 (Q): H 8.148 8.148 7.938 0.210 RESID 164 (I): N 114.836 114.836 116.438 -1.602 RESID 164 (I): HA 4.060 4.060 3.711 0.349 RESID 164 (I): C 178.676 178.676 177.544 1.132 RESID 164 (I): CA 66.160 66.160 64.467 1.693 RESID 164 (I): CB 37.630 37.630 37.327 0.303 RESID 164 (I): H 8.958 8.958 8.348 0.610 RESID 165 (L): N 123.700 123.700 120.229 3.471 RESID 165 (L): HA 4.100 4.100 4.104 -0.004 RESID 165 (L): C 180.548 180.548 178.318 2.230 RESID 165 (L): CA 58.150 58.150 57.767 0.383 RESID 165 (L): CB 41.130 41.130 41.376 -0.246 RESID 165 (L): H 7.830 7.830 7.508 0.322 RESID 166 (N): N 120.160 120.160 118.699 1.461 RESID 166 (N): HA 4.570 4.570 4.325 0.245 RESID 166 (N): C 175.690 175.690 177.015 -1.325 RESID 166 (N): CA 55.946 55.946 56.616 -0.670 RESID 166 (N): CB 38.480 38.480 38.591 -0.111 RESID 166 (N): H 7.706 7.706 8.079 -0.373 RESID 167 (E): N 121.286 121.286 120.569 0.717 RESID 167 (E): HA 4.104 4.104 4.051 0.053 RESID 167 (E): C 180.520 180.520 179.201 1.319 RESID 167 (E): CA 59.920 59.920 59.249 0.671 RESID 167 (E): CB 30.925 30.925 29.730 1.195 RESID 168 (M): N 118.622 118.622 115.141 3.481 RESID 168 (M): HA 3.996 3.996 4.490 -0.494 RESID 168 (M): C 176.856 176.856 177.315 -0.459 RESID 168 (M): CA 59.500 59.500 58.255 1.245 RESID 168 (M): CB 33.700 33.700 32.821 0.879 RESID 168 (M): H 8.723 8.723 8.284 0.439 RESID 169 (A): N 121.760 121.760 122.389 -0.629 RESID 169 (A): HA 4.156 4.156 4.241 -0.085 RESID 169 (A): C 179.790 179.790 180.480 -0.690 RESID 169 (A): CA 54.800 54.800 54.016 0.784 RESID 169 (A): CB 18.220 18.220 18.966 -0.746 RESID 169 (A): H 7.494 7.494 7.580 -0.086 RESID 170 (E): N 116.970 116.970 119.270 -2.300 RESID 170 (E): HA 4.091 4.091 4.055 0.036 RESID 170 (E): C 177.745 177.745 179.063 -1.318 RESID 170 (E): CA 58.000 58.000 59.171 -1.171 RESID 170 (E): CB 29.730 29.730 29.174 0.556 RESID 171 (H): N 118.150 118.150 118.703 -0.553 RESID 171 (H): HA 4.470 4.470 4.424 0.046 RESID 171 (H): C 175.848 175.848 176.566 -0.718 RESID 171 (H): CA 57.600 57.600 58.069 -0.469 RESID 171 (H): CB 30.800 30.800 29.844 0.956 RESID 171 (H): H 7.717 7.717 7.823 -0.106 RESID 172 (Y): N 119.483 119.483 118.903 0.580 RESID 172 (Y): HA 4.591 4.591 4.253 0.338 RESID 172 (Y): C 174.590 174.590 175.578 -0.988 RESID 172 (Y): CA 57.813 57.813 58.832 -1.019 RESID 172 (Y): CB 38.900 38.900 38.733 0.167 RESID 172 (Y): H 7.778 7.778 7.746 0.032 N HA C CA CB H RESID 3 (M): -0.188 0.452 -1.184 0.338 -1.387 -0.022 RESID 4 (G): 5.964 ----- -1.603 -0.380 ----- -0.034 RESID 5 (L): 6.507 0.978 0.983 -0.500 0.869 0.821 RESID 6 (F): 0.860 0.060 0.962 0.524 -0.918 -0.143 RESID 7 (Y): 1.387 0.220 -2.183 -0.966 -0.198 0.329 RESID 8 (G): -0.860 ----- -0.913 -1.600 ----- -1.800 RESID 9 (S): -0.385 ----- 0.444 -0.078 ----- 1.342 RESID 17 (A): ----- -0.236 -1.485 0.005 0.101 0.623 RESID 18 (A): -1.176 -0.208 -0.317 -0.217 -0.108 -1.157 RESID 19 (E): -1.536 -0.456 -0.682 0.456 0.428 ----- RESID 20 (K): -0.550 0.326 -3.643 -2.196 0.676 ----- RESID 21 (I): ----- -0.240 -0.307 0.173 0.030 -0.273 RESID 22 (R): 0.809 -0.452 -0.959 1.003 -0.059 ----- RESID 23 (D): -0.937 -0.068 -0.085 0.287 -0.498 ----- RESID 24 (I): 1.724 -0.062 0.346 0.154 0.344 0.286 RESID 25 (I): 3.378 -0.155 0.069 2.532 -0.949 0.398 RESID 26 (G): 4.423 ----- 1.185 -0.095 ----- 0.252 RESID 27 (P): ----- -0.037 0.230 0.602 -0.117 ----- RESID 28 (E): -0.156 0.048 -0.018 -0.032 -0.544 ----- RESID 29 (L): 7.061 -0.303 0.737 1.112 0.480 0.390 RESID 30 (V): -0.978 -0.291 -1.067 0.726 -0.673 0.135 RESID 31 (T): 3.377 -0.336 -0.587 0.901 -0.753 -0.880 RESID 32 (L): 0.753 0.252 0.006 -0.403 0.988 -0.091 RESID 33 (H): -3.263 -0.289 -2.238 0.989 0.918 0.139 RESID 34 (N): 2.916 -0.109 2.368 -1.368 0.397 0.216 RESID 35 (L): 3.342 0.116 -0.870 0.023 1.029 0.182 RESID 36 (K): 2.324 -0.163 -0.528 1.283 0.309 ----- RESID 37 (D): -1.210 0.047 -0.787 -0.199 1.715 ----- RESID 38 (D): 2.779 -0.105 -0.078 -0.134 -2.049 ----- RESID 39 (S): -1.655 -0.170 0.716 -2.098 1.469 -0.332 RESID 40 (P): ----- -0.472 -1.311 -1.028 -0.415 ----- RESID 41 (K): 2.983 -0.270 1.135 0.219 0.923 ----- RESID 42 (L): -2.499 0.182 0.310 -0.064 1.155 0.091 RESID 43 (M): 3.036 -0.361 0.785 1.792 0.564 0.218 RESID 44 (E): -5.425 -0.290 -1.210 0.956 0.109 ----- RESID 45 (Q): -2.608 0.238 -1.508 -1.546 -0.354 0.291 RESID 46 (Y): -0.452 0.266 -0.889 0.630 3.575 -0.139 RESID 47 (D): -1.493 0.045 -0.074 0.185 1.220 ----- RESID 48 (V): 1.745 0.069 -0.050 -0.993 1.883 -0.045 RESID 49 (L): 0.564 0.456 -0.181 -1.867 -0.294 0.525 RESID 50 (I): -3.398 1.118 0.901 -1.576 0.553 -0.112 RESID 51 (L): -0.692 1.531 -1.004 -0.345 -0.825 0.559 RESID 52 (G): -2.265 ----- 3.027 0.663 ----- 0.508 RESID 53 (I): 4.082 -0.321 1.415 -1.839 0.709 1.363 RESID 54 (P): ----- -0.143 -1.652 -0.012 0.114 ----- RESID 55 (T): -3.553 0.042 -0.755 0.256 0.870 -0.955 RESID 56 (W): 4.658 ----- ----- -0.994 ----- 0.885 RESID 58 (F): ----- -0.143 2.588 -2.400 -0.136 ----- RESID 59 (G): -3.548 ----- ----- 1.423 ----- 0.501 RESID 60 (E): ----- ----- 0.907 ----- ----- ----- RESID 61 (I): 3.580 1.108 ----- -0.086 1.368 0.442 RESID 62 (Q): ----- ----- ----- ----- -0.919 ----- RESID 63 (E): ----- 0.033 -0.850 0.328 0.033 ----- RESID 64 (D): 1.899 0.094 1.800 1.367 0.610 ----- RESID 65 (W): -1.552 -0.272 1.230 -0.497 -0.871 -0.548 RESID 66 (E): -0.146 -0.385 -0.036 0.287 -0.550 ----- RESID 67 (A): -2.569 0.033 0.613 -0.214 -0.075 -0.710 RESID 68 (V): -2.877 0.190 -0.770 -2.107 0.064 -0.161 RESID 69 (W): 2.151 0.241 1.919 -1.014 2.259 -0.558 RESID 70 (D): -1.696 0.424 0.451 -0.397 -1.143 ----- RESID 71 (Q): 2.892 0.010 0.675 0.264 -0.505 0.067 RESID 72 (L): -1.475 -0.114 0.769 0.703 0.138 0.013 RESID 73 (D): -1.596 -0.221 0.570 1.260 -1.451 ----- RESID 74 (D): -2.921 0.256 -0.830 -1.426 0.544 ----- RESID 75 (L): -1.942 0.132 0.153 -0.749 1.611 -0.386 RESID 76 (N): 2.004 0.240 0.657 -1.904 -1.206 0.994 RESID 77 (L): -0.322 -0.230 -1.082 -2.025 -0.462 0.367 RESID 78 (E): -0.747 -0.416 0.635 0.679 -0.001 ----- RESID 79 (G): -0.585 ----- 0.778 -0.023 ----- -0.447 RESID 80 (K): -0.002 -0.033 -0.736 0.649 -0.501 ----- RESID 81 (I): 0.122 0.320 -0.624 -1.645 0.418 -0.882 RESID 82 (V): 1.692 0.105 -1.771 -0.074 -0.161 -0.315 RESID 83 (A): 1.024 -0.358 -0.455 0.485 1.376 0.207 RESID 84 (L): 2.293 0.250 -0.048 -0.599 -0.756 1.738 RESID 85 (Y): -3.595 -0.302 -0.967 0.493 1.993 0.552 RESID 86 (G): 1.634 ----- -0.540 -0.256 ----- 0.518 RESID 87 (L): 0.724 0.200 2.923 0.544 0.200 -1.448 RESID 88 (G): -0.173 ----- -0.199 0.044 ----- 0.332 RESID 89 (D): 1.804 -0.278 0.097 -0.801 -0.772 ----- RESID 90 (Q): -1.692 -0.333 -3.191 0.472 0.137 -0.503 RESID 91 (L): -1.152 0.242 0.974 0.280 -0.241 -1.597 RESID 92 (G): 3.764 ----- 0.034 -0.654 ----- 1.617 RESID 93 (Y): -1.123 0.610 0.646 -1.730 -1.992 -0.413 RESID 94 (G): 4.328 ----- 1.948 3.041 ----- -0.689 RESID 95 (E): 1.715 -0.208 -1.430 -0.355 -2.127 ----- RESID 96 (W): 1.868 0.169 1.021 2.416 1.531 -0.290 RESID 97 (F): 0.298 0.209 ----- -0.137 0.965 -0.932 RESID 98 (L): ----- -0.010 0.031 0.831 -0.200 0.202 RESID 99 (D): 3.013 -0.324 1.838 1.783 -0.751 ----- RESID 100 (A): -2.090 -0.096 -0.625 0.576 1.693 0.828 RESID 101 (L): -1.375 -0.248 0.361 0.726 1.078 -0.915 RESID 102 (G): -1.870 ----- 0.266 0.601 ----- -0.233 RESID 103 (M): -1.827 -0.052 1.476 0.525 -0.301 0.439 RESID 104 (L): 4.429 -0.332 -1.002 0.361 0.360 0.622 RESID 105 (H): -0.863 -0.313 0.175 0.044 -1.291 0.137 RESID 106 (D): -0.286 -0.034 1.301 0.446 -0.500 ----- RESID 107 (K): 2.200 0.054 -0.686 -0.310 -0.725 ----- RESID 108 (L): -1.636 -0.386 0.156 -0.111 -0.426 -0.033 RESID 109 (S): 1.212 -0.037 0.435 0.562 -0.188 0.148 RESID 110 (T): 0.861 0.196 0.058 -0.964 -0.171 -0.504 RESID 111 (K): -1.053 0.057 0.285 0.153 -1.591 ----- RESID 112 (G): -0.391 ----- 1.974 1.538 ----- 0.670 RESID 113 (V): -1.346 0.184 -0.170 -1.346 0.479 -0.172 RESID 114 (K): 1.241 0.076 0.251 0.062 -1.094 ----- RESID 115 (F): -0.476 0.163 1.567 2.145 0.646 0.079 RESID 116 (V): -0.935 -0.106 -0.422 -1.207 -0.902 -0.135 RESID 117 (G): -2.484 ----- 1.072 1.750 ----- 0.282 RESID 118 (Y): 0.157 0.212 1.869 -1.987 -2.971 0.598 RESID 119 (W): 3.182 0.854 -0.793 -0.069 2.516 -0.646 RESID 120 (P): ----- 0.421 0.173 0.480 0.164 ----- RESID 121 (T): -3.713 0.130 0.873 -2.214 0.700 -0.913 RESID 122 (E): 2.266 0.142 0.188 0.559 0.341 ----- RESID 123 (G): 2.744 ----- -0.460 0.161 ----- 0.387 RESID 124 (Y): -1.920 0.435 -0.440 -1.537 0.754 -0.182 RESID 125 (E): 0.533 -0.005 -2.159 0.071 0.109 ----- RESID 126 (F): -0.611 -0.088 -0.043 0.194 -0.416 -0.265 RESID 127 (T): -7.275 0.163 0.728 -0.358 1.410 -1.339 RESID 128 (S): -0.817 -0.191 1.556 -1.583 1.609 -0.708 RESID 129 (P): ----- 0.244 0.512 -1.897 0.000 ----- RESID 130 (K): 2.764 0.051 1.226 0.827 -0.830 ----- RESID 131 (P): ----- 0.115 -1.790 1.341 0.403 ----- RESID 132 (V): 0.723 -0.014 0.821 0.660 -0.835 -0.962 RESID 133 (I): 8.204 -0.214 0.420 0.636 0.919 0.414 RESID 134 (A): -2.186 -0.005 1.622 -0.383 0.047 -0.105 RESID 135 (D): 0.908 -0.099 -0.500 0.779 -0.404 ----- RESID 136 (G): -0.055 ----- 0.049 -0.022 ----- -0.308 RESID 137 (Q): -1.979 -0.256 1.725 0.455 0.060 -0.206 RESID 138 (L): -0.369 0.392 1.344 -0.695 0.577 0.060 RESID 139 (F): -2.948 0.429 1.508 -0.578 3.863 0.818 RESID 140 (V): -8.424 0.713 -1.740 -0.152 -0.199 -0.814 RESID 141 (G): 0.307 ----- -1.414 1.283 ----- -0.099 RESID 142 (L): -2.107 1.157 ----- 1.014 -4.428 -0.693 RESID 143 (A): ----- 0.347 -0.281 -1.009 4.571 ----- RESID 144 (L): 3.036 0.187 -1.076 -0.791 0.271 0.783 RESID 145 (D): -1.681 0.069 0.207 0.528 -1.061 ----- RESID 147 (T): ----- -0.345 -0.287 2.675 -1.166 0.105 RESID 148 (N): -3.640 0.323 0.989 -1.675 2.520 0.077 RESID 149 (Q): 1.526 0.369 3.352 -1.345 -2.547 -0.229 RESID 150 (Y): -0.842 0.075 2.609 -1.855 -1.091 -0.523 RESID 151 (D): 0.623 ----- ----- 0.391 1.263 ----- RESID 152 (L): ----- 0.415 0.670 -1.638 0.356 ----- RESID 153 (S): 0.417 -0.125 ----- 1.693 0.286 -0.482 RESID 154 (D): 0.202 -0.049 ----- 1.955 -0.911 ----- RESID 155 (E): ----- 0.221 0.427 -0.056 -0.230 ----- RESID 156 (R): 2.230 0.120 -1.853 1.129 1.325 ----- RESID 157 (I): -2.169 -0.088 0.432 1.075 0.870 0.586 RESID 158 (Q): -0.620 0.067 0.383 1.115 0.087 -0.361 RESID 159 (S): 0.410 0.164 0.393 2.418 0.703 0.376 RESID 160 (W): 1.774 -0.107 0.347 0.651 0.278 1.509 RESID 161 (C): -2.051 0.313 -0.791 0.802 0.688 0.029 RESID 162 (E): -1.537 0.071 0.030 0.271 0.229 ----- RESID 163 (Q): 0.985 0.097 1.119 0.652 0.040 0.210 RESID 164 (I): -1.602 0.349 1.132 1.693 0.303 0.610 RESID 165 (L): 3.471 -0.004 2.230 0.383 -0.246 0.322 RESID 166 (N): 1.461 0.245 -1.325 -0.670 -0.111 -0.373 RESID 167 (E): 0.717 0.053 1.319 0.671 1.195 ----- RESID 168 (M): 3.481 -0.494 -0.459 1.245 0.879 0.439 RESID 169 (A): -0.629 -0.085 -0.690 0.784 -0.746 -0.086 RESID 170 (E): -2.300 0.036 -1.318 -1.171 0.556 ----- RESID 171 (H): -0.553 0.046 -0.718 -0.469 0.956 -0.106 RESID 172 (Y): 0.580 0.338 -0.988 -1.019 0.167 0.032 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 145 Average Difference: -0.183 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 173 Average Difference: -0.062 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 153 Average Difference: -0.102 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 160 Average Difference: -0.030 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 143 Average Difference: -0.129 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 113 Average Difference: -0.012 +/- 0.646 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 121.119 1.847 RESID 2 (N): HA 5.175 5.175 5.179 -0.004 RESID 2 (N): C 175.200 175.200 172.865 2.335 RESID 2 (N): CA 52.920 52.920 52.340 0.580 RESID 2 (N): CB 40.000 40.000 41.497 -1.497 RESID 2 (N): H 9.392 9.392 8.297 1.095 RESID 3 (M): N 120.660 120.660 116.971 3.689 RESID 3 (M): HA 5.565 5.565 5.160 0.405 RESID 3 (M): C 174.200 174.200 175.654 -1.454 RESID 3 (M): CA 54.550 54.550 54.439 0.111 RESID 3 (M): CB 34.100 34.100 35.602 -1.502 RESID 3 (M): H 8.745 8.745 9.138 -0.393 RESID 4 (G): N 115.792 115.792 109.772 6.020 RESID 4 (G): C 170.444 170.444 171.857 -1.413 RESID 4 (G): CA 42.887 42.887 43.181 -0.294 RESID 4 (G): H 8.989 8.989 8.781 0.208 RESID 5 (L): N 131.175 131.175 126.290 4.885 RESID 5 (L): HA 6.322 6.322 5.218 1.104 RESID 5 (L): C 175.700 175.700 174.618 1.082 RESID 5 (L): CA 53.320 53.320 53.453 -0.133 RESID 5 (L): CB 44.700 44.700 43.587 1.113 RESID 5 (L): H 8.917 8.917 8.157 0.760 RESID 6 (F): N 125.990 125.990 124.961 1.029 RESID 6 (F): HA 5.738 5.738 5.366 0.372 RESID 6 (F): C 174.358 174.358 173.158 1.200 RESID 6 (F): CA 55.480 55.480 54.718 0.762 RESID 6 (F): CB 41.050 41.050 41.392 -0.342 RESID 6 (F): H 9.225 9.225 9.073 0.152 RESID 7 (Y): N 118.040 118.040 117.058 0.982 RESID 7 (Y): HA 5.929 5.929 5.196 0.733 RESID 7 (Y): C 171.690 171.690 174.469 -2.779 RESID 7 (Y): CA 55.460 55.460 56.414 -0.954 RESID 7 (Y): CB 40.800 40.800 39.826 0.974 RESID 7 (Y): H 8.235 8.235 7.639 0.596 RESID 8 (G): N 106.640 106.640 107.413 -0.773 RESID 8 (G): C 171.682 171.682 174.658 -2.976 RESID 8 (G): CA 44.050 44.050 44.182 -0.132 RESID 8 (G): H 6.996 6.996 8.991 -1.995 RESID 9 (S): N 118.164 118.164 116.533 1.631 RESID 9 (S): C 174.560 174.560 176.307 -1.747 RESID 9 (S): CA 57.140 57.140 59.361 -2.221 RESID 9 (S): H 9.680 9.680 8.647 1.033 RESID 17 (A): HA 3.630 3.630 3.918 -0.288 RESID 17 (A): C 177.740 177.740 179.302 -1.562 RESID 17 (A): CA 54.900 54.900 55.095 -0.195 RESID 17 (A): CB 17.790 17.790 17.817 -0.027 RESID 17 (A): H 8.055 8.055 7.565 0.490 RESID 18 (A): N 120.026 120.026 121.540 -1.514 RESID 18 (A): HA 3.713 3.713 3.989 -0.276 RESID 18 (A): C 179.040 179.040 179.444 -0.404 RESID 18 (A): CA 54.860 54.860 55.184 -0.324 RESID 18 (A): CB 18.200 18.200 18.393 -0.193 RESID 18 (A): H 7.015 7.015 8.151 -1.136 RESID 19 (E): N 116.656 116.656 117.807 -1.151 RESID 19 (E): HA 3.580 3.580 4.025 -0.445 RESID 19 (E): C 178.487 178.487 178.957 -0.470 RESID 19 (E): CA 59.670 59.670 59.356 0.314 RESID 19 (E): CB 29.400 29.400 29.271 0.129 RESID 20 (K): N 120.100 120.100 120.230 -0.130 RESID 20 (K): HA 4.346 4.346 4.082 0.264 RESID 20 (K): C 175.330 175.330 179.238 -3.908 RESID 20 (K): CA 57.100 57.100 59.238 -2.138 RESID 20 (K): CB 33.000 33.000 32.375 0.625 RESID 21 (I): HA 3.465 3.465 3.730 -0.265 RESID 21 (I): C 177.680 177.680 177.968 -0.288 RESID 21 (I): CA 65.640 65.640 65.607 0.033 RESID 21 (I): CB 38.030 38.030 38.042 -0.012 RESID 21 (I): H 8.220 8.220 8.593 -0.373 RESID 22 (R): N 119.433 119.433 118.730 0.703 RESID 22 (R): HA 3.550 3.550 3.994 -0.444 RESID 22 (R): C 177.268 177.268 178.294 -1.026 RESID 22 (R): CA 59.760 59.760 59.351 0.409 RESID 22 (R): CB 28.900 28.900 29.514 -0.614 RESID 23 (D): N 118.945 118.945 120.016 -1.071 RESID 23 (D): HA 4.342 4.342 4.449 -0.107 RESID 23 (D): C 178.470 178.470 178.626 -0.156 RESID 23 (D): CA 57.450 57.450 57.154 0.296 RESID 23 (D): CB 40.370 40.370 40.908 -0.538 RESID 24 (I): N 121.200 121.200 119.546 1.654 RESID 24 (I): HA 3.734 3.734 3.850 -0.116 RESID 24 (I): C 178.297 178.297 177.869 0.428 RESID 24 (I): CA 64.500 64.500 64.216 0.284 RESID 24 (I): CB 38.740 38.740 38.494 0.246 RESID 24 (I): H 8.160 8.160 7.953 0.207 RESID 25 (I): N 121.166 121.166 117.818 3.348 RESID 25 (I): HA 3.643 3.643 3.846 -0.203 RESID 25 (I): C 176.825 176.825 176.776 0.049 RESID 25 (I): CA 65.890 65.890 63.288 2.602 RESID 25 (I): CB 37.750 37.750 38.771 -1.021 RESID 25 (I): H 8.480 8.480 8.001 0.479 RESID 26 (G): N 109.050 109.050 104.960 4.090 RESID 26 (G): C 173.800 173.800 172.303 1.497 RESID 26 (G): CA 44.400 44.400 44.556 -0.156 RESID 26 (G): H 7.945 7.945 7.798 0.147 RESID 27 (P): HA 4.363 4.363 4.514 -0.151 RESID 27 (P): C 177.157 177.157 176.983 0.174 RESID 27 (P): CA 64.530 64.530 63.793 0.737 RESID 27 (P): CB 32.000 32.000 32.111 -0.111 RESID 28 (E): N 116.510 116.510 117.166 -0.656 RESID 28 (E): HA 4.260 4.260 4.212 0.048 RESID 28 (E): C 177.000 177.000 177.101 -0.101 RESID 28 (E): CA 57.680 57.680 58.065 -0.384 RESID 28 (E): CB 28.620 28.620 29.199 -0.579 RESID 29 (L): N 120.334 120.334 114.004 6.330 RESID 29 (L): HA 4.650 4.650 4.703 -0.053 RESID 29 (L): C 175.676 175.676 175.861 -0.185 RESID 29 (L): CA 55.924 55.924 55.253 0.671 RESID 29 (L): CB 44.880 44.880 44.045 0.835 RESID 29 (L): H 7.924 7.924 7.428 0.496 RESID 30 (V): N 118.900 118.900 120.666 -1.766 RESID 30 (V): HA 4.639 4.639 4.594 0.045 RESID 30 (V): C 174.368 174.368 175.982 -1.614 RESID 30 (V): CA 61.110 61.110 62.175 -1.065 RESID 30 (V): CB 34.500 34.500 33.129 1.371 RESID 30 (V): H 7.486 7.486 7.587 -0.101 RESID 31 (T): N 124.000 124.000 120.294 3.706 RESID 31 (T): HA 4.331 4.331 4.712 -0.381 RESID 31 (T): C 172.670 172.670 173.218 -0.548 RESID 31 (T): CA 61.784 61.784 60.958 0.826 RESID 31 (T): CB 70.483 70.483 71.378 -0.895 RESID 31 (T): H 7.947 7.947 8.746 -0.799 RESID 32 (L): N 127.408 127.408 126.923 0.485 RESID 32 (L): HA 4.637 4.637 4.453 0.184 RESID 32 (L): C 176.425 176.425 176.210 0.215 RESID 32 (L): CA 54.760 54.760 55.166 -0.406 RESID 32 (L): CB 43.809 43.809 43.077 0.732 RESID 32 (L): H 8.614 8.614 8.662 -0.048 RESID 33 (H): N 120.230 120.230 122.495 -2.265 RESID 33 (H): HA 4.420 4.420 4.627 -0.207 RESID 33 (H): C 171.914 171.914 173.873 -1.959 RESID 33 (H): CA 55.300 55.300 54.286 1.014 RESID 33 (H): CB 32.050 32.050 31.243 0.807 RESID 33 (H): H 9.130 9.130 8.898 0.232 RESID 34 (N): N 123.987 123.987 120.405 3.582 RESID 34 (N): HA 3.600 3.600 3.604 -0.004 RESID 34 (N): C 177.930 177.930 175.314 2.616 RESID 34 (N): CA 51.730 51.730 53.349 -1.619 RESID 34 (N): CB 38.747 38.747 38.234 0.513 RESID 34 (N): H 8.759 8.759 8.481 0.278 RESID 35 (L): N 128.751 128.751 125.029 3.722 RESID 35 (L): HA 4.290 4.290 4.032 0.258 RESID 35 (L): C 177.363 177.363 178.108 -0.745 RESID 35 (L): CA 56.550 56.550 56.381 0.169 RESID 35 (L): CB 42.762 42.762 41.672 1.091 RESID 35 (L): H 8.758 8.758 8.328 0.430 RESID 36 (K): N 120.870 120.870 118.792 2.078 RESID 36 (K): HA 3.933 3.933 4.043 -0.110 RESID 36 (K): C 176.540 176.540 177.194 -0.654 RESID 36 (K): CA 59.260 59.260 58.035 1.225 RESID 36 (K): CB 32.800 32.800 32.352 0.448 RESID 37 (D): N 115.288 115.288 116.665 -1.377 RESID 37 (D): HA 4.747 4.747 4.605 0.142 RESID 37 (D): C 175.500 175.500 176.365 -0.865 RESID 37 (D): CA 54.805 54.805 55.286 -0.481 RESID 37 (D): CB 44.650 44.650 42.406 2.244 RESID 38 (D): N 121.550 121.550 118.139 3.411 RESID 38 (D): HA 4.865 4.865 4.901 -0.036 RESID 38 (D): C 174.895 174.895 174.679 0.216 RESID 38 (D): CA 52.840 52.840 53.009 -0.169 RESID 38 (D): CB 42.240 42.240 44.252 -2.012 RESID 39 (S): N 115.170 115.170 116.475 -1.305 RESID 39 (S): HA 4.600 4.600 4.779 -0.179 RESID 39 (S): C 174.930 174.930 174.022 0.908 RESID 39 (S): CA 54.786 54.786 56.662 -1.876 RESID 39 (S): CB 64.840 64.840 63.415 1.425 RESID 39 (S): H 8.330 8.330 8.606 -0.276 RESID 40 (P): HA 4.000 4.000 4.419 -0.419 RESID 40 (P): C 176.620 176.620 178.011 -1.391 RESID 40 (P): CA 63.870 63.870 64.806 -0.936 RESID 40 (P): CB 31.360 31.360 31.757 -0.397 RESID 41 (K): N 120.913 120.913 118.137 2.776 RESID 41 (K): HA 3.896 3.896 4.167 -0.271 RESID 41 (K): C 179.580 179.580 178.575 1.005 RESID 41 (K): CA 58.000 58.000 58.321 -0.321 RESID 41 (K): CB 32.100 32.100 31.316 0.784 RESID 42 (L): N 118.206 118.206 120.422 -2.216 RESID 42 (L): HA 4.025 4.025 4.015 0.010 RESID 42 (L): C 178.630 178.630 178.674 -0.044 RESID 42 (L): CA 57.030 57.030 57.164 -0.134 RESID 42 (L): CB 41.820 41.820 40.860 0.960 RESID 42 (L): H 7.598 7.598 7.533 0.065 RESID 43 (M): N 118.913 118.913 116.736 2.177 RESID 43 (M): HA 3.760 3.760 4.134 -0.374 RESID 43 (M): C 177.710 177.710 178.144 -0.434 RESID 43 (M): CA 59.864 59.864 58.447 1.417 RESID 43 (M): CB 32.680 32.680 31.831 0.849 RESID 43 (M): H 8.180 8.180 8.120 0.060 RESID 44 (E): N 110.906 110.906 118.641 -7.735 RESID 44 (E): HA 3.732 3.732 4.080 -0.348 RESID 44 (E): C 178.120 178.120 179.019 -0.899 RESID 44 (E): CA 59.450 59.450 59.063 0.387 RESID 44 (E): CB 29.800 29.800 29.440 0.360 RESID 45 (Q): N 115.770 115.770 117.640 -1.870 RESID 45 (Q): HA 4.190 4.190 3.998 0.192 RESID 45 (Q): C 175.480 175.480 176.540 -1.060 RESID 45 (Q): CA 56.100 56.100 57.167 -1.067 RESID 45 (Q): CB 28.490 28.490 28.880 -0.390 RESID 45 (Q): H 7.517 7.517 7.526 -0.009 RESID 46 (Y): N 117.840 117.840 117.626 0.214 RESID 46 (Y): HA 4.660 4.660 4.451 0.209 RESID 46 (Y): C 175.480 175.480 176.692 -1.212 RESID 46 (Y): CA 58.827 58.827 58.476 0.351 RESID 46 (Y): CB 41.720 41.720 38.306 3.414 RESID 46 (Y): H 6.955 6.955 7.442 -0.487 RESID 47 (D): N 121.540 121.540 121.845 -0.305 RESID 47 (D): HA 4.696 4.696 4.663 0.033 RESID 47 (D): C 175.677 175.677 176.360 -0.683 RESID 47 (D): CA 56.812 56.812 57.427 -0.615 RESID 47 (D): CB 42.978 42.978 41.670 1.308 RESID 48 (V): N 118.666 118.666 117.327 1.339 RESID 48 (V): HA 5.057 5.057 5.017 0.040 RESID 48 (V): C 174.180 174.180 174.012 0.168 RESID 48 (V): CA 60.000 60.000 60.764 -0.764 RESID 48 (V): CB 36.200 36.200 35.587 0.613 RESID 48 (V): H 7.631 7.631 8.035 -0.404 RESID 49 (L): N 128.300 128.300 125.621 2.679 RESID 49 (L): HA 5.600 5.600 5.321 0.279 RESID 49 (L): C 174.810 174.810 174.721 0.089 RESID 49 (L): CA 52.230 52.230 53.004 -0.774 RESID 49 (L): CB 45.400 45.400 47.090 -1.690 RESID 49 (L): H 9.469 9.469 8.974 0.495 RESID 50 (I): N 124.400 124.400 123.113 1.287 RESID 50 (I): HA 5.650 5.650 4.781 0.869 RESID 50 (I): C 175.286 175.286 173.909 1.377 RESID 50 (I): CA 59.900 59.900 60.368 -0.468 RESID 50 (I): CB 40.200 40.200 41.652 -1.452 RESID 50 (I): H 9.213 9.213 8.867 0.346 RESID 51 (L): N 127.410 127.410 127.771 -0.361 RESID 51 (L): HA 6.070 6.070 4.056 2.014 RESID 51 (L): C 174.540 174.540 175.434 -0.894 RESID 51 (L): CA 52.950 52.950 53.012 -0.062 RESID 51 (L): CB 43.190 43.190 43.540 -0.350 RESID 51 (L): H 9.256 9.256 8.829 0.427 RESID 52 (G): N 108.290 108.290 110.468 -2.178 RESID 52 (G): C 174.330 174.330 171.650 2.680 RESID 52 (G): CA 44.040 44.040 43.719 0.321 RESID 52 (G): H 8.949 8.949 8.030 0.919 RESID 53 (I): N 124.912 124.912 121.620 3.292 RESID 53 (I): HA 4.175 4.175 4.623 -0.448 RESID 53 (I): C 174.470 174.470 172.926 1.544 RESID 53 (I): CA 55.850 55.850 58.010 -2.160 RESID 53 (I): CB 42.800 42.800 42.265 0.535 RESID 53 (I): H 8.612 8.612 7.484 1.128 RESID 54 (P): HA 4.812 4.812 4.653 0.159 RESID 54 (P): C 174.565 174.565 175.451 -0.886 RESID 54 (P): CA 61.850 61.850 61.246 0.604 RESID 54 (P): CB 32.400 32.400 31.613 0.787 RESID 55 (T): N 116.040 116.040 121.006 -4.966 RESID 55 (T): HA 4.522 4.522 4.393 0.129 RESID 55 (T): C 173.990 173.990 173.241 0.749 RESID 55 (T): CA 62.845 62.845 62.309 0.536 RESID 55 (T): CB 70.795 70.795 70.048 0.747 RESID 55 (T): H 7.663 7.663 8.381 -0.718 RESID 56 (W): N 130.540 130.540 124.278 6.262 RESID 56 (W): CA 54.800 54.800 56.512 -1.712 RESID 56 (W): H 9.075 9.075 8.328 0.747 RESID 58 (F): HA 4.540 4.540 4.030 0.510 RESID 58 (F): C 177.070 177.070 175.234 1.836 RESID 58 (F): CA 55.460 55.460 59.840 -4.380 RESID 58 (F): CB 41.200 41.200 38.159 3.041 RESID 59 (G): N 109.796 109.796 106.444 3.352 RESID 59 (G): CA 45.763 45.763 45.007 0.756 RESID 59 (G): H 8.392 8.392 8.209 0.183 RESID 60 (E): C 175.660 175.660 175.384 0.276 RESID 61 (I): N 122.380 122.380 122.537 -0.157 RESID 61 (I): HA 4.440 4.440 3.735 0.705 RESID 61 (I): CA 62.100 62.100 62.116 -0.016 RESID 61 (I): CB 38.750 38.750 37.799 0.951 RESID 61 (I): H 8.436 8.436 8.200 0.236 RESID 62 (Q): CB 30.570 30.570 29.679 0.891 RESID 63 (E): HA 4.030 4.030 3.940 0.090 RESID 63 (E): C 177.134 177.134 178.268 -1.134 RESID 63 (E): CA 60.520 60.520 60.052 0.468 RESID 63 (E): CB 29.650 29.650 29.613 0.037 RESID 64 (D): N 119.630 119.630 118.226 1.404 RESID 64 (D): HA 4.592 4.592 4.499 0.093 RESID 64 (D): C 178.680 178.680 177.276 1.404 RESID 64 (D): CA 57.823 57.823 56.917 0.906 RESID 64 (D): CB 41.100 41.100 40.663 0.437 RESID 65 (W): N 120.535 120.535 120.915 -0.380 RESID 65 (W): HA 4.325 4.325 4.641 -0.316 RESID 65 (W): C 178.684 178.684 177.729 0.955 RESID 65 (W): CA 60.500 60.500 59.137 1.363 RESID 65 (W): CB 30.100 30.100 31.792 -1.692 RESID 65 (W): H 7.416 7.416 7.804 -0.388 RESID 66 (E): N 120.760 120.760 120.547 0.213 RESID 66 (E): HA 3.820 3.820 4.164 -0.344 RESID 66 (E): C 178.860 178.860 178.817 0.043 RESID 66 (E): CA 60.100 60.100 59.751 0.349 RESID 66 (E): CB 29.010 29.010 29.574 -0.564 RESID 67 (A): N 118.972 118.972 121.691 -2.719 RESID 67 (A): HA 4.247 4.247 4.191 0.056 RESID 67 (A): C 179.610 179.610 179.094 0.516 RESID 67 (A): CA 54.600 54.600 54.929 -0.329 RESID 67 (A): CB 18.788 18.788 18.820 -0.032 RESID 67 (A): H 7.690 7.690 8.492 -0.802 RESID 68 (V): N 107.530 107.530 111.270 -3.740 RESID 68 (V): HA 4.710 4.710 4.249 0.461 RESID 68 (V): C 176.800 176.800 177.475 -0.675 RESID 68 (V): CA 60.060 60.060 63.691 -3.631 RESID 68 (V): CB 32.600 32.600 32.448 0.152 RESID 68 (V): H 7.240 7.240 7.623 -0.383 RESID 69 (W): N 126.960 126.960 125.045 1.915 RESID 69 (W): HA 4.182 4.182 4.407 -0.225 RESID 69 (W): C 178.640 178.640 177.065 1.575 RESID 69 (W): CA 61.300 61.300 62.629 -1.329 RESID 69 (W): CB 31.570 31.570 29.422 2.148 RESID 69 (W): H 7.810 7.810 7.486 0.324 RESID 70 (D): N 114.644 114.644 117.146 -2.502 RESID 70 (D): HA 4.519 4.519 4.570 -0.051 RESID 70 (D): C 178.685 178.685 178.121 0.564 RESID 70 (D): CA 56.000 56.000 56.558 -0.558 RESID 70 (D): CB 39.810 39.810 41.231 -1.421 RESID 71 (Q): N 120.100 120.100 117.237 2.863 RESID 71 (Q): HA 4.190 4.190 4.317 -0.127 RESID 71 (Q): C 178.870 178.870 177.839 1.031 RESID 71 (Q): CA 57.617 57.617 57.219 0.398 RESID 71 (Q): CB 28.820 28.820 29.747 -0.927 RESID 71 (Q): H 7.980 7.980 8.063 -0.083 RESID 72 (L): N 117.535 117.535 120.041 -2.506 RESID 72 (L): HA 3.797 3.797 3.959 -0.162 RESID 72 (L): C 178.308 178.308 178.026 0.282 RESID 72 (L): CA 57.340 57.340 57.275 0.065 RESID 72 (L): CB 41.700 41.700 41.657 0.043 RESID 72 (L): H 7.435 7.435 7.931 -0.496 RESID 73 (D): N 115.534 115.534 117.500 -1.966 RESID 73 (D): HA 4.150 4.150 4.462 -0.312 RESID 73 (D): C 177.553 177.553 176.926 0.627 RESID 73 (D): CA 57.350 57.350 56.117 1.233 RESID 73 (D): CB 40.040 40.040 41.628 -1.588 RESID 74 (D): N 117.300 117.300 120.053 -2.753 RESID 74 (D): HA 4.706 4.706 4.591 0.115 RESID 74 (D): C 176.424 176.424 177.237 -0.813 RESID 74 (D): CA 54.170 54.170 55.233 -1.063 RESID 74 (D): CB 41.820 41.820 41.523 0.297 RESID 75 (L): N 118.500 118.500 120.535 -2.035 RESID 75 (L): HA 4.295 4.295 4.150 0.145 RESID 75 (L): C 176.800 176.800 176.266 0.534 RESID 75 (L): CA 54.400 54.400 55.312 -0.912 RESID 75 (L): CB 43.280 43.280 41.834 1.446 RESID 75 (L): H 6.966 6.966 7.499 -0.533 RESID 76 (N): N 123.040 123.040 120.173 2.867 RESID 76 (N): HA 4.862 4.862 4.738 0.124 RESID 76 (N): C 174.927 174.927 174.275 0.652 RESID 76 (N): CA 51.881 51.881 53.171 -1.290 RESID 76 (N): CB 37.510 37.510 39.279 -1.769 RESID 76 (N): H 9.882 9.882 9.094 0.788 RESID 77 (L): N 123.614 123.614 123.956 -0.342 RESID 77 (L): HA 4.370 4.370 4.620 -0.250 RESID 77 (L): C 175.110 175.110 176.241 -1.131 RESID 77 (L): CA 52.200 52.200 53.260 -1.060 RESID 77 (L): CB 42.786 42.786 42.749 0.037 RESID 77 (L): H 8.700 8.700 8.546 0.154 RESID 78 (E): N 120.822 120.822 121.281 -0.459 RESID 78 (E): HA 3.900 3.900 4.135 -0.235 RESID 78 (E): C 178.670 178.670 178.126 0.544 RESID 78 (E): CA 58.700 58.700 57.941 0.759 RESID 78 (E): CB 29.467 29.467 29.485 -0.018 RESID 79 (G): N 113.160 113.160 113.125 0.035 RESID 79 (G): C 174.523 174.523 173.797 0.726 RESID 79 (G): CA 45.420 45.420 45.538 -0.118 RESID 79 (G): H 8.450 8.450 8.662 -0.212 RESID 80 (K): N 120.283 120.283 119.781 0.502 RESID 80 (K): HA 4.358 4.358 4.510 -0.152 RESID 80 (K): C 175.304 175.304 176.212 -0.908 RESID 80 (K): CA 56.890 56.890 55.680 1.210 RESID 80 (K): CB 33.120 33.120 33.991 -0.871 RESID 81 (I): N 122.288 122.288 120.707 1.581 RESID 81 (I): HA 4.806 4.806 4.430 0.376 RESID 81 (I): C 174.750 174.750 175.397 -0.647 RESID 81 (I): CA 59.820 59.820 61.341 -1.521 RESID 81 (I): CB 38.850 38.850 38.604 0.246 RESID 81 (I): H 7.405 7.405 8.031 -0.626 RESID 82 (V): N 127.793 127.793 125.714 2.079 RESID 82 (V): HA 5.280 5.280 5.126 0.154 RESID 82 (V): C 172.680 172.680 174.573 -1.893 RESID 82 (V): CA 60.100 60.100 60.297 -0.197 RESID 82 (V): CB 35.280 35.280 35.122 0.158 RESID 82 (V): H 8.800 8.800 9.076 -0.276 RESID 83 (A): N 130.911 130.911 130.194 0.717 RESID 83 (A): HA 5.389 5.389 5.557 -0.168 RESID 83 (A): C 175.870 175.870 176.198 -0.328 RESID 83 (A): CA 50.000 50.000 49.874 0.126 RESID 83 (A): CB 23.722 23.722 21.823 1.899 RESID 83 (A): H 9.252 9.252 9.174 0.078 RESID 84 (L): N 124.269 124.269 122.604 1.665 RESID 84 (L): HA 5.508 5.508 5.179 0.329 RESID 84 (L): C 175.490 175.490 175.852 -0.362 RESID 84 (L): CA 53.670 53.670 54.149 -0.479 RESID 84 (L): CB 45.000 45.000 45.439 -0.439 RESID 84 (L): H 10.378 10.378 8.616 1.762 RESID 85 (Y): N 115.826 115.826 119.014 -3.188 RESID 85 (Y): HA 4.950 4.950 5.276 -0.326 RESID 85 (Y): C 172.661 172.661 173.683 -1.022 RESID 85 (Y): CA 55.853 55.853 55.700 0.153 RESID 85 (Y): CB 43.200 43.200 41.414 1.786 RESID 85 (Y): H 9.200 9.200 8.651 0.549 RESID 86 (G): N 106.802 106.802 105.455 1.347 RESID 86 (G): C 170.348 170.348 170.990 -0.642 RESID 86 (G): CA 44.687 44.687 44.615 0.072 RESID 86 (G): H 8.752 8.752 8.356 0.396 RESID 87 (L): N 120.860 120.860 120.098 0.762 RESID 87 (L): HA 5.476 5.476 5.060 0.416 RESID 87 (L): C 177.720 177.720 174.628 3.092 RESID 87 (L): CA 52.630 52.630 52.408 0.222 RESID 87 (L): CB 45.900 45.900 45.360 0.540 RESID 87 (L): H 6.320 6.320 7.988 -1.668 RESID 88 (G): N 109.910 109.910 110.421 -0.511 RESID 88 (G): C 171.386 171.386 171.464 -0.078 RESID 88 (G): CA 45.710 45.710 43.325 2.385 RESID 88 (G): H 8.320 8.320 8.424 -0.104 RESID 89 (D): N 121.580 121.580 117.984 3.596 RESID 89 (D): HA 5.190 5.190 5.345 -0.155 RESID 89 (D): C 176.608 176.608 175.778 0.830 RESID 89 (D): CA 52.200 52.200 53.420 -1.220 RESID 89 (D): CB 41.900 41.900 43.587 -1.687 RESID 90 (Q): N 123.900 123.900 122.424 1.476 RESID 90 (Q): HA 3.645 3.645 4.539 -0.894 RESID 90 (Q): C 173.523 173.523 176.976 -3.453 RESID 90 (Q): CA 58.706 58.706 55.989 2.717 RESID 90 (Q): CB 28.800 28.800 29.750 -0.950 RESID 90 (Q): H 8.726 8.726 8.686 0.040 RESID 91 (L): N 117.080 117.080 120.794 -3.714 RESID 91 (L): HA 4.470 4.470 4.139 0.331 RESID 91 (L): C 179.840 179.840 179.172 0.668 RESID 91 (L): CA 55.800 55.800 56.922 -1.122 RESID 91 (L): CB 41.640 41.640 42.115 -0.476 RESID 91 (L): H 7.092 7.092 8.876 -1.784 RESID 92 (G): N 110.460 110.460 105.281 5.179 RESID 92 (G): C 174.824 174.824 173.594 1.230 RESID 92 (G): CA 46.390 46.390 44.141 2.249 RESID 92 (G): H 9.243 9.243 8.923 0.320 RESID 93 (Y): N 118.140 118.140 119.046 -0.906 RESID 93 (Y): HA 5.173 5.173 3.942 1.231 RESID 93 (Y): C 177.805 177.805 175.833 1.972 RESID 93 (Y): CA 57.430 57.430 59.334 -1.904 RESID 93 (Y): CB 39.300 39.300 37.141 2.159 RESID 93 (Y): H 7.252 7.252 7.919 -0.667 RESID 94 (G): N 112.455 112.455 103.885 8.570 RESID 94 (G): C 177.740 177.740 175.303 2.437 RESID 94 (G): CA 49.880 49.880 45.660 4.220 RESID 94 (G): H 8.154 8.154 8.048 0.106 RESID 95 (E): N 123.040 123.040 120.576 2.464 RESID 95 (E): HA 4.000 4.000 4.323 -0.323 RESID 95 (E): C 175.145 175.145 178.003 -2.858 RESID 95 (E): CA 57.950 57.950 58.852 -0.902 RESID 95 (E): CB 27.400 27.400 29.870 -2.470 RESID 96 (W): N 118.000 118.000 117.844 0.156 RESID 96 (W): HA 5.213 5.213 4.871 0.342 RESID 96 (W): C 176.616 176.616 175.800 0.816 RESID 96 (W): CA 57.120 57.120 55.061 2.059 RESID 96 (W): CB 29.970 29.970 29.189 0.780 RESID 96 (W): H 7.785 7.785 7.572 0.213 RESID 97 (F): N 123.268 123.268 122.177 1.091 RESID 97 (F): HA 4.660 4.660 4.193 0.467 RESID 97 (F): CA 58.742 58.742 59.880 -1.138 RESID 97 (F): CB 40.835 40.835 38.919 1.916 RESID 97 (F): H 7.054 7.054 7.719 -0.665 RESID 98 (L): HA 3.440 3.440 3.467 -0.027 RESID 98 (L): C 176.613 176.613 176.816 -0.203 RESID 98 (L): CA 56.000 56.000 55.154 0.846 RESID 98 (L): CB 38.600 38.600 39.116 -0.516 RESID 98 (L): H 8.584 8.584 8.238 0.346 RESID 99 (D): N 123.268 123.268 119.791 3.477 RESID 99 (D): HA 3.965 3.965 4.284 -0.319 RESID 99 (D): C 178.876 178.876 177.007 1.869 RESID 99 (D): CA 59.260 59.260 57.282 1.978 RESID 99 (D): CB 40.350 40.350 41.126 -0.776 RESID 100 (A): N 119.124 119.124 121.103 -1.979 RESID 100 (A): HA 3.822 3.822 4.132 -0.310 RESID 100 (A): C 178.490 178.490 179.236 -0.746 RESID 100 (A): CA 55.100 55.100 54.529 0.571 RESID 100 (A): CB 19.700 19.700 18.295 1.405 RESID 100 (A): H 8.400 8.400 7.612 0.788 RESID 101 (L): N 118.687 118.687 120.345 -1.658 RESID 101 (L): HA 3.674 3.674 3.959 -0.285 RESID 101 (L): C 179.050 179.050 178.643 0.407 RESID 101 (L): CA 57.800 57.800 57.221 0.579 RESID 101 (L): CB 42.650 42.650 41.623 1.027 RESID 101 (L): H 6.518 6.518 7.669 -1.151 RESID 102 (G): N 104.410 104.410 105.918 -1.508 RESID 102 (G): C 176.056 176.056 175.929 0.127 RESID 102 (G): CA 47.750 47.750 47.140 0.610 RESID 102 (G): H 7.712 7.712 7.812 -0.100 RESID 103 (M): N 120.550 120.550 121.615 -1.065 RESID 103 (M): HA 4.256 4.256 4.370 -0.114 RESID 103 (M): C 179.650 179.650 178.383 1.267 RESID 103 (M): CA 59.450 59.450 59.484 -0.034 RESID 103 (M): CB 32.300 32.300 32.742 -0.442 RESID 103 (M): H 8.485 8.485 7.533 0.952 RESID 104 (L): N 123.480 123.480 120.404 3.076 RESID 104 (L): HA 4.061 4.061 4.100 -0.039 RESID 104 (L): C 177.750 177.750 178.789 -1.039 RESID 104 (L): CA 58.100 58.100 57.556 0.544 RESID 104 (L): CB 41.450 41.450 40.860 0.590 RESID 104 (L): H 8.392 8.392 7.840 0.552 RESID 105 (H): N 119.570 119.570 120.219 -0.649 RESID 105 (H): HA 3.852 3.852 4.043 -0.191 RESID 105 (H): C 177.550 177.550 176.896 0.654 RESID 105 (H): CA 61.000 61.000 60.684 0.316 RESID 105 (H): CB 28.820 28.820 29.770 -0.950 RESID 105 (H): H 8.247 8.247 8.455 -0.208 RESID 106 (D): N 119.780 119.780 118.820 0.960 RESID 106 (D): HA 4.333 4.333 4.332 0.001 RESID 106 (D): C 179.410 179.410 178.344 1.066 RESID 106 (D): CA 57.800 57.800 57.116 0.684 RESID 106 (D): CB 40.600 40.600 41.249 -0.649 RESID 107 (K): N 121.660 121.660 119.719 1.941 RESID 107 (K): HA 4.100 4.100 4.065 0.035 RESID 107 (K): C 178.316 178.316 179.211 -0.895 RESID 107 (K): CA 58.750 58.750 59.124 -0.374 RESID 107 (K): CB 31.850 31.850 32.566 -0.716 RESID 108 (L): N 116.050 116.050 118.705 -2.655 RESID 108 (L): HA 4.010 4.010 4.247 -0.237 RESID 108 (L): C 179.050 179.050 178.855 0.195 RESID 108 (L): CA 56.240 56.240 56.843 -0.603 RESID 108 (L): CB 41.800 41.800 42.239 -0.439 RESID 108 (L): H 8.072 8.072 8.140 -0.068 RESID 109 (S): N 116.280 116.280 114.997 1.283 RESID 109 (S): HA 4.300 4.300 4.233 0.067 RESID 109 (S): C 175.848 175.848 175.699 0.149 RESID 109 (S): CA 62.410 62.410 61.549 0.861 RESID 109 (S): CB 62.850 62.850 63.215 -0.365 RESID 109 (S): H 8.366 8.366 8.001 0.365 RESID 110 (T): N 110.416 110.416 110.936 -0.520 RESID 110 (T): HA 4.614 4.614 4.366 0.248 RESID 110 (T): C 175.675 175.675 175.796 -0.121 RESID 110 (T): CA 62.030 62.030 63.465 -1.435 RESID 110 (T): CB 68.810 68.810 69.030 -0.220 RESID 110 (T): H 7.185 7.185 7.672 -0.487 RESID 111 (K): N 120.090 120.090 120.796 -0.706 RESID 111 (K): HA 4.513 4.513 4.429 0.084 RESID 111 (K): C 176.814 176.814 176.607 0.207 RESID 111 (K): CA 55.730 55.730 55.641 0.089 RESID 111 (K): CB 30.930 30.930 32.385 -1.454 RESID 112 (G): N 107.540 107.540 107.811 -0.271 RESID 112 (G): C 176.223 176.223 174.293 1.930 RESID 112 (G): CA 46.926 46.926 45.314 1.612 RESID 112 (G): H 8.315 8.315 7.608 0.707 RESID 113 (V): N 113.536 113.536 114.293 -0.757 RESID 113 (V): HA 4.494 4.494 4.352 0.142 RESID 113 (V): C 174.560 174.560 174.823 -0.263 RESID 113 (V): CA 59.550 59.550 61.445 -1.895 RESID 113 (V): CB 32.800 32.800 32.498 0.302 RESID 113 (V): H 6.835 6.835 7.021 -0.186 RESID 114 (K): N 122.920 122.920 121.008 1.912 RESID 114 (K): HA 4.494 4.494 4.367 0.127 RESID 114 (K): C 174.925 174.925 174.847 0.078 RESID 114 (K): CA 54.280 54.280 54.038 0.241 RESID 114 (K): CB 33.630 33.630 35.715 -2.085 RESID 115 (F): N 123.140 123.140 121.718 1.422 RESID 115 (F): HA 5.700 5.700 5.618 0.082 RESID 115 (F): C 177.580 177.580 176.569 1.011 RESID 115 (F): CA 58.677 58.677 56.601 2.076 RESID 115 (F): CB 41.120 41.120 40.702 0.418 RESID 115 (F): H 8.506 8.506 8.339 0.167 RESID 116 (V): N 115.737 115.737 116.288 -0.551 RESID 116 (V): HA 4.478 4.478 4.400 0.078 RESID 116 (V): C 175.300 175.300 175.879 -0.579 RESID 116 (V): CA 58.877 58.877 60.478 -1.601 RESID 116 (V): CB 34.120 34.120 34.511 -0.391 RESID 116 (V): H 8.860 8.860 8.925 -0.065 RESID 117 (G): N 108.137 108.137 109.954 -1.817 RESID 117 (G): C 176.110 176.110 174.990 1.120 RESID 117 (G): CA 47.500 47.500 45.699 1.801 RESID 117 (G): H 9.838 9.838 9.430 0.408 RESID 118 (Y): N 120.380 120.380 119.698 0.682 RESID 118 (Y): HA 4.970 4.970 4.574 0.396 RESID 118 (Y): C 177.630 177.630 175.250 2.380 RESID 118 (Y): CA 55.800 55.800 58.463 -2.663 RESID 118 (Y): CB 35.970 35.970 38.620 -2.650 RESID 118 (Y): H 8.652 8.652 8.153 0.499 RESID 119 (W): N 126.040 126.040 123.607 2.433 RESID 119 (W): HA 6.021 6.021 5.091 0.929 RESID 119 (W): C 173.000 173.000 173.366 -0.366 RESID 119 (W): CA 53.820 53.820 54.039 -0.219 RESID 119 (W): CB 36.050 36.050 33.698 2.352 RESID 119 (W): H 8.070 8.070 8.577 -0.507 RESID 120 (P): HA 4.784 4.784 4.645 0.139 RESID 120 (P): C 176.870 176.870 176.868 0.002 RESID 120 (P): CA 63.780 63.780 63.146 0.634 RESID 120 (P): CB 31.990 31.990 31.995 -0.005 RESID 121 (T): N 109.310 109.310 114.764 -5.454 RESID 121 (T): HA 4.073 4.073 3.038 1.035 RESID 121 (T): C 176.324 176.324 175.123 1.201 RESID 121 (T): CA 61.250 61.250 63.395 -2.146 RESID 121 (T): CB 69.730 69.730 68.692 1.038 RESID 121 (T): H 7.370 7.370 8.394 -1.024 RESID 122 (E): N 123.937 123.937 121.183 2.754 RESID 122 (E): HA 4.224 4.224 4.013 0.211 RESID 122 (E): C 177.737 177.737 177.879 -0.142 RESID 122 (E): CA 58.200 58.200 57.773 0.427 RESID 122 (E): CB 29.800 29.800 29.627 0.173 RESID 123 (G): N 114.563 114.563 111.904 2.659 RESID 123 (G): C 173.783 173.783 173.918 -0.135 RESID 123 (G): CA 45.380 45.380 45.479 -0.099 RESID 123 (G): H 9.144 9.144 8.839 0.305 RESID 124 (Y): N 118.800 118.800 119.914 -1.114 RESID 124 (Y): HA 5.218 5.218 4.682 0.536 RESID 124 (Y): C 175.673 175.673 175.868 -0.195 RESID 124 (Y): CA 56.950 56.950 58.235 -1.285 RESID 124 (Y): CB 41.100 41.100 40.005 1.095 RESID 124 (Y): H 7.895 7.895 7.740 0.155 RESID 125 (E): N 124.790 124.790 123.238 1.552 RESID 125 (E): HA 4.685 4.685 4.586 0.099 RESID 125 (E): C 172.877 172.877 174.931 -2.054 RESID 125 (E): CA 55.700 55.700 55.156 0.544 RESID 125 (E): CB 31.340 31.340 30.875 0.466 RESID 126 (F): N 118.670 118.670 119.402 -0.732 RESID 126 (F): HA 4.841 4.841 5.181 -0.341 RESID 126 (F): C 173.800 173.800 174.051 -0.251 RESID 126 (F): CA 56.950 56.950 56.580 0.370 RESID 126 (F): CB 40.300 40.300 40.860 -0.560 RESID 126 (F): H 7.645 7.645 8.016 -0.371 RESID 127 (T): N 107.038 107.038 113.721 -6.683 RESID 127 (T): HA 4.370 4.370 4.220 0.150 RESID 127 (T): C 175.100 175.100 175.008 0.092 RESID 127 (T): CA 61.080 61.080 61.540 -0.460 RESID 127 (T): CB 70.500 70.500 69.540 0.961 RESID 127 (T): H 7.306 7.306 8.720 -1.414 RESID 128 (S): N 118.150 118.150 120.876 -2.726 RESID 128 (S): HA 4.650 4.650 4.549 0.101 RESID 128 (S): C 175.760 175.760 174.012 1.748 RESID 128 (S): CA 55.813 55.813 59.563 -3.750 RESID 128 (S): CB 65.300 65.300 63.631 1.669 RESID 128 (S): H 7.354 7.354 8.078 -0.724 RESID 129 (P): HA 4.764 4.764 4.725 0.039 RESID 129 (P): C 178.860 178.860 177.981 0.879 RESID 129 (P): CA 62.728 62.728 64.208 -1.480 RESID 129 (P): CB 32.400 32.400 32.720 -0.320 RESID 130 (K): N 122.158 122.158 119.899 2.259 RESID 130 (K): HA 4.210 4.210 4.161 0.049 RESID 130 (K): C 176.890 176.890 176.082 0.808 RESID 130 (K): CA 61.375 61.375 60.499 0.876 RESID 130 (K): CB 30.350 30.350 30.750 -0.400 RESID 131 (P): HA 4.533 4.533 4.414 0.119 RESID 131 (P): C 173.810 173.810 175.193 -1.383 RESID 131 (P): CA 64.510 64.510 62.887 1.623 RESID 131 (P): CB 31.745 31.745 30.867 0.878 RESID 132 (V): N 114.480 114.480 112.934 1.546 RESID 132 (V): HA 5.158 5.158 5.125 0.033 RESID 132 (V): C 175.137 175.137 175.429 -0.292 RESID 132 (V): CA 59.800 59.800 59.467 0.333 RESID 132 (V): CB 34.780 34.780 35.471 -0.692 RESID 132 (V): H 6.716 6.716 7.452 -0.736 RESID 133 (I): N 120.670 120.670 117.595 3.075 RESID 133 (I): HA 4.392 4.392 4.502 -0.110 RESID 133 (I): C 175.485 175.485 175.893 -0.408 RESID 133 (I): CA 60.000 60.000 59.691 0.309 RESID 133 (I): CB 42.020 42.020 40.061 1.959 RESID 133 (I): H 8.740 8.740 7.852 0.888 RESID 134 (A): N 122.454 122.454 123.780 -1.326 RESID 134 (A): HA 3.953 3.953 3.944 0.009 RESID 134 (A): C 178.387 178.387 176.669 1.718 RESID 134 (A): CA 53.050 53.050 53.228 -0.178 RESID 134 (A): CB 16.982 16.982 16.952 0.030 RESID 134 (A): H 8.490 8.490 8.518 -0.028 RESID 135 (D): N 117.310 117.310 117.053 0.257 RESID 135 (D): HA 4.244 4.244 4.319 -0.075 RESID 135 (D): C 176.390 176.390 176.024 0.366 RESID 135 (D): CA 55.120 55.120 54.692 0.428 RESID 135 (D): CB 39.865 39.865 40.136 -0.271 RESID 136 (G): N 104.336 104.336 105.685 -1.349 RESID 136 (G): C 174.940 174.940 174.347 0.593 RESID 136 (G): CA 45.150 45.150 45.069 0.081 RESID 136 (G): H 7.592 7.592 8.081 -0.489 RESID 137 (Q): N 118.675 118.675 118.336 0.339 RESID 137 (Q): HA 4.062 4.062 4.619 -0.557 RESID 137 (Q): C 176.420 176.420 174.939 1.481 RESID 137 (Q): CA 57.760 57.760 56.256 1.504 RESID 137 (Q): CB 30.400 30.400 31.665 -1.265 RESID 137 (Q): H 7.843 7.843 8.234 -0.391 RESID 138 (L): N 118.160 118.160 118.483 -0.323 RESID 138 (L): HA 4.961 4.961 4.870 0.091 RESID 138 (L): C 175.700 175.700 177.430 -1.730 RESID 138 (L): CA 53.705 53.705 53.356 0.349 RESID 138 (L): CB 46.480 46.480 44.393 2.087 RESID 138 (L): H 7.356 7.356 7.404 -0.048 RESID 139 (F): N 119.060 119.060 122.653 -3.593 RESID 139 (F): HA 5.344 5.344 4.492 0.852 RESID 139 (F): C 178.850 178.850 175.805 3.045 RESID 139 (F): CA 56.670 56.670 58.420 -1.750 RESID 139 (F): CB 43.652 43.652 37.965 5.688 RESID 139 (F): H 10.026 10.026 8.679 1.347 RESID 140 (V): N 109.905 109.905 111.894 -1.989 RESID 140 (V): HA 3.500 3.500 2.420 1.080 RESID 140 (V): C 172.860 172.860 174.595 -1.735 RESID 140 (V): CA 61.812 61.812 62.695 -0.883 RESID 140 (V): CB 30.250 30.250 29.872 0.378 RESID 140 (V): H 7.550 7.550 6.847 0.703 RESID 141 (G): N 106.600 106.600 103.914 2.686 RESID 141 (G): C 171.350 171.350 172.616 -1.266 RESID 141 (G): CA 45.460 45.460 44.357 1.103 RESID 141 (G): H 7.052 7.052 7.186 -0.134 RESID 142 (L): N 117.820 117.820 119.648 -1.828 RESID 142 (L): HA 4.962 4.962 4.328 0.634 RESID 142 (L): CA 55.600 55.600 54.548 1.052 RESID 142 (L): CB 37.930 37.930 42.825 -4.895 RESID 142 (L): H 7.643 7.643 8.394 -0.751 RESID 143 (A): HA 4.220 4.220 3.864 0.356 RESID 143 (A): C 175.505 175.505 175.631 -0.126 RESID 143 (A): CA 49.600 49.600 50.472 -0.872 RESID 143 (A): CB 23.330 23.330 18.728 4.602 RESID 144 (L): N 124.960 124.960 122.415 2.545 RESID 144 (L): HA 4.780 4.780 4.409 0.371 RESID 144 (L): C 174.700 174.700 174.857 -0.157 RESID 144 (L): CA 52.790 52.790 53.835 -1.045 RESID 144 (L): CB 45.300 45.300 45.027 0.273 RESID 144 (L): H 8.583 8.583 7.493 1.090 RESID 145 (D): N 119.100 119.100 121.436 -2.336 RESID 145 (D): HA 5.422 5.422 5.127 0.295 RESID 145 (D): C 176.180 176.180 176.263 -0.083 RESID 145 (D): CA 53.600 53.600 53.504 0.096 RESID 145 (D): CB 43.180 43.180 42.002 1.179 RESID 147 (T): HA 4.093 4.093 4.188 -0.095 RESID 147 (T): C 175.858 175.858 176.292 -0.434 RESID 147 (T): CA 66.400 66.400 65.616 0.784 RESID 147 (T): CB 69.400 69.400 68.667 0.733 RESID 147 (T): H 8.745 8.745 8.017 0.728 RESID 148 (N): N 115.408 115.408 117.980 -2.572 RESID 148 (N): HA 5.010 5.010 4.794 0.216 RESID 148 (N): C 175.750 175.750 175.170 0.580 RESID 148 (N): CA 53.400 53.400 54.658 -1.258 RESID 148 (N): CB 41.900 41.900 40.654 1.246 RESID 148 (N): H 8.975 8.975 8.590 0.385 RESID 149 (Q): N 117.900 117.900 117.482 0.418 RESID 149 (Q): HA 4.936 4.936 4.477 0.459 RESID 149 (Q): C 178.280 178.280 175.606 2.674 RESID 149 (Q): CA 53.730 53.730 54.745 -1.014 RESID 149 (Q): CB 29.790 29.790 28.041 1.749 RESID 149 (Q): H 7.430 7.430 8.113 -0.683 RESID 150 (Y): N 121.060 121.060 121.358 -0.298 RESID 150 (Y): HA 4.671 4.671 4.147 0.524 RESID 150 (Y): C 178.680 178.680 176.252 2.428 RESID 150 (Y): CA 57.930 57.930 60.375 -2.445 RESID 150 (Y): CB 38.860 38.860 37.244 1.616 RESID 150 (Y): H 8.115 8.115 7.698 0.417 RESID 151 (D): N 121.175 121.175 119.854 1.321 RESID 151 (D): CA 57.000 57.000 56.374 0.626 RESID 151 (D): CB 42.000 42.000 40.671 1.329 RESID 152 (L): HA 4.590 4.590 4.582 0.008 RESID 152 (L): C 178.300 178.300 178.033 0.267 RESID 152 (L): CA 54.788 54.788 54.944 -0.156 RESID 152 (L): CB 42.200 42.200 41.380 0.820 RESID 153 (S): N 116.170 116.170 117.262 -1.092 RESID 153 (S): HA 3.911 3.911 4.116 -0.205 RESID 153 (S): CA 63.400 63.400 62.722 0.678 RESID 153 (S): CB 63.200 63.200 62.854 0.346 RESID 153 (S): H 7.378 7.378 7.732 -0.354 RESID 154 (D): N 121.640 121.640 120.726 0.914 RESID 154 (D): HA 4.240 4.240 4.363 -0.123 RESID 154 (D): CA 59.300 59.300 57.863 1.437 RESID 154 (D): CB 40.000 40.000 40.902 -0.902 RESID 155 (E): HA 4.170 4.170 4.018 0.152 RESID 155 (E): C 179.420 179.420 178.930 0.490 RESID 155 (E): CA 59.200 59.200 59.242 -0.042 RESID 155 (E): CB 29.480 29.480 29.676 -0.196 RESID 156 (R): N 121.230 121.230 119.172 2.058 RESID 156 (R): HA 4.276 4.276 4.294 -0.018 RESID 156 (R): C 177.350 177.350 179.386 -2.036 RESID 156 (R): CA 59.950 59.950 59.065 0.885 RESID 156 (R): CB 31.100 31.100 29.897 1.203 RESID 157 (I): N 118.190 118.190 120.251 -2.061 RESID 157 (I): HA 3.430 3.430 3.663 -0.233 RESID 157 (I): C 178.480 178.480 178.189 0.291 RESID 157 (I): CA 66.560 66.560 65.462 1.098 RESID 157 (I): CB 38.480 38.480 37.756 0.724 RESID 157 (I): H 8.705 8.705 8.136 0.569 RESID 158 (Q): N 119.975 119.975 120.326 -0.351 RESID 158 (Q): HA 3.956 3.956 3.923 0.033 RESID 158 (Q): C 178.730 178.730 178.319 0.411 RESID 158 (Q): CA 60.700 60.700 59.338 1.362 RESID 158 (Q): CB 28.482 28.482 28.280 0.202 RESID 158 (Q): H 8.262 8.262 8.646 -0.384 RESID 159 (S): N 115.466 115.466 114.431 1.035 RESID 159 (S): HA 4.446 4.446 4.285 0.161 RESID 159 (S): C 177.320 177.320 177.053 0.267 RESID 159 (S): CA 63.500 63.500 61.787 1.713 RESID 159 (S): CB 63.818 63.818 62.855 0.963 RESID 159 (S): H 8.440 8.440 7.908 0.532 RESID 160 (W): N 126.784 126.784 125.071 1.713 RESID 160 (W): HA 4.454 4.454 4.413 0.041 RESID 160 (W): C 177.934 177.934 177.715 0.219 RESID 160 (W): CA 62.745 62.745 62.272 0.473 RESID 160 (W): CB 29.350 29.350 29.258 0.093 RESID 160 (W): H 9.243 9.243 7.708 1.535 RESID 161 (C): N 116.395 116.395 118.151 -1.756 RESID 161 (C): HA 3.886 3.886 3.763 0.123 RESID 161 (C): C 176.245 176.245 177.084 -0.839 RESID 161 (C): CA 65.300 65.300 64.575 0.726 RESID 161 (C): CB 27.723 27.723 27.200 0.523 RESID 161 (C): H 8.845 8.845 9.009 -0.164 RESID 162 (E): N 118.030 118.030 119.477 -1.447 RESID 162 (E): HA 3.920 3.920 3.867 0.053 RESID 162 (E): C 178.700 178.700 178.734 -0.034 RESID 162 (E): CA 59.800 59.800 59.542 0.258 RESID 162 (E): CB 29.500 29.500 29.252 0.248 RESID 163 (Q): N 120.650 120.650 119.540 1.110 RESID 163 (Q): HA 4.173 4.173 4.042 0.131 RESID 163 (Q): C 179.700 179.700 178.472 1.228 RESID 163 (Q): CA 59.688 59.688 58.959 0.729 RESID 163 (Q): CB 28.900 28.900 28.790 0.111 RESID 163 (Q): H 8.148 8.148 7.692 0.456 RESID 164 (I): N 114.836 114.836 117.152 -2.316 RESID 164 (I): HA 4.060 4.060 3.615 0.445 RESID 164 (I): C 178.676 178.676 177.651 1.025 RESID 164 (I): CA 66.160 66.160 64.429 1.731 RESID 164 (I): CB 37.630 37.630 37.275 0.355 RESID 164 (I): H 8.958 8.958 8.259 0.699 RESID 165 (L): N 123.700 123.700 119.508 4.192 RESID 165 (L): HA 4.100 4.100 4.028 0.072 RESID 165 (L): C 180.548 180.548 178.375 2.173 RESID 165 (L): CA 58.150 58.150 58.294 -0.144 RESID 165 (L): CB 41.130 41.130 41.458 -0.328 RESID 165 (L): H 7.830 7.830 7.804 0.025 RESID 166 (N): N 120.160 120.160 118.547 1.613 RESID 166 (N): HA 4.570 4.570 4.371 0.199 RESID 166 (N): C 175.690 175.690 177.372 -1.682 RESID 166 (N): CA 55.946 55.946 56.923 -0.977 RESID 166 (N): CB 38.480 38.480 38.338 0.142 RESID 166 (N): H 7.706 7.706 7.750 -0.044 RESID 167 (E): N 121.286 121.286 121.138 0.148 RESID 167 (E): HA 4.104 4.104 4.041 0.063 RESID 167 (E): C 180.520 180.520 179.344 1.176 RESID 167 (E): CA 59.920 59.920 59.208 0.712 RESID 167 (E): CB 30.925 30.925 29.717 1.208 RESID 168 (M): N 118.622 118.622 115.678 2.944 RESID 168 (M): HA 3.996 3.996 4.300 -0.304 RESID 168 (M): C 176.856 176.856 177.804 -0.948 RESID 168 (M): CA 59.500 59.500 58.754 0.746 RESID 168 (M): CB 33.700 33.700 32.655 1.045 RESID 168 (M): H 8.723 8.723 8.381 0.342 RESID 169 (A): N 121.760 121.760 123.617 -1.857 RESID 169 (A): HA 4.156 4.156 4.296 -0.140 RESID 169 (A): C 179.790 179.790 179.809 -0.019 RESID 169 (A): CA 54.800 54.800 54.463 0.337 RESID 169 (A): CB 18.220 18.220 18.656 -0.436 RESID 169 (A): H 7.494 7.494 7.742 -0.248 RESID 170 (E): N 116.970 116.970 117.949 -0.979 RESID 170 (E): HA 4.091 4.091 4.006 0.085 RESID 170 (E): C 177.745 177.745 178.297 -0.552 RESID 170 (E): CA 58.000 58.000 58.832 -0.832 RESID 170 (E): CB 29.730 29.730 29.564 0.166 RESID 171 (H): N 118.150 118.150 117.157 0.993 RESID 171 (H): HA 4.470 4.470 4.349 0.121 RESID 171 (H): C 175.848 175.848 176.203 -0.355 RESID 171 (H): CA 57.600 57.600 58.250 -0.650 RESID 171 (H): CB 30.800 30.800 29.946 0.854 RESID 171 (H): H 7.717 7.717 7.911 -0.194 RESID 172 (Y): N 119.483 119.483 118.085 1.398 RESID 172 (Y): HA 4.591 4.591 4.372 0.218 RESID 172 (Y): C 174.590 174.590 176.242 -1.652 RESID 172 (Y): CA 57.813 57.813 58.535 -0.722 RESID 172 (Y): CB 38.900 38.900 38.689 0.211 RESID 172 (Y): H 7.778 7.778 7.609 0.169 N HA C CA CB H RESID 3 (M): 3.689 0.405 -1.454 0.111 -1.502 -0.393 RESID 4 (G): 6.020 ----- -1.413 -0.294 ----- 0.208 RESID 5 (L): 4.885 1.104 1.082 -0.133 1.113 0.760 RESID 6 (F): 1.029 0.372 1.200 0.762 -0.342 0.152 RESID 7 (Y): 0.982 0.733 -2.779 -0.954 0.974 0.596 RESID 8 (G): -0.773 ----- -2.976 -0.132 ----- -1.995 RESID 9 (S): 1.631 ----- -1.747 -2.221 ----- 1.033 RESID 17 (A): ----- -0.288 -1.562 -0.195 -0.027 0.490 RESID 18 (A): -1.514 -0.276 -0.404 -0.324 -0.193 -1.136 RESID 19 (E): -1.151 -0.445 -0.470 0.314 0.129 ----- RESID 20 (K): -0.130 0.264 -3.908 -2.138 0.625 ----- RESID 21 (I): ----- -0.265 -0.288 0.033 -0.012 -0.373 RESID 22 (R): 0.703 -0.444 -1.026 0.409 -0.614 ----- RESID 23 (D): -1.071 -0.107 -0.156 0.296 -0.538 ----- RESID 24 (I): 1.654 -0.116 0.428 0.284 0.246 0.207 RESID 25 (I): 3.348 -0.203 0.049 2.602 -1.021 0.479 RESID 26 (G): 4.090 ----- 1.497 -0.156 ----- 0.147 RESID 27 (P): ----- -0.151 0.174 0.737 -0.111 ----- RESID 28 (E): -0.656 0.048 -0.101 -0.384 -0.579 ----- RESID 29 (L): 6.330 -0.053 -0.185 0.671 0.835 0.496 RESID 30 (V): -1.766 0.045 -1.614 -1.065 1.371 -0.101 RESID 31 (T): 3.706 -0.381 -0.548 0.826 -0.895 -0.799 RESID 32 (L): 0.485 0.184 0.215 -0.406 0.732 -0.048 RESID 33 (H): -2.265 -0.207 -1.959 1.014 0.807 0.232 RESID 34 (N): 3.582 -0.004 2.616 -1.619 0.513 0.278 RESID 35 (L): 3.722 0.258 -0.745 0.169 1.091 0.430 RESID 36 (K): 2.078 -0.110 -0.654 1.225 0.448 ----- RESID 37 (D): -1.377 0.142 -0.865 -0.481 2.244 ----- RESID 38 (D): 3.411 -0.036 0.216 -0.169 -2.012 ----- RESID 39 (S): -1.305 -0.179 0.908 -1.876 1.425 -0.276 RESID 40 (P): ----- -0.419 -1.391 -0.936 -0.397 ----- RESID 41 (K): 2.776 -0.271 1.005 -0.321 0.784 ----- RESID 42 (L): -2.216 0.010 -0.044 -0.134 0.960 0.065 RESID 43 (M): 2.177 -0.374 -0.434 1.417 0.849 0.060 RESID 44 (E): -7.735 -0.348 -0.899 0.387 0.360 ----- RESID 45 (Q): -1.870 0.192 -1.060 -1.067 -0.390 -0.009 RESID 46 (Y): 0.214 0.209 -1.212 0.351 3.414 -0.487 RESID 47 (D): -0.305 0.033 -0.683 -0.615 1.308 ----- RESID 48 (V): 1.339 0.040 0.168 -0.764 0.613 -0.404 RESID 49 (L): 2.679 0.279 0.089 -0.774 -1.690 0.495 RESID 50 (I): 1.287 0.869 1.377 -0.468 -1.452 0.346 RESID 51 (L): -0.361 2.014 -0.894 -0.062 -0.350 0.427 RESID 52 (G): -2.178 ----- 2.680 0.321 ----- 0.919 RESID 53 (I): 3.292 -0.448 1.544 -2.160 0.535 1.128 RESID 54 (P): ----- 0.159 -0.886 0.604 0.787 ----- RESID 55 (T): -4.966 0.129 0.749 0.536 0.747 -0.718 RESID 56 (W): 6.262 ----- ----- -1.712 ----- 0.747 RESID 58 (F): ----- 0.510 1.836 -4.380 3.041 ----- RESID 59 (G): 3.352 ----- ----- 0.756 ----- 0.183 RESID 60 (E): ----- ----- 0.276 ----- ----- ----- RESID 61 (I): -0.157 0.705 ----- -0.016 0.951 0.236 RESID 62 (Q): ----- ----- ----- ----- 0.891 ----- RESID 63 (E): ----- 0.090 -1.134 0.468 0.037 ----- RESID 64 (D): 1.404 0.093 1.404 0.906 0.437 ----- RESID 65 (W): -0.380 -0.316 0.955 1.363 -1.692 -0.388 RESID 66 (E): 0.213 -0.344 0.043 0.349 -0.564 ----- RESID 67 (A): -2.719 0.056 0.516 -0.329 -0.032 -0.802 RESID 68 (V): -3.740 0.461 -0.675 -3.631 0.152 -0.383 RESID 69 (W): 1.915 -0.225 1.575 -1.329 2.148 0.324 RESID 70 (D): -2.502 -0.051 0.564 -0.558 -1.421 ----- RESID 71 (Q): 2.863 -0.127 1.031 0.398 -0.927 -0.083 RESID 72 (L): -2.506 -0.162 0.282 0.065 0.043 -0.496 RESID 73 (D): -1.966 -0.312 0.627 1.233 -1.588 ----- RESID 74 (D): -2.753 0.115 -0.813 -1.063 0.297 ----- RESID 75 (L): -2.035 0.145 0.534 -0.912 1.446 -0.533 RESID 76 (N): 2.867 0.124 0.652 -1.290 -1.769 0.788 RESID 77 (L): -0.342 -0.250 -1.131 -1.060 0.037 0.154 RESID 78 (E): -0.459 -0.235 0.544 0.759 -0.018 ----- RESID 79 (G): 0.035 ----- 0.726 -0.118 ----- -0.212 RESID 80 (K): 0.502 -0.152 -0.908 1.210 -0.871 ----- RESID 81 (I): 1.581 0.376 -0.647 -1.521 0.246 -0.626 RESID 82 (V): 2.079 0.154 -1.893 -0.197 0.158 -0.276 RESID 83 (A): 0.717 -0.168 -0.328 0.126 1.899 0.078 RESID 84 (L): 1.665 0.329 -0.362 -0.479 -0.439 1.762 RESID 85 (Y): -3.188 -0.326 -1.022 0.153 1.786 0.549 RESID 86 (G): 1.347 ----- -0.642 0.072 ----- 0.396 RESID 87 (L): 0.762 0.416 3.092 0.222 0.540 -1.668 RESID 88 (G): -0.511 ----- -0.078 2.385 ----- -0.104 RESID 89 (D): 3.596 -0.155 0.830 -1.220 -1.687 ----- RESID 90 (Q): 1.476 -0.894 -3.453 2.717 -0.950 0.040 RESID 91 (L): -3.714 0.331 0.668 -1.122 -0.476 -1.784 RESID 92 (G): 5.179 ----- 1.230 2.249 ----- 0.320 RESID 93 (Y): -0.906 1.231 1.972 -1.904 2.159 -0.667 RESID 94 (G): 8.570 ----- 2.437 4.220 ----- 0.106 RESID 95 (E): 2.464 -0.323 -2.858 -0.902 -2.470 ----- RESID 96 (W): 0.156 0.342 0.816 2.059 0.780 0.213 RESID 97 (F): 1.091 0.467 ----- -1.138 1.916 -0.665 RESID 98 (L): ----- -0.027 -0.203 0.846 -0.516 0.346 RESID 99 (D): 3.477 -0.319 1.869 1.978 -0.776 ----- RESID 100 (A): -1.979 -0.310 -0.746 0.571 1.405 0.788 RESID 101 (L): -1.658 -0.285 0.407 0.579 1.027 -1.151 RESID 102 (G): -1.508 ----- 0.127 0.610 ----- -0.100 RESID 103 (M): -1.065 -0.114 1.267 -0.034 -0.442 0.952 RESID 104 (L): 3.076 -0.039 -1.039 0.544 0.590 0.552 RESID 105 (H): -0.649 -0.191 0.654 0.316 -0.950 -0.208 RESID 106 (D): 0.960 0.001 1.066 0.684 -0.649 ----- RESID 107 (K): 1.941 0.035 -0.895 -0.374 -0.716 ----- RESID 108 (L): -2.655 -0.237 0.195 -0.603 -0.439 -0.068 RESID 109 (S): 1.283 0.067 0.149 0.861 -0.365 0.365 RESID 110 (T): -0.520 0.248 -0.121 -1.435 -0.220 -0.487 RESID 111 (K): -0.706 0.084 0.207 0.089 -1.454 ----- RESID 112 (G): -0.271 ----- 1.930 1.612 ----- 0.707 RESID 113 (V): -0.757 0.142 -0.263 -1.895 0.302 -0.186 RESID 114 (K): 1.912 0.127 0.078 0.241 -2.085 ----- RESID 115 (F): 1.422 0.082 1.011 2.076 0.418 0.167 RESID 116 (V): -0.551 0.078 -0.579 -1.601 -0.391 -0.065 RESID 117 (G): -1.817 ----- 1.120 1.801 ----- 0.408 RESID 118 (Y): 0.682 0.396 2.380 -2.663 -2.650 0.499 RESID 119 (W): 2.433 0.929 -0.366 -0.219 2.352 -0.507 RESID 120 (P): ----- 0.139 0.002 0.634 -0.005 ----- RESID 121 (T): -5.454 1.035 1.201 -2.146 1.038 -1.024 RESID 122 (E): 2.754 0.211 -0.142 0.427 0.173 ----- RESID 123 (G): 2.659 ----- -0.135 -0.099 ----- 0.305 RESID 124 (Y): -1.114 0.536 -0.195 -1.285 1.095 0.155 RESID 125 (E): 1.552 0.099 -2.054 0.544 0.466 ----- RESID 126 (F): -0.732 -0.341 -0.251 0.370 -0.560 -0.371 RESID 127 (T): -6.683 0.150 0.092 -0.460 0.961 -1.414 RESID 128 (S): -2.726 0.101 1.748 -3.750 1.669 -0.724 RESID 129 (P): ----- 0.039 0.879 -1.480 -0.320 ----- RESID 130 (K): 2.259 0.049 0.808 0.876 -0.400 ----- RESID 131 (P): ----- 0.119 -1.383 1.623 0.878 ----- RESID 132 (V): 1.546 0.033 -0.292 0.333 -0.692 -0.736 RESID 133 (I): 3.075 -0.110 -0.408 0.309 1.959 0.888 RESID 134 (A): -1.326 0.009 1.718 -0.178 0.030 -0.028 RESID 135 (D): 0.257 -0.075 0.366 0.428 -0.271 ----- RESID 136 (G): -1.349 ----- 0.593 0.081 ----- -0.489 RESID 137 (Q): 0.339 -0.557 1.481 1.504 -1.265 -0.391 RESID 138 (L): -0.323 0.091 -1.730 0.349 2.087 -0.048 RESID 139 (F): -3.593 0.852 3.045 -1.750 5.688 1.347 RESID 140 (V): -1.989 1.080 -1.735 -0.883 0.378 0.703 RESID 141 (G): 2.686 ----- -1.266 1.103 ----- -0.134 RESID 142 (L): -1.828 0.634 ----- 1.052 -4.895 -0.751 RESID 143 (A): ----- 0.356 -0.126 -0.872 4.602 ----- RESID 144 (L): 2.545 0.371 -0.157 -1.045 0.273 1.090 RESID 145 (D): -2.336 0.295 -0.083 0.096 1.179 ----- RESID 147 (T): ----- -0.095 -0.434 0.784 0.733 0.728 RESID 148 (N): -2.572 0.216 0.580 -1.258 1.246 0.385 RESID 149 (Q): 0.418 0.459 2.674 -1.014 1.749 -0.683 RESID 150 (Y): -0.298 0.524 2.428 -2.445 1.616 0.417 RESID 151 (D): 1.321 ----- ----- 0.626 1.329 ----- RESID 152 (L): ----- 0.008 0.267 -0.156 0.820 ----- RESID 153 (S): -1.092 -0.205 ----- 0.678 0.346 -0.354 RESID 154 (D): 0.914 -0.123 ----- 1.437 -0.902 ----- RESID 155 (E): ----- 0.152 0.490 -0.042 -0.196 ----- RESID 156 (R): 2.058 -0.018 -2.036 0.885 1.203 ----- RESID 157 (I): -2.061 -0.233 0.291 1.098 0.724 0.569 RESID 158 (Q): -0.351 0.033 0.411 1.362 0.202 -0.384 RESID 159 (S): 1.035 0.161 0.267 1.713 0.963 0.532 RESID 160 (W): 1.713 0.041 0.219 0.473 0.093 1.535 RESID 161 (C): -1.756 0.123 -0.839 0.726 0.523 -0.164 RESID 162 (E): -1.447 0.053 -0.034 0.258 0.248 ----- RESID 163 (Q): 1.110 0.131 1.228 0.729 0.111 0.456 RESID 164 (I): -2.316 0.445 1.025 1.731 0.355 0.699 RESID 165 (L): 4.192 0.072 2.173 -0.144 -0.328 0.025 RESID 166 (N): 1.613 0.199 -1.682 -0.977 0.142 -0.044 RESID 167 (E): 0.148 0.063 1.176 0.712 1.208 ----- RESID 168 (M): 2.944 -0.304 -0.948 0.746 1.045 0.342 RESID 169 (A): -1.857 -0.140 -0.019 0.337 -0.436 -0.248 RESID 170 (E): -0.979 0.085 -0.552 -0.832 0.166 ----- RESID 171 (H): 0.993 0.121 -0.355 -0.650 0.854 -0.194 RESID 172 (Y): 1.398 0.218 -1.652 -0.722 0.211 0.169 DATA CS_STAT_INFO N RMS: 2.542 ppm Count: 145 Average Difference: -0.386 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 173 Average Difference: -0.075 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 153 Average Difference: -0.049 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 160 Average Difference: 0.022 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 143 Average Difference: -0.251 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 113 Average Difference: -0.042 +/- 0.655 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 119.324 3.642 RESID 2 (N): HA 5.175 5.175 5.108 0.067 RESID 2 (N): C 175.200 175.200 173.161 2.039 RESID 2 (N): CA 52.920 52.920 52.372 0.548 RESID 2 (N): CB 40.000 40.000 41.587 -1.587 RESID 2 (N): H 9.392 9.392 8.284 1.108 RESID 3 (M): N 120.660 120.660 116.991 3.669 RESID 3 (M): HA 5.565 5.565 5.270 0.295 RESID 3 (M): C 174.200 174.200 175.504 -1.304 RESID 3 (M): CA 54.550 54.550 54.520 0.030 RESID 3 (M): CB 34.100 34.100 36.716 -2.616 RESID 3 (M): H 8.745 8.745 9.137 -0.392 RESID 4 (G): N 115.792 115.792 109.707 6.085 RESID 4 (G): C 170.444 170.444 171.383 -0.939 RESID 4 (G): CA 42.887 42.887 43.098 -0.211 RESID 4 (G): H 8.989 8.989 9.036 -0.047 RESID 5 (L): N 131.175 131.175 126.703 4.472 RESID 5 (L): HA 6.322 6.322 5.184 1.138 RESID 5 (L): C 175.700 175.700 174.283 1.417 RESID 5 (L): CA 53.320 53.320 53.113 0.207 RESID 5 (L): CB 44.700 44.700 44.047 0.653 RESID 5 (L): H 8.917 8.917 8.473 0.444 RESID 6 (F): N 125.990 125.990 123.934 2.056 RESID 6 (F): HA 5.738 5.738 5.138 0.600 RESID 6 (F): C 174.358 174.358 173.216 1.142 RESID 6 (F): CA 55.480 55.480 55.106 0.374 RESID 6 (F): CB 41.050 41.050 41.686 -0.636 RESID 6 (F): H 9.225 9.225 8.975 0.250 RESID 7 (Y): N 118.040 118.040 117.463 0.577 RESID 7 (Y): HA 5.929 5.929 5.558 0.371 RESID 7 (Y): C 171.690 171.690 174.490 -2.800 RESID 7 (Y): CA 55.460 55.460 56.470 -1.010 RESID 7 (Y): CB 40.800 40.800 40.578 0.222 RESID 7 (Y): H 8.235 8.235 8.168 0.067 RESID 8 (G): N 106.640 106.640 106.970 -0.330 RESID 8 (G): C 171.682 171.682 174.698 -3.016 RESID 8 (G): CA 44.050 44.050 44.933 -0.883 RESID 8 (G): H 6.996 6.996 8.957 -1.961 RESID 9 (S): N 118.164 118.164 120.683 -2.519 RESID 9 (S): C 174.560 174.560 175.535 -0.975 RESID 9 (S): CA 57.140 57.140 58.988 -1.848 RESID 9 (S): H 9.680 9.680 9.285 0.395 RESID 17 (A): HA 3.630 3.630 3.815 -0.185 RESID 17 (A): C 177.740 177.740 179.190 -1.450 RESID 17 (A): CA 54.900 54.900 55.050 -0.150 RESID 17 (A): CB 17.790 17.790 17.777 0.013 RESID 17 (A): H 8.055 8.055 7.349 0.706 RESID 18 (A): N 120.026 120.026 121.097 -1.071 RESID 18 (A): HA 3.713 3.713 3.803 -0.090 RESID 18 (A): C 179.040 179.040 179.611 -0.571 RESID 18 (A): CA 54.860 54.860 54.950 -0.090 RESID 18 (A): CB 18.200 18.200 17.851 0.349 RESID 18 (A): H 7.015 7.015 8.212 -1.197 RESID 19 (E): N 116.656 116.656 118.466 -1.810 RESID 19 (E): HA 3.580 3.580 3.904 -0.324 RESID 19 (E): C 178.487 178.487 179.227 -0.740 RESID 19 (E): CA 59.670 59.670 59.885 -0.215 RESID 19 (E): CB 29.400 29.400 29.566 -0.166 RESID 20 (K): N 120.100 120.100 119.673 0.427 RESID 20 (K): HA 4.346 4.346 4.052 0.294 RESID 20 (K): C 175.330 175.330 179.105 -3.775 RESID 20 (K): CA 57.100 57.100 59.296 -2.196 RESID 20 (K): CB 33.000 33.000 32.479 0.521 RESID 21 (I): HA 3.465 3.465 3.610 -0.145 RESID 21 (I): C 177.680 177.680 177.878 -0.198 RESID 21 (I): CA 65.640 65.640 65.766 -0.126 RESID 21 (I): CB 38.030 38.030 37.781 0.249 RESID 21 (I): H 8.220 8.220 8.555 -0.335 RESID 22 (R): N 119.433 119.433 119.720 -0.287 RESID 22 (R): HA 3.550 3.550 3.897 -0.347 RESID 22 (R): C 177.268 177.268 178.260 -0.992 RESID 22 (R): CA 59.760 59.760 59.697 0.063 RESID 22 (R): CB 28.900 28.900 29.913 -1.013 RESID 23 (D): N 118.945 118.945 119.610 -0.665 RESID 23 (D): HA 4.342 4.342 4.439 -0.097 RESID 23 (D): C 178.470 178.470 178.871 -0.401 RESID 23 (D): CA 57.450 57.450 57.251 0.199 RESID 23 (D): CB 40.370 40.370 40.863 -0.493 RESID 24 (I): N 121.200 121.200 119.269 1.931 RESID 24 (I): HA 3.734 3.734 3.799 -0.065 RESID 24 (I): C 178.297 178.297 177.874 0.423 RESID 24 (I): CA 64.500 64.500 64.662 -0.162 RESID 24 (I): CB 38.740 38.740 38.449 0.291 RESID 24 (I): H 8.160 8.160 8.032 0.128 RESID 25 (I): N 121.166 121.166 117.732 3.434 RESID 25 (I): HA 3.643 3.643 3.905 -0.262 RESID 25 (I): C 176.825 176.825 176.636 0.189 RESID 25 (I): CA 65.890 65.890 63.090 2.800 RESID 25 (I): CB 37.750 37.750 38.933 -1.183 RESID 25 (I): H 8.480 8.480 8.025 0.455 RESID 26 (G): N 109.050 109.050 105.057 3.993 RESID 26 (G): C 173.800 173.800 172.575 1.225 RESID 26 (G): CA 44.400 44.400 44.475 -0.075 RESID 26 (G): H 7.945 7.945 7.685 0.260 RESID 27 (P): HA 4.363 4.363 4.461 -0.098 RESID 27 (P): C 177.157 177.157 176.964 0.193 RESID 27 (P): CA 64.530 64.530 63.794 0.736 RESID 27 (P): CB 32.000 32.000 32.093 -0.093 RESID 28 (E): N 116.510 116.510 116.900 -0.390 RESID 28 (E): HA 4.260 4.260 4.235 0.025 RESID 28 (E): C 177.000 177.000 177.016 -0.016 RESID 28 (E): CA 57.680 57.680 57.789 -0.109 RESID 28 (E): CB 28.620 28.620 29.197 -0.577 RESID 29 (L): N 120.334 120.334 112.217 8.117 RESID 29 (L): HA 4.650 4.650 4.762 -0.112 RESID 29 (L): C 175.676 175.676 175.187 0.489 RESID 29 (L): CA 55.924 55.924 54.995 0.929 RESID 29 (L): CB 44.880 44.880 44.238 0.642 RESID 29 (L): H 7.924 7.924 7.556 0.368 RESID 30 (V): N 118.900 118.900 120.491 -1.591 RESID 30 (V): HA 4.639 4.639 4.901 -0.262 RESID 30 (V): C 174.368 174.368 176.053 -1.685 RESID 30 (V): CA 61.110 61.110 60.679 0.431 RESID 30 (V): CB 34.500 34.500 33.823 0.677 RESID 30 (V): H 7.486 7.486 7.584 -0.098 RESID 31 (T): N 124.000 124.000 119.798 4.202 RESID 31 (T): HA 4.331 4.331 4.742 -0.411 RESID 31 (T): C 172.670 172.670 172.917 -0.247 RESID 31 (T): CA 61.784 61.784 61.310 0.474 RESID 31 (T): CB 70.483 70.483 71.068 -0.585 RESID 31 (T): H 7.947 7.947 8.279 -0.332 RESID 32 (L): N 127.408 127.408 125.953 1.455 RESID 32 (L): HA 4.637 4.637 4.844 -0.207 RESID 32 (L): C 176.425 176.425 177.612 -1.187 RESID 32 (L): CA 54.760 54.760 54.376 0.384 RESID 32 (L): CB 43.809 43.809 42.871 0.938 RESID 32 (L): H 8.614 8.614 8.883 -0.269 RESID 33 (H): N 120.230 120.230 123.156 -2.926 RESID 33 (H): HA 4.420 4.420 4.938 -0.518 RESID 33 (H): C 171.914 171.914 174.502 -2.588 RESID 33 (H): CA 55.300 55.300 54.805 0.495 RESID 33 (H): CB 32.050 32.050 31.998 0.052 RESID 33 (H): H 9.130 9.130 8.895 0.235 RESID 34 (N): N 123.987 123.987 119.948 4.039 RESID 34 (N): HA 3.600 3.600 4.776 -1.176 RESID 34 (N): C 177.930 177.930 174.734 3.196 RESID 34 (N): CA 51.730 51.730 51.897 -0.167 RESID 34 (N): CB 38.747 38.747 39.562 -0.814 RESID 34 (N): H 8.759 8.759 9.372 -0.613 RESID 35 (L): N 128.751 128.751 125.790 2.961 RESID 35 (L): HA 4.290 4.290 4.495 -0.205 RESID 35 (L): C 177.363 177.363 177.888 -0.525 RESID 35 (L): CA 56.550 56.550 56.131 0.419 RESID 35 (L): CB 42.762 42.762 41.818 0.944 RESID 35 (L): H 8.758 8.758 8.463 0.295 RESID 36 (K): N 120.870 120.870 118.713 2.157 RESID 36 (K): HA 3.933 3.933 4.192 -0.259 RESID 36 (K): C 176.540 176.540 176.557 -0.017 RESID 36 (K): CA 59.260 59.260 57.781 1.479 RESID 36 (K): CB 32.800 32.800 32.573 0.227 RESID 37 (D): N 115.288 115.288 118.348 -3.060 RESID 37 (D): HA 4.747 4.747 4.661 0.086 RESID 37 (D): C 175.500 175.500 175.944 -0.444 RESID 37 (D): CA 54.805 54.805 54.500 0.305 RESID 37 (D): CB 44.650 44.650 42.746 1.904 RESID 38 (D): N 121.550 121.550 118.980 2.570 RESID 38 (D): HA 4.865 4.865 4.896 -0.031 RESID 38 (D): C 174.895 174.895 175.627 -0.732 RESID 38 (D): CA 52.840 52.840 52.905 -0.065 RESID 38 (D): CB 42.240 42.240 42.916 -0.676 RESID 39 (S): N 115.170 115.170 115.122 0.048 RESID 39 (S): HA 4.600 4.600 4.663 -0.063 RESID 39 (S): C 174.930 174.930 174.512 0.418 RESID 39 (S): CA 54.786 54.786 55.581 -0.796 RESID 39 (S): CB 64.840 64.840 63.653 1.187 RESID 39 (S): H 8.330 8.330 8.415 -0.085 RESID 40 (P): HA 4.000 4.000 4.212 -0.212 RESID 40 (P): C 176.620 176.620 178.287 -1.667 RESID 40 (P): CA 63.870 63.870 64.473 -0.603 RESID 40 (P): CB 31.360 31.360 31.942 -0.581 RESID 41 (K): N 120.913 120.913 118.362 2.551 RESID 41 (K): HA 3.896 3.896 4.050 -0.154 RESID 41 (K): C 179.580 179.580 178.956 0.624 RESID 41 (K): CA 58.000 58.000 58.935 -0.936 RESID 41 (K): CB 32.100 32.100 31.121 0.979 RESID 42 (L): N 118.206 118.206 119.972 -1.766 RESID 42 (L): HA 4.025 4.025 3.984 0.041 RESID 42 (L): C 178.630 178.630 178.559 0.071 RESID 42 (L): CA 57.030 57.030 57.563 -0.533 RESID 42 (L): CB 41.820 41.820 41.412 0.408 RESID 42 (L): H 7.598 7.598 8.049 -0.451 RESID 43 (M): N 118.913 118.913 116.974 1.939 RESID 43 (M): HA 3.760 3.760 4.354 -0.594 RESID 43 (M): C 177.710 177.710 178.630 -0.920 RESID 43 (M): CA 59.864 59.864 58.846 1.018 RESID 43 (M): CB 32.680 32.680 31.999 0.681 RESID 43 (M): H 8.180 8.180 8.101 0.079 RESID 44 (E): N 110.906 110.906 119.591 -8.685 RESID 44 (E): HA 3.732 3.732 4.058 -0.326 RESID 44 (E): C 178.120 178.120 179.117 -0.997 RESID 44 (E): CA 59.450 59.450 59.340 0.110 RESID 44 (E): CB 29.800 29.800 29.174 0.626 RESID 45 (Q): N 115.770 115.770 116.894 -1.124 RESID 45 (Q): HA 4.190 4.190 4.077 0.113 RESID 45 (Q): C 175.480 175.480 176.710 -1.230 RESID 45 (Q): CA 56.100 56.100 56.919 -0.819 RESID 45 (Q): CB 28.490 28.490 29.101 -0.611 RESID 45 (Q): H 7.517 7.517 7.673 -0.156 RESID 46 (Y): N 117.840 117.840 118.533 -0.693 RESID 46 (Y): HA 4.660 4.660 4.603 0.057 RESID 46 (Y): C 175.480 175.480 176.445 -0.965 RESID 46 (Y): CA 58.827 58.827 58.643 0.184 RESID 46 (Y): CB 41.720 41.720 38.760 2.960 RESID 46 (Y): H 6.955 6.955 7.536 -0.581 RESID 47 (D): N 121.540 121.540 122.845 -1.305 RESID 47 (D): HA 4.696 4.696 4.639 0.057 RESID 47 (D): C 175.677 175.677 175.844 -0.167 RESID 47 (D): CA 56.812 56.812 57.691 -0.879 RESID 47 (D): CB 42.978 42.978 41.860 1.118 RESID 48 (V): N 118.666 118.666 117.223 1.443 RESID 48 (V): HA 5.057 5.057 4.851 0.206 RESID 48 (V): C 174.180 174.180 174.516 -0.336 RESID 48 (V): CA 60.000 60.000 61.428 -1.428 RESID 48 (V): CB 36.200 36.200 34.246 1.954 RESID 48 (V): H 7.631 7.631 8.188 -0.557 RESID 49 (L): N 128.300 128.300 126.547 1.753 RESID 49 (L): HA 5.600 5.600 5.436 0.164 RESID 49 (L): C 174.810 174.810 174.906 -0.096 RESID 49 (L): CA 52.230 52.230 53.257 -1.026 RESID 49 (L): CB 45.400 45.400 46.853 -1.454 RESID 49 (L): H 9.469 9.469 9.040 0.429 RESID 50 (I): N 124.400 124.400 124.134 0.266 RESID 50 (I): HA 5.650 5.650 4.593 1.057 RESID 50 (I): C 175.286 175.286 173.795 1.491 RESID 50 (I): CA 59.900 59.900 60.442 -0.542 RESID 50 (I): CB 40.200 40.200 41.323 -1.123 RESID 50 (I): H 9.213 9.213 9.031 0.182 RESID 51 (L): N 127.410 127.410 128.253 -0.843 RESID 51 (L): HA 6.070 6.070 4.008 2.062 RESID 51 (L): C 174.540 174.540 175.328 -0.788 RESID 51 (L): CA 52.950 52.950 53.147 -0.197 RESID 51 (L): CB 43.190 43.190 43.080 0.110 RESID 51 (L): H 9.256 9.256 8.818 0.438 RESID 52 (G): N 108.290 108.290 111.351 -3.061 RESID 52 (G): C 174.330 174.330 171.638 2.692 RESID 52 (G): CA 44.040 44.040 43.066 0.973 RESID 52 (G): H 8.949 8.949 8.309 0.640 RESID 53 (I): N 124.912 124.912 121.641 3.271 RESID 53 (I): HA 4.175 4.175 4.354 -0.179 RESID 53 (I): C 174.470 174.470 172.710 1.760 RESID 53 (I): CA 55.850 55.850 58.169 -2.319 RESID 53 (I): CB 42.800 42.800 41.951 0.849 RESID 53 (I): H 8.612 8.612 7.631 0.981 RESID 54 (P): HA 4.812 4.812 4.499 0.313 RESID 54 (P): C 174.565 174.565 175.713 -1.148 RESID 54 (P): CA 61.850 61.850 62.504 -0.654 RESID 54 (P): CB 32.400 32.400 31.984 0.416 RESID 55 (T): N 116.040 116.040 119.679 -3.639 RESID 55 (T): HA 4.522 4.522 4.789 -0.267 RESID 55 (T): C 173.990 173.990 172.990 1.000 RESID 55 (T): CA 62.845 62.845 61.879 0.966 RESID 55 (T): CB 70.795 70.795 70.378 0.417 RESID 55 (T): H 7.663 7.663 8.314 -0.651 RESID 56 (W): N 130.540 130.540 125.973 4.567 RESID 56 (W): CA 54.800 54.800 56.432 -1.633 RESID 56 (W): H 9.075 9.075 8.980 0.095 RESID 58 (F): HA 4.540 4.540 4.318 0.222 RESID 58 (F): C 177.070 177.070 176.334 0.736 RESID 58 (F): CA 55.460 55.460 57.438 -1.978 RESID 58 (F): CB 41.200 41.200 38.282 2.918 RESID 59 (G): N 109.796 109.796 104.067 5.729 RESID 59 (G): CA 45.763 45.763 45.602 0.161 RESID 59 (G): H 8.392 8.392 7.443 0.949 RESID 60 (E): C 175.660 175.660 175.662 -0.002 RESID 61 (I): N 122.380 122.380 122.458 -0.078 RESID 61 (I): HA 4.440 4.440 3.564 0.876 RESID 61 (I): CA 62.100 62.100 61.784 0.316 RESID 61 (I): CB 38.750 38.750 36.196 2.554 RESID 61 (I): H 8.436 8.436 8.265 0.171 RESID 62 (Q): CB 30.570 30.570 29.398 1.172 RESID 63 (E): HA 4.030 4.030 3.980 0.050 RESID 63 (E): C 177.134 177.134 178.121 -0.987 RESID 63 (E): CA 60.520 60.520 60.114 0.407 RESID 63 (E): CB 29.650 29.650 29.639 0.011 RESID 64 (D): N 119.630 119.630 116.903 2.727 RESID 64 (D): HA 4.592 4.592 4.491 0.101 RESID 64 (D): C 178.680 178.680 176.795 1.885 RESID 64 (D): CA 57.823 57.823 55.971 1.852 RESID 64 (D): CB 41.100 41.100 40.100 1.000 RESID 65 (W): N 120.535 120.535 122.038 -1.503 RESID 65 (W): HA 4.325 4.325 4.626 -0.301 RESID 65 (W): C 178.684 178.684 177.837 0.847 RESID 65 (W): CA 60.500 60.500 60.108 0.392 RESID 65 (W): CB 30.100 30.100 31.913 -1.813 RESID 65 (W): H 7.416 7.416 7.732 -0.316 RESID 66 (E): N 120.760 120.760 121.085 -0.325 RESID 66 (E): HA 3.820 3.820 4.211 -0.391 RESID 66 (E): C 178.860 178.860 178.812 0.048 RESID 66 (E): CA 60.100 60.100 59.841 0.259 RESID 66 (E): CB 29.010 29.010 29.511 -0.501 RESID 67 (A): N 118.972 118.972 121.531 -2.559 RESID 67 (A): HA 4.247 4.247 4.217 0.030 RESID 67 (A): C 179.610 179.610 178.916 0.694 RESID 67 (A): CA 54.600 54.600 54.777 -0.177 RESID 67 (A): CB 18.788 18.788 18.793 -0.005 RESID 67 (A): H 7.690 7.690 8.561 -0.871 RESID 68 (V): N 107.530 107.530 111.214 -3.684 RESID 68 (V): HA 4.710 4.710 4.113 0.597 RESID 68 (V): C 176.800 176.800 176.676 0.124 RESID 68 (V): CA 60.060 60.060 62.934 -2.874 RESID 68 (V): CB 32.600 32.600 32.535 0.065 RESID 68 (V): H 7.240 7.240 7.400 -0.160 RESID 69 (W): N 126.960 126.960 124.328 2.632 RESID 69 (W): HA 4.182 4.182 4.050 0.132 RESID 69 (W): C 178.640 178.640 177.182 1.458 RESID 69 (W): CA 61.300 61.300 62.797 -1.497 RESID 69 (W): CB 31.570 31.570 29.468 2.102 RESID 69 (W): H 7.810 7.810 8.534 -0.724 RESID 70 (D): N 114.644 114.644 116.889 -2.245 RESID 70 (D): HA 4.519 4.519 4.208 0.311 RESID 70 (D): C 178.685 178.685 177.940 0.745 RESID 70 (D): CA 56.000 56.000 56.590 -0.591 RESID 70 (D): CB 39.810 39.810 41.035 -1.226 RESID 71 (Q): N 120.100 120.100 116.807 3.293 RESID 71 (Q): HA 4.190 4.190 4.262 -0.072 RESID 71 (Q): C 178.870 178.870 177.975 0.895 RESID 71 (Q): CA 57.617 57.617 57.168 0.449 RESID 71 (Q): CB 28.820 28.820 29.759 -0.939 RESID 71 (Q): H 7.980 7.980 7.855 0.125 RESID 72 (L): N 117.535 117.535 119.645 -2.110 RESID 72 (L): HA 3.797 3.797 3.932 -0.135 RESID 72 (L): C 178.308 178.308 178.084 0.224 RESID 72 (L): CA 57.340 57.340 57.455 -0.115 RESID 72 (L): CB 41.700 41.700 41.649 0.051 RESID 72 (L): H 7.435 7.435 8.242 -0.806 RESID 73 (D): N 115.534 115.534 117.385 -1.851 RESID 73 (D): HA 4.150 4.150 4.368 -0.218 RESID 73 (D): C 177.553 177.553 177.002 0.551 RESID 73 (D): CA 57.350 57.350 56.540 0.810 RESID 73 (D): CB 40.040 40.040 41.441 -1.401 RESID 74 (D): N 117.300 117.300 119.965 -2.665 RESID 74 (D): HA 4.706 4.706 4.466 0.240 RESID 74 (D): C 176.424 176.424 177.286 -0.862 RESID 74 (D): CA 54.170 54.170 55.564 -1.394 RESID 74 (D): CB 41.820 41.820 41.219 0.601 RESID 75 (L): N 118.500 118.500 120.677 -2.177 RESID 75 (L): HA 4.295 4.295 4.104 0.191 RESID 75 (L): C 176.800 176.800 176.435 0.365 RESID 75 (L): CA 54.400 54.400 55.295 -0.895 RESID 75 (L): CB 43.280 43.280 41.660 1.620 RESID 75 (L): H 6.966 6.966 7.838 -0.872 RESID 76 (N): N 123.040 123.040 122.210 0.830 RESID 76 (N): HA 4.862 4.862 4.623 0.239 RESID 76 (N): C 174.927 174.927 173.821 1.106 RESID 76 (N): CA 51.881 51.881 53.366 -1.485 RESID 76 (N): CB 37.510 37.510 37.809 -0.299 RESID 76 (N): H 9.882 9.882 8.931 0.951 RESID 77 (L): N 123.614 123.614 119.918 3.696 RESID 77 (L): HA 4.370 4.370 4.824 -0.454 RESID 77 (L): C 175.110 175.110 174.176 0.934 RESID 77 (L): CA 52.200 52.200 54.492 -2.292 RESID 77 (L): CB 42.786 42.786 44.463 -1.677 RESID 77 (L): H 8.700 8.700 7.549 1.151 RESID 78 (E): N 120.822 120.822 121.717 -0.895 RESID 78 (E): HA 3.900 3.900 5.013 -1.113 RESID 78 (E): C 178.670 178.670 177.091 1.579 RESID 78 (E): CA 58.700 58.700 54.779 3.921 RESID 78 (E): CB 29.467 29.467 33.139 -3.672 RESID 79 (G): N 113.160 113.160 112.139 1.021 RESID 79 (G): C 174.523 174.523 173.319 1.204 RESID 79 (G): CA 45.420 45.420 45.885 -0.465 RESID 79 (G): H 8.450 8.450 8.468 -0.018 RESID 80 (K): N 120.283 120.283 118.762 1.521 RESID 80 (K): HA 4.358 4.358 4.291 0.067 RESID 80 (K): C 175.304 175.304 175.613 -0.309 RESID 80 (K): CA 56.890 56.890 55.798 1.092 RESID 80 (K): CB 33.120 33.120 33.506 -0.386 RESID 81 (I): N 122.288 122.288 120.985 1.303 RESID 81 (I): HA 4.806 4.806 4.470 0.336 RESID 81 (I): C 174.750 174.750 175.361 -0.611 RESID 81 (I): CA 59.820 59.820 61.488 -1.668 RESID 81 (I): CB 38.850 38.850 38.117 0.733 RESID 81 (I): H 7.405 7.405 8.016 -0.611 RESID 82 (V): N 127.793 127.793 126.404 1.389 RESID 82 (V): HA 5.280 5.280 5.155 0.125 RESID 82 (V): C 172.680 172.680 174.296 -1.616 RESID 82 (V): CA 60.100 60.100 60.139 -0.039 RESID 82 (V): CB 35.280 35.280 35.305 -0.025 RESID 82 (V): H 8.800 8.800 9.011 -0.211 RESID 83 (A): N 130.911 130.911 129.609 1.302 RESID 83 (A): HA 5.389 5.389 5.539 -0.150 RESID 83 (A): C 175.870 175.870 175.948 -0.078 RESID 83 (A): CA 50.000 50.000 49.282 0.718 RESID 83 (A): CB 23.722 23.722 22.667 1.055 RESID 83 (A): H 9.252 9.252 9.115 0.137 RESID 84 (L): N 124.269 124.269 121.760 2.509 RESID 84 (L): HA 5.508 5.508 5.458 0.050 RESID 84 (L): C 175.490 175.490 175.358 0.132 RESID 84 (L): CA 53.670 53.670 53.845 -0.175 RESID 84 (L): CB 45.000 45.000 45.870 -0.869 RESID 84 (L): H 10.378 10.378 8.905 1.473 RESID 85 (Y): N 115.826 115.826 119.308 -3.482 RESID 85 (Y): HA 4.950 4.950 5.084 -0.134 RESID 85 (Y): C 172.661 172.661 173.270 -0.609 RESID 85 (Y): CA 55.853 55.853 55.585 0.268 RESID 85 (Y): CB 43.200 43.200 40.962 2.238 RESID 85 (Y): H 9.200 9.200 8.751 0.449 RESID 86 (G): N 106.802 106.802 104.507 2.295 RESID 86 (G): C 170.348 170.348 171.286 -0.938 RESID 86 (G): CA 44.687 44.687 44.702 -0.015 RESID 86 (G): H 8.752 8.752 7.911 0.841 RESID 87 (L): N 120.860 120.860 121.108 -0.248 RESID 87 (L): HA 5.476 5.476 4.843 0.633 RESID 87 (L): C 177.720 177.720 175.546 2.174 RESID 87 (L): CA 52.630 52.630 53.304 -0.674 RESID 87 (L): CB 45.900 45.900 44.614 1.286 RESID 87 (L): H 6.320 6.320 8.121 -1.801 RESID 88 (G): N 109.910 109.910 109.323 0.587 RESID 88 (G): C 171.386 171.386 171.586 -0.200 RESID 88 (G): CA 45.710 45.710 45.024 0.686 RESID 88 (G): H 8.320 8.320 7.827 0.493 RESID 89 (D): N 121.580 121.580 119.337 2.243 RESID 89 (D): HA 5.190 5.190 5.513 -0.323 RESID 89 (D): C 176.608 176.608 176.980 -0.372 RESID 89 (D): CA 52.200 52.200 52.734 -0.534 RESID 89 (D): CB 41.900 41.900 43.370 -1.470 RESID 90 (Q): N 123.900 123.900 125.433 -1.533 RESID 90 (Q): HA 3.645 3.645 4.221 -0.576 RESID 90 (Q): C 173.523 173.523 176.374 -2.851 RESID 90 (Q): CA 58.706 58.706 57.936 0.770 RESID 90 (Q): CB 28.800 28.800 28.441 0.359 RESID 90 (Q): H 8.726 8.726 9.065 -0.339 RESID 91 (L): N 117.080 117.080 119.431 -2.351 RESID 91 (L): HA 4.470 4.470 4.203 0.267 RESID 91 (L): C 179.840 179.840 179.172 0.668 RESID 91 (L): CA 55.800 55.800 56.096 -0.296 RESID 91 (L): CB 41.640 41.640 42.086 -0.446 RESID 91 (L): H 7.092 7.092 8.582 -1.490 RESID 92 (G): N 110.460 110.460 106.309 4.151 RESID 92 (G): C 174.824 174.824 175.728 -0.904 RESID 92 (G): CA 46.390 46.390 46.352 0.038 RESID 92 (G): H 9.243 9.243 8.633 0.610 RESID 93 (Y): N 118.140 118.140 122.745 -4.605 RESID 93 (Y): HA 5.173 5.173 5.032 0.141 RESID 93 (Y): C 177.805 177.805 175.002 2.803 RESID 93 (Y): CA 57.430 57.430 55.329 2.101 RESID 93 (Y): CB 39.300 39.300 37.703 1.597 RESID 93 (Y): H 7.252 7.252 8.555 -1.303 RESID 94 (G): N 112.455 112.455 109.396 3.059 RESID 94 (G): C 177.740 177.740 175.290 2.450 RESID 94 (G): CA 49.880 49.880 45.864 4.016 RESID 94 (G): H 8.154 8.154 8.033 0.121 RESID 95 (E): N 123.040 123.040 120.402 2.638 RESID 95 (E): HA 4.000 4.000 3.962 0.038 RESID 95 (E): C 175.145 175.145 176.391 -1.246 RESID 95 (E): CA 57.950 57.950 58.001 -0.051 RESID 95 (E): CB 27.400 27.400 28.876 -1.476 RESID 96 (W): N 118.000 118.000 115.384 2.616 RESID 96 (W): HA 5.213 5.213 4.836 0.377 RESID 96 (W): C 176.616 176.616 175.533 1.083 RESID 96 (W): CA 57.120 57.120 54.872 2.248 RESID 96 (W): CB 29.970 29.970 28.370 1.599 RESID 96 (W): H 7.785 7.785 7.620 0.165 RESID 97 (F): N 123.268 123.268 123.152 0.116 RESID 97 (F): HA 4.660 4.660 4.366 0.294 RESID 97 (F): CA 58.742 58.742 59.946 -1.204 RESID 97 (F): CB 40.835 40.835 39.371 1.464 RESID 97 (F): H 7.054 7.054 7.586 -0.532 RESID 98 (L): HA 3.440 3.440 3.449 -0.009 RESID 98 (L): C 176.613 176.613 177.341 -0.728 RESID 98 (L): CA 56.000 56.000 55.324 0.676 RESID 98 (L): CB 38.600 38.600 39.265 -0.665 RESID 98 (L): H 8.584 8.584 8.054 0.530 RESID 99 (D): N 123.268 123.268 120.533 2.735 RESID 99 (D): HA 3.965 3.965 4.298 -0.333 RESID 99 (D): C 178.876 178.876 176.763 2.113 RESID 99 (D): CA 59.260 59.260 57.491 1.769 RESID 99 (D): CB 40.350 40.350 41.151 -0.801 RESID 100 (A): N 119.124 119.124 120.816 -1.692 RESID 100 (A): HA 3.822 3.822 4.110 -0.288 RESID 100 (A): C 178.490 178.490 179.503 -1.013 RESID 100 (A): CA 55.100 55.100 54.477 0.623 RESID 100 (A): CB 19.700 19.700 18.236 1.464 RESID 100 (A): H 8.400 8.400 7.529 0.871 RESID 101 (L): N 118.687 118.687 119.451 -0.764 RESID 101 (L): HA 3.674 3.674 4.010 -0.336 RESID 101 (L): C 179.050 179.050 179.084 -0.034 RESID 101 (L): CA 57.800 57.800 58.219 -0.419 RESID 101 (L): CB 42.650 42.650 41.143 1.507 RESID 101 (L): H 6.518 6.518 7.859 -1.341 RESID 102 (G): N 104.410 104.410 106.773 -2.363 RESID 102 (G): C 176.056 176.056 176.254 -0.198 RESID 102 (G): CA 47.750 47.750 47.186 0.564 RESID 102 (G): H 7.712 7.712 7.403 0.309 RESID 103 (M): N 120.550 120.550 121.600 -1.050 RESID 103 (M): HA 4.256 4.256 4.378 -0.122 RESID 103 (M): C 179.650 179.650 178.679 0.971 RESID 103 (M): CA 59.450 59.450 59.602 -0.152 RESID 103 (M): CB 32.300 32.300 32.739 -0.439 RESID 103 (M): H 8.485 8.485 8.022 0.463 RESID 104 (L): N 123.480 123.480 120.044 3.436 RESID 104 (L): HA 4.061 4.061 4.359 -0.298 RESID 104 (L): C 177.750 177.750 179.005 -1.255 RESID 104 (L): CA 58.100 58.100 57.663 0.437 RESID 104 (L): CB 41.450 41.450 41.197 0.253 RESID 104 (L): H 8.392 8.392 7.844 0.548 RESID 105 (H): N 119.570 119.570 120.021 -0.451 RESID 105 (H): HA 3.852 3.852 4.196 -0.344 RESID 105 (H): C 177.550 177.550 177.019 0.531 RESID 105 (H): CA 61.000 61.000 60.816 0.184 RESID 105 (H): CB 28.820 28.820 30.009 -1.189 RESID 105 (H): H 8.247 8.247 8.751 -0.504 RESID 106 (D): N 119.780 119.780 119.055 0.725 RESID 106 (D): HA 4.333 4.333 4.420 -0.087 RESID 106 (D): C 179.410 179.410 178.370 1.040 RESID 106 (D): CA 57.800 57.800 57.291 0.508 RESID 106 (D): CB 40.600 40.600 41.198 -0.598 RESID 107 (K): N 121.660 121.660 118.741 2.919 RESID 107 (K): HA 4.100 4.100 4.042 0.058 RESID 107 (K): C 178.316 178.316 178.373 -0.057 RESID 107 (K): CA 58.750 58.750 59.044 -0.293 RESID 107 (K): CB 31.850 31.850 32.562 -0.712 RESID 108 (L): N 116.050 116.050 117.903 -1.853 RESID 108 (L): HA 4.010 4.010 4.357 -0.347 RESID 108 (L): C 179.050 179.050 178.380 0.670 RESID 108 (L): CA 56.240 56.240 55.805 0.435 RESID 108 (L): CB 41.800 41.800 42.240 -0.440 RESID 108 (L): H 8.072 8.072 7.657 0.415 RESID 109 (S): N 116.280 116.280 115.436 0.844 RESID 109 (S): HA 4.300 4.300 4.275 0.025 RESID 109 (S): C 175.848 175.848 176.019 -0.171 RESID 109 (S): CA 62.410 62.410 61.689 0.721 RESID 109 (S): CB 62.850 62.850 63.348 -0.498 RESID 109 (S): H 8.366 8.366 8.106 0.260 RESID 110 (T): N 110.416 110.416 110.750 -0.334 RESID 110 (T): HA 4.614 4.614 4.266 0.348 RESID 110 (T): C 175.675 175.675 175.835 -0.160 RESID 110 (T): CA 62.030 62.030 63.678 -1.648 RESID 110 (T): CB 68.810 68.810 69.032 -0.222 RESID 110 (T): H 7.185 7.185 7.979 -0.794 RESID 111 (K): N 120.090 120.090 120.128 -0.038 RESID 111 (K): HA 4.513 4.513 4.258 0.255 RESID 111 (K): C 176.814 176.814 177.114 -0.300 RESID 111 (K): CA 55.730 55.730 56.316 -0.586 RESID 111 (K): CB 30.930 30.930 31.788 -0.858 RESID 112 (G): N 107.540 107.540 107.315 0.225 RESID 112 (G): C 176.223 176.223 174.654 1.569 RESID 112 (G): CA 46.926 46.926 45.292 1.633 RESID 112 (G): H 8.315 8.315 7.421 0.894 RESID 113 (V): N 113.536 113.536 116.174 -2.638 RESID 113 (V): HA 4.494 4.494 3.934 0.560 RESID 113 (V): C 174.560 174.560 174.413 0.147 RESID 113 (V): CA 59.550 59.550 61.511 -1.961 RESID 113 (V): CB 32.800 32.800 31.679 1.121 RESID 113 (V): H 6.835 6.835 7.127 -0.292 RESID 114 (K): N 122.920 122.920 121.717 1.203 RESID 114 (K): HA 4.494 4.494 4.378 0.116 RESID 114 (K): C 174.925 174.925 174.836 0.089 RESID 114 (K): CA 54.280 54.280 54.189 0.091 RESID 114 (K): CB 33.630 33.630 33.910 -0.280 RESID 115 (F): N 123.140 123.140 124.462 -1.322 RESID 115 (F): HA 5.700 5.700 5.544 0.156 RESID 115 (F): C 177.580 177.580 176.194 1.386 RESID 115 (F): CA 58.677 58.677 56.893 1.784 RESID 115 (F): CB 41.120 41.120 40.623 0.497 RESID 115 (F): H 8.506 8.506 8.619 -0.113 RESID 116 (V): N 115.737 115.737 117.107 -1.370 RESID 116 (V): HA 4.478 4.478 4.751 -0.273 RESID 116 (V): C 175.300 175.300 175.489 -0.189 RESID 116 (V): CA 58.877 58.877 60.025 -1.148 RESID 116 (V): CB 34.120 34.120 35.020 -0.900 RESID 116 (V): H 8.860 8.860 8.777 0.083 RESID 117 (G): N 108.137 108.137 111.267 -3.130 RESID 117 (G): C 176.110 176.110 174.325 1.785 RESID 117 (G): CA 47.500 47.500 45.226 2.274 RESID 117 (G): H 9.838 9.838 9.543 0.295 RESID 118 (Y): N 120.380 120.380 119.950 0.430 RESID 118 (Y): HA 4.970 4.970 4.297 0.673 RESID 118 (Y): C 177.630 177.630 174.817 2.813 RESID 118 (Y): CA 55.800 55.800 60.529 -4.729 RESID 118 (Y): CB 35.970 35.970 38.166 -2.196 RESID 118 (Y): H 8.652 8.652 7.942 0.710 RESID 119 (W): N 126.040 126.040 117.539 8.501 RESID 119 (W): HA 6.021 6.021 5.137 0.884 RESID 119 (W): C 173.000 173.000 173.866 -0.866 RESID 119 (W): CA 53.820 53.820 56.124 -2.304 RESID 119 (W): CB 36.050 36.050 33.483 2.567 RESID 119 (W): H 8.070 8.070 8.406 -0.336 RESID 120 (P): HA 4.784 4.784 4.572 0.212 RESID 120 (P): C 176.870 176.870 176.397 0.473 RESID 120 (P): CA 63.780 63.780 63.193 0.587 RESID 120 (P): CB 31.990 31.990 32.082 -0.092 RESID 121 (T): N 109.310 109.310 113.982 -4.672 RESID 121 (T): HA 4.073 4.073 4.045 0.028 RESID 121 (T): C 176.324 176.324 175.066 1.258 RESID 121 (T): CA 61.250 61.250 63.148 -1.898 RESID 121 (T): CB 69.730 69.730 69.062 0.668 RESID 121 (T): H 7.370 7.370 8.551 -1.181 RESID 122 (E): N 123.937 123.937 122.571 1.366 RESID 122 (E): HA 4.224 4.224 4.146 0.078 RESID 122 (E): C 177.737 177.737 177.687 0.050 RESID 122 (E): CA 58.200 58.200 58.061 0.139 RESID 122 (E): CB 29.800 29.800 29.230 0.570 RESID 123 (G): N 114.563 114.563 112.044 2.519 RESID 123 (G): C 173.783 173.783 174.208 -0.425 RESID 123 (G): CA 45.380 45.380 45.311 0.069 RESID 123 (G): H 9.144 9.144 8.961 0.183 RESID 124 (Y): N 118.800 118.800 121.379 -2.579 RESID 124 (Y): HA 5.218 5.218 4.627 0.591 RESID 124 (Y): C 175.673 175.673 175.571 0.102 RESID 124 (Y): CA 56.950 56.950 59.671 -2.721 RESID 124 (Y): CB 41.100 41.100 40.290 0.810 RESID 124 (Y): H 7.895 7.895 7.917 -0.022 RESID 125 (E): N 124.790 124.790 124.420 0.370 RESID 125 (E): HA 4.685 4.685 4.699 -0.014 RESID 125 (E): C 172.877 172.877 175.224 -2.347 RESID 125 (E): CA 55.700 55.700 55.515 0.185 RESID 125 (E): CB 31.340 31.340 31.150 0.190 RESID 126 (F): N 118.670 118.670 120.061 -1.391 RESID 126 (F): HA 4.841 4.841 4.817 0.024 RESID 126 (F): C 173.800 173.800 173.226 0.574 RESID 126 (F): CA 56.950 56.950 56.973 -0.023 RESID 126 (F): CB 40.300 40.300 40.595 -0.295 RESID 126 (F): H 7.645 7.645 8.139 -0.494 RESID 127 (T): N 107.038 107.038 114.078 -7.040 RESID 127 (T): HA 4.370 4.370 4.256 0.114 RESID 127 (T): C 175.100 175.100 172.883 2.217 RESID 127 (T): CA 61.080 61.080 60.438 0.642 RESID 127 (T): CB 70.500 70.500 70.031 0.468 RESID 127 (T): H 7.306 7.306 8.733 -1.427 RESID 128 (S): N 118.150 118.150 115.417 2.733 RESID 128 (S): HA 4.650 4.650 4.319 0.331 RESID 128 (S): C 175.760 175.760 173.161 2.599 RESID 128 (S): CA 55.813 55.813 58.515 -2.702 RESID 128 (S): CB 65.300 65.300 62.948 2.352 RESID 128 (S): H 7.354 7.354 8.320 -0.966 RESID 129 (P): HA 4.764 4.764 4.524 0.240 RESID 129 (P): C 178.860 178.860 178.341 0.519 RESID 129 (P): CA 62.728 62.728 64.190 -1.462 RESID 129 (P): CB 32.400 32.400 32.492 -0.092 RESID 130 (K): N 122.158 122.158 120.169 1.989 RESID 130 (K): HA 4.210 4.210 4.159 0.051 RESID 130 (K): C 176.890 176.890 176.125 0.765 RESID 130 (K): CA 61.375 61.375 60.999 0.376 RESID 130 (K): CB 30.350 30.350 31.012 -0.662 RESID 131 (P): HA 4.533 4.533 4.389 0.144 RESID 131 (P): C 173.810 173.810 175.934 -2.124 RESID 131 (P): CA 64.510 64.510 63.907 0.603 RESID 131 (P): CB 31.745 31.745 31.503 0.242 RESID 132 (V): N 114.480 114.480 112.023 2.457 RESID 132 (V): HA 5.158 5.158 5.117 0.041 RESID 132 (V): C 175.137 175.137 174.549 0.588 RESID 132 (V): CA 59.800 59.800 59.321 0.479 RESID 132 (V): CB 34.780 34.780 35.761 -0.981 RESID 132 (V): H 6.716 6.716 7.587 -0.871 RESID 133 (I): N 120.670 120.670 116.673 3.997 RESID 133 (I): HA 4.392 4.392 4.432 -0.040 RESID 133 (I): C 175.485 175.485 175.937 -0.452 RESID 133 (I): CA 60.000 60.000 60.512 -0.512 RESID 133 (I): CB 42.020 42.020 38.895 3.125 RESID 133 (I): H 8.740 8.740 8.600 0.140 RESID 134 (A): N 122.454 122.454 123.368 -0.914 RESID 134 (A): HA 3.953 3.953 3.987 -0.034 RESID 134 (A): C 178.387 178.387 177.663 0.724 RESID 134 (A): CA 53.050 53.050 53.697 -0.647 RESID 134 (A): CB 16.982 16.982 18.229 -1.247 RESID 134 (A): H 8.490 8.490 8.443 0.047 RESID 135 (D): N 117.310 117.310 123.017 -5.707 RESID 135 (D): HA 4.244 4.244 4.571 -0.327 RESID 135 (D): C 176.390 176.390 176.861 -0.471 RESID 135 (D): CA 55.120 55.120 53.047 2.073 RESID 135 (D): CB 39.865 39.865 39.502 0.363 RESID 136 (G): N 104.336 104.336 109.107 -4.771 RESID 136 (G): C 174.940 174.940 175.600 -0.660 RESID 136 (G): CA 45.150 45.150 45.970 -0.820 RESID 136 (G): H 7.592 7.592 8.053 -0.461 RESID 137 (Q): N 118.675 118.675 117.761 0.914 RESID 137 (Q): HA 4.062 4.062 4.248 -0.186 RESID 137 (Q): C 176.420 176.420 175.428 0.992 RESID 137 (Q): CA 57.760 57.760 57.244 0.516 RESID 137 (Q): CB 30.400 30.400 29.761 0.639 RESID 137 (Q): H 7.843 7.843 7.878 -0.035 RESID 138 (L): N 118.160 118.160 118.341 -0.181 RESID 138 (L): HA 4.961 4.961 4.629 0.332 RESID 138 (L): C 175.700 175.700 174.441 1.259 RESID 138 (L): CA 53.705 53.705 54.612 -0.907 RESID 138 (L): CB 46.480 46.480 46.068 0.412 RESID 138 (L): H 7.356 7.356 7.240 0.116 RESID 139 (F): N 119.060 119.060 122.736 -3.676 RESID 139 (F): HA 5.344 5.344 4.902 0.442 RESID 139 (F): C 178.850 178.850 177.798 1.052 RESID 139 (F): CA 56.670 56.670 57.989 -1.319 RESID 139 (F): CB 43.652 43.652 39.349 4.303 RESID 139 (F): H 10.026 10.026 9.204 0.822 RESID 140 (V): N 109.905 109.905 117.497 -7.592 RESID 140 (V): HA 3.500 3.500 3.704 -0.204 RESID 140 (V): C 172.860 172.860 175.197 -2.337 RESID 140 (V): CA 61.812 61.812 63.254 -1.442 RESID 140 (V): CB 30.250 30.250 30.558 -0.308 RESID 140 (V): H 7.550 7.550 8.355 -0.805 RESID 141 (G): N 106.600 106.600 106.335 0.265 RESID 141 (G): C 171.350 171.350 172.611 -1.261 RESID 141 (G): CA 45.460 45.460 44.795 0.665 RESID 141 (G): H 7.052 7.052 7.236 -0.184 RESID 142 (L): N 117.820 117.820 120.704 -2.884 RESID 142 (L): HA 4.962 4.962 3.917 1.045 RESID 142 (L): CA 55.600 55.600 54.483 1.117 RESID 142 (L): CB 37.930 37.930 42.170 -4.240 RESID 142 (L): H 7.643 7.643 8.039 -0.396 RESID 143 (A): HA 4.220 4.220 3.446 0.774 RESID 143 (A): C 175.505 175.505 175.587 -0.082 RESID 143 (A): CA 49.600 49.600 50.922 -1.323 RESID 143 (A): CB 23.330 23.330 17.738 5.592 RESID 144 (L): N 124.960 124.960 124.331 0.629 RESID 144 (L): HA 4.780 4.780 4.411 0.369 RESID 144 (L): C 174.700 174.700 174.557 0.143 RESID 144 (L): CA 52.790 52.790 54.009 -1.219 RESID 144 (L): CB 45.300 45.300 46.282 -0.982 RESID 144 (L): H 8.583 8.583 7.828 0.755 RESID 145 (D): N 119.100 119.100 122.500 -3.400 RESID 145 (D): HA 5.422 5.422 5.422 -0.000 RESID 145 (D): C 176.180 176.180 175.108 1.072 RESID 145 (D): CA 53.600 53.600 53.009 0.591 RESID 145 (D): CB 43.180 43.180 44.730 -1.550 RESID 147 (T): HA 4.093 4.093 4.459 -0.366 RESID 147 (T): C 175.858 175.858 175.898 -0.040 RESID 147 (T): CA 66.400 66.400 64.501 1.899 RESID 147 (T): CB 69.400 69.400 70.231 -0.831 RESID 147 (T): H 8.745 8.745 8.854 -0.109 RESID 148 (N): N 115.408 115.408 118.447 -3.039 RESID 148 (N): HA 5.010 5.010 4.762 0.248 RESID 148 (N): C 175.750 175.750 174.955 0.795 RESID 148 (N): CA 53.400 53.400 54.723 -1.323 RESID 148 (N): CB 41.900 41.900 39.738 2.162 RESID 148 (N): H 8.975 8.975 8.964 0.011 RESID 149 (Q): N 117.900 117.900 116.816 1.084 RESID 149 (Q): HA 4.936 4.936 4.667 0.269 RESID 149 (Q): C 178.280 178.280 174.101 4.179 RESID 149 (Q): CA 53.730 53.730 55.150 -1.420 RESID 149 (Q): CB 29.790 29.790 32.631 -2.841 RESID 149 (Q): H 7.430 7.430 7.690 -0.260 RESID 150 (Y): N 121.060 121.060 121.338 -0.278 RESID 150 (Y): HA 4.671 4.671 4.695 -0.024 RESID 150 (Y): C 178.680 178.680 175.906 2.774 RESID 150 (Y): CA 57.930 57.930 59.843 -1.913 RESID 150 (Y): CB 38.860 38.860 40.538 -1.678 RESID 150 (Y): H 8.115 8.115 8.752 -0.637 RESID 151 (D): N 121.175 121.175 120.574 0.601 RESID 151 (D): CA 57.000 57.000 56.938 0.062 RESID 151 (D): CB 42.000 42.000 40.663 1.337 RESID 152 (L): HA 4.590 4.590 4.249 0.341 RESID 152 (L): C 178.300 178.300 177.855 0.445 RESID 152 (L): CA 54.788 54.788 56.099 -1.311 RESID 152 (L): CB 42.200 42.200 40.738 1.462 RESID 153 (S): N 116.170 116.170 115.473 0.697 RESID 153 (S): HA 3.911 3.911 4.099 -0.188 RESID 153 (S): CA 63.400 63.400 62.247 1.153 RESID 153 (S): CB 63.200 63.200 62.712 0.488 RESID 153 (S): H 7.378 7.378 8.299 -0.921 RESID 154 (D): N 121.640 121.640 121.430 0.210 RESID 154 (D): HA 4.240 4.240 4.350 -0.110 RESID 154 (D): CA 59.300 59.300 57.331 1.969 RESID 154 (D): CB 40.000 40.000 40.920 -0.920 RESID 155 (E): HA 4.170 4.170 3.958 0.212 RESID 155 (E): C 179.420 179.420 178.973 0.447 RESID 155 (E): CA 59.200 59.200 59.282 -0.082 RESID 155 (E): CB 29.480 29.480 29.585 -0.105 RESID 156 (R): N 121.230 121.230 118.371 2.859 RESID 156 (R): HA 4.276 4.276 4.335 -0.059 RESID 156 (R): C 177.350 177.350 179.400 -2.050 RESID 156 (R): CA 59.950 59.950 57.760 2.190 RESID 156 (R): CB 31.100 31.100 29.452 1.648 RESID 157 (I): N 118.190 118.190 120.444 -2.254 RESID 157 (I): HA 3.430 3.430 3.696 -0.266 RESID 157 (I): C 178.480 178.480 178.450 0.030 RESID 157 (I): CA 66.560 66.560 65.416 1.144 RESID 157 (I): CB 38.480 38.480 37.786 0.694 RESID 157 (I): H 8.705 8.705 7.973 0.732 RESID 158 (Q): N 119.975 119.975 120.729 -0.754 RESID 158 (Q): HA 3.956 3.956 3.880 0.076 RESID 158 (Q): C 178.730 178.730 178.270 0.460 RESID 158 (Q): CA 60.700 60.700 59.231 1.468 RESID 158 (Q): CB 28.482 28.482 28.347 0.135 RESID 158 (Q): H 8.262 8.262 8.625 -0.363 RESID 159 (S): N 115.466 115.466 114.714 0.752 RESID 159 (S): HA 4.446 4.446 4.300 0.146 RESID 159 (S): C 177.320 177.320 176.934 0.386 RESID 159 (S): CA 63.500 63.500 61.953 1.547 RESID 159 (S): CB 63.818 63.818 63.108 0.710 RESID 159 (S): H 8.440 8.440 8.252 0.188 RESID 160 (W): N 126.784 126.784 125.028 1.756 RESID 160 (W): HA 4.454 4.454 4.479 -0.025 RESID 160 (W): C 177.934 177.934 177.453 0.481 RESID 160 (W): CA 62.745 62.745 62.386 0.359 RESID 160 (W): CB 29.350 29.350 29.369 -0.019 RESID 160 (W): H 9.243 9.243 7.716 1.527 RESID 161 (C): N 116.395 116.395 118.766 -2.371 RESID 161 (C): HA 3.886 3.886 3.774 0.112 RESID 161 (C): C 176.245 176.245 177.051 -0.806 RESID 161 (C): CA 65.300 65.300 64.687 0.613 RESID 161 (C): CB 27.723 27.723 26.972 0.751 RESID 161 (C): H 8.845 8.845 9.104 -0.259 RESID 162 (E): N 118.030 118.030 119.469 -1.439 RESID 162 (E): HA 3.920 3.920 3.877 0.043 RESID 162 (E): C 178.700 178.700 178.720 -0.020 RESID 162 (E): CA 59.800 59.800 59.428 0.372 RESID 162 (E): CB 29.500 29.500 29.285 0.215 RESID 163 (Q): N 120.650 120.650 119.734 0.916 RESID 163 (Q): HA 4.173 4.173 3.938 0.235 RESID 163 (Q): C 179.700 179.700 178.286 1.414 RESID 163 (Q): CA 59.688 59.688 59.214 0.474 RESID 163 (Q): CB 28.900 28.900 28.745 0.155 RESID 163 (Q): H 8.148 8.148 7.867 0.281 RESID 164 (I): N 114.836 114.836 117.029 -2.193 RESID 164 (I): HA 4.060 4.060 3.612 0.448 RESID 164 (I): C 178.676 178.676 177.645 1.031 RESID 164 (I): CA 66.160 66.160 64.307 1.853 RESID 164 (I): CB 37.630 37.630 37.240 0.390 RESID 164 (I): H 8.958 8.958 8.224 0.734 RESID 165 (L): N 123.700 123.700 120.074 3.626 RESID 165 (L): HA 4.100 4.100 3.996 0.104 RESID 165 (L): C 180.548 180.548 178.121 2.427 RESID 165 (L): CA 58.150 58.150 58.422 -0.272 RESID 165 (L): CB 41.130 41.130 41.619 -0.489 RESID 165 (L): H 7.830 7.830 7.870 -0.040 RESID 166 (N): N 120.160 120.160 117.320 2.840 RESID 166 (N): HA 4.570 4.570 4.438 0.132 RESID 166 (N): C 175.690 175.690 177.316 -1.626 RESID 166 (N): CA 55.946 55.946 56.685 -0.739 RESID 166 (N): CB 38.480 38.480 38.503 -0.023 RESID 166 (N): H 7.706 7.706 7.725 -0.019 RESID 167 (E): N 121.286 121.286 121.402 -0.116 RESID 167 (E): HA 4.104 4.104 4.374 -0.270 RESID 167 (E): C 180.520 180.520 179.361 1.159 RESID 167 (E): CA 59.920 59.920 59.139 0.781 RESID 167 (E): CB 30.925 30.925 29.805 1.119 RESID 168 (M): N 118.622 118.622 116.414 2.208 RESID 168 (M): HA 3.996 3.996 4.339 -0.343 RESID 168 (M): C 176.856 176.856 177.466 -0.610 RESID 168 (M): CA 59.500 59.500 58.894 0.606 RESID 168 (M): CB 33.700 33.700 32.771 0.929 RESID 168 (M): H 8.723 8.723 8.444 0.279 RESID 169 (A): N 121.760 121.760 122.948 -1.188 RESID 169 (A): HA 4.156 4.156 4.274 -0.118 RESID 169 (A): C 179.790 179.790 179.504 0.286 RESID 169 (A): CA 54.800 54.800 54.835 -0.035 RESID 169 (A): CB 18.220 18.220 18.364 -0.144 RESID 169 (A): H 7.494 7.494 7.478 0.016 RESID 170 (E): N 116.970 116.970 118.517 -1.547 RESID 170 (E): HA 4.091 4.091 4.043 0.048 RESID 170 (E): C 177.745 177.745 177.989 -0.244 RESID 170 (E): CA 58.000 58.000 58.787 -0.787 RESID 170 (E): CB 29.730 29.730 29.417 0.313 RESID 171 (H): N 118.150 118.150 117.773 0.377 RESID 171 (H): HA 4.470 4.470 4.274 0.196 RESID 171 (H): C 175.848 175.848 176.669 -0.821 RESID 171 (H): CA 57.600 57.600 58.596 -0.996 RESID 171 (H): CB 30.800 30.800 29.951 0.849 RESID 171 (H): H 7.717 7.717 7.836 -0.119 RESID 172 (Y): N 119.483 119.483 118.123 1.360 RESID 172 (Y): HA 4.591 4.591 4.394 0.198 RESID 172 (Y): C 174.590 174.590 176.270 -1.680 RESID 172 (Y): CA 57.813 57.813 58.478 -0.665 RESID 172 (Y): CB 38.900 38.900 38.681 0.219 RESID 172 (Y): H 7.778 7.778 7.635 0.143 N HA C CA CB H RESID 3 (M): 3.669 0.295 -1.304 0.030 -2.616 -0.392 RESID 4 (G): 6.085 ----- -0.939 -0.211 ----- -0.047 RESID 5 (L): 4.472 1.138 1.417 0.207 0.653 0.444 RESID 6 (F): 2.056 0.600 1.142 0.374 -0.636 0.250 RESID 7 (Y): 0.577 0.371 -2.800 -1.010 0.222 0.067 RESID 8 (G): -0.330 ----- -3.016 -0.883 ----- -1.961 RESID 9 (S): -2.519 ----- -0.975 -1.848 ----- 0.395 RESID 17 (A): ----- -0.185 -1.450 -0.150 0.013 0.706 RESID 18 (A): -1.071 -0.090 -0.571 -0.090 0.349 -1.197 RESID 19 (E): -1.810 -0.324 -0.740 -0.215 -0.166 ----- RESID 20 (K): 0.427 0.294 -3.775 -2.196 0.521 ----- RESID 21 (I): ----- -0.145 -0.198 -0.126 0.249 -0.335 RESID 22 (R): -0.287 -0.347 -0.992 0.063 -1.013 ----- RESID 23 (D): -0.665 -0.097 -0.401 0.199 -0.493 ----- RESID 24 (I): 1.931 -0.065 0.423 -0.162 0.291 0.128 RESID 25 (I): 3.434 -0.262 0.189 2.800 -1.183 0.455 RESID 26 (G): 3.993 ----- 1.225 -0.075 ----- 0.260 RESID 27 (P): ----- -0.098 0.193 0.736 -0.093 ----- RESID 28 (E): -0.390 0.025 -0.016 -0.109 -0.577 ----- RESID 29 (L): 8.117 -0.112 0.489 0.929 0.642 0.368 RESID 30 (V): -1.591 -0.262 -1.685 0.431 0.677 -0.098 RESID 31 (T): 4.202 -0.411 -0.247 0.474 -0.585 -0.332 RESID 32 (L): 1.455 -0.207 -1.187 0.384 0.938 -0.269 RESID 33 (H): -2.926 -0.518 -2.588 0.495 0.052 0.235 RESID 34 (N): 4.039 -1.176 3.196 -0.167 -0.814 -0.613 RESID 35 (L): 2.961 -0.205 -0.525 0.419 0.944 0.295 RESID 36 (K): 2.157 -0.259 -0.017 1.479 0.227 ----- RESID 37 (D): -3.060 0.086 -0.444 0.305 1.904 ----- RESID 38 (D): 2.570 -0.031 -0.732 -0.065 -0.676 ----- RESID 39 (S): 0.048 -0.063 0.418 -0.796 1.187 -0.085 RESID 40 (P): ----- -0.212 -1.667 -0.603 -0.581 ----- RESID 41 (K): 2.551 -0.154 0.624 -0.936 0.979 ----- RESID 42 (L): -1.766 0.041 0.071 -0.533 0.408 -0.451 RESID 43 (M): 1.939 -0.594 -0.920 1.018 0.681 0.079 RESID 44 (E): -8.685 -0.326 -0.997 0.110 0.626 ----- RESID 45 (Q): -1.124 0.113 -1.230 -0.819 -0.611 -0.156 RESID 46 (Y): -0.693 0.057 -0.965 0.184 2.960 -0.581 RESID 47 (D): -1.305 0.057 -0.167 -0.879 1.118 ----- RESID 48 (V): 1.443 0.206 -0.336 -1.428 1.954 -0.557 RESID 49 (L): 1.753 0.164 -0.096 -1.026 -1.454 0.429 RESID 50 (I): 0.266 1.057 1.491 -0.542 -1.123 0.182 RESID 51 (L): -0.843 2.062 -0.788 -0.197 0.110 0.438 RESID 52 (G): -3.061 ----- 2.692 0.973 ----- 0.640 RESID 53 (I): 3.271 -0.179 1.760 -2.319 0.849 0.981 RESID 54 (P): ----- 0.313 -1.148 -0.654 0.416 ----- RESID 55 (T): -3.639 -0.267 1.000 0.966 0.417 -0.651 RESID 56 (W): 4.567 ----- ----- -1.633 ----- 0.095 RESID 58 (F): ----- 0.222 0.736 -1.978 2.918 ----- RESID 59 (G): 5.729 ----- ----- 0.161 ----- 0.949 RESID 60 (E): ----- ----- -0.002 ----- ----- ----- RESID 61 (I): -0.078 0.876 ----- 0.316 2.554 0.171 RESID 62 (Q): ----- ----- ----- ----- 1.172 ----- RESID 63 (E): ----- 0.050 -0.987 0.407 0.011 ----- RESID 64 (D): 2.727 0.101 1.885 1.852 1.000 ----- RESID 65 (W): -1.503 -0.301 0.847 0.392 -1.813 -0.316 RESID 66 (E): -0.325 -0.391 0.048 0.259 -0.501 ----- RESID 67 (A): -2.559 0.030 0.694 -0.177 -0.005 -0.871 RESID 68 (V): -3.684 0.597 0.124 -2.874 0.065 -0.160 RESID 69 (W): 2.632 0.132 1.458 -1.497 2.102 -0.724 RESID 70 (D): -2.245 0.311 0.745 -0.591 -1.226 ----- RESID 71 (Q): 3.293 -0.072 0.895 0.449 -0.939 0.125 RESID 72 (L): -2.110 -0.135 0.224 -0.115 0.051 -0.806 RESID 73 (D): -1.851 -0.218 0.551 0.810 -1.401 ----- RESID 74 (D): -2.665 0.240 -0.862 -1.394 0.601 ----- RESID 75 (L): -2.177 0.191 0.365 -0.895 1.620 -0.872 RESID 76 (N): 0.830 0.239 1.106 -1.485 -0.299 0.951 RESID 77 (L): 3.696 -0.454 0.934 -2.292 -1.677 1.151 RESID 78 (E): -0.895 -1.113 1.579 3.921 -3.672 ----- RESID 79 (G): 1.021 ----- 1.204 -0.465 ----- -0.018 RESID 80 (K): 1.521 0.067 -0.309 1.092 -0.386 ----- RESID 81 (I): 1.303 0.336 -0.611 -1.668 0.733 -0.611 RESID 82 (V): 1.389 0.125 -1.616 -0.039 -0.025 -0.211 RESID 83 (A): 1.302 -0.150 -0.078 0.718 1.055 0.137 RESID 84 (L): 2.509 0.050 0.132 -0.175 -0.869 1.473 RESID 85 (Y): -3.482 -0.134 -0.609 0.268 2.238 0.449 RESID 86 (G): 2.295 ----- -0.938 -0.015 ----- 0.841 RESID 87 (L): -0.248 0.633 2.174 -0.674 1.286 -1.801 RESID 88 (G): 0.587 ----- -0.200 0.686 ----- 0.493 RESID 89 (D): 2.243 -0.323 -0.372 -0.534 -1.470 ----- RESID 90 (Q): -1.533 -0.576 -2.851 0.770 0.359 -0.339 RESID 91 (L): -2.351 0.267 0.668 -0.296 -0.446 -1.490 RESID 92 (G): 4.151 ----- -0.904 0.038 ----- 0.610 RESID 93 (Y): -4.605 0.141 2.803 2.101 1.597 -1.303 RESID 94 (G): 3.059 ----- 2.450 4.016 ----- 0.121 RESID 95 (E): 2.638 0.038 -1.246 -0.051 -1.476 ----- RESID 96 (W): 2.616 0.377 1.083 2.248 1.599 0.165 RESID 97 (F): 0.116 0.294 ----- -1.204 1.464 -0.532 RESID 98 (L): ----- -0.009 -0.728 0.676 -0.665 0.530 RESID 99 (D): 2.735 -0.333 2.113 1.769 -0.801 ----- RESID 100 (A): -1.692 -0.288 -1.013 0.623 1.464 0.871 RESID 101 (L): -0.764 -0.336 -0.034 -0.419 1.507 -1.341 RESID 102 (G): -2.363 ----- -0.198 0.564 ----- 0.309 RESID 103 (M): -1.050 -0.122 0.971 -0.152 -0.439 0.463 RESID 104 (L): 3.436 -0.298 -1.255 0.437 0.253 0.548 RESID 105 (H): -0.451 -0.344 0.531 0.184 -1.189 -0.504 RESID 106 (D): 0.725 -0.087 1.040 0.508 -0.598 ----- RESID 107 (K): 2.919 0.058 -0.057 -0.293 -0.712 ----- RESID 108 (L): -1.853 -0.347 0.670 0.435 -0.440 0.415 RESID 109 (S): 0.844 0.025 -0.171 0.721 -0.498 0.260 RESID 110 (T): -0.334 0.348 -0.160 -1.648 -0.222 -0.794 RESID 111 (K): -0.038 0.255 -0.300 -0.586 -0.858 ----- RESID 112 (G): 0.225 ----- 1.569 1.633 ----- 0.894 RESID 113 (V): -2.638 0.560 0.147 -1.961 1.121 -0.292 RESID 114 (K): 1.203 0.116 0.089 0.091 -0.280 ----- RESID 115 (F): -1.322 0.156 1.386 1.784 0.497 -0.113 RESID 116 (V): -1.370 -0.273 -0.189 -1.148 -0.900 0.083 RESID 117 (G): -3.130 ----- 1.785 2.274 ----- 0.295 RESID 118 (Y): 0.430 0.673 2.813 -4.729 -2.196 0.710 RESID 119 (W): 8.501 0.884 -0.866 -2.304 2.567 -0.336 RESID 120 (P): ----- 0.212 0.473 0.587 -0.092 ----- RESID 121 (T): -4.672 0.028 1.258 -1.898 0.668 -1.181 RESID 122 (E): 1.366 0.078 0.050 0.139 0.570 ----- RESID 123 (G): 2.519 ----- -0.425 0.069 ----- 0.183 RESID 124 (Y): -2.579 0.591 0.102 -2.721 0.810 -0.022 RESID 125 (E): 0.370 -0.014 -2.347 0.185 0.190 ----- RESID 126 (F): -1.391 0.024 0.574 -0.023 -0.295 -0.494 RESID 127 (T): -7.040 0.114 2.217 0.642 0.468 -1.427 RESID 128 (S): 2.733 0.331 2.599 -2.702 2.352 -0.966 RESID 129 (P): ----- 0.240 0.519 -1.462 -0.092 ----- RESID 130 (K): 1.989 0.051 0.765 0.376 -0.662 ----- RESID 131 (P): ----- 0.144 -2.124 0.603 0.242 ----- RESID 132 (V): 2.457 0.041 0.588 0.479 -0.981 -0.871 RESID 133 (I): 3.997 -0.040 -0.452 -0.512 3.125 0.140 RESID 134 (A): -0.914 -0.034 0.724 -0.647 -1.247 0.047 RESID 135 (D): -5.707 -0.327 -0.471 2.073 0.363 ----- RESID 136 (G): -4.771 ----- -0.660 -0.820 ----- -0.461 RESID 137 (Q): 0.914 -0.186 0.992 0.516 0.639 -0.035 RESID 138 (L): -0.181 0.332 1.259 -0.907 0.412 0.116 RESID 139 (F): -3.676 0.442 1.052 -1.319 4.303 0.822 RESID 140 (V): -7.592 -0.204 -2.337 -1.442 -0.308 -0.805 RESID 141 (G): 0.265 ----- -1.261 0.665 ----- -0.184 RESID 142 (L): -2.884 1.045 ----- 1.117 -4.240 -0.396 RESID 143 (A): ----- 0.774 -0.082 -1.323 5.592 ----- RESID 144 (L): 0.629 0.369 0.143 -1.219 -0.982 0.755 RESID 145 (D): -3.400 -0.000 1.072 0.591 -1.550 ----- RESID 147 (T): ----- -0.366 -0.040 1.899 -0.831 -0.109 RESID 148 (N): -3.039 0.248 0.795 -1.323 2.162 0.011 RESID 149 (Q): 1.084 0.269 4.179 -1.420 -2.841 -0.260 RESID 150 (Y): -0.278 -0.024 2.774 -1.913 -1.678 -0.637 RESID 151 (D): 0.601 ----- ----- 0.062 1.337 ----- RESID 152 (L): ----- 0.341 0.445 -1.311 1.462 ----- RESID 153 (S): 0.697 -0.188 ----- 1.153 0.488 -0.921 RESID 154 (D): 0.210 -0.110 ----- 1.969 -0.920 ----- RESID 155 (E): ----- 0.212 0.447 -0.082 -0.105 ----- RESID 156 (R): 2.859 -0.059 -2.050 2.190 1.648 ----- RESID 157 (I): -2.254 -0.266 0.030 1.144 0.694 0.732 RESID 158 (Q): -0.754 0.076 0.460 1.468 0.135 -0.363 RESID 159 (S): 0.752 0.146 0.386 1.547 0.710 0.188 RESID 160 (W): 1.756 -0.025 0.481 0.359 -0.019 1.527 RESID 161 (C): -2.371 0.112 -0.806 0.613 0.751 -0.259 RESID 162 (E): -1.439 0.043 -0.020 0.372 0.215 ----- RESID 163 (Q): 0.916 0.235 1.414 0.474 0.155 0.281 RESID 164 (I): -2.193 0.448 1.031 1.853 0.390 0.734 RESID 165 (L): 3.626 0.104 2.427 -0.272 -0.489 -0.040 RESID 166 (N): 2.840 0.132 -1.626 -0.739 -0.023 -0.019 RESID 167 (E): -0.116 -0.270 1.159 0.781 1.119 ----- RESID 168 (M): 2.208 -0.343 -0.610 0.606 0.929 0.279 RESID 169 (A): -1.188 -0.118 0.286 -0.035 -0.144 0.016 RESID 170 (E): -1.547 0.048 -0.244 -0.787 0.313 ----- RESID 171 (H): 0.377 0.196 -0.821 -0.996 0.849 -0.119 RESID 172 (Y): 1.360 0.198 -1.680 -0.665 0.219 0.143 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 145 Average Difference: -0.205 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 173 Average Difference: -0.057 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 153 Average Difference: -0.113 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 160 Average Difference: 0.050 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 143 Average Difference: -0.174 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 113 Average Difference: 0.037 +/- 0.659 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 117.735 5.231 RESID 2 (N): HA 5.175 5.175 5.160 0.015 RESID 2 (N): C 175.200 175.200 173.994 1.206 RESID 2 (N): CA 52.920 52.920 52.278 0.642 RESID 2 (N): CB 40.000 40.000 41.646 -1.646 RESID 2 (N): H 9.392 9.392 8.362 1.030 RESID 3 (M): N 120.660 120.660 119.137 1.523 RESID 3 (M): HA 5.565 5.565 4.843 0.722 RESID 3 (M): C 174.200 174.200 175.596 -1.396 RESID 3 (M): CA 54.550 54.550 54.686 -0.136 RESID 3 (M): CB 34.100 34.100 34.524 -0.424 RESID 3 (M): H 8.745 8.745 9.026 -0.281 RESID 4 (G): N 115.792 115.792 110.355 5.437 RESID 4 (G): C 170.444 170.444 171.965 -1.521 RESID 4 (G): CA 42.887 42.887 43.169 -0.282 RESID 4 (G): H 8.989 8.989 9.078 -0.089 RESID 5 (L): N 131.175 131.175 124.755 6.420 RESID 5 (L): HA 6.322 6.322 5.326 0.996 RESID 5 (L): C 175.700 175.700 174.671 1.029 RESID 5 (L): CA 53.320 53.320 53.710 -0.390 RESID 5 (L): CB 44.700 44.700 43.890 0.810 RESID 5 (L): H 8.917 8.917 7.950 0.967 RESID 6 (F): N 125.990 125.990 125.178 0.812 RESID 6 (F): HA 5.738 5.738 5.842 -0.104 RESID 6 (F): C 174.358 174.358 173.472 0.886 RESID 6 (F): CA 55.480 55.480 55.086 0.395 RESID 6 (F): CB 41.050 41.050 41.488 -0.438 RESID 6 (F): H 9.225 9.225 9.351 -0.126 RESID 7 (Y): N 118.040 118.040 118.479 -0.439 RESID 7 (Y): HA 5.929 5.929 5.466 0.463 RESID 7 (Y): C 171.690 171.690 174.429 -2.739 RESID 7 (Y): CA 55.460 55.460 56.323 -0.863 RESID 7 (Y): CB 40.800 40.800 39.991 0.809 RESID 7 (Y): H 8.235 8.235 8.076 0.159 RESID 8 (G): N 106.640 106.640 107.449 -0.809 RESID 8 (G): C 171.682 171.682 173.850 -2.168 RESID 8 (G): CA 44.050 44.050 44.104 -0.054 RESID 8 (G): H 6.996 6.996 8.541 -1.545 RESID 9 (S): N 118.164 118.164 116.068 2.096 RESID 9 (S): C 174.560 174.560 175.148 -0.588 RESID 9 (S): CA 57.140 57.140 58.945 -1.805 RESID 9 (S): H 9.680 9.680 8.580 1.100 RESID 17 (A): HA 3.630 3.630 3.756 -0.126 RESID 17 (A): C 177.740 177.740 178.253 -0.513 RESID 17 (A): CA 54.900 54.900 54.880 0.020 RESID 17 (A): CB 17.790 17.790 18.636 -0.846 RESID 17 (A): H 8.055 8.055 7.939 0.116 RESID 18 (A): N 120.026 120.026 120.703 -0.677 RESID 18 (A): HA 3.713 3.713 3.813 -0.100 RESID 18 (A): C 179.040 179.040 179.181 -0.141 RESID 18 (A): CA 54.860 54.860 55.272 -0.412 RESID 18 (A): CB 18.200 18.200 17.792 0.408 RESID 18 (A): H 7.015 7.015 7.822 -0.807 RESID 19 (E): N 116.656 116.656 118.097 -1.441 RESID 19 (E): HA 3.580 3.580 3.980 -0.400 RESID 19 (E): C 178.487 178.487 178.814 -0.327 RESID 19 (E): CA 59.670 59.670 59.087 0.583 RESID 19 (E): CB 29.400 29.400 28.879 0.521 RESID 20 (K): N 120.100 120.100 120.402 -0.302 RESID 20 (K): HA 4.346 4.346 4.040 0.306 RESID 20 (K): C 175.330 175.330 179.081 -3.751 RESID 20 (K): CA 57.100 57.100 59.377 -2.277 RESID 20 (K): CB 33.000 33.000 32.460 0.540 RESID 21 (I): HA 3.465 3.465 3.647 -0.182 RESID 21 (I): C 177.680 177.680 178.106 -0.426 RESID 21 (I): CA 65.640 65.640 65.645 -0.005 RESID 21 (I): CB 38.030 38.030 37.867 0.163 RESID 21 (I): H 8.220 8.220 8.606 -0.386 RESID 22 (R): N 119.433 119.433 119.691 -0.258 RESID 22 (R): HA 3.550 3.550 3.932 -0.382 RESID 22 (R): C 177.268 177.268 178.273 -1.005 RESID 22 (R): CA 59.760 59.760 59.642 0.118 RESID 22 (R): CB 28.900 28.900 29.834 -0.934 RESID 23 (D): N 118.945 118.945 119.755 -0.810 RESID 23 (D): HA 4.342 4.342 4.461 -0.119 RESID 23 (D): C 178.470 178.470 178.831 -0.361 RESID 23 (D): CA 57.450 57.450 57.212 0.238 RESID 23 (D): CB 40.370 40.370 40.899 -0.529 RESID 24 (I): N 121.200 121.200 119.269 1.931 RESID 24 (I): HA 3.734 3.734 3.814 -0.080 RESID 24 (I): C 178.297 178.297 177.886 0.411 RESID 24 (I): CA 64.500 64.500 64.687 -0.187 RESID 24 (I): CB 38.740 38.740 38.472 0.268 RESID 24 (I): H 8.160 8.160 8.108 0.052 RESID 25 (I): N 121.166 121.166 117.739 3.427 RESID 25 (I): HA 3.643 3.643 3.890 -0.247 RESID 25 (I): C 176.825 176.825 176.647 0.178 RESID 25 (I): CA 65.890 65.890 63.121 2.769 RESID 25 (I): CB 37.750 37.750 38.854 -1.104 RESID 25 (I): H 8.480 8.480 7.999 0.481 RESID 26 (G): N 109.050 109.050 104.880 4.170 RESID 26 (G): C 173.800 173.800 172.551 1.249 RESID 26 (G): CA 44.400 44.400 44.475 -0.075 RESID 26 (G): H 7.945 7.945 7.711 0.234 RESID 27 (P): HA 4.363 4.363 4.486 -0.123 RESID 27 (P): C 177.157 177.157 176.977 0.180 RESID 27 (P): CA 64.530 64.530 63.745 0.785 RESID 27 (P): CB 32.000 32.000 32.125 -0.125 RESID 28 (E): N 116.510 116.510 116.946 -0.436 RESID 28 (E): HA 4.260 4.260 4.251 0.009 RESID 28 (E): C 177.000 177.000 176.997 0.003 RESID 28 (E): CA 57.680 57.680 57.696 -0.016 RESID 28 (E): CB 28.620 28.620 29.235 -0.615 RESID 29 (L): N 120.334 120.334 112.591 7.743 RESID 29 (L): HA 4.650 4.650 4.778 -0.128 RESID 29 (L): C 175.676 175.676 174.924 0.752 RESID 29 (L): CA 55.924 55.924 54.767 1.157 RESID 29 (L): CB 44.880 44.880 43.918 0.962 RESID 29 (L): H 7.924 7.924 7.500 0.424 RESID 30 (V): N 118.900 118.900 121.051 -2.151 RESID 30 (V): HA 4.639 4.639 5.101 -0.462 RESID 30 (V): C 174.368 174.368 175.797 -1.429 RESID 30 (V): CA 61.110 61.110 60.939 0.171 RESID 30 (V): CB 34.500 34.500 35.041 -0.541 RESID 30 (V): H 7.486 7.486 7.417 0.069 RESID 31 (T): N 124.000 124.000 120.361 3.639 RESID 31 (T): HA 4.331 4.331 4.758 -0.427 RESID 31 (T): C 172.670 172.670 173.408 -0.738 RESID 31 (T): CA 61.784 61.784 61.141 0.643 RESID 31 (T): CB 70.483 70.483 71.368 -0.885 RESID 31 (T): H 7.947 7.947 8.357 -0.410 RESID 32 (L): N 127.408 127.408 126.001 1.407 RESID 32 (L): HA 4.637 4.637 4.472 0.165 RESID 32 (L): C 176.425 176.425 176.565 -0.140 RESID 32 (L): CA 54.760 54.760 55.127 -0.367 RESID 32 (L): CB 43.809 43.809 42.784 1.025 RESID 32 (L): H 8.614 8.614 8.721 -0.107 RESID 33 (H): N 120.230 120.230 124.040 -3.810 RESID 33 (H): HA 4.420 4.420 4.731 -0.311 RESID 33 (H): C 171.914 171.914 174.007 -2.093 RESID 33 (H): CA 55.300 55.300 54.222 1.077 RESID 33 (H): CB 32.050 32.050 31.167 0.883 RESID 33 (H): H 9.130 9.130 9.056 0.074 RESID 34 (N): N 123.987 123.987 121.073 2.914 RESID 34 (N): HA 3.600 3.600 3.774 -0.174 RESID 34 (N): C 177.930 177.930 175.562 2.368 RESID 34 (N): CA 51.730 51.730 52.862 -1.132 RESID 34 (N): CB 38.747 38.747 38.072 0.675 RESID 34 (N): H 8.759 8.759 8.503 0.256 RESID 35 (L): N 128.751 128.751 126.143 2.608 RESID 35 (L): HA 4.290 4.290 3.977 0.313 RESID 35 (L): C 177.363 177.363 178.640 -1.277 RESID 35 (L): CA 56.550 56.550 57.294 -0.744 RESID 35 (L): CB 42.762 42.762 41.833 0.929 RESID 35 (L): H 8.758 8.758 8.532 0.226 RESID 36 (K): N 120.870 120.870 117.517 3.353 RESID 36 (K): HA 3.933 3.933 4.099 -0.166 RESID 36 (K): C 176.540 176.540 177.413 -0.873 RESID 36 (K): CA 59.260 59.260 58.484 0.776 RESID 36 (K): CB 32.800 32.800 32.313 0.487 RESID 37 (D): N 115.288 115.288 116.981 -1.693 RESID 37 (D): HA 4.747 4.747 4.655 0.092 RESID 37 (D): C 175.500 175.500 176.142 -0.642 RESID 37 (D): CA 54.805 54.805 55.056 -0.251 RESID 37 (D): CB 44.650 44.650 42.521 2.129 RESID 38 (D): N 121.550 121.550 118.329 3.221 RESID 38 (D): HA 4.865 4.865 4.930 -0.065 RESID 38 (D): C 174.895 174.895 174.822 0.073 RESID 38 (D): CA 52.840 52.840 53.118 -0.278 RESID 38 (D): CB 42.240 42.240 44.178 -1.938 RESID 39 (S): N 115.170 115.170 118.085 -2.915 RESID 39 (S): HA 4.600 4.600 4.706 -0.106 RESID 39 (S): C 174.930 174.930 174.357 0.573 RESID 39 (S): CA 54.786 54.786 57.520 -2.733 RESID 39 (S): CB 64.840 64.840 63.211 1.629 RESID 39 (S): H 8.330 8.330 8.704 -0.374 RESID 40 (P): HA 4.000 4.000 4.485 -0.485 RESID 40 (P): C 176.620 176.620 177.929 -1.309 RESID 40 (P): CA 63.870 63.870 65.044 -1.174 RESID 40 (P): CB 31.360 31.360 31.818 -0.458 RESID 41 (K): N 120.913 120.913 117.796 3.117 RESID 41 (K): HA 3.896 3.896 4.205 -0.309 RESID 41 (K): C 179.580 179.580 178.520 1.060 RESID 41 (K): CA 58.000 58.000 57.805 0.195 RESID 41 (K): CB 32.100 32.100 31.195 0.905 RESID 42 (L): N 118.206 118.206 120.785 -2.579 RESID 42 (L): HA 4.025 4.025 4.042 -0.017 RESID 42 (L): C 178.630 178.630 178.549 0.081 RESID 42 (L): CA 57.030 57.030 57.039 -0.009 RESID 42 (L): CB 41.820 41.820 40.773 1.047 RESID 42 (L): H 7.598 7.598 7.607 -0.009 RESID 43 (M): N 118.913 118.913 116.968 1.945 RESID 43 (M): HA 3.760 3.760 4.149 -0.389 RESID 43 (M): C 177.710 177.710 177.815 -0.105 RESID 43 (M): CA 59.864 59.864 58.411 1.452 RESID 43 (M): CB 32.680 32.680 31.895 0.785 RESID 43 (M): H 8.180 8.180 8.071 0.109 RESID 44 (E): N 110.906 110.906 117.802 -6.896 RESID 44 (E): HA 3.732 3.732 4.098 -0.366 RESID 44 (E): C 178.120 178.120 178.970 -0.850 RESID 44 (E): CA 59.450 59.450 58.905 0.545 RESID 44 (E): CB 29.800 29.800 29.579 0.221 RESID 45 (Q): N 115.770 115.770 118.020 -2.250 RESID 45 (Q): HA 4.190 4.190 3.986 0.204 RESID 45 (Q): C 175.480 175.480 176.455 -0.975 RESID 45 (Q): CA 56.100 56.100 57.327 -1.227 RESID 45 (Q): CB 28.490 28.490 28.802 -0.312 RESID 45 (Q): H 7.517 7.517 7.517 -0.000 RESID 46 (Y): N 117.840 117.840 117.001 0.839 RESID 46 (Y): HA 4.660 4.660 4.538 0.122 RESID 46 (Y): C 175.480 175.480 176.706 -1.226 RESID 46 (Y): CA 58.827 58.827 58.424 0.403 RESID 46 (Y): CB 41.720 41.720 38.726 2.994 RESID 46 (Y): H 6.955 6.955 7.389 -0.434 RESID 47 (D): N 121.540 121.540 121.826 -0.286 RESID 47 (D): HA 4.696 4.696 4.634 0.062 RESID 47 (D): C 175.677 175.677 175.630 0.047 RESID 47 (D): CA 56.812 56.812 56.724 0.088 RESID 47 (D): CB 42.978 42.978 42.202 0.776 RESID 48 (V): N 118.666 118.666 117.045 1.621 RESID 48 (V): HA 5.057 5.057 5.081 -0.024 RESID 48 (V): C 174.180 174.180 173.563 0.617 RESID 48 (V): CA 60.000 60.000 59.853 0.147 RESID 48 (V): CB 36.200 36.200 34.847 1.353 RESID 48 (V): H 7.631 7.631 8.165 -0.534 RESID 49 (L): N 128.300 128.300 129.563 -1.263 RESID 49 (L): HA 5.600 5.600 5.028 0.572 RESID 49 (L): C 174.810 174.810 174.984 -0.174 RESID 49 (L): CA 52.230 52.230 54.314 -2.084 RESID 49 (L): CB 45.400 45.400 44.788 0.612 RESID 49 (L): H 9.469 9.469 8.613 0.856 RESID 50 (I): N 124.400 124.400 127.377 -2.977 RESID 50 (I): HA 5.650 5.650 4.684 0.966 RESID 50 (I): C 175.286 175.286 174.331 0.955 RESID 50 (I): CA 59.900 59.900 61.474 -1.575 RESID 50 (I): CB 40.200 40.200 39.512 0.688 RESID 50 (I): H 9.213 9.213 9.223 -0.010 RESID 51 (L): N 127.410 127.410 129.114 -1.704 RESID 51 (L): HA 6.070 6.070 4.596 1.474 RESID 51 (L): C 174.540 174.540 174.489 0.051 RESID 51 (L): CA 52.950 52.950 52.559 0.391 RESID 51 (L): CB 43.190 43.190 44.953 -1.763 RESID 51 (L): H 9.256 9.256 8.925 0.331 RESID 52 (G): N 108.290 108.290 113.214 -4.924 RESID 52 (G): C 174.330 174.330 171.139 3.191 RESID 52 (G): CA 44.040 44.040 43.107 0.933 RESID 52 (G): H 8.949 8.949 8.348 0.601 RESID 53 (I): N 124.912 124.912 121.186 3.726 RESID 53 (I): HA 4.175 4.175 4.394 -0.219 RESID 53 (I): C 174.470 174.470 172.963 1.507 RESID 53 (I): CA 55.850 55.850 57.414 -1.564 RESID 53 (I): CB 42.800 42.800 42.193 0.607 RESID 53 (I): H 8.612 8.612 7.194 1.418 RESID 54 (P): HA 4.812 4.812 4.370 0.442 RESID 54 (P): C 174.565 174.565 175.457 -0.892 RESID 54 (P): CA 61.850 61.850 61.471 0.379 RESID 54 (P): CB 32.400 32.400 31.189 1.211 RESID 55 (T): N 116.040 116.040 119.824 -3.784 RESID 55 (T): HA 4.522 4.522 4.105 0.417 RESID 55 (T): C 173.990 173.990 172.950 1.040 RESID 55 (T): CA 62.845 62.845 61.803 1.042 RESID 55 (T): CB 70.795 70.795 69.816 0.980 RESID 55 (T): H 7.663 7.663 8.314 -0.651 RESID 56 (W): N 130.540 130.540 125.209 5.331 RESID 56 (W): CA 54.800 54.800 55.889 -1.089 RESID 56 (W): H 9.075 9.075 8.053 1.022 RESID 58 (F): HA 4.540 4.540 4.637 -0.097 RESID 58 (F): C 177.070 177.070 177.330 -0.260 RESID 58 (F): CA 55.460 55.460 56.938 -1.478 RESID 58 (F): CB 41.200 41.200 39.847 1.353 RESID 59 (G): N 109.796 109.796 110.779 -0.983 RESID 59 (G): CA 45.763 45.763 45.295 0.468 RESID 59 (G): H 8.392 8.392 8.800 -0.408 RESID 60 (E): C 175.660 175.660 175.755 -0.095 RESID 61 (I): N 122.380 122.380 121.137 1.243 RESID 61 (I): HA 4.440 4.440 3.340 1.100 RESID 61 (I): CA 62.100 62.100 62.383 -0.283 RESID 61 (I): CB 38.750 38.750 37.137 1.613 RESID 61 (I): H 8.436 8.436 8.169 0.267 RESID 62 (Q): CB 30.570 30.570 28.666 1.904 RESID 63 (E): HA 4.030 4.030 3.889 0.141 RESID 63 (E): C 177.134 177.134 178.180 -1.046 RESID 63 (E): CA 60.520 60.520 59.976 0.544 RESID 63 (E): CB 29.650 29.650 29.546 0.104 RESID 64 (D): N 119.630 119.630 118.915 0.715 RESID 64 (D): HA 4.592 4.592 4.463 0.129 RESID 64 (D): C 178.680 178.680 178.212 0.468 RESID 64 (D): CA 57.823 57.823 57.481 0.342 RESID 64 (D): CB 41.100 41.100 40.823 0.277 RESID 65 (W): N 120.535 120.535 120.744 -0.209 RESID 65 (W): HA 4.325 4.325 4.341 -0.016 RESID 65 (W): C 178.684 178.684 177.791 0.893 RESID 65 (W): CA 60.500 60.500 60.928 -0.428 RESID 65 (W): CB 30.100 30.100 30.278 -0.178 RESID 65 (W): H 7.416 7.416 7.624 -0.208 RESID 66 (E): N 120.760 120.760 120.130 0.630 RESID 66 (E): HA 3.820 3.820 4.314 -0.494 RESID 66 (E): C 178.860 178.860 178.885 -0.025 RESID 66 (E): CA 60.100 60.100 59.794 0.306 RESID 66 (E): CB 29.010 29.010 29.532 -0.522 RESID 67 (A): N 118.972 118.972 122.003 -3.031 RESID 67 (A): HA 4.247 4.247 4.234 0.013 RESID 67 (A): C 179.610 179.610 179.015 0.595 RESID 67 (A): CA 54.600 54.600 54.859 -0.259 RESID 67 (A): CB 18.788 18.788 18.818 -0.030 RESID 67 (A): H 7.690 7.690 8.444 -0.754 RESID 68 (V): N 107.530 107.530 111.949 -4.419 RESID 68 (V): HA 4.710 4.710 4.307 0.403 RESID 68 (V): C 176.800 176.800 177.186 -0.386 RESID 68 (V): CA 60.060 60.060 62.371 -2.311 RESID 68 (V): CB 32.600 32.600 32.159 0.441 RESID 68 (V): H 7.240 7.240 7.444 -0.204 RESID 69 (W): N 126.960 126.960 125.648 1.312 RESID 69 (W): HA 4.182 4.182 4.008 0.174 RESID 69 (W): C 178.640 178.640 176.675 1.965 RESID 69 (W): CA 61.300 61.300 61.953 -0.653 RESID 69 (W): CB 31.570 31.570 29.008 2.562 RESID 69 (W): H 7.810 7.810 8.266 -0.456 RESID 70 (D): N 114.644 114.644 116.449 -1.805 RESID 70 (D): HA 4.519 4.519 4.248 0.271 RESID 70 (D): C 178.685 178.685 178.037 0.648 RESID 70 (D): CA 56.000 56.000 56.335 -0.335 RESID 70 (D): CB 39.810 39.810 41.042 -1.232 RESID 71 (Q): N 120.100 120.100 117.087 3.013 RESID 71 (Q): HA 4.190 4.190 4.240 -0.050 RESID 71 (Q): C 178.870 178.870 178.223 0.647 RESID 71 (Q): CA 57.617 57.617 56.998 0.619 RESID 71 (Q): CB 28.820 28.820 29.501 -0.681 RESID 71 (Q): H 7.980 7.980 7.917 0.063 RESID 72 (L): N 117.535 117.535 120.212 -2.677 RESID 72 (L): HA 3.797 3.797 3.945 -0.148 RESID 72 (L): C 178.308 178.308 178.080 0.228 RESID 72 (L): CA 57.340 57.340 57.240 0.100 RESID 72 (L): CB 41.700 41.700 41.546 0.154 RESID 72 (L): H 7.435 7.435 7.746 -0.311 RESID 73 (D): N 115.534 115.534 117.472 -1.938 RESID 73 (D): HA 4.150 4.150 4.422 -0.272 RESID 73 (D): C 177.553 177.553 176.801 0.752 RESID 73 (D): CA 57.350 57.350 56.196 1.154 RESID 73 (D): CB 40.040 40.040 41.592 -1.552 RESID 74 (D): N 117.300 117.300 120.175 -2.875 RESID 74 (D): HA 4.706 4.706 4.496 0.210 RESID 74 (D): C 176.424 176.424 177.231 -0.807 RESID 74 (D): CA 54.170 54.170 55.557 -1.387 RESID 74 (D): CB 41.820 41.820 41.353 0.467 RESID 75 (L): N 118.500 118.500 120.369 -1.869 RESID 75 (L): HA 4.295 4.295 4.168 0.127 RESID 75 (L): C 176.800 176.800 176.484 0.316 RESID 75 (L): CA 54.400 54.400 55.027 -0.627 RESID 75 (L): CB 43.280 43.280 41.833 1.447 RESID 75 (L): H 6.966 6.966 7.328 -0.362 RESID 76 (N): N 123.040 123.040 120.768 2.272 RESID 76 (N): HA 4.862 4.862 4.623 0.239 RESID 76 (N): C 174.927 174.927 174.792 0.135 RESID 76 (N): CA 51.881 51.881 53.544 -1.663 RESID 76 (N): CB 37.510 37.510 38.443 -0.933 RESID 76 (N): H 9.882 9.882 9.024 0.858 RESID 77 (L): N 123.614 123.614 123.412 0.202 RESID 77 (L): HA 4.370 4.370 4.548 -0.178 RESID 77 (L): C 175.110 175.110 176.665 -1.555 RESID 77 (L): CA 52.200 52.200 54.066 -1.866 RESID 77 (L): CB 42.786 42.786 42.780 0.006 RESID 77 (L): H 8.700 8.700 7.893 0.807 RESID 78 (E): N 120.822 120.822 121.538 -0.716 RESID 78 (E): HA 3.900 3.900 4.248 -0.348 RESID 78 (E): C 178.670 178.670 178.078 0.592 RESID 78 (E): CA 58.700 58.700 58.052 0.648 RESID 78 (E): CB 29.467 29.467 29.445 0.022 RESID 79 (G): N 113.160 113.160 113.989 -0.829 RESID 79 (G): C 174.523 174.523 173.669 0.854 RESID 79 (G): CA 45.420 45.420 45.433 -0.013 RESID 79 (G): H 8.450 8.450 8.815 -0.365 RESID 80 (K): N 120.283 120.283 119.559 0.724 RESID 80 (K): HA 4.358 4.358 4.378 -0.020 RESID 80 (K): C 175.304 175.304 176.054 -0.750 RESID 80 (K): CA 56.890 56.890 55.807 1.083 RESID 80 (K): CB 33.120 33.120 34.038 -0.918 RESID 81 (I): N 122.288 122.288 121.399 0.889 RESID 81 (I): HA 4.806 4.806 4.408 0.398 RESID 81 (I): C 174.750 174.750 175.481 -0.731 RESID 81 (I): CA 59.820 59.820 61.762 -1.942 RESID 81 (I): CB 38.850 38.850 38.481 0.369 RESID 81 (I): H 7.405 7.405 8.409 -1.004 RESID 82 (V): N 127.793 127.793 125.384 2.409 RESID 82 (V): HA 5.280 5.280 4.963 0.317 RESID 82 (V): C 172.680 172.680 173.941 -1.261 RESID 82 (V): CA 60.100 60.100 60.189 -0.089 RESID 82 (V): CB 35.280 35.280 36.518 -1.238 RESID 82 (V): H 8.800 8.800 8.983 -0.183 RESID 83 (A): N 130.911 130.911 128.473 2.438 RESID 83 (A): HA 5.389 5.389 5.747 -0.358 RESID 83 (A): C 175.870 175.870 175.868 0.002 RESID 83 (A): CA 50.000 50.000 49.540 0.460 RESID 83 (A): CB 23.722 23.722 22.930 0.792 RESID 83 (A): H 9.252 9.252 8.731 0.521 RESID 84 (L): N 124.269 124.269 122.232 2.037 RESID 84 (L): HA 5.508 5.508 5.533 -0.025 RESID 84 (L): C 175.490 175.490 175.731 -0.241 RESID 84 (L): CA 53.670 53.670 54.312 -0.642 RESID 84 (L): CB 45.000 45.000 46.225 -1.225 RESID 84 (L): H 10.378 10.378 8.773 1.605 RESID 85 (Y): N 115.826 115.826 118.528 -2.702 RESID 85 (Y): HA 4.950 4.950 5.189 -0.239 RESID 85 (Y): C 172.661 172.661 173.626 -0.965 RESID 85 (Y): CA 55.853 55.853 55.250 0.603 RESID 85 (Y): CB 43.200 43.200 41.236 1.964 RESID 85 (Y): H 9.200 9.200 8.556 0.644 RESID 86 (G): N 106.802 106.802 105.124 1.678 RESID 86 (G): C 170.348 170.348 170.803 -0.455 RESID 86 (G): CA 44.687 44.687 44.549 0.138 RESID 86 (G): H 8.752 8.752 8.290 0.462 RESID 87 (L): N 120.860 120.860 121.061 -0.201 RESID 87 (L): HA 5.476 5.476 5.101 0.375 RESID 87 (L): C 177.720 177.720 174.712 3.008 RESID 87 (L): CA 52.630 52.630 51.885 0.745 RESID 87 (L): CB 45.900 45.900 45.042 0.858 RESID 87 (L): H 6.320 6.320 7.704 -1.384 RESID 88 (G): N 109.910 109.910 111.465 -1.555 RESID 88 (G): C 171.386 171.386 171.542 -0.156 RESID 88 (G): CA 45.710 45.710 45.130 0.580 RESID 88 (G): H 8.320 8.320 8.099 0.221 RESID 89 (D): N 121.580 121.580 118.194 3.386 RESID 89 (D): HA 5.190 5.190 5.179 0.011 RESID 89 (D): C 176.608 176.608 176.501 0.107 RESID 89 (D): CA 52.200 52.200 52.847 -0.647 RESID 89 (D): CB 41.900 41.900 43.230 -1.330 RESID 90 (Q): N 123.900 123.900 125.406 -1.506 RESID 90 (Q): HA 3.645 3.645 4.210 -0.565 RESID 90 (Q): C 173.523 173.523 176.246 -2.723 RESID 90 (Q): CA 58.706 58.706 58.074 0.632 RESID 90 (Q): CB 28.800 28.800 28.505 0.295 RESID 90 (Q): H 8.726 8.726 8.847 -0.121 RESID 91 (L): N 117.080 117.080 119.210 -2.130 RESID 91 (L): HA 4.470 4.470 4.126 0.344 RESID 91 (L): C 179.840 179.840 178.605 1.235 RESID 91 (L): CA 55.800 55.800 55.943 -0.143 RESID 91 (L): CB 41.640 41.640 41.920 -0.280 RESID 91 (L): H 7.092 7.092 8.648 -1.556 RESID 92 (G): N 110.460 110.460 106.133 4.327 RESID 92 (G): C 174.824 174.824 174.927 -0.103 RESID 92 (G): CA 46.390 46.390 46.377 0.013 RESID 92 (G): H 9.243 9.243 8.663 0.580 RESID 93 (Y): N 118.140 118.140 120.131 -1.991 RESID 93 (Y): HA 5.173 5.173 5.012 0.161 RESID 93 (Y): C 177.805 177.805 178.170 -0.365 RESID 93 (Y): CA 57.430 57.430 58.471 -1.041 RESID 93 (Y): CB 39.300 39.300 39.440 -0.140 RESID 93 (Y): H 7.252 7.252 7.647 -0.395 RESID 94 (G): N 112.455 112.455 106.295 6.160 RESID 94 (G): C 177.740 177.740 175.838 1.902 RESID 94 (G): CA 49.880 49.880 46.832 3.048 RESID 94 (G): H 8.154 8.154 8.676 -0.522 RESID 95 (E): N 123.040 123.040 121.487 1.553 RESID 95 (E): HA 4.000 4.000 4.153 -0.153 RESID 95 (E): C 175.145 175.145 177.414 -2.269 RESID 95 (E): CA 57.950 57.950 57.845 0.105 RESID 95 (E): CB 27.400 27.400 29.394 -1.994 RESID 96 (W): N 118.000 118.000 117.537 0.463 RESID 96 (W): HA 5.213 5.213 4.977 0.236 RESID 96 (W): C 176.616 176.616 175.556 1.060 RESID 96 (W): CA 57.120 57.120 55.230 1.890 RESID 96 (W): CB 29.970 29.970 28.935 1.035 RESID 96 (W): H 7.785 7.785 7.800 -0.015 RESID 97 (F): N 123.268 123.268 123.249 0.019 RESID 97 (F): HA 4.660 4.660 4.392 0.268 RESID 97 (F): CA 58.742 58.742 59.468 -0.726 RESID 97 (F): CB 40.835 40.835 39.932 0.903 RESID 97 (F): H 7.054 7.054 8.393 -1.339 RESID 98 (L): HA 3.440 3.440 3.421 0.019 RESID 98 (L): C 176.613 176.613 177.004 -0.391 RESID 98 (L): CA 56.000 56.000 54.914 1.086 RESID 98 (L): CB 38.600 38.600 39.203 -0.603 RESID 98 (L): H 8.584 8.584 8.071 0.513 RESID 99 (D): N 123.268 123.268 120.492 2.776 RESID 99 (D): HA 3.965 3.965 4.243 -0.278 RESID 99 (D): C 178.876 178.876 176.841 2.035 RESID 99 (D): CA 59.260 59.260 57.384 1.876 RESID 99 (D): CB 40.350 40.350 41.039 -0.689 RESID 100 (A): N 119.124 119.124 121.328 -2.204 RESID 100 (A): HA 3.822 3.822 3.973 -0.151 RESID 100 (A): C 178.490 178.490 179.481 -0.991 RESID 100 (A): CA 55.100 55.100 54.744 0.356 RESID 100 (A): CB 19.700 19.700 17.852 1.847 RESID 100 (A): H 8.400 8.400 7.450 0.950 RESID 101 (L): N 118.687 118.687 120.256 -1.569 RESID 101 (L): HA 3.674 3.674 3.893 -0.219 RESID 101 (L): C 179.050 179.050 178.713 0.337 RESID 101 (L): CA 57.800 57.800 57.022 0.778 RESID 101 (L): CB 42.650 42.650 41.522 1.128 RESID 101 (L): H 6.518 6.518 7.128 -0.610 RESID 102 (G): N 104.410 104.410 106.510 -2.100 RESID 102 (G): C 176.056 176.056 176.056 0.000 RESID 102 (G): CA 47.750 47.750 47.224 0.526 RESID 102 (G): H 7.712 7.712 8.330 -0.618 RESID 103 (M): N 120.550 120.550 121.325 -0.775 RESID 103 (M): HA 4.256 4.256 4.260 -0.004 RESID 103 (M): C 179.650 179.650 178.115 1.535 RESID 103 (M): CA 59.450 59.450 59.819 -0.369 RESID 103 (M): CB 32.300 32.300 32.859 -0.559 RESID 103 (M): H 8.485 8.485 8.357 0.128 RESID 104 (L): N 123.480 123.480 120.331 3.149 RESID 104 (L): HA 4.061 4.061 4.226 -0.165 RESID 104 (L): C 177.750 177.750 179.011 -1.261 RESID 104 (L): CA 58.100 58.100 58.017 0.083 RESID 104 (L): CB 41.450 41.450 40.930 0.520 RESID 104 (L): H 8.392 8.392 8.147 0.245 RESID 105 (H): N 119.570 119.570 120.508 -0.938 RESID 105 (H): HA 3.852 3.852 4.226 -0.374 RESID 105 (H): C 177.550 177.550 177.436 0.114 RESID 105 (H): CA 61.000 61.000 61.028 -0.028 RESID 105 (H): CB 28.820 28.820 30.257 -1.437 RESID 105 (H): H 8.247 8.247 8.828 -0.581 RESID 106 (D): N 119.780 119.780 120.225 -0.445 RESID 106 (D): HA 4.333 4.333 4.375 -0.042 RESID 106 (D): C 179.410 179.410 178.164 1.246 RESID 106 (D): CA 57.800 57.800 57.447 0.353 RESID 106 (D): CB 40.600 40.600 41.077 -0.477 RESID 107 (K): N 121.660 121.660 119.910 1.750 RESID 107 (K): HA 4.100 4.100 4.063 0.037 RESID 107 (K): C 178.316 178.316 179.265 -0.949 RESID 107 (K): CA 58.750 58.750 59.213 -0.463 RESID 107 (K): CB 31.850 31.850 32.628 -0.778 RESID 108 (L): N 116.050 116.050 118.851 -2.801 RESID 108 (L): HA 4.010 4.010 4.203 -0.193 RESID 108 (L): C 179.050 179.050 178.330 0.720 RESID 108 (L): CA 56.240 56.240 56.994 -0.754 RESID 108 (L): CB 41.800 41.800 42.170 -0.370 RESID 108 (L): H 8.072 8.072 8.219 -0.147 RESID 109 (S): N 116.280 116.280 114.613 1.667 RESID 109 (S): HA 4.300 4.300 4.424 -0.124 RESID 109 (S): C 175.848 175.848 176.426 -0.578 RESID 109 (S): CA 62.410 62.410 61.997 0.413 RESID 109 (S): CB 62.850 62.850 63.067 -0.217 RESID 109 (S): H 8.366 8.366 8.489 -0.123 RESID 110 (T): N 110.416 110.416 112.580 -2.164 RESID 110 (T): HA 4.614 4.614 4.378 0.236 RESID 110 (T): C 175.675 175.675 175.341 0.334 RESID 110 (T): CA 62.030 62.030 64.086 -2.056 RESID 110 (T): CB 68.810 68.810 68.750 0.060 RESID 110 (T): H 7.185 7.185 7.745 -0.560 RESID 111 (K): N 120.090 120.090 120.555 -0.465 RESID 111 (K): HA 4.513 4.513 4.410 0.103 RESID 111 (K): C 176.814 176.814 176.707 0.107 RESID 111 (K): CA 55.730 55.730 55.676 0.054 RESID 111 (K): CB 30.930 30.930 32.394 -1.464 RESID 112 (G): N 107.540 107.540 108.227 -0.687 RESID 112 (G): C 176.223 176.223 174.373 1.850 RESID 112 (G): CA 46.926 46.926 45.598 1.328 RESID 112 (G): H 8.315 8.315 7.646 0.669 RESID 113 (V): N 113.536 113.536 116.194 -2.658 RESID 113 (V): HA 4.494 4.494 4.398 0.096 RESID 113 (V): C 174.560 174.560 174.926 -0.366 RESID 113 (V): CA 59.550 59.550 60.553 -1.003 RESID 113 (V): CB 32.800 32.800 32.012 0.788 RESID 113 (V): H 6.835 6.835 7.030 -0.195 RESID 114 (K): N 122.920 122.920 122.191 0.729 RESID 114 (K): HA 4.494 4.494 4.414 0.080 RESID 114 (K): C 174.925 174.925 174.764 0.161 RESID 114 (K): CA 54.280 54.280 54.126 0.154 RESID 114 (K): CB 33.630 33.630 33.801 -0.171 RESID 115 (F): N 123.140 123.140 124.850 -1.710 RESID 115 (F): HA 5.700 5.700 5.313 0.387 RESID 115 (F): C 177.580 177.580 176.049 1.531 RESID 115 (F): CA 58.677 58.677 57.226 1.451 RESID 115 (F): CB 41.120 41.120 40.157 0.963 RESID 115 (F): H 8.506 8.506 8.491 0.015 RESID 116 (V): N 115.737 115.737 117.679 -1.942 RESID 116 (V): HA 4.478 4.478 4.857 -0.379 RESID 116 (V): C 175.300 175.300 175.536 -0.236 RESID 116 (V): CA 58.877 58.877 59.723 -0.846 RESID 116 (V): CB 34.120 34.120 35.050 -0.930 RESID 116 (V): H 8.860 8.860 8.923 -0.063 RESID 117 (G): N 108.137 108.137 110.333 -2.196 RESID 117 (G): C 176.110 176.110 174.988 1.122 RESID 117 (G): CA 47.500 47.500 45.766 1.734 RESID 117 (G): H 9.838 9.838 9.454 0.384 RESID 118 (Y): N 120.380 120.380 120.171 0.209 RESID 118 (Y): HA 4.970 4.970 4.758 0.212 RESID 118 (Y): C 177.630 177.630 175.734 1.896 RESID 118 (Y): CA 55.800 55.800 57.694 -1.894 RESID 118 (Y): CB 35.970 35.970 38.988 -3.018 RESID 118 (Y): H 8.652 8.652 8.062 0.590 RESID 119 (W): N 126.040 126.040 122.763 3.277 RESID 119 (W): HA 6.021 6.021 5.132 0.889 RESID 119 (W): C 173.000 173.000 173.452 -0.452 RESID 119 (W): CA 53.820 53.820 53.839 -0.019 RESID 119 (W): CB 36.050 36.050 33.489 2.562 RESID 119 (W): H 8.070 8.070 8.624 -0.554 RESID 120 (P): HA 4.784 4.784 4.409 0.375 RESID 120 (P): C 176.870 176.870 176.329 0.541 RESID 120 (P): CA 63.780 63.780 63.584 0.196 RESID 120 (P): CB 31.990 31.990 31.962 0.028 RESID 121 (T): N 109.310 109.310 114.627 -5.317 RESID 121 (T): HA 4.073 4.073 3.944 0.129 RESID 121 (T): C 176.324 176.324 174.846 1.478 RESID 121 (T): CA 61.250 61.250 63.024 -1.774 RESID 121 (T): CB 69.730 69.730 69.039 0.691 RESID 121 (T): H 7.370 7.370 8.633 -1.263 RESID 122 (E): N 123.937 123.937 122.515 1.422 RESID 122 (E): HA 4.224 4.224 4.121 0.103 RESID 122 (E): C 177.737 177.737 177.937 -0.200 RESID 122 (E): CA 58.200 58.200 58.255 -0.055 RESID 122 (E): CB 29.800 29.800 29.134 0.666 RESID 123 (G): N 114.563 114.563 111.952 2.611 RESID 123 (G): C 173.783 173.783 174.063 -0.280 RESID 123 (G): CA 45.380 45.380 45.402 -0.022 RESID 123 (G): H 9.144 9.144 8.944 0.200 RESID 124 (Y): N 118.800 118.800 121.619 -2.819 RESID 124 (Y): HA 5.218 5.218 4.625 0.593 RESID 124 (Y): C 175.673 175.673 175.090 0.583 RESID 124 (Y): CA 56.950 56.950 58.063 -1.113 RESID 124 (Y): CB 41.100 41.100 40.458 0.642 RESID 124 (Y): H 7.895 7.895 7.826 0.069 RESID 125 (E): N 124.790 124.790 122.202 2.588 RESID 125 (E): HA 4.685 4.685 4.607 0.078 RESID 125 (E): C 172.877 172.877 174.942 -2.065 RESID 125 (E): CA 55.700 55.700 55.427 0.273 RESID 125 (E): CB 31.340 31.340 31.068 0.272 RESID 126 (F): N 118.670 118.670 119.210 -0.540 RESID 126 (F): HA 4.841 4.841 4.672 0.169 RESID 126 (F): C 173.800 173.800 173.131 0.669 RESID 126 (F): CA 56.950 56.950 57.952 -1.002 RESID 126 (F): CB 40.300 40.300 39.437 0.863 RESID 126 (F): H 7.645 7.645 8.014 -0.369 RESID 127 (T): N 107.038 107.038 113.760 -6.722 RESID 127 (T): HA 4.370 4.370 4.100 0.270 RESID 127 (T): C 175.100 175.100 174.716 0.384 RESID 127 (T): CA 61.080 61.080 61.339 -0.259 RESID 127 (T): CB 70.500 70.500 69.588 0.912 RESID 127 (T): H 7.306 7.306 8.529 -1.223 RESID 128 (S): N 118.150 118.150 120.676 -2.526 RESID 128 (S): HA 4.650 4.650 4.617 0.033 RESID 128 (S): C 175.760 175.760 173.982 1.778 RESID 128 (S): CA 55.813 55.813 58.797 -2.984 RESID 128 (S): CB 65.300 65.300 63.628 1.672 RESID 128 (S): H 7.354 7.354 7.990 -0.636 RESID 129 (P): HA 4.764 4.764 4.517 0.247 RESID 129 (P): C 178.860 178.860 178.635 0.225 RESID 129 (P): CA 62.728 62.728 63.923 -1.195 RESID 129 (P): CB 32.400 32.400 32.569 -0.169 RESID 130 (K): N 122.158 122.158 119.282 2.876 RESID 130 (K): HA 4.210 4.210 4.165 0.045 RESID 130 (K): C 176.890 176.890 175.369 1.521 RESID 130 (K): CA 61.375 61.375 60.540 0.835 RESID 130 (K): CB 30.350 30.350 31.231 -0.881 RESID 131 (P): HA 4.533 4.533 4.375 0.158 RESID 131 (P): C 173.810 173.810 175.493 -1.683 RESID 131 (P): CA 64.510 64.510 63.191 1.319 RESID 131 (P): CB 31.745 31.745 31.252 0.493 RESID 132 (V): N 114.480 114.480 113.779 0.701 RESID 132 (V): HA 5.158 5.158 4.816 0.342 RESID 132 (V): C 175.137 175.137 174.936 0.201 RESID 132 (V): CA 59.800 59.800 59.206 0.594 RESID 132 (V): CB 34.780 34.780 34.899 -0.119 RESID 132 (V): H 6.716 6.716 7.532 -0.816 RESID 133 (I): N 120.670 120.670 117.653 3.017 RESID 133 (I): HA 4.392 4.392 4.266 0.126 RESID 133 (I): C 175.485 175.485 175.894 -0.409 RESID 133 (I): CA 60.000 60.000 61.019 -1.019 RESID 133 (I): CB 42.020 42.020 38.200 3.820 RESID 133 (I): H 8.740 8.740 8.322 0.418 RESID 134 (A): N 122.454 122.454 123.570 -1.116 RESID 134 (A): HA 3.953 3.953 3.992 -0.039 RESID 134 (A): C 178.387 178.387 177.658 0.729 RESID 134 (A): CA 53.050 53.050 53.452 -0.402 RESID 134 (A): CB 16.982 16.982 18.082 -1.100 RESID 134 (A): H 8.490 8.490 8.534 -0.044 RESID 135 (D): N 117.310 117.310 122.949 -5.639 RESID 135 (D): HA 4.244 4.244 4.550 -0.306 RESID 135 (D): C 176.390 176.390 176.487 -0.097 RESID 135 (D): CA 55.120 55.120 52.995 2.125 RESID 135 (D): CB 39.865 39.865 39.080 0.785 RESID 136 (G): N 104.336 104.336 111.113 -6.777 RESID 136 (G): C 174.940 174.940 175.825 -0.885 RESID 136 (G): CA 45.150 45.150 46.048 -0.898 RESID 136 (G): H 7.592 7.592 8.054 -0.462 RESID 137 (Q): N 118.675 118.675 117.581 1.094 RESID 137 (Q): HA 4.062 4.062 4.192 -0.130 RESID 137 (Q): C 176.420 176.420 175.524 0.896 RESID 137 (Q): CA 57.760 57.760 57.050 0.710 RESID 137 (Q): CB 30.400 30.400 29.592 0.808 RESID 137 (Q): H 7.843 7.843 7.864 -0.021 RESID 138 (L): N 118.160 118.160 117.494 0.666 RESID 138 (L): HA 4.961 4.961 4.360 0.601 RESID 138 (L): C 175.700 175.700 173.985 1.715 RESID 138 (L): CA 53.705 53.705 54.725 -1.020 RESID 138 (L): CB 46.480 46.480 45.720 0.760 RESID 138 (L): H 7.356 7.356 7.159 0.197 RESID 139 (F): N 119.060 119.060 121.915 -2.855 RESID 139 (F): HA 5.344 5.344 4.690 0.654 RESID 139 (F): C 178.850 178.850 177.499 1.351 RESID 139 (F): CA 56.670 56.670 57.719 -1.049 RESID 139 (F): CB 43.652 43.652 39.445 4.207 RESID 139 (F): H 10.026 10.026 9.065 0.961 RESID 140 (V): N 109.905 109.905 117.632 -7.727 RESID 140 (V): HA 3.500 3.500 2.645 0.855 RESID 140 (V): C 172.860 172.860 174.758 -1.898 RESID 140 (V): CA 61.812 61.812 62.451 -0.639 RESID 140 (V): CB 30.250 30.250 30.343 -0.094 RESID 140 (V): H 7.550 7.550 8.374 -0.824 RESID 141 (G): N 106.600 106.600 106.512 0.088 RESID 141 (G): C 171.350 171.350 172.555 -1.205 RESID 141 (G): CA 45.460 45.460 44.322 1.138 RESID 141 (G): H 7.052 7.052 7.205 -0.153 RESID 142 (L): N 117.820 117.820 119.689 -1.869 RESID 142 (L): HA 4.962 4.962 3.776 1.186 RESID 142 (L): CA 55.600 55.600 54.176 1.424 RESID 142 (L): CB 37.930 37.930 42.395 -4.465 RESID 142 (L): H 7.643 7.643 8.198 -0.555 RESID 143 (A): HA 4.220 4.220 3.963 0.257 RESID 143 (A): C 175.505 175.505 176.212 -0.707 RESID 143 (A): CA 49.600 49.600 50.238 -0.638 RESID 143 (A): CB 23.330 23.330 18.037 5.293 RESID 144 (L): N 124.960 124.960 124.718 0.242 RESID 144 (L): HA 4.780 4.780 4.305 0.475 RESID 144 (L): C 174.700 174.700 175.785 -1.085 RESID 144 (L): CA 52.790 52.790 54.163 -1.373 RESID 144 (L): CB 45.300 45.300 43.242 2.058 RESID 144 (L): H 8.583 8.583 8.368 0.215 RESID 145 (D): N 119.100 119.100 119.593 -0.493 RESID 145 (D): HA 5.422 5.422 5.255 0.167 RESID 145 (D): C 176.180 176.180 174.821 1.359 RESID 145 (D): CA 53.600 53.600 52.649 0.951 RESID 145 (D): CB 43.180 43.180 44.558 -1.378 RESID 147 (T): HA 4.093 4.093 4.411 -0.318 RESID 147 (T): C 175.858 175.858 174.771 1.087 RESID 147 (T): CA 66.400 66.400 62.148 4.252 RESID 147 (T): CB 69.400 69.400 70.336 -0.936 RESID 147 (T): H 8.745 8.745 8.397 0.348 RESID 148 (N): N 115.408 115.408 119.076 -3.668 RESID 148 (N): HA 5.010 5.010 4.551 0.459 RESID 148 (N): C 175.750 175.750 175.083 0.667 RESID 148 (N): CA 53.400 53.400 55.166 -1.766 RESID 148 (N): CB 41.900 41.900 39.292 2.608 RESID 148 (N): H 8.975 8.975 8.483 0.492 RESID 149 (Q): N 117.900 117.900 116.496 1.404 RESID 149 (Q): HA 4.936 4.936 4.608 0.328 RESID 149 (Q): C 178.280 178.280 174.548 3.732 RESID 149 (Q): CA 53.730 53.730 54.163 -0.433 RESID 149 (Q): CB 29.790 29.790 30.740 -0.950 RESID 149 (Q): H 7.430 7.430 8.493 -1.063 RESID 150 (Y): N 121.060 121.060 117.081 3.979 RESID 150 (Y): HA 4.671 4.671 4.910 -0.239 RESID 150 (Y): C 178.680 178.680 177.106 1.574 RESID 150 (Y): CA 57.930 57.930 58.782 -0.852 RESID 150 (Y): CB 38.860 38.860 39.846 -0.986 RESID 150 (Y): H 8.115 8.115 8.458 -0.343 RESID 151 (D): N 121.175 121.175 120.418 0.757 RESID 151 (D): CA 57.000 57.000 55.964 1.036 RESID 151 (D): CB 42.000 42.000 40.858 1.141 RESID 152 (L): HA 4.590 4.590 4.352 0.238 RESID 152 (L): C 178.300 178.300 177.913 0.387 RESID 152 (L): CA 54.788 54.788 55.446 -0.658 RESID 152 (L): CB 42.200 42.200 41.828 0.372 RESID 153 (S): N 116.170 116.170 116.295 -0.125 RESID 153 (S): HA 3.911 3.911 4.052 -0.141 RESID 153 (S): CA 63.400 63.400 61.893 1.507 RESID 153 (S): CB 63.200 63.200 63.054 0.146 RESID 153 (S): H 7.378 7.378 7.990 -0.612 RESID 154 (D): N 121.640 121.640 120.978 0.662 RESID 154 (D): HA 4.240 4.240 4.379 -0.139 RESID 154 (D): CA 59.300 59.300 57.212 2.088 RESID 154 (D): CB 40.000 40.000 41.061 -1.061 RESID 155 (E): HA 4.170 4.170 3.984 0.186 RESID 155 (E): C 179.420 179.420 178.911 0.509 RESID 155 (E): CA 59.200 59.200 59.355 -0.155 RESID 155 (E): CB 29.480 29.480 29.676 -0.196 RESID 156 (R): N 121.230 121.230 118.822 2.408 RESID 156 (R): HA 4.276 4.276 4.206 0.070 RESID 156 (R): C 177.350 177.350 179.263 -1.913 RESID 156 (R): CA 59.950 59.950 58.979 0.971 RESID 156 (R): CB 31.100 31.100 29.793 1.307 RESID 157 (I): N 118.190 118.190 119.938 -1.748 RESID 157 (I): HA 3.430 3.430 3.618 -0.188 RESID 157 (I): C 178.480 178.480 177.784 0.696 RESID 157 (I): CA 66.560 66.560 65.242 1.318 RESID 157 (I): CB 38.480 38.480 37.822 0.658 RESID 157 (I): H 8.705 8.705 7.331 1.374 RESID 158 (Q): N 119.975 119.975 120.666 -0.691 RESID 158 (Q): HA 3.956 3.956 3.887 0.069 RESID 158 (Q): C 178.730 178.730 178.284 0.446 RESID 158 (Q): CA 60.700 60.700 59.324 1.376 RESID 158 (Q): CB 28.482 28.482 28.316 0.166 RESID 158 (Q): H 8.262 8.262 8.537 -0.275 RESID 159 (S): N 115.466 115.466 115.170 0.296 RESID 159 (S): HA 4.446 4.446 4.329 0.117 RESID 159 (S): C 177.320 177.320 176.859 0.461 RESID 159 (S): CA 63.500 63.500 61.120 2.380 RESID 159 (S): CB 63.818 63.818 63.277 0.541 RESID 159 (S): H 8.440 8.440 8.254 0.186 RESID 160 (W): N 126.784 126.784 125.226 1.558 RESID 160 (W): HA 4.454 4.454 4.566 -0.112 RESID 160 (W): C 177.934 177.934 177.590 0.344 RESID 160 (W): CA 62.745 62.745 62.111 0.634 RESID 160 (W): CB 29.350 29.350 29.108 0.242 RESID 160 (W): H 9.243 9.243 7.722 1.521 RESID 161 (C): N 116.395 116.395 118.652 -2.257 RESID 161 (C): HA 3.886 3.886 3.599 0.287 RESID 161 (C): C 176.245 176.245 177.004 -0.759 RESID 161 (C): CA 65.300 65.300 64.698 0.602 RESID 161 (C): CB 27.723 27.723 27.000 0.723 RESID 161 (C): H 8.845 8.845 9.026 -0.181 RESID 162 (E): N 118.030 118.030 119.377 -1.347 RESID 162 (E): HA 3.920 3.920 3.870 0.050 RESID 162 (E): C 178.700 178.700 178.796 -0.096 RESID 162 (E): CA 59.800 59.800 59.513 0.287 RESID 162 (E): CB 29.500 29.500 29.248 0.252 RESID 163 (Q): N 120.650 120.650 119.658 0.992 RESID 163 (Q): HA 4.173 4.173 4.080 0.093 RESID 163 (Q): C 179.700 179.700 178.503 1.197 RESID 163 (Q): CA 59.688 59.688 58.982 0.706 RESID 163 (Q): CB 28.900 28.900 28.876 0.024 RESID 163 (Q): H 8.148 8.148 7.704 0.444 RESID 164 (I): N 114.836 114.836 117.483 -2.647 RESID 164 (I): HA 4.060 4.060 3.649 0.411 RESID 164 (I): C 178.676 178.676 177.687 0.989 RESID 164 (I): CA 66.160 66.160 64.394 1.766 RESID 164 (I): CB 37.630 37.630 37.319 0.312 RESID 164 (I): H 8.958 8.958 8.297 0.661 RESID 165 (L): N 123.700 123.700 119.929 3.771 RESID 165 (L): HA 4.100 4.100 4.013 0.087 RESID 165 (L): C 180.548 180.548 178.425 2.123 RESID 165 (L): CA 58.150 58.150 58.251 -0.101 RESID 165 (L): CB 41.130 41.130 41.426 -0.296 RESID 165 (L): H 7.830 7.830 7.950 -0.120 RESID 166 (N): N 120.160 120.160 118.323 1.837 RESID 166 (N): HA 4.570 4.570 4.365 0.205 RESID 166 (N): C 175.690 175.690 177.396 -1.706 RESID 166 (N): CA 55.946 55.946 56.994 -1.048 RESID 166 (N): CB 38.480 38.480 38.367 0.113 RESID 166 (N): H 7.706 7.706 7.767 -0.061 RESID 167 (E): N 121.286 121.286 120.881 0.405 RESID 167 (E): HA 4.104 4.104 4.108 -0.004 RESID 167 (E): C 180.520 180.520 179.250 1.270 RESID 167 (E): CA 59.920 59.920 59.329 0.591 RESID 167 (E): CB 30.925 30.925 29.703 1.222 RESID 168 (M): N 118.622 118.622 115.827 2.795 RESID 168 (M): HA 3.996 3.996 4.354 -0.358 RESID 168 (M): C 176.856 176.856 177.440 -0.584 RESID 168 (M): CA 59.500 59.500 58.208 1.292 RESID 168 (M): CB 33.700 33.700 32.845 0.855 RESID 168 (M): H 8.723 8.723 8.338 0.385 RESID 169 (A): N 121.760 121.760 122.479 -0.719 RESID 169 (A): HA 4.156 4.156 4.347 -0.191 RESID 169 (A): C 179.790 179.790 180.091 -0.301 RESID 169 (A): CA 54.800 54.800 54.130 0.670 RESID 169 (A): CB 18.220 18.220 19.254 -1.034 RESID 169 (A): H 7.494 7.494 7.564 -0.070 RESID 170 (E): N 116.970 116.970 119.269 -2.299 RESID 170 (E): HA 4.091 4.091 4.080 0.011 RESID 170 (E): C 177.745 177.745 178.887 -1.142 RESID 170 (E): CA 58.000 58.000 58.855 -0.855 RESID 170 (E): CB 29.730 29.730 28.911 0.819 RESID 171 (H): N 118.150 118.150 119.708 -1.558 RESID 171 (H): HA 4.470 4.470 4.248 0.222 RESID 171 (H): C 175.848 175.848 176.063 -0.215 RESID 171 (H): CA 57.600 57.600 58.575 -0.975 RESID 171 (H): CB 30.800 30.800 29.631 1.169 RESID 171 (H): H 7.717 7.717 7.760 -0.043 RESID 172 (Y): N 119.483 119.483 117.549 1.934 RESID 172 (Y): HA 4.591 4.591 4.534 0.057 RESID 172 (Y): C 174.590 174.590 175.496 -0.906 RESID 172 (Y): CA 57.813 57.813 57.009 0.804 RESID 172 (Y): CB 38.900 38.900 37.974 0.926 RESID 172 (Y): H 7.778 7.778 7.819 -0.041 N HA C CA CB H RESID 3 (M): 1.523 0.722 -1.396 -0.136 -0.424 -0.281 RESID 4 (G): 5.437 ----- -1.521 -0.282 ----- -0.089 RESID 5 (L): 6.420 0.996 1.029 -0.390 0.810 0.967 RESID 6 (F): 0.812 -0.104 0.886 0.395 -0.438 -0.126 RESID 7 (Y): -0.439 0.463 -2.739 -0.863 0.809 0.159 RESID 8 (G): -0.809 ----- -2.168 -0.054 ----- -1.545 RESID 9 (S): 2.096 ----- -0.588 -1.805 ----- 1.100 RESID 17 (A): ----- -0.126 -0.513 0.020 -0.846 0.116 RESID 18 (A): -0.677 -0.100 -0.141 -0.412 0.408 -0.807 RESID 19 (E): -1.441 -0.400 -0.327 0.583 0.521 ----- RESID 20 (K): -0.302 0.306 -3.751 -2.277 0.540 ----- RESID 21 (I): ----- -0.182 -0.426 -0.005 0.163 -0.386 RESID 22 (R): -0.258 -0.382 -1.005 0.118 -0.934 ----- RESID 23 (D): -0.810 -0.119 -0.361 0.238 -0.529 ----- RESID 24 (I): 1.931 -0.080 0.411 -0.187 0.268 0.052 RESID 25 (I): 3.427 -0.247 0.178 2.769 -1.104 0.481 RESID 26 (G): 4.170 ----- 1.249 -0.075 ----- 0.234 RESID 27 (P): ----- -0.123 0.180 0.785 -0.125 ----- RESID 28 (E): -0.436 0.009 0.003 -0.016 -0.615 ----- RESID 29 (L): 7.743 -0.128 0.752 1.157 0.962 0.424 RESID 30 (V): -2.151 -0.462 -1.429 0.171 -0.541 0.069 RESID 31 (T): 3.639 -0.427 -0.738 0.643 -0.885 -0.410 RESID 32 (L): 1.407 0.165 -0.140 -0.367 1.025 -0.107 RESID 33 (H): -3.810 -0.311 -2.093 1.077 0.883 0.074 RESID 34 (N): 2.914 -0.174 2.368 -1.132 0.675 0.256 RESID 35 (L): 2.608 0.313 -1.277 -0.744 0.929 0.226 RESID 36 (K): 3.353 -0.166 -0.873 0.776 0.487 ----- RESID 37 (D): -1.693 0.092 -0.642 -0.251 2.129 ----- RESID 38 (D): 3.221 -0.065 0.073 -0.278 -1.938 ----- RESID 39 (S): -2.915 -0.106 0.573 -2.733 1.629 -0.374 RESID 40 (P): ----- -0.485 -1.309 -1.174 -0.458 ----- RESID 41 (K): 3.117 -0.309 1.060 0.195 0.905 ----- RESID 42 (L): -2.579 -0.017 0.081 -0.009 1.047 -0.009 RESID 43 (M): 1.945 -0.389 -0.105 1.452 0.785 0.109 RESID 44 (E): -6.896 -0.366 -0.850 0.545 0.221 ----- RESID 45 (Q): -2.250 0.204 -0.975 -1.227 -0.312 -0.000 RESID 46 (Y): 0.839 0.122 -1.226 0.403 2.994 -0.434 RESID 47 (D): -0.286 0.062 0.047 0.088 0.776 ----- RESID 48 (V): 1.621 -0.024 0.617 0.147 1.353 -0.534 RESID 49 (L): -1.263 0.572 -0.174 -2.084 0.612 0.856 RESID 50 (I): -2.977 0.966 0.955 -1.575 0.688 -0.010 RESID 51 (L): -1.704 1.474 0.051 0.391 -1.763 0.331 RESID 52 (G): -4.924 ----- 3.191 0.933 ----- 0.601 RESID 53 (I): 3.726 -0.219 1.507 -1.564 0.607 1.418 RESID 54 (P): ----- 0.442 -0.892 0.379 1.211 ----- RESID 55 (T): -3.784 0.417 1.040 1.042 0.980 -0.651 RESID 56 (W): 5.331 ----- ----- -1.089 ----- 1.022 RESID 58 (F): ----- -0.097 -0.260 -1.478 1.353 ----- RESID 59 (G): -0.983 ----- ----- 0.468 ----- -0.408 RESID 60 (E): ----- ----- -0.095 ----- ----- ----- RESID 61 (I): 1.243 1.100 ----- -0.283 1.613 0.267 RESID 62 (Q): ----- ----- ----- ----- 1.904 ----- RESID 63 (E): ----- 0.141 -1.046 0.544 0.104 ----- RESID 64 (D): 0.715 0.129 0.468 0.342 0.277 ----- RESID 65 (W): -0.209 -0.016 0.893 -0.428 -0.178 -0.208 RESID 66 (E): 0.630 -0.494 -0.025 0.306 -0.522 ----- RESID 67 (A): -3.031 0.013 0.595 -0.259 -0.030 -0.754 RESID 68 (V): -4.419 0.403 -0.386 -2.311 0.441 -0.204 RESID 69 (W): 1.312 0.174 1.965 -0.653 2.562 -0.456 RESID 70 (D): -1.805 0.271 0.648 -0.335 -1.232 ----- RESID 71 (Q): 3.013 -0.050 0.647 0.619 -0.681 0.063 RESID 72 (L): -2.677 -0.148 0.228 0.100 0.154 -0.311 RESID 73 (D): -1.938 -0.272 0.752 1.154 -1.552 ----- RESID 74 (D): -2.875 0.210 -0.807 -1.387 0.467 ----- RESID 75 (L): -1.869 0.127 0.316 -0.627 1.447 -0.362 RESID 76 (N): 2.272 0.239 0.135 -1.663 -0.933 0.858 RESID 77 (L): 0.202 -0.178 -1.555 -1.866 0.006 0.807 RESID 78 (E): -0.716 -0.348 0.592 0.648 0.022 ----- RESID 79 (G): -0.829 ----- 0.854 -0.013 ----- -0.365 RESID 80 (K): 0.724 -0.020 -0.750 1.083 -0.918 ----- RESID 81 (I): 0.889 0.398 -0.731 -1.942 0.369 -1.004 RESID 82 (V): 2.409 0.317 -1.261 -0.089 -1.238 -0.183 RESID 83 (A): 2.438 -0.358 0.002 0.460 0.792 0.521 RESID 84 (L): 2.037 -0.025 -0.241 -0.642 -1.225 1.605 RESID 85 (Y): -2.702 -0.239 -0.965 0.603 1.964 0.644 RESID 86 (G): 1.678 ----- -0.455 0.138 ----- 0.462 RESID 87 (L): -0.201 0.375 3.008 0.745 0.858 -1.384 RESID 88 (G): -1.555 ----- -0.156 0.580 ----- 0.221 RESID 89 (D): 3.386 0.011 0.107 -0.647 -1.330 ----- RESID 90 (Q): -1.506 -0.565 -2.723 0.632 0.295 -0.121 RESID 91 (L): -2.130 0.344 1.235 -0.143 -0.280 -1.556 RESID 92 (G): 4.327 ----- -0.103 0.013 ----- 0.580 RESID 93 (Y): -1.991 0.161 -0.365 -1.041 -0.140 -0.395 RESID 94 (G): 6.160 ----- 1.902 3.048 ----- -0.522 RESID 95 (E): 1.553 -0.153 -2.269 0.105 -1.994 ----- RESID 96 (W): 0.463 0.236 1.060 1.890 1.035 -0.015 RESID 97 (F): 0.019 0.268 ----- -0.726 0.903 -1.339 RESID 98 (L): ----- 0.019 -0.391 1.086 -0.603 0.513 RESID 99 (D): 2.776 -0.278 2.035 1.876 -0.689 ----- RESID 100 (A): -2.204 -0.151 -0.991 0.356 1.847 0.950 RESID 101 (L): -1.569 -0.219 0.337 0.778 1.128 -0.610 RESID 102 (G): -2.100 ----- 0.000 0.526 ----- -0.618 RESID 103 (M): -0.775 -0.004 1.535 -0.369 -0.559 0.128 RESID 104 (L): 3.149 -0.165 -1.261 0.083 0.520 0.245 RESID 105 (H): -0.938 -0.374 0.114 -0.028 -1.437 -0.581 RESID 106 (D): -0.445 -0.042 1.246 0.353 -0.477 ----- RESID 107 (K): 1.750 0.037 -0.949 -0.463 -0.778 ----- RESID 108 (L): -2.801 -0.193 0.720 -0.754 -0.370 -0.147 RESID 109 (S): 1.667 -0.124 -0.578 0.413 -0.217 -0.123 RESID 110 (T): -2.164 0.236 0.334 -2.056 0.060 -0.560 RESID 111 (K): -0.465 0.103 0.107 0.054 -1.464 ----- RESID 112 (G): -0.687 ----- 1.850 1.328 ----- 0.669 RESID 113 (V): -2.658 0.096 -0.366 -1.003 0.788 -0.195 RESID 114 (K): 0.729 0.080 0.161 0.154 -0.171 ----- RESID 115 (F): -1.710 0.387 1.531 1.451 0.963 0.015 RESID 116 (V): -1.942 -0.379 -0.236 -0.846 -0.930 -0.063 RESID 117 (G): -2.196 ----- 1.122 1.734 ----- 0.384 RESID 118 (Y): 0.209 0.212 1.896 -1.894 -3.018 0.590 RESID 119 (W): 3.277 0.889 -0.452 -0.019 2.562 -0.554 RESID 120 (P): ----- 0.375 0.541 0.196 0.028 ----- RESID 121 (T): -5.317 0.129 1.478 -1.774 0.691 -1.263 RESID 122 (E): 1.422 0.103 -0.200 -0.055 0.666 ----- RESID 123 (G): 2.611 ----- -0.280 -0.022 ----- 0.200 RESID 124 (Y): -2.819 0.593 0.583 -1.113 0.642 0.069 RESID 125 (E): 2.588 0.078 -2.065 0.273 0.272 ----- RESID 126 (F): -0.540 0.169 0.669 -1.002 0.863 -0.369 RESID 127 (T): -6.722 0.270 0.384 -0.259 0.912 -1.223 RESID 128 (S): -2.526 0.033 1.778 -2.984 1.672 -0.636 RESID 129 (P): ----- 0.247 0.225 -1.195 -0.169 ----- RESID 130 (K): 2.876 0.045 1.521 0.835 -0.881 ----- RESID 131 (P): ----- 0.158 -1.683 1.319 0.493 ----- RESID 132 (V): 0.701 0.342 0.201 0.594 -0.119 -0.816 RESID 133 (I): 3.017 0.126 -0.409 -1.019 3.820 0.418 RESID 134 (A): -1.116 -0.039 0.729 -0.402 -1.100 -0.044 RESID 135 (D): -5.639 -0.306 -0.097 2.125 0.785 ----- RESID 136 (G): -6.777 ----- -0.885 -0.898 ----- -0.462 RESID 137 (Q): 1.094 -0.130 0.896 0.710 0.808 -0.021 RESID 138 (L): 0.666 0.601 1.715 -1.020 0.760 0.197 RESID 139 (F): -2.855 0.654 1.351 -1.049 4.207 0.961 RESID 140 (V): -7.727 0.855 -1.898 -0.639 -0.094 -0.824 RESID 141 (G): 0.088 ----- -1.205 1.138 ----- -0.153 RESID 142 (L): -1.869 1.186 ----- 1.424 -4.465 -0.555 RESID 143 (A): ----- 0.257 -0.707 -0.638 5.293 ----- RESID 144 (L): 0.242 0.475 -1.085 -1.373 2.058 0.215 RESID 145 (D): -0.493 0.167 1.359 0.951 -1.378 ----- RESID 147 (T): ----- -0.318 1.087 4.252 -0.936 0.348 RESID 148 (N): -3.668 0.459 0.667 -1.766 2.608 0.492 RESID 149 (Q): 1.404 0.328 3.732 -0.433 -0.950 -1.063 RESID 150 (Y): 3.979 -0.239 1.574 -0.852 -0.986 -0.343 RESID 151 (D): 0.757 ----- ----- 1.036 1.141 ----- RESID 152 (L): ----- 0.238 0.387 -0.658 0.372 ----- RESID 153 (S): -0.125 -0.141 ----- 1.507 0.146 -0.612 RESID 154 (D): 0.662 -0.139 ----- 2.088 -1.061 ----- RESID 155 (E): ----- 0.186 0.509 -0.155 -0.196 ----- RESID 156 (R): 2.408 0.070 -1.913 0.971 1.307 ----- RESID 157 (I): -1.748 -0.188 0.696 1.318 0.658 1.374 RESID 158 (Q): -0.691 0.069 0.446 1.376 0.166 -0.275 RESID 159 (S): 0.296 0.117 0.461 2.380 0.541 0.186 RESID 160 (W): 1.558 -0.112 0.344 0.634 0.242 1.521 RESID 161 (C): -2.257 0.287 -0.759 0.602 0.723 -0.181 RESID 162 (E): -1.347 0.050 -0.096 0.287 0.252 ----- RESID 163 (Q): 0.992 0.093 1.197 0.706 0.024 0.444 RESID 164 (I): -2.647 0.411 0.989 1.766 0.312 0.661 RESID 165 (L): 3.771 0.087 2.123 -0.101 -0.296 -0.120 RESID 166 (N): 1.837 0.205 -1.706 -1.048 0.113 -0.061 RESID 167 (E): 0.405 -0.004 1.270 0.591 1.222 ----- RESID 168 (M): 2.795 -0.358 -0.584 1.292 0.855 0.385 RESID 169 (A): -0.719 -0.191 -0.301 0.670 -1.034 -0.070 RESID 170 (E): -2.299 0.011 -1.142 -0.855 0.819 ----- RESID 171 (H): -1.558 0.222 -0.215 -0.975 1.169 -0.043 RESID 172 (Y): 1.934 0.057 -0.906 0.804 0.926 -0.041 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 145 Average Difference: -0.012 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 173 Average Difference: -0.089 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 153 Average Difference: -0.062 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 160 Average Difference: -0.022 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 143 Average Difference: -0.260 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 113 Average Difference: 0.013 +/- 0.632 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 121.490 1.476 RESID 2 (N): HA 5.175 5.175 5.152 0.023 RESID 2 (N): C 175.200 175.200 173.700 1.500 RESID 2 (N): CA 52.920 52.920 52.843 0.077 RESID 2 (N): CB 40.000 40.000 41.543 -1.543 RESID 2 (N): H 9.392 9.392 8.361 1.031 RESID 3 (M): N 120.660 120.660 120.981 -0.321 RESID 3 (M): HA 5.565 5.565 5.140 0.425 RESID 3 (M): C 174.200 174.200 175.501 -1.301 RESID 3 (M): CA 54.550 54.550 54.156 0.394 RESID 3 (M): CB 34.100 34.100 34.775 -0.675 RESID 3 (M): H 8.745 8.745 8.797 -0.052 RESID 4 (G): N 115.792 115.792 110.353 5.439 RESID 4 (G): C 170.444 170.444 172.106 -1.662 RESID 4 (G): CA 42.887 42.887 43.469 -0.582 RESID 4 (G): H 8.989 8.989 8.992 -0.003 RESID 5 (L): N 131.175 131.175 124.614 6.561 RESID 5 (L): HA 6.322 6.322 5.327 0.995 RESID 5 (L): C 175.700 175.700 174.743 0.957 RESID 5 (L): CA 53.320 53.320 53.757 -0.437 RESID 5 (L): CB 44.700 44.700 43.828 0.872 RESID 5 (L): H 8.917 8.917 8.083 0.834 RESID 6 (F): N 125.990 125.990 124.835 1.155 RESID 6 (F): HA 5.738 5.738 5.563 0.175 RESID 6 (F): C 174.358 174.358 173.409 0.949 RESID 6 (F): CA 55.480 55.480 54.825 0.655 RESID 6 (F): CB 41.050 41.050 41.627 -0.577 RESID 6 (F): H 9.225 9.225 9.336 -0.111 RESID 7 (Y): N 118.040 118.040 117.437 0.603 RESID 7 (Y): HA 5.929 5.929 5.540 0.389 RESID 7 (Y): C 171.690 171.690 174.158 -2.468 RESID 7 (Y): CA 55.460 55.460 56.406 -0.946 RESID 7 (Y): CB 40.800 40.800 40.728 0.072 RESID 7 (Y): H 8.235 8.235 8.073 0.162 RESID 8 (G): N 106.640 106.640 107.501 -0.861 RESID 8 (G): C 171.682 171.682 173.509 -1.827 RESID 8 (G): CA 44.050 44.050 43.950 0.100 RESID 8 (G): H 6.996 6.996 8.738 -1.742 RESID 9 (S): N 118.164 118.164 117.421 0.743 RESID 9 (S): C 174.560 174.560 173.732 0.828 RESID 9 (S): CA 57.140 57.140 58.673 -1.533 RESID 9 (S): H 9.680 9.680 9.149 0.531 RESID 17 (A): HA 3.630 3.630 3.752 -0.122 RESID 17 (A): C 177.740 177.740 178.664 -0.924 RESID 17 (A): CA 54.900 54.900 55.080 -0.180 RESID 17 (A): CB 17.790 17.790 17.880 -0.090 RESID 17 (A): H 8.055 8.055 7.363 0.692 RESID 18 (A): N 120.026 120.026 121.145 -1.119 RESID 18 (A): HA 3.713 3.713 3.921 -0.208 RESID 18 (A): C 179.040 179.040 179.615 -0.575 RESID 18 (A): CA 54.860 54.860 55.089 -0.229 RESID 18 (A): CB 18.200 18.200 18.119 0.081 RESID 18 (A): H 7.015 7.015 8.095 -1.080 RESID 19 (E): N 116.656 116.656 118.539 -1.883 RESID 19 (E): HA 3.580 3.580 3.927 -0.347 RESID 19 (E): C 178.487 178.487 179.480 -0.993 RESID 19 (E): CA 59.670 59.670 59.735 -0.065 RESID 19 (E): CB 29.400 29.400 29.474 -0.074 RESID 20 (K): N 120.100 120.100 120.225 -0.125 RESID 20 (K): HA 4.346 4.346 4.022 0.324 RESID 20 (K): C 175.330 175.330 179.003 -3.673 RESID 20 (K): CA 57.100 57.100 59.466 -2.366 RESID 20 (K): CB 33.000 33.000 32.475 0.525 RESID 21 (I): HA 3.465 3.465 3.711 -0.246 RESID 21 (I): C 177.680 177.680 178.131 -0.451 RESID 21 (I): CA 65.640 65.640 65.445 0.195 RESID 21 (I): CB 38.030 38.030 37.999 0.031 RESID 21 (I): H 8.220 8.220 8.513 -0.293 RESID 22 (R): N 119.433 119.433 118.459 0.974 RESID 22 (R): HA 3.550 3.550 4.025 -0.475 RESID 22 (R): C 177.268 177.268 178.265 -0.997 RESID 22 (R): CA 59.760 59.760 58.693 1.067 RESID 22 (R): CB 28.900 28.900 29.029 -0.129 RESID 23 (D): N 118.945 118.945 119.972 -1.027 RESID 23 (D): HA 4.342 4.342 4.424 -0.082 RESID 23 (D): C 178.470 178.470 178.563 -0.093 RESID 23 (D): CA 57.450 57.450 57.160 0.291 RESID 23 (D): CB 40.370 40.370 40.916 -0.546 RESID 24 (I): N 121.200 121.200 119.139 2.061 RESID 24 (I): HA 3.734 3.734 3.819 -0.085 RESID 24 (I): C 178.297 178.297 177.900 0.397 RESID 24 (I): CA 64.500 64.500 64.473 0.027 RESID 24 (I): CB 38.740 38.740 38.550 0.190 RESID 24 (I): H 8.160 8.160 7.982 0.178 RESID 25 (I): N 121.166 121.166 117.706 3.460 RESID 25 (I): HA 3.643 3.643 3.821 -0.178 RESID 25 (I): C 176.825 176.825 176.702 0.123 RESID 25 (I): CA 65.890 65.890 63.261 2.628 RESID 25 (I): CB 37.750 37.750 38.716 -0.966 RESID 25 (I): H 8.480 8.480 8.017 0.463 RESID 26 (G): N 109.050 109.050 104.729 4.321 RESID 26 (G): C 173.800 173.800 172.568 1.232 RESID 26 (G): CA 44.400 44.400 44.477 -0.077 RESID 26 (G): H 7.945 7.945 7.682 0.263 RESID 27 (P): HA 4.363 4.363 4.411 -0.048 RESID 27 (P): C 177.157 177.157 176.794 0.363 RESID 27 (P): CA 64.530 64.530 63.937 0.593 RESID 27 (P): CB 32.000 32.000 32.082 -0.082 RESID 28 (E): N 116.510 116.510 116.751 -0.241 RESID 28 (E): HA 4.260 4.260 4.204 0.056 RESID 28 (E): C 177.000 177.000 177.002 -0.002 RESID 28 (E): CA 57.680 57.680 57.860 -0.180 RESID 28 (E): CB 28.620 28.620 29.206 -0.586 RESID 29 (L): N 120.334 120.334 113.671 6.663 RESID 29 (L): HA 4.650 4.650 4.960 -0.310 RESID 29 (L): C 175.676 175.676 174.948 0.728 RESID 29 (L): CA 55.924 55.924 54.836 1.088 RESID 29 (L): CB 44.880 44.880 44.359 0.521 RESID 29 (L): H 7.924 7.924 7.487 0.437 RESID 30 (V): N 118.900 118.900 119.873 -0.973 RESID 30 (V): HA 4.639 4.639 4.972 -0.333 RESID 30 (V): C 174.368 174.368 175.495 -1.127 RESID 30 (V): CA 61.110 61.110 60.237 0.873 RESID 30 (V): CB 34.500 34.500 35.072 -0.572 RESID 30 (V): H 7.486 7.486 7.324 0.162 RESID 31 (T): N 124.000 124.000 120.004 3.996 RESID 31 (T): HA 4.331 4.331 4.645 -0.314 RESID 31 (T): C 172.670 172.670 173.153 -0.483 RESID 31 (T): CA 61.784 61.784 60.883 0.901 RESID 31 (T): CB 70.483 70.483 71.168 -0.685 RESID 31 (T): H 7.947 7.947 8.855 -0.908 RESID 32 (L): N 127.408 127.408 126.058 1.350 RESID 32 (L): HA 4.637 4.637 4.416 0.221 RESID 32 (L): C 176.425 176.425 176.420 0.005 RESID 32 (L): CA 54.760 54.760 55.034 -0.274 RESID 32 (L): CB 43.809 43.809 43.095 0.714 RESID 32 (L): H 8.614 8.614 8.670 -0.056 RESID 33 (H): N 120.230 120.230 122.478 -2.248 RESID 33 (H): HA 4.420 4.420 4.709 -0.289 RESID 33 (H): C 171.914 171.914 174.019 -2.105 RESID 33 (H): CA 55.300 55.300 54.315 0.985 RESID 33 (H): CB 32.050 32.050 31.479 0.571 RESID 33 (H): H 9.130 9.130 8.812 0.318 RESID 34 (N): N 123.987 123.987 120.464 3.523 RESID 34 (N): HA 3.600 3.600 3.816 -0.216 RESID 34 (N): C 177.930 177.930 175.588 2.342 RESID 34 (N): CA 51.730 51.730 52.871 -1.141 RESID 34 (N): CB 38.747 38.747 38.152 0.595 RESID 34 (N): H 8.759 8.759 8.438 0.321 RESID 35 (L): N 128.751 128.751 126.127 2.624 RESID 35 (L): HA 4.290 4.290 4.099 0.191 RESID 35 (L): C 177.363 177.363 178.279 -0.916 RESID 35 (L): CA 56.550 56.550 56.801 -0.251 RESID 35 (L): CB 42.762 42.762 41.980 0.782 RESID 35 (L): H 8.758 8.758 8.402 0.356 RESID 36 (K): N 120.870 120.870 118.403 2.467 RESID 36 (K): HA 3.933 3.933 4.087 -0.154 RESID 36 (K): C 176.540 176.540 177.198 -0.658 RESID 36 (K): CA 59.260 59.260 58.054 1.206 RESID 36 (K): CB 32.800 32.800 32.059 0.741 RESID 37 (D): N 115.288 115.288 116.286 -0.998 RESID 37 (D): HA 4.747 4.747 4.639 0.108 RESID 37 (D): C 175.500 175.500 176.123 -0.623 RESID 37 (D): CA 54.805 54.805 55.103 -0.298 RESID 37 (D): CB 44.650 44.650 42.539 2.111 RESID 38 (D): N 121.550 121.550 118.010 3.540 RESID 38 (D): HA 4.865 4.865 4.903 -0.038 RESID 38 (D): C 174.895 174.895 174.744 0.151 RESID 38 (D): CA 52.840 52.840 53.147 -0.307 RESID 38 (D): CB 42.240 42.240 44.183 -1.943 RESID 39 (S): N 115.170 115.170 117.534 -2.364 RESID 39 (S): HA 4.600 4.600 4.746 -0.146 RESID 39 (S): C 174.930 174.930 174.325 0.605 RESID 39 (S): CA 54.786 54.786 57.173 -2.388 RESID 39 (S): CB 64.840 64.840 63.259 1.581 RESID 39 (S): H 8.330 8.330 8.683 -0.353 RESID 40 (P): HA 4.000 4.000 4.438 -0.438 RESID 40 (P): C 176.620 176.620 178.303 -1.683 RESID 40 (P): CA 63.870 63.870 64.911 -1.041 RESID 40 (P): CB 31.360 31.360 31.904 -0.544 RESID 41 (K): N 120.913 120.913 118.255 2.658 RESID 41 (K): HA 3.896 3.896 4.084 -0.188 RESID 41 (K): C 179.580 179.580 178.580 1.000 RESID 41 (K): CA 58.000 58.000 58.896 -0.896 RESID 41 (K): CB 32.100 32.100 30.989 1.111 RESID 42 (L): N 118.206 118.206 120.188 -1.982 RESID 42 (L): HA 4.025 4.025 3.759 0.266 RESID 42 (L): C 178.630 178.630 177.975 0.655 RESID 42 (L): CA 57.030 57.030 57.241 -0.211 RESID 42 (L): CB 41.820 41.820 40.834 0.986 RESID 42 (L): H 7.598 7.598 7.517 0.081 RESID 43 (M): N 118.913 118.913 116.202 2.711 RESID 43 (M): HA 3.760 3.760 4.011 -0.251 RESID 43 (M): C 177.710 177.710 177.156 0.554 RESID 43 (M): CA 59.864 59.864 58.153 1.711 RESID 43 (M): CB 32.680 32.680 32.029 0.651 RESID 43 (M): H 8.180 8.180 8.024 0.156 RESID 44 (E): N 110.906 110.906 117.053 -6.147 RESID 44 (E): HA 3.732 3.732 3.984 -0.252 RESID 44 (E): C 178.120 178.120 179.509 -1.389 RESID 44 (E): CA 59.450 59.450 58.744 0.706 RESID 44 (E): CB 29.800 29.800 29.493 0.307 RESID 45 (Q): N 115.770 115.770 118.411 -2.641 RESID 45 (Q): HA 4.190 4.190 3.978 0.212 RESID 45 (Q): C 175.480 175.480 176.992 -1.512 RESID 45 (Q): CA 56.100 56.100 57.583 -1.483 RESID 45 (Q): CB 28.490 28.490 28.931 -0.441 RESID 45 (Q): H 7.517 7.517 7.163 0.354 RESID 46 (Y): N 117.840 117.840 118.495 -0.655 RESID 46 (Y): HA 4.660 4.660 4.379 0.281 RESID 46 (Y): C 175.480 175.480 176.359 -0.879 RESID 46 (Y): CA 58.827 58.827 57.786 1.041 RESID 46 (Y): CB 41.720 41.720 37.951 3.769 RESID 46 (Y): H 6.955 6.955 7.012 -0.057 RESID 47 (D): N 121.540 121.540 123.410 -1.870 RESID 47 (D): HA 4.696 4.696 4.668 0.028 RESID 47 (D): C 175.677 175.677 175.601 0.076 RESID 47 (D): CA 56.812 56.812 56.532 0.280 RESID 47 (D): CB 42.978 42.978 41.695 1.283 RESID 48 (V): N 118.666 118.666 116.945 1.721 RESID 48 (V): HA 5.057 5.057 5.051 0.006 RESID 48 (V): C 174.180 174.180 174.303 -0.123 RESID 48 (V): CA 60.000 60.000 60.295 -0.295 RESID 48 (V): CB 36.200 36.200 33.885 2.315 RESID 48 (V): H 7.631 7.631 8.041 -0.410 RESID 49 (L): N 128.300 128.300 128.068 0.232 RESID 49 (L): HA 5.600 5.600 5.104 0.496 RESID 49 (L): C 174.810 174.810 174.897 -0.087 RESID 49 (L): CA 52.230 52.230 54.191 -1.961 RESID 49 (L): CB 45.400 45.400 45.574 -0.174 RESID 49 (L): H 9.469 9.469 8.952 0.517 RESID 50 (I): N 124.400 124.400 127.493 -3.093 RESID 50 (I): HA 5.650 5.650 4.621 1.029 RESID 50 (I): C 175.286 175.286 174.338 0.948 RESID 50 (I): CA 59.900 59.900 61.212 -1.312 RESID 50 (I): CB 40.200 40.200 39.955 0.245 RESID 50 (I): H 9.213 9.213 9.310 -0.097 RESID 51 (L): N 127.410 127.410 127.626 -0.216 RESID 51 (L): HA 6.070 6.070 4.462 1.608 RESID 51 (L): C 174.540 174.540 175.428 -0.888 RESID 51 (L): CA 52.950 52.950 53.165 -0.215 RESID 51 (L): CB 43.190 43.190 44.149 -0.959 RESID 51 (L): H 9.256 9.256 8.662 0.594 RESID 52 (G): N 108.290 108.290 110.563 -2.273 RESID 52 (G): C 174.330 174.330 171.367 2.963 RESID 52 (G): CA 44.040 44.040 43.403 0.637 RESID 52 (G): H 8.949 8.949 8.348 0.601 RESID 53 (I): N 124.912 124.912 122.093 2.819 RESID 53 (I): HA 4.175 4.175 4.366 -0.191 RESID 53 (I): C 174.470 174.470 172.421 2.049 RESID 53 (I): CA 55.850 55.850 57.812 -1.962 RESID 53 (I): CB 42.800 42.800 41.996 0.804 RESID 53 (I): H 8.612 8.612 7.268 1.344 RESID 54 (P): HA 4.812 4.812 4.575 0.237 RESID 54 (P): C 174.565 174.565 175.346 -0.781 RESID 54 (P): CA 61.850 61.850 61.700 0.150 RESID 54 (P): CB 32.400 32.400 31.681 0.719 RESID 55 (T): N 116.040 116.040 119.235 -3.195 RESID 55 (T): HA 4.522 4.522 4.325 0.197 RESID 55 (T): C 173.990 173.990 172.781 1.209 RESID 55 (T): CA 62.845 62.845 61.418 1.427 RESID 55 (T): CB 70.795 70.795 70.852 -0.057 RESID 55 (T): H 7.663 7.663 8.217 -0.554 RESID 56 (W): N 130.540 130.540 124.372 6.168 RESID 56 (W): CA 54.800 54.800 56.567 -1.767 RESID 56 (W): H 9.075 9.075 8.107 0.968 RESID 58 (F): HA 4.540 4.540 4.819 -0.279 RESID 58 (F): C 177.070 177.070 175.237 1.833 RESID 58 (F): CA 55.460 55.460 57.241 -1.781 RESID 58 (F): CB 41.200 41.200 38.510 2.690 RESID 59 (G): N 109.796 109.796 107.591 2.205 RESID 59 (G): CA 45.763 45.763 45.024 0.739 RESID 59 (G): H 8.392 8.392 7.211 1.181 RESID 60 (E): C 175.660 175.660 175.048 0.612 RESID 61 (I): N 122.380 122.380 122.381 -0.001 RESID 61 (I): HA 4.440 4.440 3.477 0.963 RESID 61 (I): CA 62.100 62.100 62.387 -0.287 RESID 61 (I): CB 38.750 38.750 37.816 0.935 RESID 61 (I): H 8.436 8.436 8.343 0.093 RESID 62 (Q): CB 30.570 30.570 29.149 1.421 RESID 63 (E): HA 4.030 4.030 3.968 0.062 RESID 63 (E): C 177.134 177.134 177.925 -0.791 RESID 63 (E): CA 60.520 60.520 59.856 0.664 RESID 63 (E): CB 29.650 29.650 29.743 -0.093 RESID 64 (D): N 119.630 119.630 119.035 0.595 RESID 64 (D): HA 4.592 4.592 4.438 0.154 RESID 64 (D): C 178.680 178.680 177.503 1.177 RESID 64 (D): CA 57.823 57.823 56.795 1.028 RESID 64 (D): CB 41.100 41.100 40.745 0.355 RESID 65 (W): N 120.535 120.535 119.806 0.729 RESID 65 (W): HA 4.325 4.325 4.647 -0.322 RESID 65 (W): C 178.684 178.684 177.814 0.870 RESID 65 (W): CA 60.500 60.500 59.511 0.989 RESID 65 (W): CB 30.100 30.100 31.459 -1.359 RESID 65 (W): H 7.416 7.416 7.610 -0.194 RESID 66 (E): N 120.760 120.760 120.819 -0.059 RESID 66 (E): HA 3.820 3.820 4.244 -0.424 RESID 66 (E): C 178.860 178.860 178.888 -0.028 RESID 66 (E): CA 60.100 60.100 59.861 0.239 RESID 66 (E): CB 29.010 29.010 29.524 -0.514 RESID 67 (A): N 118.972 118.972 121.926 -2.954 RESID 67 (A): HA 4.247 4.247 4.206 0.041 RESID 67 (A): C 179.610 179.610 178.947 0.663 RESID 67 (A): CA 54.600 54.600 54.901 -0.301 RESID 67 (A): CB 18.788 18.788 18.845 -0.057 RESID 67 (A): H 7.690 7.690 8.467 -0.777 RESID 68 (V): N 107.530 107.530 111.310 -3.780 RESID 68 (V): HA 4.710 4.710 4.246 0.464 RESID 68 (V): C 176.800 176.800 176.666 0.134 RESID 68 (V): CA 60.060 60.060 63.034 -2.974 RESID 68 (V): CB 32.600 32.600 32.497 0.103 RESID 68 (V): H 7.240 7.240 7.501 -0.261 RESID 69 (W): N 126.960 126.960 124.525 2.435 RESID 69 (W): HA 4.182 4.182 3.955 0.227 RESID 69 (W): C 178.640 178.640 177.107 1.533 RESID 69 (W): CA 61.300 61.300 62.785 -1.486 RESID 69 (W): CB 31.570 31.570 29.418 2.152 RESID 69 (W): H 7.810 7.810 8.262 -0.452 RESID 70 (D): N 114.644 114.644 116.810 -2.166 RESID 70 (D): HA 4.519 4.519 4.170 0.349 RESID 70 (D): C 178.685 178.685 177.972 0.713 RESID 70 (D): CA 56.000 56.000 56.589 -0.589 RESID 70 (D): CB 39.810 39.810 40.996 -1.186 RESID 71 (Q): N 120.100 120.100 117.321 2.779 RESID 71 (Q): HA 4.190 4.190 4.162 0.028 RESID 71 (Q): C 178.870 178.870 178.111 0.759 RESID 71 (Q): CA 57.617 57.617 57.584 0.033 RESID 71 (Q): CB 28.820 28.820 29.466 -0.646 RESID 71 (Q): H 7.980 7.980 7.692 0.288 RESID 72 (L): N 117.535 117.535 119.521 -1.986 RESID 72 (L): HA 3.797 3.797 3.928 -0.131 RESID 72 (L): C 178.308 178.308 178.395 -0.087 RESID 72 (L): CA 57.340 57.340 57.499 -0.159 RESID 72 (L): CB 41.700 41.700 41.484 0.216 RESID 72 (L): H 7.435 7.435 7.972 -0.537 RESID 73 (D): N 115.534 115.534 117.085 -1.551 RESID 73 (D): HA 4.150 4.150 4.358 -0.208 RESID 73 (D): C 177.553 177.553 177.107 0.446 RESID 73 (D): CA 57.350 57.350 56.309 1.041 RESID 73 (D): CB 40.040 40.040 41.311 -1.271 RESID 74 (D): N 117.300 117.300 119.880 -2.580 RESID 74 (D): HA 4.706 4.706 4.552 0.154 RESID 74 (D): C 176.424 176.424 177.231 -0.807 RESID 74 (D): CA 54.170 54.170 55.334 -1.164 RESID 74 (D): CB 41.820 41.820 41.540 0.280 RESID 75 (L): N 118.500 118.500 120.709 -2.209 RESID 75 (L): HA 4.295 4.295 4.136 0.159 RESID 75 (L): C 176.800 176.800 176.333 0.467 RESID 75 (L): CA 54.400 54.400 55.286 -0.886 RESID 75 (L): CB 43.280 43.280 41.911 1.369 RESID 75 (L): H 6.966 6.966 8.029 -1.063 RESID 76 (N): N 123.040 123.040 120.135 2.905 RESID 76 (N): HA 4.862 4.862 4.693 0.169 RESID 76 (N): C 174.927 174.927 174.207 0.720 RESID 76 (N): CA 51.881 51.881 53.608 -1.727 RESID 76 (N): CB 37.510 37.510 39.072 -1.562 RESID 76 (N): H 9.882 9.882 9.075 0.807 RESID 77 (L): N 123.614 123.614 123.911 -0.297 RESID 77 (L): HA 4.370 4.370 4.598 -0.228 RESID 77 (L): C 175.110 175.110 176.168 -1.058 RESID 77 (L): CA 52.200 52.200 54.124 -1.924 RESID 77 (L): CB 42.786 42.786 43.186 -0.400 RESID 77 (L): H 8.700 8.700 8.543 0.158 RESID 78 (E): N 120.822 120.822 121.324 -0.502 RESID 78 (E): HA 3.900 3.900 4.334 -0.434 RESID 78 (E): C 178.670 178.670 178.012 0.658 RESID 78 (E): CA 58.700 58.700 58.026 0.674 RESID 78 (E): CB 29.467 29.467 29.533 -0.066 RESID 79 (G): N 113.160 113.160 113.641 -0.481 RESID 79 (G): C 174.523 174.523 173.687 0.836 RESID 79 (G): CA 45.420 45.420 45.416 0.004 RESID 79 (G): H 8.450 8.450 8.886 -0.436 RESID 80 (K): N 120.283 120.283 120.134 0.149 RESID 80 (K): HA 4.358 4.358 4.365 -0.007 RESID 80 (K): C 175.304 175.304 176.087 -0.783 RESID 80 (K): CA 56.890 56.890 56.196 0.694 RESID 80 (K): CB 33.120 33.120 33.662 -0.542 RESID 81 (I): N 122.288 122.288 122.186 0.102 RESID 81 (I): HA 4.806 4.806 4.393 0.413 RESID 81 (I): C 174.750 174.750 175.342 -0.592 RESID 81 (I): CA 59.820 59.820 61.546 -1.726 RESID 81 (I): CB 38.850 38.850 38.303 0.547 RESID 81 (I): H 7.405 7.405 8.206 -0.801 RESID 82 (V): N 127.793 127.793 126.238 1.555 RESID 82 (V): HA 5.280 5.280 5.171 0.109 RESID 82 (V): C 172.680 172.680 174.400 -1.720 RESID 82 (V): CA 60.100 60.100 60.160 -0.060 RESID 82 (V): CB 35.280 35.280 35.420 -0.140 RESID 82 (V): H 8.800 8.800 9.098 -0.298 RESID 83 (A): N 130.911 130.911 130.033 0.878 RESID 83 (A): HA 5.389 5.389 5.645 -0.256 RESID 83 (A): C 175.870 175.870 176.266 -0.396 RESID 83 (A): CA 50.000 50.000 49.614 0.386 RESID 83 (A): CB 23.722 23.722 22.079 1.643 RESID 83 (A): H 9.252 9.252 9.072 0.180 RESID 84 (L): N 124.269 124.269 123.086 1.183 RESID 84 (L): HA 5.508 5.508 4.970 0.538 RESID 84 (L): C 175.490 175.490 175.614 -0.124 RESID 84 (L): CA 53.670 53.670 54.151 -0.482 RESID 84 (L): CB 45.000 45.000 45.057 -0.057 RESID 84 (L): H 10.378 10.378 8.500 1.878 RESID 85 (Y): N 115.826 115.826 119.616 -3.790 RESID 85 (Y): HA 4.950 4.950 5.223 -0.273 RESID 85 (Y): C 172.661 172.661 173.439 -0.778 RESID 85 (Y): CA 55.853 55.853 55.358 0.495 RESID 85 (Y): CB 43.200 43.200 41.223 1.977 RESID 85 (Y): H 9.200 9.200 8.577 0.623 RESID 86 (G): N 106.802 106.802 105.066 1.736 RESID 86 (G): C 170.348 170.348 170.874 -0.526 RESID 86 (G): CA 44.687 44.687 44.602 0.085 RESID 86 (G): H 8.752 8.752 8.349 0.403 RESID 87 (L): N 120.860 120.860 120.472 0.388 RESID 87 (L): HA 5.476 5.476 5.188 0.288 RESID 87 (L): C 177.720 177.720 174.697 3.023 RESID 87 (L): CA 52.630 52.630 52.405 0.225 RESID 87 (L): CB 45.900 45.900 45.276 0.624 RESID 87 (L): H 6.320 6.320 7.478 -1.158 RESID 88 (G): N 109.910 109.910 110.203 -0.293 RESID 88 (G): C 171.386 171.386 171.593 -0.207 RESID 88 (G): CA 45.710 45.710 45.293 0.417 RESID 88 (G): H 8.320 8.320 8.590 -0.270 RESID 89 (D): N 121.580 121.580 118.992 2.588 RESID 89 (D): HA 5.190 5.190 5.292 -0.102 RESID 89 (D): C 176.608 176.608 177.061 -0.453 RESID 89 (D): CA 52.200 52.200 52.933 -0.733 RESID 89 (D): CB 41.900 41.900 43.002 -1.102 RESID 90 (Q): N 123.900 123.900 125.616 -1.716 RESID 90 (Q): HA 3.645 3.645 3.979 -0.334 RESID 90 (Q): C 173.523 173.523 176.734 -3.211 RESID 90 (Q): CA 58.706 58.706 57.795 0.911 RESID 90 (Q): CB 28.800 28.800 28.755 0.045 RESID 90 (Q): H 8.726 8.726 9.499 -0.773 RESID 91 (L): N 117.080 117.080 119.613 -2.533 RESID 91 (L): HA 4.470 4.470 4.059 0.411 RESID 91 (L): C 179.840 179.840 177.826 2.014 RESID 91 (L): CA 55.800 55.800 55.194 0.606 RESID 91 (L): CB 41.640 41.640 41.227 0.413 RESID 91 (L): H 7.092 7.092 8.585 -1.493 RESID 92 (G): N 110.460 110.460 105.856 4.604 RESID 92 (G): C 174.824 174.824 174.133 0.691 RESID 92 (G): CA 46.390 46.390 44.815 1.575 RESID 92 (G): H 9.243 9.243 7.867 1.376 RESID 93 (Y): N 118.140 118.140 116.323 1.817 RESID 93 (Y): HA 5.173 5.173 3.849 1.324 RESID 93 (Y): C 177.805 177.805 176.113 1.692 RESID 93 (Y): CA 57.430 57.430 58.522 -1.092 RESID 93 (Y): CB 39.300 39.300 34.936 4.364 RESID 93 (Y): H 7.252 7.252 6.970 0.282 RESID 94 (G): N 112.455 112.455 103.333 9.122 RESID 94 (G): C 177.740 177.740 175.416 2.324 RESID 94 (G): CA 49.880 49.880 45.887 3.993 RESID 94 (G): H 8.154 8.154 8.678 -0.524 RESID 95 (E): N 123.040 123.040 120.408 2.632 RESID 95 (E): HA 4.000 4.000 4.448 -0.448 RESID 95 (E): C 175.145 175.145 177.607 -2.462 RESID 95 (E): CA 57.950 57.950 58.089 -0.139 RESID 95 (E): CB 27.400 27.400 30.249 -2.849 RESID 96 (W): N 118.000 118.000 117.825 0.175 RESID 96 (W): HA 5.213 5.213 4.869 0.344 RESID 96 (W): C 176.616 176.616 176.032 0.584 RESID 96 (W): CA 57.120 57.120 56.021 1.099 RESID 96 (W): CB 29.970 29.970 30.046 -0.076 RESID 96 (W): H 7.785 7.785 7.703 0.082 RESID 97 (F): N 123.268 123.268 121.802 1.466 RESID 97 (F): HA 4.660 4.660 4.384 0.276 RESID 97 (F): CA 58.742 58.742 59.199 -0.457 RESID 97 (F): CB 40.835 40.835 39.861 0.974 RESID 97 (F): H 7.054 7.054 8.115 -1.061 RESID 98 (L): HA 3.440 3.440 3.507 -0.067 RESID 98 (L): C 176.613 176.613 176.884 -0.271 RESID 98 (L): CA 56.000 56.000 55.124 0.876 RESID 98 (L): CB 38.600 38.600 39.299 -0.699 RESID 98 (L): H 8.584 8.584 8.242 0.342 RESID 99 (D): N 123.268 123.268 120.119 3.149 RESID 99 (D): HA 3.965 3.965 4.333 -0.368 RESID 99 (D): C 178.876 178.876 176.970 1.906 RESID 99 (D): CA 59.260 59.260 57.466 1.794 RESID 99 (D): CB 40.350 40.350 41.169 -0.819 RESID 100 (A): N 119.124 119.124 121.459 -2.335 RESID 100 (A): HA 3.822 3.822 4.059 -0.237 RESID 100 (A): C 178.490 178.490 179.292 -0.802 RESID 100 (A): CA 55.100 55.100 54.697 0.403 RESID 100 (A): CB 19.700 19.700 18.066 1.634 RESID 100 (A): H 8.400 8.400 7.793 0.607 RESID 101 (L): N 118.687 118.687 120.339 -1.652 RESID 101 (L): HA 3.674 3.674 3.960 -0.286 RESID 101 (L): C 179.050 179.050 178.713 0.337 RESID 101 (L): CA 57.800 57.800 57.170 0.630 RESID 101 (L): CB 42.650 42.650 41.602 1.048 RESID 101 (L): H 6.518 6.518 7.284 -0.766 RESID 102 (G): N 104.410 104.410 106.640 -2.230 RESID 102 (G): C 176.056 176.056 176.084 -0.028 RESID 102 (G): CA 47.750 47.750 47.291 0.459 RESID 102 (G): H 7.712 7.712 8.063 -0.352 RESID 103 (M): N 120.550 120.550 121.638 -1.088 RESID 103 (M): HA 4.256 4.256 4.410 -0.154 RESID 103 (M): C 179.650 179.650 178.472 1.178 RESID 103 (M): CA 59.450 59.450 59.469 -0.019 RESID 103 (M): CB 32.300 32.300 32.777 -0.477 RESID 103 (M): H 8.485 8.485 8.334 0.151 RESID 104 (L): N 123.480 123.480 120.802 2.678 RESID 104 (L): HA 4.061 4.061 4.376 -0.315 RESID 104 (L): C 177.750 177.750 179.032 -1.282 RESID 104 (L): CA 58.100 58.100 57.818 0.282 RESID 104 (L): CB 41.450 41.450 41.167 0.283 RESID 104 (L): H 8.392 8.392 8.188 0.204 RESID 105 (H): N 119.570 119.570 120.021 -0.451 RESID 105 (H): HA 3.852 3.852 4.131 -0.279 RESID 105 (H): C 177.550 177.550 176.962 0.588 RESID 105 (H): CA 61.000 61.000 59.981 1.019 RESID 105 (H): CB 28.820 28.820 29.617 -0.797 RESID 105 (H): H 8.247 8.247 8.548 -0.301 RESID 106 (D): N 119.780 119.780 119.682 0.098 RESID 106 (D): HA 4.333 4.333 4.004 0.329 RESID 106 (D): C 179.410 179.410 178.433 0.977 RESID 106 (D): CA 57.800 57.800 56.862 0.938 RESID 106 (D): CB 40.600 40.600 41.082 -0.482 RESID 107 (K): N 121.660 121.660 118.330 3.330 RESID 107 (K): HA 4.100 4.100 4.002 0.098 RESID 107 (K): C 178.316 178.316 177.752 0.564 RESID 107 (K): CA 58.750 58.750 58.150 0.600 RESID 107 (K): CB 31.850 31.850 32.370 -0.520 RESID 108 (L): N 116.050 116.050 116.565 -0.515 RESID 108 (L): HA 4.010 4.010 4.495 -0.485 RESID 108 (L): C 179.050 179.050 178.824 0.226 RESID 108 (L): CA 56.240 56.240 55.703 0.537 RESID 108 (L): CB 41.800 41.800 42.561 -0.761 RESID 108 (L): H 8.072 8.072 7.930 0.142 RESID 109 (S): N 116.280 116.280 117.457 -1.177 RESID 109 (S): HA 4.300 4.300 4.472 -0.172 RESID 109 (S): C 175.848 175.848 176.566 -0.718 RESID 109 (S): CA 62.410 62.410 62.211 0.199 RESID 109 (S): CB 62.850 62.850 62.854 -0.004 RESID 109 (S): H 8.366 8.366 8.469 -0.103 RESID 110 (T): N 110.416 110.416 112.914 -2.498 RESID 110 (T): HA 4.614 4.614 4.343 0.271 RESID 110 (T): C 175.675 175.675 175.509 0.166 RESID 110 (T): CA 62.030 62.030 64.270 -2.240 RESID 110 (T): CB 68.810 68.810 68.702 0.108 RESID 110 (T): H 7.185 7.185 8.048 -0.863 RESID 111 (K): N 120.090 120.090 120.392 -0.302 RESID 111 (K): HA 4.513 4.513 4.439 0.074 RESID 111 (K): C 176.814 176.814 176.649 0.165 RESID 111 (K): CA 55.730 55.730 55.653 0.077 RESID 111 (K): CB 30.930 30.930 32.471 -1.541 RESID 112 (G): N 107.540 107.540 108.064 -0.524 RESID 112 (G): C 176.223 176.223 174.251 1.972 RESID 112 (G): CA 46.926 46.926 45.465 1.461 RESID 112 (G): H 8.315 8.315 7.624 0.691 RESID 113 (V): N 113.536 113.536 114.751 -1.215 RESID 113 (V): HA 4.494 4.494 4.308 0.186 RESID 113 (V): C 174.560 174.560 174.762 -0.202 RESID 113 (V): CA 59.550 59.550 60.962 -1.412 RESID 113 (V): CB 32.800 32.800 32.319 0.481 RESID 113 (V): H 6.835 6.835 7.042 -0.207 RESID 114 (K): N 122.920 122.920 121.031 1.889 RESID 114 (K): HA 4.494 4.494 4.398 0.096 RESID 114 (K): C 174.925 174.925 174.660 0.265 RESID 114 (K): CA 54.280 54.280 54.160 0.120 RESID 114 (K): CB 33.630 33.630 34.603 -0.973 RESID 115 (F): N 123.140 123.140 123.090 0.050 RESID 115 (F): HA 5.700 5.700 5.487 0.213 RESID 115 (F): C 177.580 177.580 176.472 1.108 RESID 115 (F): CA 58.677 58.677 57.000 1.677 RESID 115 (F): CB 41.120 41.120 40.339 0.781 RESID 115 (F): H 8.506 8.506 8.528 -0.022 RESID 116 (V): N 115.737 115.737 115.350 0.387 RESID 116 (V): HA 4.478 4.478 4.317 0.161 RESID 116 (V): C 175.300 175.300 175.702 -0.402 RESID 116 (V): CA 58.877 58.877 60.011 -1.134 RESID 116 (V): CB 34.120 34.120 34.627 -0.507 RESID 116 (V): H 8.860 8.860 8.969 -0.109 RESID 117 (G): N 108.137 108.137 109.463 -1.326 RESID 117 (G): C 176.110 176.110 175.148 0.962 RESID 117 (G): CA 47.500 47.500 45.605 1.895 RESID 117 (G): H 9.838 9.838 9.524 0.314 RESID 118 (Y): N 120.380 120.380 120.344 0.036 RESID 118 (Y): HA 4.970 4.970 4.748 0.222 RESID 118 (Y): C 177.630 177.630 175.859 1.771 RESID 118 (Y): CA 55.800 55.800 58.033 -2.233 RESID 118 (Y): CB 35.970 35.970 38.946 -2.976 RESID 118 (Y): H 8.652 8.652 7.803 0.849 RESID 119 (W): N 126.040 126.040 122.963 3.077 RESID 119 (W): HA 6.021 6.021 5.194 0.827 RESID 119 (W): C 173.000 173.000 173.827 -0.827 RESID 119 (W): CA 53.820 53.820 53.862 -0.042 RESID 119 (W): CB 36.050 36.050 33.635 2.415 RESID 119 (W): H 8.070 8.070 8.690 -0.620 RESID 120 (P): HA 4.784 4.784 4.524 0.260 RESID 120 (P): C 176.870 176.870 176.528 0.342 RESID 120 (P): CA 63.780 63.780 62.909 0.871 RESID 120 (P): CB 31.990 31.990 32.456 -0.466 RESID 121 (T): N 109.310 109.310 111.979 -2.669 RESID 121 (T): HA 4.073 4.073 4.288 -0.215 RESID 121 (T): C 176.324 176.324 175.226 1.098 RESID 121 (T): CA 61.250 61.250 62.571 -1.321 RESID 121 (T): CB 69.730 69.730 69.129 0.601 RESID 121 (T): H 7.370 7.370 8.461 -1.091 RESID 122 (E): N 123.937 123.937 121.250 2.687 RESID 122 (E): HA 4.224 4.224 4.084 0.140 RESID 122 (E): C 177.737 177.737 177.684 0.053 RESID 122 (E): CA 58.200 58.200 57.822 0.378 RESID 122 (E): CB 29.800 29.800 29.633 0.167 RESID 123 (G): N 114.563 114.563 111.678 2.885 RESID 123 (G): C 173.783 173.783 173.331 0.452 RESID 123 (G): CA 45.380 45.380 45.155 0.225 RESID 123 (G): H 9.144 9.144 8.904 0.240 RESID 124 (Y): N 118.800 118.800 121.882 -3.082 RESID 124 (Y): HA 5.218 5.218 4.414 0.804 RESID 124 (Y): C 175.673 175.673 174.191 1.482 RESID 124 (Y): CA 56.950 56.950 56.962 -0.013 RESID 124 (Y): CB 41.100 41.100 39.888 1.212 RESID 124 (Y): H 7.895 7.895 7.871 0.024 RESID 125 (E): N 124.790 124.790 123.243 1.547 RESID 125 (E): HA 4.685 4.685 4.505 0.180 RESID 125 (E): C 172.877 172.877 174.752 -1.875 RESID 125 (E): CA 55.700 55.700 54.888 0.812 RESID 125 (E): CB 31.340 31.340 31.077 0.263 RESID 126 (F): N 118.670 118.670 121.648 -2.978 RESID 126 (F): HA 4.841 4.841 4.869 -0.028 RESID 126 (F): C 173.800 173.800 175.818 -2.018 RESID 126 (F): CA 56.950 56.950 57.801 -0.851 RESID 126 (F): CB 40.300 40.300 41.993 -1.693 RESID 126 (F): H 7.645 7.645 8.601 -0.956 RESID 127 (T): N 107.038 107.038 117.812 -10.774 RESID 127 (T): HA 4.370 4.370 4.462 -0.092 RESID 127 (T): C 175.100 175.100 174.980 0.120 RESID 127 (T): CA 61.080 61.080 62.317 -1.237 RESID 127 (T): CB 70.500 70.500 70.008 0.492 RESID 127 (T): H 7.306 7.306 8.776 -1.470 RESID 128 (S): N 118.150 118.150 118.967 -0.817 RESID 128 (S): HA 4.650 4.650 4.933 -0.283 RESID 128 (S): C 175.760 175.760 173.321 2.439 RESID 128 (S): CA 55.813 55.813 55.865 -0.052 RESID 128 (S): CB 65.300 65.300 64.490 0.810 RESID 128 (S): H 7.354 7.354 8.039 -0.685 RESID 129 (P): HA 4.764 4.764 4.545 0.219 RESID 129 (P): C 178.860 178.860 177.814 1.046 RESID 129 (P): CA 62.728 62.728 63.580 -0.851 RESID 129 (P): CB 32.400 32.400 32.371 0.029 RESID 130 (K): N 122.158 122.158 120.489 1.669 RESID 130 (K): HA 4.210 4.210 4.141 0.069 RESID 130 (K): C 176.890 176.890 175.403 1.487 RESID 130 (K): CA 61.375 61.375 60.766 0.609 RESID 130 (K): CB 30.350 30.350 31.158 -0.808 RESID 131 (P): HA 4.533 4.533 4.465 0.068 RESID 131 (P): C 173.810 173.810 176.071 -2.261 RESID 131 (P): CA 64.510 64.510 63.634 0.876 RESID 131 (P): CB 31.745 31.745 31.540 0.205 RESID 132 (V): N 114.480 114.480 112.555 1.925 RESID 132 (V): HA 5.158 5.158 4.908 0.250 RESID 132 (V): C 175.137 175.137 173.883 1.254 RESID 132 (V): CA 59.800 59.800 59.086 0.714 RESID 132 (V): CB 34.780 34.780 35.540 -0.760 RESID 132 (V): H 6.716 6.716 7.523 -0.807 RESID 133 (I): N 120.670 120.670 114.014 6.656 RESID 133 (I): HA 4.392 4.392 4.454 -0.062 RESID 133 (I): C 175.485 175.485 175.007 0.478 RESID 133 (I): CA 60.000 60.000 59.424 0.576 RESID 133 (I): CB 42.020 42.020 40.251 1.769 RESID 133 (I): H 8.740 8.740 8.342 0.398 RESID 134 (A): N 122.454 122.454 123.492 -1.038 RESID 134 (A): HA 3.953 3.953 3.930 0.023 RESID 134 (A): C 178.387 178.387 177.508 0.879 RESID 134 (A): CA 53.050 53.050 53.439 -0.389 RESID 134 (A): CB 16.982 16.982 18.066 -1.084 RESID 134 (A): H 8.490 8.490 8.532 -0.042 RESID 135 (D): N 117.310 117.310 122.941 -5.631 RESID 135 (D): HA 4.244 4.244 4.483 -0.239 RESID 135 (D): C 176.390 176.390 176.400 -0.010 RESID 135 (D): CA 55.120 55.120 52.855 2.265 RESID 135 (D): CB 39.865 39.865 39.168 0.697 RESID 136 (G): N 104.336 104.336 108.904 -4.568 RESID 136 (G): C 174.940 174.940 174.844 0.096 RESID 136 (G): CA 45.150 45.150 45.726 -0.576 RESID 136 (G): H 7.592 7.592 8.051 -0.459 RESID 137 (Q): N 118.675 118.675 119.659 -0.984 RESID 137 (Q): HA 4.062 4.062 4.309 -0.247 RESID 137 (Q): C 176.420 176.420 174.520 1.900 RESID 137 (Q): CA 57.760 57.760 57.173 0.587 RESID 137 (Q): CB 30.400 30.400 30.272 0.128 RESID 137 (Q): H 7.843 7.843 7.770 0.073 RESID 138 (L): N 118.160 118.160 118.464 -0.304 RESID 138 (L): HA 4.961 4.961 4.609 0.352 RESID 138 (L): C 175.700 175.700 174.771 0.929 RESID 138 (L): CA 53.705 53.705 53.025 0.680 RESID 138 (L): CB 46.480 46.480 45.696 0.784 RESID 138 (L): H 7.356 7.356 7.142 0.214 RESID 139 (F): N 119.060 119.060 121.160 -2.100 RESID 139 (F): HA 5.344 5.344 4.664 0.680 RESID 139 (F): C 178.850 178.850 177.149 1.701 RESID 139 (F): CA 56.670 56.670 58.828 -2.158 RESID 139 (F): CB 43.652 43.652 39.681 3.971 RESID 139 (F): H 10.026 10.026 9.246 0.780 RESID 140 (V): N 109.905 109.905 123.603 -13.698 RESID 140 (V): HA 3.500 3.500 3.438 0.062 RESID 140 (V): C 172.860 172.860 174.777 -1.917 RESID 140 (V): CA 61.812 61.812 61.877 -0.065 RESID 140 (V): CB 30.250 30.250 31.062 -0.812 RESID 140 (V): H 7.550 7.550 8.311 -0.761 RESID 141 (G): N 106.600 106.600 104.865 1.735 RESID 141 (G): C 171.350 171.350 172.547 -1.197 RESID 141 (G): CA 45.460 45.460 44.112 1.348 RESID 141 (G): H 7.052 7.052 7.422 -0.370 RESID 142 (L): N 117.820 117.820 119.463 -1.643 RESID 142 (L): HA 4.962 4.962 3.775 1.187 RESID 142 (L): CA 55.600 55.600 54.175 1.425 RESID 142 (L): CB 37.930 37.930 42.194 -4.264 RESID 142 (L): H 7.643 7.643 8.126 -0.483 RESID 143 (A): HA 4.220 4.220 4.488 -0.268 RESID 143 (A): C 175.505 175.505 175.941 -0.436 RESID 143 (A): CA 49.600 49.600 50.139 -0.539 RESID 143 (A): CB 23.330 23.330 19.579 3.751 RESID 144 (L): N 124.960 124.960 124.136 0.824 RESID 144 (L): HA 4.780 4.780 4.496 0.284 RESID 144 (L): C 174.700 174.700 174.799 -0.099 RESID 144 (L): CA 52.790 52.790 54.071 -1.281 RESID 144 (L): CB 45.300 45.300 44.369 0.931 RESID 144 (L): H 8.583 8.583 8.387 0.196 RESID 145 (D): N 119.100 119.100 120.344 -1.244 RESID 145 (D): HA 5.422 5.422 5.376 0.046 RESID 145 (D): C 176.180 176.180 176.538 -0.358 RESID 145 (D): CA 53.600 53.600 53.322 0.278 RESID 145 (D): CB 43.180 43.180 43.454 -0.274 RESID 147 (T): HA 4.093 4.093 4.196 -0.103 RESID 147 (T): C 175.858 175.858 175.862 -0.004 RESID 147 (T): CA 66.400 66.400 65.618 0.782 RESID 147 (T): CB 69.400 69.400 68.984 0.416 RESID 147 (T): H 8.745 8.745 7.988 0.757 RESID 148 (N): N 115.408 115.408 117.532 -2.124 RESID 148 (N): HA 5.010 5.010 4.896 0.114 RESID 148 (N): C 175.750 175.750 174.908 0.842 RESID 148 (N): CA 53.400 53.400 54.252 -0.852 RESID 148 (N): CB 41.900 41.900 40.287 1.613 RESID 148 (N): H 8.975 8.975 9.015 -0.040 RESID 149 (Q): N 117.900 117.900 118.267 -0.367 RESID 149 (Q): HA 4.936 4.936 4.562 0.374 RESID 149 (Q): C 178.280 178.280 175.817 2.463 RESID 149 (Q): CA 53.730 53.730 55.123 -1.393 RESID 149 (Q): CB 29.790 29.790 28.643 1.147 RESID 149 (Q): H 7.430 7.430 7.702 -0.272 RESID 150 (Y): N 121.060 121.060 120.709 0.351 RESID 150 (Y): HA 4.671 4.671 4.327 0.344 RESID 150 (Y): C 178.680 178.680 176.961 1.719 RESID 150 (Y): CA 57.930 57.930 60.404 -2.474 RESID 150 (Y): CB 38.860 38.860 37.206 1.654 RESID 150 (Y): H 8.115 8.115 7.994 0.121 RESID 151 (D): N 121.175 121.175 120.967 0.208 RESID 151 (D): CA 57.000 57.000 56.307 0.693 RESID 151 (D): CB 42.000 42.000 40.262 1.738 RESID 152 (L): HA 4.590 4.590 4.309 0.281 RESID 152 (L): C 178.300 178.300 178.124 0.176 RESID 152 (L): CA 54.788 54.788 55.867 -1.079 RESID 152 (L): CB 42.200 42.200 42.090 0.110 RESID 153 (S): N 116.170 116.170 116.619 -0.449 RESID 153 (S): HA 3.911 3.911 4.039 -0.128 RESID 153 (S): CA 63.400 63.400 62.370 1.030 RESID 153 (S): CB 63.200 63.200 62.936 0.264 RESID 153 (S): H 7.378 7.378 7.934 -0.556 RESID 154 (D): N 121.640 121.640 120.953 0.687 RESID 154 (D): HA 4.240 4.240 4.319 -0.079 RESID 154 (D): CA 59.300 59.300 57.809 1.491 RESID 154 (D): CB 40.000 40.000 40.731 -0.731 RESID 155 (E): HA 4.170 4.170 4.081 0.089 RESID 155 (E): C 179.420 179.420 179.327 0.093 RESID 155 (E): CA 59.200 59.200 59.275 -0.075 RESID 155 (E): CB 29.480 29.480 29.375 0.105 RESID 156 (R): N 121.230 121.230 119.808 1.422 RESID 156 (R): HA 4.276 4.276 4.266 0.010 RESID 156 (R): C 177.350 177.350 179.064 -1.714 RESID 156 (R): CA 59.950 59.950 59.571 0.379 RESID 156 (R): CB 31.100 31.100 30.237 0.863 RESID 157 (I): N 118.190 118.190 119.870 -1.680 RESID 157 (I): HA 3.430 3.430 3.605 -0.175 RESID 157 (I): C 178.480 178.480 177.831 0.649 RESID 157 (I): CA 66.560 66.560 65.633 0.927 RESID 157 (I): CB 38.480 38.480 37.743 0.737 RESID 157 (I): H 8.705 8.705 8.496 0.209 RESID 158 (Q): N 119.975 119.975 120.632 -0.657 RESID 158 (Q): HA 3.956 3.956 3.891 0.065 RESID 158 (Q): C 178.730 178.730 178.247 0.483 RESID 158 (Q): CA 60.700 60.700 59.232 1.468 RESID 158 (Q): CB 28.482 28.482 28.271 0.211 RESID 158 (Q): H 8.262 8.262 8.415 -0.153 RESID 159 (S): N 115.466 115.466 115.612 -0.146 RESID 159 (S): HA 4.446 4.446 4.348 0.098 RESID 159 (S): C 177.320 177.320 176.950 0.370 RESID 159 (S): CA 63.500 63.500 60.970 2.530 RESID 159 (S): CB 63.818 63.818 63.412 0.406 RESID 159 (S): H 8.440 8.440 8.471 -0.031 RESID 160 (W): N 126.784 126.784 125.467 1.317 RESID 160 (W): HA 4.454 4.454 4.560 -0.106 RESID 160 (W): C 177.934 177.934 177.543 0.391 RESID 160 (W): CA 62.745 62.745 62.248 0.497 RESID 160 (W): CB 29.350 29.350 29.247 0.103 RESID 160 (W): H 9.243 9.243 8.343 0.900 RESID 161 (C): N 116.395 116.395 118.744 -2.349 RESID 161 (C): HA 3.886 3.886 3.609 0.277 RESID 161 (C): C 176.245 176.245 176.966 -0.721 RESID 161 (C): CA 65.300 65.300 64.745 0.555 RESID 161 (C): CB 27.723 27.723 27.031 0.692 RESID 161 (C): H 8.845 8.845 9.055 -0.210 RESID 162 (E): N 118.030 118.030 119.443 -1.413 RESID 162 (E): HA 3.920 3.920 3.853 0.067 RESID 162 (E): C 178.700 178.700 178.765 -0.065 RESID 162 (E): CA 59.800 59.800 59.538 0.262 RESID 162 (E): CB 29.500 29.500 29.242 0.258 RESID 163 (Q): N 120.650 120.650 119.693 0.957 RESID 163 (Q): HA 4.173 4.173 3.998 0.175 RESID 163 (Q): C 179.700 179.700 178.333 1.367 RESID 163 (Q): CA 59.688 59.688 59.243 0.445 RESID 163 (Q): CB 28.900 28.900 28.878 0.022 RESID 163 (Q): H 8.148 8.148 7.733 0.415 RESID 164 (I): N 114.836 114.836 117.286 -2.450 RESID 164 (I): HA 4.060 4.060 3.635 0.425 RESID 164 (I): C 178.676 178.676 177.642 1.034 RESID 164 (I): CA 66.160 66.160 64.434 1.726 RESID 164 (I): CB 37.630 37.630 37.305 0.325 RESID 164 (I): H 8.958 8.958 8.185 0.773 RESID 165 (L): N 123.700 123.700 119.887 3.813 RESID 165 (L): HA 4.100 4.100 3.996 0.104 RESID 165 (L): C 180.548 180.548 178.440 2.108 RESID 165 (L): CA 58.150 58.150 58.294 -0.144 RESID 165 (L): CB 41.130 41.130 41.414 -0.284 RESID 165 (L): H 7.830 7.830 7.923 -0.093 RESID 166 (N): N 120.160 120.160 118.414 1.746 RESID 166 (N): HA 4.570 4.570 4.367 0.203 RESID 166 (N): C 175.690 175.690 177.416 -1.726 RESID 166 (N): CA 55.946 55.946 57.032 -1.085 RESID 166 (N): CB 38.480 38.480 38.360 0.120 RESID 166 (N): H 7.706 7.706 7.835 -0.129 RESID 167 (E): N 121.286 121.286 121.068 0.218 RESID 167 (E): HA 4.104 4.104 4.388 -0.284 RESID 167 (E): C 180.520 180.520 179.375 1.145 RESID 167 (E): CA 59.920 59.920 59.017 0.902 RESID 167 (E): CB 30.925 30.925 29.783 1.142 RESID 168 (M): N 118.622 118.622 115.957 2.665 RESID 168 (M): HA 3.996 3.996 4.503 -0.507 RESID 168 (M): C 176.856 176.856 177.765 -0.909 RESID 168 (M): CA 59.500 59.500 58.488 1.012 RESID 168 (M): CB 33.700 33.700 32.925 0.775 RESID 168 (M): H 8.723 8.723 8.451 0.272 RESID 169 (A): N 121.760 121.760 123.593 -1.833 RESID 169 (A): HA 4.156 4.156 4.238 -0.082 RESID 169 (A): C 179.790 179.790 179.413 0.377 RESID 169 (A): CA 54.800 54.800 54.661 0.139 RESID 169 (A): CB 18.220 18.220 19.003 -0.783 RESID 169 (A): H 7.494 7.494 7.649 -0.155 RESID 170 (E): N 116.970 116.970 118.663 -1.693 RESID 170 (E): HA 4.091 4.091 4.078 0.013 RESID 170 (E): C 177.745 177.745 177.826 -0.081 RESID 170 (E): CA 58.000 58.000 58.780 -0.780 RESID 170 (E): CB 29.730 29.730 29.400 0.330 RESID 171 (H): N 118.150 118.150 118.409 -0.259 RESID 171 (H): HA 4.470 4.470 4.341 0.129 RESID 171 (H): C 175.848 175.848 176.356 -0.508 RESID 171 (H): CA 57.600 57.600 58.460 -0.860 RESID 171 (H): CB 30.800 30.800 29.812 0.988 RESID 171 (H): H 7.717 7.717 7.953 -0.236 RESID 172 (Y): N 119.483 119.483 118.424 1.059 RESID 172 (Y): HA 4.591 4.591 4.238 0.353 RESID 172 (Y): C 174.590 174.590 176.038 -1.448 RESID 172 (Y): CA 57.813 57.813 58.989 -1.176 RESID 172 (Y): CB 38.900 38.900 38.796 0.104 RESID 172 (Y): H 7.778 7.778 7.553 0.225 N HA C CA CB H RESID 3 (M): -0.321 0.425 -1.301 0.394 -0.675 -0.052 RESID 4 (G): 5.439 ----- -1.662 -0.582 ----- -0.003 RESID 5 (L): 6.561 0.995 0.957 -0.437 0.872 0.834 RESID 6 (F): 1.155 0.175 0.949 0.655 -0.577 -0.111 RESID 7 (Y): 0.603 0.389 -2.468 -0.946 0.072 0.162 RESID 8 (G): -0.861 ----- -1.827 0.100 ----- -1.742 RESID 9 (S): 0.743 ----- 0.828 -1.533 ----- 0.531 RESID 17 (A): ----- -0.122 -0.924 -0.180 -0.090 0.692 RESID 18 (A): -1.119 -0.208 -0.575 -0.229 0.081 -1.080 RESID 19 (E): -1.883 -0.347 -0.993 -0.065 -0.074 ----- RESID 20 (K): -0.125 0.324 -3.673 -2.366 0.525 ----- RESID 21 (I): ----- -0.246 -0.451 0.195 0.031 -0.293 RESID 22 (R): 0.974 -0.475 -0.997 1.067 -0.129 ----- RESID 23 (D): -1.027 -0.082 -0.093 0.291 -0.546 ----- RESID 24 (I): 2.061 -0.085 0.397 0.027 0.190 0.178 RESID 25 (I): 3.460 -0.178 0.123 2.628 -0.966 0.463 RESID 26 (G): 4.321 ----- 1.232 -0.077 ----- 0.263 RESID 27 (P): ----- -0.048 0.363 0.593 -0.082 ----- RESID 28 (E): -0.241 0.056 -0.002 -0.180 -0.586 ----- RESID 29 (L): 6.663 -0.310 0.728 1.088 0.521 0.437 RESID 30 (V): -0.973 -0.333 -1.127 0.873 -0.572 0.162 RESID 31 (T): 3.996 -0.314 -0.483 0.901 -0.685 -0.908 RESID 32 (L): 1.350 0.221 0.005 -0.274 0.714 -0.056 RESID 33 (H): -2.248 -0.289 -2.105 0.985 0.571 0.318 RESID 34 (N): 3.523 -0.216 2.342 -1.141 0.595 0.321 RESID 35 (L): 2.624 0.191 -0.916 -0.251 0.782 0.356 RESID 36 (K): 2.467 -0.154 -0.658 1.206 0.741 ----- RESID 37 (D): -0.998 0.108 -0.623 -0.298 2.111 ----- RESID 38 (D): 3.540 -0.038 0.151 -0.307 -1.943 ----- RESID 39 (S): -2.364 -0.146 0.605 -2.388 1.581 -0.353 RESID 40 (P): ----- -0.438 -1.683 -1.041 -0.544 ----- RESID 41 (K): 2.658 -0.188 1.000 -0.896 1.111 ----- RESID 42 (L): -1.982 0.266 0.655 -0.211 0.986 0.081 RESID 43 (M): 2.711 -0.251 0.554 1.711 0.651 0.156 RESID 44 (E): -6.147 -0.252 -1.389 0.706 0.307 ----- RESID 45 (Q): -2.641 0.212 -1.512 -1.483 -0.441 0.354 RESID 46 (Y): -0.655 0.281 -0.879 1.041 3.769 -0.057 RESID 47 (D): -1.870 0.028 0.076 0.280 1.283 ----- RESID 48 (V): 1.721 0.006 -0.123 -0.295 2.315 -0.410 RESID 49 (L): 0.232 0.496 -0.087 -1.961 -0.174 0.517 RESID 50 (I): -3.093 1.029 0.948 -1.312 0.245 -0.097 RESID 51 (L): -0.216 1.608 -0.888 -0.215 -0.959 0.594 RESID 52 (G): -2.273 ----- 2.963 0.637 ----- 0.601 RESID 53 (I): 2.819 -0.191 2.049 -1.962 0.804 1.344 RESID 54 (P): ----- 0.237 -0.781 0.150 0.719 ----- RESID 55 (T): -3.195 0.197 1.209 1.427 -0.057 -0.554 RESID 56 (W): 6.168 ----- ----- -1.767 ----- 0.968 RESID 58 (F): ----- -0.279 1.833 -1.781 2.690 ----- RESID 59 (G): 2.205 ----- ----- 0.739 ----- 1.181 RESID 60 (E): ----- ----- 0.612 ----- ----- ----- RESID 61 (I): -0.001 0.963 ----- -0.287 0.935 0.093 RESID 62 (Q): ----- ----- ----- ----- 1.421 ----- RESID 63 (E): ----- 0.062 -0.791 0.664 -0.093 ----- RESID 64 (D): 0.595 0.154 1.177 1.028 0.355 ----- RESID 65 (W): 0.729 -0.322 0.870 0.989 -1.359 -0.194 RESID 66 (E): -0.059 -0.424 -0.028 0.239 -0.514 ----- RESID 67 (A): -2.954 0.041 0.663 -0.301 -0.057 -0.777 RESID 68 (V): -3.780 0.464 0.134 -2.974 0.103 -0.261 RESID 69 (W): 2.435 0.227 1.533 -1.486 2.152 -0.452 RESID 70 (D): -2.166 0.349 0.713 -0.589 -1.186 ----- RESID 71 (Q): 2.779 0.028 0.759 0.033 -0.646 0.288 RESID 72 (L): -1.986 -0.131 -0.087 -0.159 0.216 -0.537 RESID 73 (D): -1.551 -0.208 0.446 1.041 -1.271 ----- RESID 74 (D): -2.580 0.154 -0.807 -1.164 0.280 ----- RESID 75 (L): -2.209 0.159 0.467 -0.886 1.369 -1.063 RESID 76 (N): 2.905 0.169 0.720 -1.727 -1.562 0.807 RESID 77 (L): -0.297 -0.228 -1.058 -1.924 -0.400 0.158 RESID 78 (E): -0.502 -0.434 0.658 0.674 -0.066 ----- RESID 79 (G): -0.481 ----- 0.836 0.004 ----- -0.436 RESID 80 (K): 0.149 -0.007 -0.783 0.694 -0.542 ----- RESID 81 (I): 0.102 0.413 -0.592 -1.726 0.547 -0.801 RESID 82 (V): 1.555 0.109 -1.720 -0.060 -0.140 -0.298 RESID 83 (A): 0.878 -0.256 -0.396 0.386 1.643 0.180 RESID 84 (L): 1.183 0.538 -0.124 -0.482 -0.057 1.878 RESID 85 (Y): -3.790 -0.273 -0.778 0.495 1.977 0.623 RESID 86 (G): 1.736 ----- -0.526 0.085 ----- 0.403 RESID 87 (L): 0.388 0.288 3.023 0.225 0.624 -1.158 RESID 88 (G): -0.293 ----- -0.207 0.417 ----- -0.270 RESID 89 (D): 2.588 -0.102 -0.453 -0.733 -1.102 ----- RESID 90 (Q): -1.716 -0.334 -3.211 0.911 0.045 -0.773 RESID 91 (L): -2.533 0.411 2.014 0.606 0.413 -1.493 RESID 92 (G): 4.604 ----- 0.691 1.575 ----- 1.376 RESID 93 (Y): 1.817 1.324 1.692 -1.092 4.364 0.282 RESID 94 (G): 9.122 ----- 2.324 3.993 ----- -0.524 RESID 95 (E): 2.632 -0.448 -2.462 -0.139 -2.849 ----- RESID 96 (W): 0.175 0.344 0.584 1.099 -0.076 0.082 RESID 97 (F): 1.466 0.276 ----- -0.457 0.974 -1.061 RESID 98 (L): ----- -0.067 -0.271 0.876 -0.699 0.342 RESID 99 (D): 3.149 -0.368 1.906 1.794 -0.819 ----- RESID 100 (A): -2.335 -0.237 -0.802 0.403 1.634 0.607 RESID 101 (L): -1.652 -0.286 0.337 0.630 1.048 -0.766 RESID 102 (G): -2.230 ----- -0.028 0.459 ----- -0.352 RESID 103 (M): -1.088 -0.154 1.178 -0.019 -0.477 0.151 RESID 104 (L): 2.678 -0.315 -1.282 0.282 0.283 0.204 RESID 105 (H): -0.451 -0.279 0.588 1.019 -0.797 -0.301 RESID 106 (D): 0.098 0.329 0.977 0.938 -0.482 ----- RESID 107 (K): 3.330 0.098 0.564 0.600 -0.520 ----- RESID 108 (L): -0.515 -0.485 0.226 0.537 -0.761 0.142 RESID 109 (S): -1.177 -0.172 -0.718 0.199 -0.004 -0.103 RESID 110 (T): -2.498 0.271 0.166 -2.240 0.108 -0.863 RESID 111 (K): -0.302 0.074 0.165 0.077 -1.541 ----- RESID 112 (G): -0.524 ----- 1.972 1.461 ----- 0.691 RESID 113 (V): -1.215 0.186 -0.202 -1.412 0.481 -0.207 RESID 114 (K): 1.889 0.096 0.265 0.120 -0.973 ----- RESID 115 (F): 0.050 0.213 1.108 1.677 0.781 -0.022 RESID 116 (V): 0.387 0.161 -0.402 -1.134 -0.507 -0.109 RESID 117 (G): -1.326 ----- 0.962 1.895 ----- 0.314 RESID 118 (Y): 0.036 0.222 1.771 -2.233 -2.976 0.849 RESID 119 (W): 3.077 0.827 -0.827 -0.042 2.415 -0.620 RESID 120 (P): ----- 0.260 0.342 0.871 -0.466 ----- RESID 121 (T): -2.669 -0.215 1.098 -1.321 0.601 -1.091 RESID 122 (E): 2.687 0.140 0.053 0.378 0.167 ----- RESID 123 (G): 2.885 ----- 0.452 0.225 ----- 0.240 RESID 124 (Y): -3.082 0.804 1.482 -0.013 1.212 0.024 RESID 125 (E): 1.547 0.180 -1.875 0.812 0.263 ----- RESID 126 (F): -2.978 -0.028 -2.018 -0.851 -1.693 -0.956 RESID 127 (T): -10.774 -0.092 0.120 -1.237 0.492 -1.470 RESID 128 (S): -0.817 -0.283 2.439 -0.052 0.810 -0.685 RESID 129 (P): ----- 0.219 1.046 -0.851 0.029 ----- RESID 130 (K): 1.669 0.069 1.487 0.609 -0.808 ----- RESID 131 (P): ----- 0.068 -2.261 0.876 0.205 ----- RESID 132 (V): 1.925 0.250 1.254 0.714 -0.760 -0.807 RESID 133 (I): 6.656 -0.062 0.478 0.576 1.769 0.398 RESID 134 (A): -1.038 0.023 0.879 -0.389 -1.084 -0.042 RESID 135 (D): -5.631 -0.239 -0.010 2.265 0.697 ----- RESID 136 (G): -4.568 ----- 0.096 -0.576 ----- -0.459 RESID 137 (Q): -0.984 -0.247 1.900 0.587 0.128 0.073 RESID 138 (L): -0.304 0.352 0.929 0.680 0.784 0.214 RESID 139 (F): -2.100 0.680 1.701 -2.158 3.971 0.780 RESID 140 (V): -13.698 0.062 -1.917 -0.065 -0.812 -0.761 RESID 141 (G): 1.735 ----- -1.197 1.348 ----- -0.370 RESID 142 (L): -1.643 1.187 ----- 1.425 -4.264 -0.483 RESID 143 (A): ----- -0.268 -0.436 -0.539 3.751 ----- RESID 144 (L): 0.824 0.284 -0.099 -1.281 0.931 0.196 RESID 145 (D): -1.244 0.046 -0.358 0.278 -0.274 ----- RESID 147 (T): ----- -0.103 -0.004 0.782 0.416 0.757 RESID 148 (N): -2.124 0.114 0.842 -0.852 1.613 -0.040 RESID 149 (Q): -0.367 0.374 2.463 -1.393 1.147 -0.272 RESID 150 (Y): 0.351 0.344 1.719 -2.474 1.654 0.121 RESID 151 (D): 0.208 ----- ----- 0.693 1.738 ----- RESID 152 (L): ----- 0.281 0.176 -1.079 0.110 ----- RESID 153 (S): -0.449 -0.128 ----- 1.030 0.264 -0.556 RESID 154 (D): 0.687 -0.079 ----- 1.491 -0.731 ----- RESID 155 (E): ----- 0.089 0.093 -0.075 0.105 ----- RESID 156 (R): 1.422 0.010 -1.714 0.379 0.863 ----- RESID 157 (I): -1.680 -0.175 0.649 0.927 0.737 0.209 RESID 158 (Q): -0.657 0.065 0.483 1.468 0.211 -0.153 RESID 159 (S): -0.146 0.098 0.370 2.530 0.406 -0.031 RESID 160 (W): 1.317 -0.106 0.391 0.497 0.103 0.900 RESID 161 (C): -2.349 0.277 -0.721 0.555 0.692 -0.210 RESID 162 (E): -1.413 0.067 -0.065 0.262 0.258 ----- RESID 163 (Q): 0.957 0.175 1.367 0.445 0.022 0.415 RESID 164 (I): -2.450 0.425 1.034 1.726 0.325 0.773 RESID 165 (L): 3.813 0.104 2.108 -0.144 -0.284 -0.093 RESID 166 (N): 1.746 0.203 -1.726 -1.085 0.120 -0.129 RESID 167 (E): 0.218 -0.284 1.145 0.902 1.142 ----- RESID 168 (M): 2.665 -0.507 -0.909 1.012 0.775 0.272 RESID 169 (A): -1.833 -0.082 0.377 0.139 -0.783 -0.155 RESID 170 (E): -1.693 0.013 -0.081 -0.780 0.330 ----- RESID 171 (H): -0.259 0.129 -0.508 -0.860 0.988 -0.236 RESID 172 (Y): 1.059 0.353 -1.448 -1.176 0.104 0.225 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 145 Average Difference: -0.090 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 173 Average Difference: -0.061 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 153 Average Difference: -0.120 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 160 Average Difference: -0.035 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 143 Average Difference: -0.233 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 113 Average Difference: 0.014 +/- 0.629 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 126.007 -3.041 RESID 2 (N): HA 5.175 5.175 5.372 -0.197 RESID 2 (N): C 175.200 175.200 173.754 1.446 RESID 2 (N): CA 52.920 52.920 52.128 0.792 RESID 2 (N): CB 40.000 40.000 42.976 -2.976 RESID 2 (N): H 9.392 9.392 9.144 0.248 RESID 3 (M): N 120.660 120.660 121.484 -0.824 RESID 3 (M): HA 5.565 5.565 5.126 0.439 RESID 3 (M): C 174.200 174.200 175.446 -1.246 RESID 3 (M): CA 54.550 54.550 54.220 0.330 RESID 3 (M): CB 34.100 34.100 34.967 -0.867 RESID 3 (M): H 8.745 8.745 8.909 -0.164 RESID 4 (G): N 115.792 115.792 110.035 5.757 RESID 4 (G): C 170.444 170.444 171.965 -1.521 RESID 4 (G): CA 42.887 42.887 43.264 -0.377 RESID 4 (G): H 8.989 8.989 8.959 0.030 RESID 5 (L): N 131.175 131.175 125.022 6.153 RESID 5 (L): HA 6.322 6.322 5.334 0.988 RESID 5 (L): C 175.700 175.700 174.732 0.968 RESID 5 (L): CA 53.320 53.320 53.649 -0.329 RESID 5 (L): CB 44.700 44.700 43.855 0.845 RESID 5 (L): H 8.917 8.917 8.101 0.816 RESID 6 (F): N 125.990 125.990 125.247 0.743 RESID 6 (F): HA 5.738 5.738 5.880 -0.142 RESID 6 (F): C 174.358 174.358 173.551 0.807 RESID 6 (F): CA 55.480 55.480 55.007 0.473 RESID 6 (F): CB 41.050 41.050 41.409 -0.359 RESID 6 (F): H 9.225 9.225 9.335 -0.110 RESID 7 (Y): N 118.040 118.040 117.557 0.483 RESID 7 (Y): HA 5.929 5.929 5.829 0.100 RESID 7 (Y): C 171.690 171.690 173.789 -2.099 RESID 7 (Y): CA 55.460 55.460 56.130 -0.670 RESID 7 (Y): CB 40.800 40.800 40.933 -0.133 RESID 7 (Y): H 8.235 8.235 8.184 0.051 RESID 8 (G): N 106.640 106.640 105.652 0.988 RESID 8 (G): C 171.682 171.682 172.081 -0.399 RESID 8 (G): CA 44.050 44.050 44.718 -0.668 RESID 8 (G): H 6.996 6.996 8.176 -1.180 RESID 9 (S): N 118.164 118.164 116.276 1.888 RESID 9 (S): C 174.560 174.560 172.888 1.672 RESID 9 (S): CA 57.140 57.140 57.288 -0.149 RESID 9 (S): H 9.680 9.680 8.485 1.195 RESID 17 (A): HA 3.630 3.630 3.816 -0.186 RESID 17 (A): C 177.740 177.740 178.622 -0.882 RESID 17 (A): CA 54.900 54.900 55.191 -0.291 RESID 17 (A): CB 17.790 17.790 17.964 -0.174 RESID 17 (A): H 8.055 8.055 7.495 0.560 RESID 18 (A): N 120.026 120.026 120.033 -0.007 RESID 18 (A): HA 3.713 3.713 3.845 -0.132 RESID 18 (A): C 179.040 179.040 179.550 -0.510 RESID 18 (A): CA 54.860 54.860 55.117 -0.257 RESID 18 (A): CB 18.200 18.200 17.586 0.614 RESID 18 (A): H 7.015 7.015 7.704 -0.689 RESID 19 (E): N 116.656 116.656 118.686 -2.030 RESID 19 (E): HA 3.580 3.580 3.986 -0.406 RESID 19 (E): C 178.487 178.487 179.297 -0.810 RESID 19 (E): CA 59.670 59.670 59.759 -0.089 RESID 19 (E): CB 29.400 29.400 29.360 0.040 RESID 20 (K): N 120.100 120.100 119.829 0.271 RESID 20 (K): HA 4.346 4.346 4.060 0.286 RESID 20 (K): C 175.330 175.330 179.133 -3.803 RESID 20 (K): CA 57.100 57.100 59.412 -2.312 RESID 20 (K): CB 33.000 33.000 32.496 0.504 RESID 21 (I): HA 3.465 3.465 3.623 -0.158 RESID 21 (I): C 177.680 177.680 177.959 -0.279 RESID 21 (I): CA 65.640 65.640 65.695 -0.055 RESID 21 (I): CB 38.030 38.030 37.841 0.189 RESID 21 (I): H 8.220 8.220 8.605 -0.385 RESID 22 (R): N 119.433 119.433 119.781 -0.348 RESID 22 (R): HA 3.550 3.550 3.884 -0.334 RESID 22 (R): C 177.268 177.268 178.272 -1.004 RESID 22 (R): CA 59.760 59.760 59.714 0.046 RESID 22 (R): CB 28.900 28.900 29.869 -0.969 RESID 23 (D): N 118.945 118.945 119.479 -0.534 RESID 23 (D): HA 4.342 4.342 4.439 -0.097 RESID 23 (D): C 178.470 178.470 178.883 -0.413 RESID 23 (D): CA 57.450 57.450 57.248 0.202 RESID 23 (D): CB 40.370 40.370 40.859 -0.489 RESID 24 (I): N 121.200 121.200 119.289 1.911 RESID 24 (I): HA 3.734 3.734 3.812 -0.079 RESID 24 (I): C 178.297 178.297 177.867 0.430 RESID 24 (I): CA 64.500 64.500 64.653 -0.152 RESID 24 (I): CB 38.740 38.740 38.482 0.258 RESID 24 (I): H 8.160 8.160 8.011 0.149 RESID 25 (I): N 121.166 121.166 117.805 3.361 RESID 25 (I): HA 3.643 3.643 3.866 -0.223 RESID 25 (I): C 176.825 176.825 176.659 0.166 RESID 25 (I): CA 65.890 65.890 63.159 2.731 RESID 25 (I): CB 37.750 37.750 38.800 -1.050 RESID 25 (I): H 8.480 8.480 8.078 0.402 RESID 26 (G): N 109.050 109.050 104.832 4.218 RESID 26 (G): C 173.800 173.800 172.582 1.218 RESID 26 (G): CA 44.400 44.400 44.461 -0.060 RESID 26 (G): H 7.945 7.945 7.733 0.212 RESID 27 (P): HA 4.363 4.363 4.446 -0.083 RESID 27 (P): C 177.157 177.157 177.004 0.153 RESID 27 (P): CA 64.530 64.530 63.748 0.782 RESID 27 (P): CB 32.000 32.000 32.129 -0.129 RESID 28 (E): N 116.510 116.510 116.809 -0.299 RESID 28 (E): HA 4.260 4.260 4.214 0.046 RESID 28 (E): C 177.000 177.000 176.976 0.024 RESID 28 (E): CA 57.680 57.680 57.827 -0.147 RESID 28 (E): CB 28.620 28.620 29.187 -0.567 RESID 29 (L): N 120.334 120.334 112.384 7.950 RESID 29 (L): HA 4.650 4.650 5.025 -0.375 RESID 29 (L): C 175.676 175.676 174.938 0.738 RESID 29 (L): CA 55.924 55.924 54.679 1.245 RESID 29 (L): CB 44.880 44.880 44.494 0.386 RESID 29 (L): H 7.924 7.924 7.550 0.374 RESID 30 (V): N 118.900 118.900 120.707 -1.807 RESID 30 (V): HA 4.639 4.639 5.038 -0.399 RESID 30 (V): C 174.368 174.368 175.577 -1.209 RESID 30 (V): CA 61.110 61.110 60.781 0.329 RESID 30 (V): CB 34.500 34.500 35.322 -0.822 RESID 30 (V): H 7.486 7.486 7.459 0.027 RESID 31 (T): N 124.000 124.000 120.080 3.920 RESID 31 (T): HA 4.331 4.331 4.704 -0.373 RESID 31 (T): C 172.670 172.670 172.743 -0.073 RESID 31 (T): CA 61.784 61.784 61.434 0.350 RESID 31 (T): CB 70.483 70.483 71.164 -0.681 RESID 31 (T): H 7.947 7.947 8.649 -0.702 RESID 32 (L): N 127.408 127.408 125.030 2.378 RESID 32 (L): HA 4.637 4.637 4.498 0.139 RESID 32 (L): C 176.425 176.425 177.303 -0.878 RESID 32 (L): CA 54.760 54.760 55.042 -0.282 RESID 32 (L): CB 43.809 43.809 43.041 0.768 RESID 32 (L): H 8.614 8.614 8.557 0.057 RESID 33 (H): N 120.230 120.230 124.150 -3.920 RESID 33 (H): HA 4.420 4.420 4.968 -0.548 RESID 33 (H): C 171.914 171.914 173.871 -1.957 RESID 33 (H): CA 55.300 55.300 54.778 0.522 RESID 33 (H): CB 32.050 32.050 30.473 1.577 RESID 33 (H): H 9.130 9.130 9.208 -0.078 RESID 34 (N): N 123.987 123.987 122.128 1.859 RESID 34 (N): HA 3.600 3.600 3.974 -0.374 RESID 34 (N): C 177.930 177.930 175.652 2.278 RESID 34 (N): CA 51.730 51.730 52.097 -0.367 RESID 34 (N): CB 38.747 38.747 38.388 0.359 RESID 34 (N): H 8.759 8.759 8.029 0.730 RESID 35 (L): N 128.751 128.751 126.256 2.495 RESID 35 (L): HA 4.290 4.290 4.166 0.124 RESID 35 (L): C 177.363 177.363 178.011 -0.648 RESID 35 (L): CA 56.550 56.550 56.204 0.346 RESID 35 (L): CB 42.762 42.762 41.492 1.270 RESID 35 (L): H 8.758 8.758 8.554 0.204 RESID 36 (K): N 120.870 120.870 118.694 2.176 RESID 36 (K): HA 3.933 3.933 4.212 -0.279 RESID 36 (K): C 176.540 176.540 177.060 -0.520 RESID 36 (K): CA 59.260 59.260 58.138 1.122 RESID 36 (K): CB 32.800 32.800 32.539 0.261 RESID 37 (D): N 115.288 115.288 115.752 -0.464 RESID 37 (D): HA 4.747 4.747 4.746 0.001 RESID 37 (D): C 175.500 175.500 176.136 -0.636 RESID 37 (D): CA 54.805 54.805 54.666 0.139 RESID 37 (D): CB 44.650 44.650 43.497 1.153 RESID 38 (D): N 121.550 121.550 121.381 0.169 RESID 38 (D): HA 4.865 4.865 4.875 -0.010 RESID 38 (D): C 174.895 174.895 175.956 -1.061 RESID 38 (D): CA 52.840 52.840 54.307 -1.467 RESID 38 (D): CB 42.240 42.240 42.248 -0.008 RESID 39 (S): N 115.170 115.170 117.893 -2.723 RESID 39 (S): HA 4.600 4.600 4.667 -0.067 RESID 39 (S): C 174.930 174.930 174.332 0.598 RESID 39 (S): CA 54.786 54.786 56.693 -1.907 RESID 39 (S): CB 64.840 64.840 63.444 1.396 RESID 39 (S): H 8.330 8.330 8.648 -0.318 RESID 40 (P): HA 4.000 4.000 4.442 -0.442 RESID 40 (P): C 176.620 176.620 178.214 -1.594 RESID 40 (P): CA 63.870 63.870 64.838 -0.968 RESID 40 (P): CB 31.360 31.360 31.884 -0.524 RESID 41 (K): N 120.913 120.913 118.905 2.008 RESID 41 (K): HA 3.896 3.896 4.104 -0.208 RESID 41 (K): C 179.580 179.580 178.593 0.987 RESID 41 (K): CA 58.000 58.000 58.877 -0.876 RESID 41 (K): CB 32.100 32.100 31.109 0.991 RESID 42 (L): N 118.206 118.206 120.043 -1.837 RESID 42 (L): HA 4.025 4.025 3.870 0.155 RESID 42 (L): C 178.630 178.630 178.093 0.537 RESID 42 (L): CA 57.030 57.030 57.104 -0.074 RESID 42 (L): CB 41.820 41.820 40.880 0.940 RESID 42 (L): H 7.598 7.598 7.543 0.055 RESID 43 (M): N 118.913 118.913 116.819 2.094 RESID 43 (M): HA 3.760 3.760 4.109 -0.349 RESID 43 (M): C 177.710 177.710 177.745 -0.035 RESID 43 (M): CA 59.864 59.864 58.277 1.587 RESID 43 (M): CB 32.680 32.680 31.892 0.788 RESID 43 (M): H 8.180 8.180 8.008 0.172 RESID 44 (E): N 110.906 110.906 117.765 -6.859 RESID 44 (E): HA 3.732 3.732 3.996 -0.264 RESID 44 (E): C 178.120 178.120 178.725 -0.605 RESID 44 (E): CA 59.450 59.450 58.943 0.507 RESID 44 (E): CB 29.800 29.800 29.466 0.334 RESID 45 (Q): N 115.770 115.770 117.728 -1.958 RESID 45 (Q): HA 4.190 4.190 3.948 0.242 RESID 45 (Q): C 175.480 175.480 176.425 -0.945 RESID 45 (Q): CA 56.100 56.100 57.299 -1.199 RESID 45 (Q): CB 28.490 28.490 28.683 -0.193 RESID 45 (Q): H 7.517 7.517 7.352 0.165 RESID 46 (Y): N 117.840 117.840 118.076 -0.236 RESID 46 (Y): HA 4.660 4.660 4.351 0.309 RESID 46 (Y): C 175.480 175.480 176.728 -1.248 RESID 46 (Y): CA 58.827 58.827 57.921 0.906 RESID 46 (Y): CB 41.720 41.720 38.376 3.344 RESID 46 (Y): H 6.955 6.955 7.160 -0.205 RESID 47 (D): N 121.540 121.540 121.594 -0.054 RESID 47 (D): HA 4.696 4.696 4.666 0.030 RESID 47 (D): C 175.677 175.677 176.053 -0.376 RESID 47 (D): CA 56.812 56.812 57.664 -0.852 RESID 47 (D): CB 42.978 42.978 42.079 0.899 RESID 48 (V): N 118.666 118.666 117.402 1.264 RESID 48 (V): HA 5.057 5.057 4.946 0.111 RESID 48 (V): C 174.180 174.180 174.194 -0.014 RESID 48 (V): CA 60.000 60.000 60.940 -0.940 RESID 48 (V): CB 36.200 36.200 34.899 1.301 RESID 48 (V): H 7.631 7.631 7.975 -0.344 RESID 49 (L): N 128.300 128.300 127.397 0.903 RESID 49 (L): HA 5.600 5.600 5.110 0.490 RESID 49 (L): C 174.810 174.810 175.093 -0.283 RESID 49 (L): CA 52.230 52.230 53.933 -1.703 RESID 49 (L): CB 45.400 45.400 45.353 0.047 RESID 49 (L): H 9.469 9.469 8.802 0.667 RESID 50 (I): N 124.400 124.400 127.882 -3.482 RESID 50 (I): HA 5.650 5.650 4.426 1.224 RESID 50 (I): C 175.286 175.286 174.313 0.973 RESID 50 (I): CA 59.900 59.900 61.601 -1.701 RESID 50 (I): CB 40.200 40.200 39.411 0.789 RESID 50 (I): H 9.213 9.213 9.298 -0.085 RESID 51 (L): N 127.410 127.410 128.628 -1.218 RESID 51 (L): HA 6.070 6.070 4.210 1.860 RESID 51 (L): C 174.540 174.540 175.526 -0.986 RESID 51 (L): CA 52.950 52.950 53.285 -0.335 RESID 51 (L): CB 43.190 43.190 43.236 -0.046 RESID 51 (L): H 9.256 9.256 8.755 0.501 RESID 52 (G): N 108.290 108.290 111.346 -3.056 RESID 52 (G): C 174.330 174.330 171.518 2.812 RESID 52 (G): CA 44.040 44.040 42.980 1.060 RESID 52 (G): H 8.949 8.949 8.800 0.149 RESID 53 (I): N 124.912 124.912 122.763 2.149 RESID 53 (I): HA 4.175 4.175 4.323 -0.148 RESID 53 (I): C 174.470 174.470 172.439 2.031 RESID 53 (I): CA 55.850 55.850 57.707 -1.857 RESID 53 (I): CB 42.800 42.800 42.031 0.769 RESID 53 (I): H 8.612 8.612 7.467 1.145 RESID 54 (P): HA 4.812 4.812 4.487 0.325 RESID 54 (P): C 174.565 174.565 175.037 -0.472 RESID 54 (P): CA 61.850 61.850 61.656 0.194 RESID 54 (P): CB 32.400 32.400 31.446 0.954 RESID 55 (T): N 116.040 116.040 116.079 -0.039 RESID 55 (T): HA 4.522 4.522 4.543 -0.021 RESID 55 (T): C 173.990 173.990 173.996 -0.006 RESID 55 (T): CA 62.845 62.845 60.905 1.940 RESID 55 (T): CB 70.795 70.795 70.163 0.632 RESID 55 (T): H 7.663 7.663 8.035 -0.372 RESID 56 (W): N 130.540 130.540 129.572 0.968 RESID 56 (W): CA 54.800 54.800 57.459 -2.659 RESID 56 (W): H 9.075 9.075 8.774 0.301 RESID 58 (F): HA 4.540 4.540 4.977 -0.437 RESID 58 (F): C 177.070 177.070 176.615 0.455 RESID 58 (F): CA 55.460 55.460 57.264 -1.804 RESID 58 (F): CB 41.200 41.200 39.355 1.845 RESID 59 (G): N 109.796 109.796 109.120 0.676 RESID 59 (G): CA 45.763 45.763 44.846 0.917 RESID 59 (G): H 8.392 8.392 7.543 0.849 RESID 60 (E): C 175.660 175.660 175.994 -0.334 RESID 61 (I): N 122.380 122.380 121.155 1.225 RESID 61 (I): HA 4.440 4.440 3.589 0.851 RESID 61 (I): CA 62.100 62.100 62.390 -0.290 RESID 61 (I): CB 38.750 38.750 37.663 1.087 RESID 61 (I): H 8.436 8.436 8.359 0.077 RESID 62 (Q): CB 30.570 30.570 29.606 0.964 RESID 63 (E): HA 4.030 4.030 3.997 0.033 RESID 63 (E): C 177.134 177.134 178.001 -0.867 RESID 63 (E): CA 60.520 60.520 59.645 0.875 RESID 63 (E): CB 29.650 29.650 29.768 -0.118 RESID 64 (D): N 119.630 119.630 118.126 1.504 RESID 64 (D): HA 4.592 4.592 4.515 0.077 RESID 64 (D): C 178.680 178.680 177.328 1.352 RESID 64 (D): CA 57.823 57.823 57.120 0.703 RESID 64 (D): CB 41.100 41.100 40.862 0.238 RESID 65 (W): N 120.535 120.535 121.199 -0.664 RESID 65 (W): HA 4.325 4.325 4.583 -0.258 RESID 65 (W): C 178.684 178.684 177.476 1.208 RESID 65 (W): CA 60.500 60.500 59.980 0.520 RESID 65 (W): CB 30.100 30.100 31.476 -1.376 RESID 65 (W): H 7.416 7.416 7.846 -0.430 RESID 66 (E): N 120.760 120.760 120.920 -0.160 RESID 66 (E): HA 3.820 3.820 4.295 -0.475 RESID 66 (E): C 178.860 178.860 178.880 -0.020 RESID 66 (E): CA 60.100 60.100 59.876 0.224 RESID 66 (E): CB 29.010 29.010 29.599 -0.588 RESID 67 (A): N 118.972 118.972 122.067 -3.095 RESID 67 (A): HA 4.247 4.247 4.230 0.017 RESID 67 (A): C 179.610 179.610 179.000 0.610 RESID 67 (A): CA 54.600 54.600 54.895 -0.295 RESID 67 (A): CB 18.788 18.788 18.854 -0.066 RESID 67 (A): H 7.690 7.690 8.578 -0.888 RESID 68 (V): N 107.530 107.530 111.415 -3.885 RESID 68 (V): HA 4.710 4.710 4.342 0.368 RESID 68 (V): C 176.800 176.800 177.200 -0.400 RESID 68 (V): CA 60.060 60.060 62.149 -2.089 RESID 68 (V): CB 32.600 32.600 32.259 0.341 RESID 68 (V): H 7.240 7.240 7.523 -0.283 RESID 69 (W): N 126.960 126.960 125.878 1.082 RESID 69 (W): HA 4.182 4.182 4.084 0.098 RESID 69 (W): C 178.640 178.640 176.715 1.925 RESID 69 (W): CA 61.300 61.300 62.469 -1.169 RESID 69 (W): CB 31.570 31.570 29.197 2.373 RESID 69 (W): H 7.810 7.810 8.282 -0.472 RESID 70 (D): N 114.644 114.644 116.483 -1.839 RESID 70 (D): HA 4.519 4.519 4.145 0.374 RESID 70 (D): C 178.685 178.685 178.091 0.594 RESID 70 (D): CA 56.000 56.000 56.314 -0.314 RESID 70 (D): CB 39.810 39.810 41.005 -1.195 RESID 71 (Q): N 120.100 120.100 117.563 2.537 RESID 71 (Q): HA 4.190 4.190 4.251 -0.061 RESID 71 (Q): C 178.870 178.870 177.920 0.950 RESID 71 (Q): CA 57.617 57.617 56.900 0.717 RESID 71 (Q): CB 28.820 28.820 29.452 -0.632 RESID 71 (Q): H 7.980 7.980 7.938 0.042 RESID 72 (L): N 117.535 117.535 118.315 -0.780 RESID 72 (L): HA 3.797 3.797 3.980 -0.183 RESID 72 (L): C 178.308 178.308 177.596 0.712 RESID 72 (L): CA 57.340 57.340 56.548 0.792 RESID 72 (L): CB 41.700 41.700 41.582 0.118 RESID 72 (L): H 7.435 7.435 7.432 0.003 RESID 73 (D): N 115.534 115.534 116.751 -1.217 RESID 73 (D): HA 4.150 4.150 4.460 -0.310 RESID 73 (D): C 177.553 177.553 177.144 0.409 RESID 73 (D): CA 57.350 57.350 55.699 1.651 RESID 73 (D): CB 40.040 40.040 41.632 -1.592 RESID 74 (D): N 117.300 117.300 120.544 -3.244 RESID 74 (D): HA 4.706 4.706 4.446 0.260 RESID 74 (D): C 176.424 176.424 177.189 -0.765 RESID 74 (D): CA 54.170 54.170 55.337 -1.167 RESID 74 (D): CB 41.820 41.820 41.276 0.543 RESID 75 (L): N 118.500 118.500 120.579 -2.079 RESID 75 (L): HA 4.295 4.295 4.135 0.160 RESID 75 (L): C 176.800 176.800 176.241 0.559 RESID 75 (L): CA 54.400 54.400 55.118 -0.718 RESID 75 (L): CB 43.280 43.280 41.829 1.451 RESID 75 (L): H 6.966 6.966 7.769 -0.803 RESID 76 (N): N 123.040 123.040 121.420 1.620 RESID 76 (N): HA 4.862 4.862 4.633 0.229 RESID 76 (N): C 174.927 174.927 174.028 0.899 RESID 76 (N): CA 51.881 51.881 53.283 -1.402 RESID 76 (N): CB 37.510 37.510 38.269 -0.759 RESID 76 (N): H 9.882 9.882 8.925 0.957 RESID 77 (L): N 123.614 123.614 119.428 4.186 RESID 77 (L): HA 4.370 4.370 4.792 -0.422 RESID 77 (L): C 175.110 175.110 174.233 0.877 RESID 77 (L): CA 52.200 52.200 54.096 -1.895 RESID 77 (L): CB 42.786 42.786 44.579 -1.793 RESID 77 (L): H 8.700 8.700 7.458 1.242 RESID 78 (E): N 120.822 120.822 124.179 -3.357 RESID 78 (E): HA 3.900 3.900 4.666 -0.766 RESID 78 (E): C 178.670 178.670 176.533 2.137 RESID 78 (E): CA 58.700 58.700 55.328 3.372 RESID 78 (E): CB 29.467 29.467 32.595 -3.128 RESID 79 (G): N 113.160 113.160 112.960 0.200 RESID 79 (G): C 174.523 174.523 173.381 1.142 RESID 79 (G): CA 45.420 45.420 45.836 -0.416 RESID 79 (G): H 8.450 8.450 8.348 0.102 RESID 80 (K): N 120.283 120.283 119.122 1.161 RESID 80 (K): HA 4.358 4.358 4.252 0.106 RESID 80 (K): C 175.304 175.304 175.505 -0.201 RESID 80 (K): CA 56.890 56.890 55.664 1.226 RESID 80 (K): CB 33.120 33.120 33.463 -0.343 RESID 81 (I): N 122.288 122.288 120.406 1.882 RESID 81 (I): HA 4.806 4.806 4.412 0.394 RESID 81 (I): C 174.750 174.750 175.380 -0.630 RESID 81 (I): CA 59.820 59.820 61.530 -1.710 RESID 81 (I): CB 38.850 38.850 38.080 0.770 RESID 81 (I): H 7.405 7.405 7.865 -0.460 RESID 82 (V): N 127.793 127.793 126.167 1.626 RESID 82 (V): HA 5.280 5.280 5.113 0.167 RESID 82 (V): C 172.680 172.680 174.358 -1.678 RESID 82 (V): CA 60.100 60.100 60.099 0.001 RESID 82 (V): CB 35.280 35.280 35.602 -0.322 RESID 82 (V): H 8.800 8.800 9.017 -0.217 RESID 83 (A): N 130.911 130.911 129.416 1.495 RESID 83 (A): HA 5.389 5.389 5.747 -0.358 RESID 83 (A): C 175.870 175.870 176.204 -0.334 RESID 83 (A): CA 50.000 50.000 49.355 0.645 RESID 83 (A): CB 23.722 23.722 22.598 1.124 RESID 83 (A): H 9.252 9.252 8.862 0.390 RESID 84 (L): N 124.269 124.269 121.532 2.737 RESID 84 (L): HA 5.508 5.508 5.506 0.002 RESID 84 (L): C 175.490 175.490 175.416 0.074 RESID 84 (L): CA 53.670 53.670 53.916 -0.246 RESID 84 (L): CB 45.000 45.000 46.176 -1.176 RESID 84 (L): H 10.378 10.378 8.735 1.643 RESID 85 (Y): N 115.826 115.826 119.263 -3.437 RESID 85 (Y): HA 4.950 4.950 5.188 -0.238 RESID 85 (Y): C 172.661 172.661 173.241 -0.580 RESID 85 (Y): CA 55.853 55.853 55.346 0.507 RESID 85 (Y): CB 43.200 43.200 40.981 2.219 RESID 85 (Y): H 9.200 9.200 8.686 0.514 RESID 86 (G): N 106.802 106.802 105.539 1.263 RESID 86 (G): C 170.348 170.348 171.345 -0.997 RESID 86 (G): CA 44.687 44.687 44.600 0.087 RESID 86 (G): H 8.752 8.752 8.153 0.599 RESID 87 (L): N 120.860 120.860 118.865 1.995 RESID 87 (L): HA 5.476 5.476 5.266 0.210 RESID 87 (L): C 177.720 177.720 174.842 2.878 RESID 87 (L): CA 52.630 52.630 52.095 0.535 RESID 87 (L): CB 45.900 45.900 45.035 0.865 RESID 87 (L): H 6.320 6.320 7.985 -1.665 RESID 88 (G): N 109.910 109.910 106.191 3.719 RESID 88 (G): C 171.386 171.386 171.750 -0.364 RESID 88 (G): CA 45.710 45.710 45.314 0.396 RESID 88 (G): H 8.320 8.320 7.791 0.529 RESID 89 (D): N 121.580 121.580 117.663 3.917 RESID 89 (D): HA 5.190 5.190 5.310 -0.120 RESID 89 (D): C 176.608 176.608 175.042 1.566 RESID 89 (D): CA 52.200 52.200 51.993 0.207 RESID 89 (D): CB 41.900 41.900 44.418 -2.518 RESID 90 (Q): N 123.900 123.900 118.644 5.256 RESID 90 (Q): HA 3.645 3.645 4.332 -0.687 RESID 90 (Q): C 173.523 173.523 175.850 -2.327 RESID 90 (Q): CA 58.706 58.706 56.242 2.464 RESID 90 (Q): CB 28.800 28.800 30.222 -1.422 RESID 90 (Q): H 8.726 8.726 8.450 0.276 RESID 91 (L): N 117.080 117.080 121.115 -4.035 RESID 91 (L): HA 4.470 4.470 4.300 0.170 RESID 91 (L): C 179.840 179.840 177.992 1.848 RESID 91 (L): CA 55.800 55.800 55.668 0.132 RESID 91 (L): CB 41.640 41.640 41.873 -0.233 RESID 91 (L): H 7.092 7.092 8.705 -1.613 RESID 92 (G): N 110.460 110.460 107.985 2.475 RESID 92 (G): C 174.824 174.824 174.106 0.718 RESID 92 (G): CA 46.390 46.390 47.028 -0.638 RESID 92 (G): H 9.243 9.243 8.862 0.381 RESID 93 (Y): N 118.140 118.140 119.234 -1.094 RESID 93 (Y): HA 5.173 5.173 4.310 0.863 RESID 93 (Y): C 177.805 177.805 176.275 1.530 RESID 93 (Y): CA 57.430 57.430 59.178 -1.748 RESID 93 (Y): CB 39.300 39.300 40.247 -0.947 RESID 93 (Y): H 7.252 7.252 8.610 -1.358 RESID 94 (G): N 112.455 112.455 107.938 4.517 RESID 94 (G): C 177.740 177.740 175.556 2.184 RESID 94 (G): CA 49.880 49.880 46.765 3.115 RESID 94 (G): H 8.154 8.154 8.972 -0.818 RESID 95 (E): N 123.040 123.040 122.041 0.999 RESID 95 (E): HA 4.000 4.000 4.416 -0.416 RESID 95 (E): C 175.145 175.145 176.985 -1.840 RESID 95 (E): CA 57.950 57.950 57.704 0.246 RESID 95 (E): CB 27.400 27.400 29.326 -1.926 RESID 96 (W): N 118.000 118.000 117.209 0.791 RESID 96 (W): HA 5.213 5.213 5.198 0.015 RESID 96 (W): C 176.616 176.616 176.485 0.131 RESID 96 (W): CA 57.120 57.120 54.943 2.177 RESID 96 (W): CB 29.970 29.970 29.550 0.420 RESID 96 (W): H 7.785 7.785 8.188 -0.403 RESID 97 (F): N 123.268 123.268 118.806 4.462 RESID 97 (F): HA 4.660 4.660 4.934 -0.274 RESID 97 (F): CA 58.742 58.742 55.438 3.304 RESID 97 (F): CB 40.835 40.835 40.021 0.814 RESID 97 (F): H 7.054 7.054 8.234 -1.180 RESID 98 (L): HA 3.440 3.440 3.473 -0.033 RESID 98 (L): C 176.613 176.613 177.696 -1.083 RESID 98 (L): CA 56.000 56.000 55.156 0.844 RESID 98 (L): CB 38.600 38.600 39.114 -0.514 RESID 98 (L): H 8.584 8.584 8.621 -0.037 RESID 99 (D): N 123.268 123.268 120.048 3.220 RESID 99 (D): HA 3.965 3.965 4.217 -0.252 RESID 99 (D): C 178.876 178.876 176.855 2.021 RESID 99 (D): CA 59.260 59.260 57.474 1.786 RESID 99 (D): CB 40.350 40.350 41.036 -0.686 RESID 100 (A): N 119.124 119.124 121.385 -2.261 RESID 100 (A): HA 3.822 3.822 3.939 -0.117 RESID 100 (A): C 178.490 178.490 179.266 -0.776 RESID 100 (A): CA 55.100 55.100 54.686 0.414 RESID 100 (A): CB 19.700 19.700 17.948 1.752 RESID 100 (A): H 8.400 8.400 7.531 0.869 RESID 101 (L): N 118.687 118.687 119.667 -0.980 RESID 101 (L): HA 3.674 3.674 3.859 -0.185 RESID 101 (L): C 179.050 179.050 178.706 0.344 RESID 101 (L): CA 57.800 57.800 56.781 1.019 RESID 101 (L): CB 42.650 42.650 41.550 1.100 RESID 101 (L): H 6.518 6.518 7.082 -0.564 RESID 102 (G): N 104.410 104.410 106.429 -2.019 RESID 102 (G): C 176.056 176.056 175.901 0.155 RESID 102 (G): CA 47.750 47.750 47.027 0.723 RESID 102 (G): H 7.712 7.712 7.954 -0.242 RESID 103 (M): N 120.550 120.550 121.575 -1.025 RESID 103 (M): HA 4.256 4.256 4.292 -0.036 RESID 103 (M): C 179.650 179.650 178.424 1.226 RESID 103 (M): CA 59.450 59.450 59.502 -0.051 RESID 103 (M): CB 32.300 32.300 32.580 -0.280 RESID 103 (M): H 8.485 8.485 8.122 0.363 RESID 104 (L): N 123.480 123.480 119.924 3.556 RESID 104 (L): HA 4.061 4.061 4.309 -0.248 RESID 104 (L): C 177.750 177.750 178.418 -0.668 RESID 104 (L): CA 58.100 58.100 57.521 0.579 RESID 104 (L): CB 41.450 41.450 41.241 0.209 RESID 104 (L): H 8.392 8.392 7.810 0.582 RESID 105 (H): N 119.570 119.570 120.393 -0.823 RESID 105 (H): HA 3.852 3.852 4.242 -0.390 RESID 105 (H): C 177.550 177.550 177.345 0.205 RESID 105 (H): CA 61.000 61.000 60.922 0.078 RESID 105 (H): CB 28.820 28.820 30.083 -1.263 RESID 105 (H): H 8.247 8.247 7.812 0.435 RESID 106 (D): N 119.780 119.780 120.156 -0.376 RESID 106 (D): HA 4.333 4.333 4.415 -0.082 RESID 106 (D): C 179.410 179.410 178.192 1.218 RESID 106 (D): CA 57.800 57.800 57.483 0.317 RESID 106 (D): CB 40.600 40.600 41.051 -0.451 RESID 107 (K): N 121.660 121.660 120.000 1.660 RESID 107 (K): HA 4.100 4.100 4.046 0.054 RESID 107 (K): C 178.316 178.316 179.003 -0.687 RESID 107 (K): CA 58.750 58.750 59.335 -0.585 RESID 107 (K): CB 31.850 31.850 32.673 -0.823 RESID 108 (L): N 116.050 116.050 118.052 -2.002 RESID 108 (L): HA 4.010 4.010 4.247 -0.237 RESID 108 (L): C 179.050 179.050 178.617 0.433 RESID 108 (L): CA 56.240 56.240 56.771 -0.531 RESID 108 (L): CB 41.800 41.800 42.012 -0.212 RESID 108 (L): H 8.072 8.072 8.259 -0.187 RESID 109 (S): N 116.280 116.280 114.753 1.527 RESID 109 (S): HA 4.300 4.300 4.346 -0.046 RESID 109 (S): C 175.848 175.848 175.948 -0.100 RESID 109 (S): CA 62.410 62.410 62.057 0.353 RESID 109 (S): CB 62.850 62.850 63.081 -0.231 RESID 109 (S): H 8.366 8.366 8.572 -0.206 RESID 110 (T): N 110.416 110.416 111.943 -1.527 RESID 110 (T): HA 4.614 4.614 4.310 0.304 RESID 110 (T): C 175.675 175.675 175.852 -0.177 RESID 110 (T): CA 62.030 62.030 64.372 -2.342 RESID 110 (T): CB 68.810 68.810 68.937 -0.127 RESID 110 (T): H 7.185 7.185 7.562 -0.377 RESID 111 (K): N 120.090 120.090 120.288 -0.198 RESID 111 (K): HA 4.513 4.513 4.288 0.225 RESID 111 (K): C 176.814 176.814 177.269 -0.455 RESID 111 (K): CA 55.730 55.730 56.358 -0.628 RESID 111 (K): CB 30.930 30.930 32.532 -1.602 RESID 112 (G): N 107.540 107.540 107.906 -0.366 RESID 112 (G): C 176.223 176.223 173.853 2.370 RESID 112 (G): CA 46.926 46.926 45.259 1.667 RESID 112 (G): H 8.315 8.315 7.733 0.582 RESID 113 (V): N 113.536 113.536 114.479 -0.943 RESID 113 (V): HA 4.494 4.494 3.863 0.631 RESID 113 (V): C 174.560 174.560 174.356 0.204 RESID 113 (V): CA 59.550 59.550 61.669 -2.119 RESID 113 (V): CB 32.800 32.800 31.940 0.860 RESID 113 (V): H 6.835 6.835 7.104 -0.269 RESID 114 (K): N 122.920 122.920 121.852 1.068 RESID 114 (K): HA 4.494 4.494 4.403 0.091 RESID 114 (K): C 174.925 174.925 174.676 0.249 RESID 114 (K): CA 54.280 54.280 54.290 -0.010 RESID 114 (K): CB 33.630 33.630 34.112 -0.482 RESID 115 (F): N 123.140 123.140 123.671 -0.531 RESID 115 (F): HA 5.700 5.700 5.493 0.207 RESID 115 (F): C 177.580 177.580 176.416 1.164 RESID 115 (F): CA 58.677 58.677 57.114 1.563 RESID 115 (F): CB 41.120 41.120 40.557 0.563 RESID 115 (F): H 8.506 8.506 8.540 -0.034 RESID 116 (V): N 115.737 115.737 116.332 -0.595 RESID 116 (V): HA 4.478 4.478 4.390 0.088 RESID 116 (V): C 175.300 175.300 175.801 -0.501 RESID 116 (V): CA 58.877 58.877 60.022 -1.145 RESID 116 (V): CB 34.120 34.120 34.515 -0.395 RESID 116 (V): H 8.860 8.860 8.958 -0.098 RESID 117 (G): N 108.137 108.137 110.527 -2.390 RESID 117 (G): C 176.110 176.110 175.024 1.086 RESID 117 (G): CA 47.500 47.500 45.758 1.742 RESID 117 (G): H 9.838 9.838 9.446 0.392 RESID 118 (Y): N 120.380 120.380 119.975 0.405 RESID 118 (Y): HA 4.970 4.970 4.718 0.252 RESID 118 (Y): C 177.630 177.630 175.725 1.905 RESID 118 (Y): CA 55.800 55.800 57.646 -1.846 RESID 118 (Y): CB 35.970 35.970 38.983 -3.014 RESID 118 (Y): H 8.652 8.652 8.088 0.564 RESID 119 (W): N 126.040 126.040 122.333 3.707 RESID 119 (W): HA 6.021 6.021 5.161 0.860 RESID 119 (W): C 173.000 173.000 173.767 -0.767 RESID 119 (W): CA 53.820 53.820 53.935 -0.115 RESID 119 (W): CB 36.050 36.050 33.461 2.589 RESID 119 (W): H 8.070 8.070 8.326 -0.256 RESID 120 (P): HA 4.784 4.784 4.515 0.269 RESID 120 (P): C 176.870 176.870 176.304 0.566 RESID 120 (P): CA 63.780 63.780 63.014 0.766 RESID 120 (P): CB 31.990 31.990 32.053 -0.063 RESID 121 (T): N 109.310 109.310 112.027 -2.717 RESID 121 (T): HA 4.073 4.073 4.328 -0.255 RESID 121 (T): C 176.324 176.324 175.282 1.042 RESID 121 (T): CA 61.250 61.250 61.966 -0.716 RESID 121 (T): CB 69.730 69.730 68.879 0.851 RESID 121 (T): H 7.370 7.370 8.430 -1.060 RESID 122 (E): N 123.937 123.937 122.016 1.921 RESID 122 (E): HA 4.224 4.224 4.183 0.041 RESID 122 (E): C 177.737 177.737 177.296 0.441 RESID 122 (E): CA 58.200 58.200 57.741 0.459 RESID 122 (E): CB 29.800 29.800 29.683 0.117 RESID 123 (G): N 114.563 114.563 112.085 2.478 RESID 123 (G): C 173.783 173.783 174.227 -0.444 RESID 123 (G): CA 45.380 45.380 44.985 0.395 RESID 123 (G): H 9.144 9.144 8.709 0.435 RESID 124 (Y): N 118.800 118.800 121.373 -2.573 RESID 124 (Y): HA 5.218 5.218 4.431 0.787 RESID 124 (Y): C 175.673 175.673 174.168 1.505 RESID 124 (Y): CA 56.950 56.950 57.487 -0.537 RESID 124 (Y): CB 41.100 41.100 40.184 0.916 RESID 124 (Y): H 7.895 7.895 7.903 -0.008 RESID 125 (E): N 124.790 124.790 121.344 3.446 RESID 125 (E): HA 4.685 4.685 4.504 0.181 RESID 125 (E): C 172.877 172.877 174.503 -1.626 RESID 125 (E): CA 55.700 55.700 54.809 0.891 RESID 125 (E): CB 31.340 31.340 31.511 -0.171 RESID 126 (F): N 118.670 118.670 119.643 -0.973 RESID 126 (F): HA 4.841 4.841 4.863 -0.022 RESID 126 (F): C 173.800 173.800 175.611 -1.811 RESID 126 (F): CA 56.950 56.950 57.660 -0.710 RESID 126 (F): CB 40.300 40.300 43.073 -2.773 RESID 126 (F): H 7.645 7.645 8.308 -0.663 RESID 127 (T): N 107.038 107.038 115.768 -8.730 RESID 127 (T): HA 4.370 4.370 4.576 -0.206 RESID 127 (T): C 175.100 175.100 174.813 0.287 RESID 127 (T): CA 61.080 61.080 62.298 -1.218 RESID 127 (T): CB 70.500 70.500 70.145 0.355 RESID 127 (T): H 7.306 7.306 8.752 -1.446 RESID 128 (S): N 118.150 118.150 120.215 -2.065 RESID 128 (S): HA 4.650 4.650 4.967 -0.317 RESID 128 (S): C 175.760 175.760 173.731 2.029 RESID 128 (S): CA 55.813 55.813 57.738 -1.925 RESID 128 (S): CB 65.300 65.300 64.778 0.522 RESID 128 (S): H 7.354 7.354 8.208 -0.854 RESID 129 (P): HA 4.764 4.764 4.463 0.301 RESID 129 (P): C 178.860 178.860 177.934 0.926 RESID 129 (P): CA 62.728 62.728 63.888 -1.160 RESID 129 (P): CB 32.400 32.400 32.531 -0.131 RESID 130 (K): N 122.158 122.158 119.521 2.637 RESID 130 (K): HA 4.210 4.210 3.997 0.213 RESID 130 (K): C 176.890 176.890 175.612 1.278 RESID 130 (K): CA 61.375 61.375 60.918 0.457 RESID 130 (K): CB 30.350 30.350 30.912 -0.562 RESID 131 (P): HA 4.533 4.533 4.225 0.308 RESID 131 (P): C 173.810 173.810 175.920 -2.110 RESID 131 (P): CA 64.510 64.510 64.038 0.472 RESID 131 (P): CB 31.745 31.745 31.725 0.020 RESID 132 (V): N 114.480 114.480 112.448 2.032 RESID 132 (V): HA 5.158 5.158 4.881 0.277 RESID 132 (V): C 175.137 175.137 173.910 1.227 RESID 132 (V): CA 59.800 59.800 58.889 0.911 RESID 132 (V): CB 34.780 34.780 35.159 -0.379 RESID 132 (V): H 6.716 6.716 7.443 -0.727 RESID 133 (I): N 120.670 120.670 110.892 9.778 RESID 133 (I): HA 4.392 4.392 4.568 -0.176 RESID 133 (I): C 175.485 175.485 174.964 0.521 RESID 133 (I): CA 60.000 60.000 59.475 0.525 RESID 133 (I): CB 42.020 42.020 41.175 0.845 RESID 133 (I): H 8.740 8.740 8.480 0.260 RESID 134 (A): N 122.454 122.454 121.771 0.683 RESID 134 (A): HA 3.953 3.953 4.034 -0.081 RESID 134 (A): C 178.387 178.387 176.664 1.723 RESID 134 (A): CA 53.050 53.050 53.387 -0.337 RESID 134 (A): CB 16.982 16.982 17.149 -0.167 RESID 134 (A): H 8.490 8.490 8.768 -0.278 RESID 135 (D): N 117.310 117.310 116.365 0.945 RESID 135 (D): HA 4.244 4.244 4.343 -0.099 RESID 135 (D): C 176.390 176.390 176.320 0.070 RESID 135 (D): CA 55.120 55.120 55.089 0.031 RESID 135 (D): CB 39.865 39.865 39.808 0.057 RESID 136 (G): N 104.336 104.336 103.916 0.420 RESID 136 (G): C 174.940 174.940 175.217 -0.277 RESID 136 (G): CA 45.150 45.150 45.191 -0.042 RESID 136 (G): H 7.592 7.592 7.838 -0.246 RESID 137 (Q): N 118.675 118.675 118.544 0.131 RESID 137 (Q): HA 4.062 4.062 4.475 -0.413 RESID 137 (Q): C 176.420 176.420 175.212 1.208 RESID 137 (Q): CA 57.760 57.760 56.103 1.657 RESID 137 (Q): CB 30.400 30.400 30.358 0.042 RESID 137 (Q): H 7.843 7.843 7.902 -0.059 RESID 138 (L): N 118.160 118.160 119.468 -1.308 RESID 138 (L): HA 4.961 4.961 4.567 0.394 RESID 138 (L): C 175.700 175.700 174.224 1.476 RESID 138 (L): CA 53.705 53.705 54.515 -0.810 RESID 138 (L): CB 46.480 46.480 46.274 0.206 RESID 138 (L): H 7.356 7.356 7.351 0.005 RESID 139 (F): N 119.060 119.060 121.793 -2.733 RESID 139 (F): HA 5.344 5.344 4.793 0.551 RESID 139 (F): C 178.850 178.850 177.363 1.487 RESID 139 (F): CA 56.670 56.670 57.730 -1.060 RESID 139 (F): CB 43.652 43.652 40.050 3.602 RESID 139 (F): H 10.026 10.026 9.218 0.808 RESID 140 (V): N 109.905 109.905 118.162 -8.257 RESID 140 (V): HA 3.500 3.500 2.975 0.525 RESID 140 (V): C 172.860 172.860 174.644 -1.784 RESID 140 (V): CA 61.812 61.812 61.645 0.167 RESID 140 (V): CB 30.250 30.250 30.053 0.197 RESID 140 (V): H 7.550 7.550 8.295 -0.745 RESID 141 (G): N 106.600 106.600 106.767 -0.167 RESID 141 (G): C 171.350 171.350 172.668 -1.318 RESID 141 (G): CA 45.460 45.460 44.257 1.203 RESID 141 (G): H 7.052 7.052 7.231 -0.179 RESID 142 (L): N 117.820 117.820 119.890 -2.070 RESID 142 (L): HA 4.962 4.962 3.722 1.240 RESID 142 (L): CA 55.600 55.600 54.308 1.292 RESID 142 (L): CB 37.930 37.930 42.204 -4.274 RESID 142 (L): H 7.643 7.643 8.188 -0.545 RESID 143 (A): HA 4.220 4.220 4.224 -0.004 RESID 143 (A): C 175.505 175.505 175.949 -0.444 RESID 143 (A): CA 49.600 49.600 49.827 -0.227 RESID 143 (A): CB 23.330 23.330 18.413 4.917 RESID 144 (L): N 124.960 124.960 124.271 0.689 RESID 144 (L): HA 4.780 4.780 4.426 0.354 RESID 144 (L): C 174.700 174.700 175.624 -0.924 RESID 144 (L): CA 52.790 52.790 53.594 -0.804 RESID 144 (L): CB 45.300 45.300 43.957 1.343 RESID 144 (L): H 8.583 8.583 8.416 0.167 RESID 145 (D): N 119.100 119.100 119.178 -0.078 RESID 145 (D): HA 5.422 5.422 5.109 0.313 RESID 145 (D): C 176.180 176.180 174.749 1.431 RESID 145 (D): CA 53.600 53.600 53.317 0.283 RESID 145 (D): CB 43.180 43.180 44.489 -1.309 RESID 147 (T): HA 4.093 4.093 4.526 -0.433 RESID 147 (T): C 175.858 175.858 174.706 1.152 RESID 147 (T): CA 66.400 66.400 64.430 1.970 RESID 147 (T): CB 69.400 69.400 70.807 -1.407 RESID 147 (T): H 8.745 8.745 8.649 0.096 RESID 148 (N): N 115.408 115.408 118.460 -3.052 RESID 148 (N): HA 5.010 5.010 4.683 0.327 RESID 148 (N): C 175.750 175.750 175.041 0.709 RESID 148 (N): CA 53.400 53.400 54.558 -1.158 RESID 148 (N): CB 41.900 41.900 39.738 2.162 RESID 148 (N): H 8.975 8.975 8.992 -0.017 RESID 149 (Q): N 117.900 117.900 117.066 0.834 RESID 149 (Q): HA 4.936 4.936 4.502 0.434 RESID 149 (Q): C 178.280 178.280 174.456 3.824 RESID 149 (Q): CA 53.730 53.730 54.955 -1.225 RESID 149 (Q): CB 29.790 29.790 31.861 -2.071 RESID 149 (Q): H 7.430 7.430 7.497 -0.067 RESID 150 (Y): N 121.060 121.060 119.798 1.262 RESID 150 (Y): HA 4.671 4.671 4.523 0.148 RESID 150 (Y): C 178.680 178.680 177.339 1.341 RESID 150 (Y): CA 57.930 57.930 58.971 -1.041 RESID 150 (Y): CB 38.860 38.860 39.509 -0.649 RESID 150 (Y): H 8.115 8.115 8.591 -0.476 RESID 151 (D): N 121.175 121.175 120.908 0.267 RESID 151 (D): CA 57.000 57.000 56.838 0.162 RESID 151 (D): CB 42.000 42.000 40.721 1.279 RESID 152 (L): HA 4.590 4.590 4.145 0.445 RESID 152 (L): C 178.300 178.300 178.017 0.283 RESID 152 (L): CA 54.788 54.788 56.853 -2.065 RESID 152 (L): CB 42.200 42.200 41.644 0.556 RESID 153 (S): N 116.170 116.170 115.448 0.722 RESID 153 (S): HA 3.911 3.911 4.026 -0.115 RESID 153 (S): CA 63.400 63.400 61.767 1.633 RESID 153 (S): CB 63.200 63.200 62.604 0.596 RESID 153 (S): H 7.378 7.378 8.387 -1.009 RESID 154 (D): N 121.640 121.640 121.665 -0.025 RESID 154 (D): HA 4.240 4.240 4.364 -0.124 RESID 154 (D): CA 59.300 59.300 57.354 1.946 RESID 154 (D): CB 40.000 40.000 40.988 -0.988 RESID 155 (E): HA 4.170 4.170 3.966 0.204 RESID 155 (E): C 179.420 179.420 178.990 0.430 RESID 155 (E): CA 59.200 59.200 59.413 -0.213 RESID 155 (E): CB 29.480 29.480 29.686 -0.205 RESID 156 (R): N 121.230 121.230 118.943 2.287 RESID 156 (R): HA 4.276 4.276 4.235 0.041 RESID 156 (R): C 177.350 177.350 179.140 -1.790 RESID 156 (R): CA 59.950 59.950 59.541 0.409 RESID 156 (R): CB 31.100 31.100 30.202 0.898 RESID 157 (I): N 118.190 118.190 120.010 -1.820 RESID 157 (I): HA 3.430 3.430 3.596 -0.166 RESID 157 (I): C 178.480 178.480 177.919 0.561 RESID 157 (I): CA 66.560 66.560 65.627 0.932 RESID 157 (I): CB 38.480 38.480 37.737 0.743 RESID 157 (I): H 8.705 8.705 8.326 0.379 RESID 158 (Q): N 119.975 119.975 120.446 -0.471 RESID 158 (Q): HA 3.956 3.956 3.893 0.063 RESID 158 (Q): C 178.730 178.730 178.273 0.457 RESID 158 (Q): CA 60.700 60.700 59.245 1.455 RESID 158 (Q): CB 28.482 28.482 28.320 0.162 RESID 158 (Q): H 8.262 8.262 8.560 -0.298 RESID 159 (S): N 115.466 115.466 115.851 -0.385 RESID 159 (S): HA 4.446 4.446 4.296 0.150 RESID 159 (S): C 177.320 177.320 176.952 0.368 RESID 159 (S): CA 63.500 63.500 61.260 2.240 RESID 159 (S): CB 63.818 63.818 63.321 0.497 RESID 159 (S): H 8.440 8.440 8.411 0.029 RESID 160 (W): N 126.784 126.784 125.241 1.543 RESID 160 (W): HA 4.454 4.454 4.522 -0.068 RESID 160 (W): C 177.934 177.934 177.610 0.324 RESID 160 (W): CA 62.745 62.745 62.240 0.505 RESID 160 (W): CB 29.350 29.350 29.218 0.132 RESID 160 (W): H 9.243 9.243 8.293 0.950 RESID 161 (C): N 116.395 116.395 118.674 -2.279 RESID 161 (C): HA 3.886 3.886 3.595 0.291 RESID 161 (C): C 176.245 176.245 176.968 -0.723 RESID 161 (C): CA 65.300 65.300 64.766 0.534 RESID 161 (C): CB 27.723 27.723 27.051 0.672 RESID 161 (C): H 8.845 8.845 8.998 -0.153 RESID 162 (E): N 118.030 118.030 119.325 -1.295 RESID 162 (E): HA 3.920 3.920 3.858 0.062 RESID 162 (E): C 178.700 178.700 178.798 -0.098 RESID 162 (E): CA 59.800 59.800 59.506 0.294 RESID 162 (E): CB 29.500 29.500 29.240 0.260 RESID 163 (Q): N 120.650 120.650 119.708 0.942 RESID 163 (Q): HA 4.173 4.173 4.000 0.173 RESID 163 (Q): C 179.700 179.700 178.300 1.400 RESID 163 (Q): CA 59.688 59.688 59.240 0.448 RESID 163 (Q): CB 28.900 28.900 28.883 0.017 RESID 163 (Q): H 8.148 8.148 7.745 0.403 RESID 164 (I): N 114.836 114.836 117.406 -2.570 RESID 164 (I): HA 4.060 4.060 3.629 0.431 RESID 164 (I): C 178.676 178.676 177.658 1.018 RESID 164 (I): CA 66.160 66.160 64.469 1.691 RESID 164 (I): CB 37.630 37.630 37.307 0.323 RESID 164 (I): H 8.958 8.958 8.273 0.685 RESID 165 (L): N 123.700 123.700 119.657 4.043 RESID 165 (L): HA 4.100 4.100 4.024 0.076 RESID 165 (L): C 180.548 180.548 178.431 2.117 RESID 165 (L): CA 58.150 58.150 58.281 -0.130 RESID 165 (L): CB 41.130 41.130 41.434 -0.304 RESID 165 (L): H 7.830 7.830 7.974 -0.144 RESID 166 (N): N 120.160 120.160 118.447 1.713 RESID 166 (N): HA 4.570 4.570 4.380 0.190 RESID 166 (N): C 175.690 175.690 177.374 -1.684 RESID 166 (N): CA 55.946 55.946 57.008 -1.062 RESID 166 (N): CB 38.480 38.480 38.376 0.104 RESID 166 (N): H 7.706 7.706 7.745 -0.039 RESID 167 (E): N 121.286 121.286 121.106 0.180 RESID 167 (E): HA 4.104 4.104 4.378 -0.274 RESID 167 (E): C 180.520 180.520 179.387 1.133 RESID 167 (E): CA 59.920 59.920 59.038 0.882 RESID 167 (E): CB 30.925 30.925 29.779 1.146 RESID 168 (M): N 118.622 118.622 116.084 2.538 RESID 168 (M): HA 3.996 3.996 4.451 -0.455 RESID 168 (M): C 176.856 176.856 177.782 -0.926 RESID 168 (M): CA 59.500 59.500 58.570 0.930 RESID 168 (M): CB 33.700 33.700 32.878 0.822 RESID 168 (M): H 8.723 8.723 8.460 0.263 RESID 169 (A): N 121.760 121.760 123.677 -1.917 RESID 169 (A): HA 4.156 4.156 4.300 -0.144 RESID 169 (A): C 179.790 179.790 179.467 0.323 RESID 169 (A): CA 54.800 54.800 54.578 0.222 RESID 169 (A): CB 18.220 18.220 19.041 -0.821 RESID 169 (A): H 7.494 7.494 7.630 -0.136 RESID 170 (E): N 116.970 116.970 118.427 -1.457 RESID 170 (E): HA 4.091 4.091 4.048 0.043 RESID 170 (E): C 177.745 177.745 177.901 -0.156 RESID 170 (E): CA 58.000 58.000 58.804 -0.804 RESID 170 (E): CB 29.730 29.730 29.404 0.326 RESID 171 (H): N 118.150 118.150 118.405 -0.255 RESID 171 (H): HA 4.470 4.470 4.302 0.168 RESID 171 (H): C 175.848 175.848 176.399 -0.551 RESID 171 (H): CA 57.600 57.600 58.525 -0.925 RESID 171 (H): CB 30.800 30.800 29.789 1.011 RESID 171 (H): H 7.717 7.717 7.965 -0.248 RESID 172 (Y): N 119.483 119.483 118.145 1.338 RESID 172 (Y): HA 4.591 4.591 4.348 0.243 RESID 172 (Y): C 174.590 174.590 176.148 -1.558 RESID 172 (Y): CA 57.813 57.813 58.792 -0.979 RESID 172 (Y): CB 38.900 38.900 38.661 0.239 RESID 172 (Y): H 7.778 7.778 7.658 0.120 N HA C CA CB H RESID 3 (M): -0.824 0.439 -1.246 0.330 -0.867 -0.164 RESID 4 (G): 5.757 ----- -1.521 -0.377 ----- 0.030 RESID 5 (L): 6.153 0.988 0.968 -0.329 0.845 0.816 RESID 6 (F): 0.743 -0.142 0.807 0.473 -0.359 -0.110 RESID 7 (Y): 0.483 0.100 -2.099 -0.670 -0.133 0.051 RESID 8 (G): 0.988 ----- -0.399 -0.668 ----- -1.180 RESID 9 (S): 1.888 ----- 1.672 -0.149 ----- 1.195 RESID 17 (A): ----- -0.186 -0.882 -0.291 -0.174 0.560 RESID 18 (A): -0.007 -0.132 -0.510 -0.257 0.614 -0.689 RESID 19 (E): -2.030 -0.406 -0.810 -0.089 0.040 ----- RESID 20 (K): 0.271 0.286 -3.803 -2.312 0.504 ----- RESID 21 (I): ----- -0.158 -0.279 -0.055 0.189 -0.385 RESID 22 (R): -0.348 -0.334 -1.004 0.046 -0.969 ----- RESID 23 (D): -0.534 -0.097 -0.413 0.202 -0.489 ----- RESID 24 (I): 1.911 -0.079 0.430 -0.152 0.258 0.149 RESID 25 (I): 3.361 -0.223 0.166 2.731 -1.050 0.402 RESID 26 (G): 4.218 ----- 1.218 -0.060 ----- 0.212 RESID 27 (P): ----- -0.083 0.153 0.782 -0.129 ----- RESID 28 (E): -0.299 0.046 0.024 -0.147 -0.567 ----- RESID 29 (L): 7.950 -0.375 0.738 1.245 0.386 0.374 RESID 30 (V): -1.807 -0.399 -1.209 0.329 -0.822 0.027 RESID 31 (T): 3.920 -0.373 -0.073 0.350 -0.681 -0.702 RESID 32 (L): 2.378 0.139 -0.878 -0.282 0.768 0.057 RESID 33 (H): -3.920 -0.548 -1.957 0.522 1.577 -0.078 RESID 34 (N): 1.859 -0.374 2.278 -0.367 0.359 0.730 RESID 35 (L): 2.495 0.124 -0.648 0.346 1.270 0.204 RESID 36 (K): 2.176 -0.279 -0.520 1.122 0.261 ----- RESID 37 (D): -0.464 0.001 -0.636 0.139 1.153 ----- RESID 38 (D): 0.169 -0.010 -1.061 -1.467 -0.008 ----- RESID 39 (S): -2.723 -0.067 0.598 -1.907 1.396 -0.318 RESID 40 (P): ----- -0.442 -1.594 -0.968 -0.524 ----- RESID 41 (K): 2.008 -0.208 0.987 -0.876 0.991 ----- RESID 42 (L): -1.837 0.155 0.537 -0.074 0.940 0.055 RESID 43 (M): 2.094 -0.349 -0.035 1.587 0.788 0.172 RESID 44 (E): -6.859 -0.264 -0.605 0.507 0.334 ----- RESID 45 (Q): -1.958 0.242 -0.945 -1.199 -0.193 0.165 RESID 46 (Y): -0.236 0.309 -1.248 0.906 3.344 -0.205 RESID 47 (D): -0.054 0.030 -0.376 -0.852 0.899 ----- RESID 48 (V): 1.264 0.111 -0.014 -0.940 1.301 -0.344 RESID 49 (L): 0.903 0.490 -0.283 -1.703 0.047 0.667 RESID 50 (I): -3.482 1.224 0.973 -1.701 0.789 -0.085 RESID 51 (L): -1.218 1.860 -0.986 -0.335 -0.046 0.501 RESID 52 (G): -3.056 ----- 2.812 1.060 ----- 0.149 RESID 53 (I): 2.149 -0.148 2.031 -1.857 0.769 1.145 RESID 54 (P): ----- 0.325 -0.472 0.194 0.954 ----- RESID 55 (T): -0.039 -0.021 -0.006 1.940 0.632 -0.372 RESID 56 (W): 0.968 ----- ----- -2.659 ----- 0.301 RESID 58 (F): ----- -0.437 0.455 -1.804 1.845 ----- RESID 59 (G): 0.676 ----- ----- 0.917 ----- 0.849 RESID 60 (E): ----- ----- -0.334 ----- ----- ----- RESID 61 (I): 1.225 0.851 ----- -0.290 1.087 0.077 RESID 62 (Q): ----- ----- ----- ----- 0.964 ----- RESID 63 (E): ----- 0.033 -0.867 0.875 -0.118 ----- RESID 64 (D): 1.504 0.077 1.352 0.703 0.238 ----- RESID 65 (W): -0.664 -0.258 1.208 0.520 -1.376 -0.430 RESID 66 (E): -0.160 -0.475 -0.020 0.224 -0.588 ----- RESID 67 (A): -3.095 0.017 0.610 -0.295 -0.066 -0.888 RESID 68 (V): -3.885 0.368 -0.400 -2.089 0.341 -0.283 RESID 69 (W): 1.082 0.098 1.925 -1.169 2.373 -0.472 RESID 70 (D): -1.839 0.374 0.594 -0.314 -1.195 ----- RESID 71 (Q): 2.537 -0.061 0.950 0.717 -0.632 0.042 RESID 72 (L): -0.780 -0.183 0.712 0.792 0.118 0.003 RESID 73 (D): -1.217 -0.310 0.409 1.651 -1.592 ----- RESID 74 (D): -3.244 0.260 -0.765 -1.167 0.543 ----- RESID 75 (L): -2.079 0.160 0.559 -0.718 1.451 -0.803 RESID 76 (N): 1.620 0.229 0.899 -1.402 -0.759 0.957 RESID 77 (L): 4.186 -0.422 0.877 -1.895 -1.793 1.242 RESID 78 (E): -3.357 -0.766 2.137 3.372 -3.128 ----- RESID 79 (G): 0.200 ----- 1.142 -0.416 ----- 0.102 RESID 80 (K): 1.161 0.106 -0.201 1.226 -0.343 ----- RESID 81 (I): 1.882 0.394 -0.630 -1.710 0.770 -0.460 RESID 82 (V): 1.626 0.167 -1.678 0.001 -0.322 -0.217 RESID 83 (A): 1.495 -0.358 -0.334 0.645 1.124 0.390 RESID 84 (L): 2.737 0.002 0.074 -0.246 -1.176 1.643 RESID 85 (Y): -3.437 -0.238 -0.580 0.507 2.219 0.514 RESID 86 (G): 1.263 ----- -0.997 0.087 ----- 0.599 RESID 87 (L): 1.995 0.210 2.878 0.535 0.865 -1.665 RESID 88 (G): 3.719 ----- -0.364 0.396 ----- 0.529 RESID 89 (D): 3.917 -0.120 1.566 0.207 -2.518 ----- RESID 90 (Q): 5.256 -0.687 -2.327 2.464 -1.422 0.276 RESID 91 (L): -4.035 0.170 1.848 0.132 -0.233 -1.613 RESID 92 (G): 2.475 ----- 0.718 -0.638 ----- 0.381 RESID 93 (Y): -1.094 0.863 1.530 -1.748 -0.947 -1.358 RESID 94 (G): 4.517 ----- 2.184 3.115 ----- -0.818 RESID 95 (E): 0.999 -0.416 -1.840 0.246 -1.926 ----- RESID 96 (W): 0.791 0.015 0.131 2.177 0.420 -0.403 RESID 97 (F): 4.462 -0.274 ----- 3.304 0.814 -1.180 RESID 98 (L): ----- -0.033 -1.083 0.844 -0.514 -0.037 RESID 99 (D): 3.220 -0.252 2.021 1.786 -0.686 ----- RESID 100 (A): -2.261 -0.117 -0.776 0.414 1.752 0.869 RESID 101 (L): -0.980 -0.185 0.344 1.019 1.100 -0.564 RESID 102 (G): -2.019 ----- 0.155 0.723 ----- -0.242 RESID 103 (M): -1.025 -0.036 1.226 -0.051 -0.280 0.363 RESID 104 (L): 3.556 -0.248 -0.668 0.579 0.209 0.582 RESID 105 (H): -0.823 -0.390 0.205 0.078 -1.263 0.435 RESID 106 (D): -0.376 -0.082 1.218 0.317 -0.451 ----- RESID 107 (K): 1.660 0.054 -0.687 -0.585 -0.823 ----- RESID 108 (L): -2.002 -0.237 0.433 -0.531 -0.212 -0.187 RESID 109 (S): 1.527 -0.046 -0.100 0.353 -0.231 -0.206 RESID 110 (T): -1.527 0.304 -0.177 -2.342 -0.127 -0.377 RESID 111 (K): -0.198 0.225 -0.455 -0.628 -1.602 ----- RESID 112 (G): -0.366 ----- 2.370 1.667 ----- 0.582 RESID 113 (V): -0.943 0.631 0.204 -2.119 0.860 -0.269 RESID 114 (K): 1.068 0.091 0.249 -0.010 -0.482 ----- RESID 115 (F): -0.531 0.207 1.164 1.563 0.563 -0.034 RESID 116 (V): -0.595 0.088 -0.501 -1.145 -0.395 -0.098 RESID 117 (G): -2.390 ----- 1.086 1.742 ----- 0.392 RESID 118 (Y): 0.405 0.252 1.905 -1.846 -3.014 0.564 RESID 119 (W): 3.707 0.860 -0.767 -0.115 2.589 -0.256 RESID 120 (P): ----- 0.269 0.566 0.766 -0.063 ----- RESID 121 (T): -2.717 -0.255 1.042 -0.716 0.851 -1.060 RESID 122 (E): 1.921 0.041 0.441 0.459 0.117 ----- RESID 123 (G): 2.478 ----- -0.444 0.395 ----- 0.435 RESID 124 (Y): -2.573 0.787 1.505 -0.537 0.916 -0.008 RESID 125 (E): 3.446 0.181 -1.626 0.891 -0.171 ----- RESID 126 (F): -0.973 -0.022 -1.811 -0.710 -2.773 -0.663 RESID 127 (T): -8.730 -0.206 0.287 -1.218 0.355 -1.446 RESID 128 (S): -2.065 -0.317 2.029 -1.925 0.522 -0.854 RESID 129 (P): ----- 0.301 0.926 -1.160 -0.131 ----- RESID 130 (K): 2.637 0.213 1.278 0.457 -0.562 ----- RESID 131 (P): ----- 0.308 -2.110 0.472 0.020 ----- RESID 132 (V): 2.032 0.277 1.227 0.911 -0.379 -0.727 RESID 133 (I): 9.778 -0.176 0.521 0.525 0.845 0.260 RESID 134 (A): 0.683 -0.081 1.723 -0.337 -0.167 -0.278 RESID 135 (D): 0.945 -0.099 0.070 0.031 0.057 ----- RESID 136 (G): 0.420 ----- -0.277 -0.042 ----- -0.246 RESID 137 (Q): 0.131 -0.413 1.208 1.657 0.042 -0.059 RESID 138 (L): -1.308 0.394 1.476 -0.810 0.206 0.005 RESID 139 (F): -2.733 0.551 1.487 -1.060 3.602 0.808 RESID 140 (V): -8.257 0.525 -1.784 0.167 0.197 -0.745 RESID 141 (G): -0.167 ----- -1.318 1.203 ----- -0.179 RESID 142 (L): -2.070 1.240 ----- 1.292 -4.274 -0.545 RESID 143 (A): ----- -0.004 -0.444 -0.227 4.917 ----- RESID 144 (L): 0.689 0.354 -0.924 -0.804 1.343 0.167 RESID 145 (D): -0.078 0.313 1.431 0.283 -1.309 ----- RESID 147 (T): ----- -0.433 1.152 1.970 -1.407 0.096 RESID 148 (N): -3.052 0.327 0.709 -1.158 2.162 -0.017 RESID 149 (Q): 0.834 0.434 3.824 -1.225 -2.071 -0.067 RESID 150 (Y): 1.262 0.148 1.341 -1.041 -0.649 -0.476 RESID 151 (D): 0.267 ----- ----- 0.162 1.279 ----- RESID 152 (L): ----- 0.445 0.283 -2.065 0.556 ----- RESID 153 (S): 0.722 -0.115 ----- 1.633 0.596 -1.009 RESID 154 (D): -0.025 -0.124 ----- 1.946 -0.988 ----- RESID 155 (E): ----- 0.204 0.430 -0.213 -0.205 ----- RESID 156 (R): 2.287 0.041 -1.790 0.409 0.898 ----- RESID 157 (I): -1.820 -0.166 0.561 0.932 0.743 0.379 RESID 158 (Q): -0.471 0.063 0.457 1.455 0.162 -0.298 RESID 159 (S): -0.385 0.150 0.368 2.240 0.497 0.029 RESID 160 (W): 1.543 -0.068 0.324 0.505 0.132 0.950 RESID 161 (C): -2.279 0.291 -0.723 0.534 0.672 -0.153 RESID 162 (E): -1.295 0.062 -0.098 0.294 0.260 ----- RESID 163 (Q): 0.942 0.173 1.400 0.448 0.017 0.403 RESID 164 (I): -2.570 0.431 1.018 1.691 0.323 0.685 RESID 165 (L): 4.043 0.076 2.117 -0.130 -0.304 -0.144 RESID 166 (N): 1.713 0.190 -1.684 -1.062 0.104 -0.039 RESID 167 (E): 0.180 -0.274 1.133 0.882 1.146 ----- RESID 168 (M): 2.538 -0.455 -0.926 0.930 0.822 0.263 RESID 169 (A): -1.917 -0.144 0.323 0.222 -0.821 -0.136 RESID 170 (E): -1.457 0.043 -0.156 -0.804 0.326 ----- RESID 171 (H): -0.255 0.168 -0.551 -0.925 1.011 -0.248 RESID 172 (Y): 1.338 0.243 -1.558 -0.979 0.239 0.120 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 145 Average Difference: -0.266 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 173 Average Difference: -0.047 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.213 ppm Count: 153 Average Difference: -0.174 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 160 Average Difference: -0.063 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 143 Average Difference: -0.092 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 113 Average Difference: 0.024 +/- 0.600 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 121.921 1.045 RESID 2 (N): HA 5.175 5.175 5.213 -0.038 RESID 2 (N): C 175.200 175.200 173.818 1.382 RESID 2 (N): CA 52.920 52.920 52.839 0.081 RESID 2 (N): CB 40.000 40.000 41.583 -1.583 RESID 2 (N): H 9.392 9.392 8.383 1.009 RESID 3 (M): N 120.660 120.660 121.026 -0.366 RESID 3 (M): HA 5.565 5.565 5.084 0.481 RESID 3 (M): C 174.200 174.200 175.406 -1.206 RESID 3 (M): CA 54.550 54.550 54.263 0.287 RESID 3 (M): CB 34.100 34.100 34.937 -0.837 RESID 3 (M): H 8.745 8.745 8.862 -0.117 RESID 4 (G): N 115.792 115.792 110.278 5.514 RESID 4 (G): C 170.444 170.444 171.955 -1.511 RESID 4 (G): CA 42.887 42.887 43.377 -0.490 RESID 4 (G): H 8.989 8.989 8.975 0.014 RESID 5 (L): N 131.175 131.175 125.411 5.764 RESID 5 (L): HA 6.322 6.322 5.315 1.007 RESID 5 (L): C 175.700 175.700 174.688 1.012 RESID 5 (L): CA 53.320 53.320 53.569 -0.249 RESID 5 (L): CB 44.700 44.700 43.832 0.868 RESID 5 (L): H 8.917 8.917 8.143 0.774 RESID 6 (F): N 125.990 125.990 125.208 0.782 RESID 6 (F): HA 5.738 5.738 5.755 -0.017 RESID 6 (F): C 174.358 174.358 173.319 1.039 RESID 6 (F): CA 55.480 55.480 54.821 0.659 RESID 6 (F): CB 41.050 41.050 41.246 -0.196 RESID 6 (F): H 9.225 9.225 9.199 0.026 RESID 7 (Y): N 118.040 118.040 116.984 1.056 RESID 7 (Y): HA 5.929 5.929 5.188 0.741 RESID 7 (Y): C 171.690 171.690 173.440 -1.750 RESID 7 (Y): CA 55.460 55.460 56.405 -0.945 RESID 7 (Y): CB 40.800 40.800 40.756 0.044 RESID 7 (Y): H 8.235 8.235 7.936 0.299 RESID 8 (G): N 106.640 106.640 105.825 0.815 RESID 8 (G): C 171.682 171.682 172.487 -0.805 RESID 8 (G): CA 44.050 44.050 44.541 -0.491 RESID 8 (G): H 6.996 6.996 8.698 -1.702 RESID 9 (S): N 118.164 118.164 116.696 1.468 RESID 9 (S): C 174.560 174.560 173.663 0.897 RESID 9 (S): CA 57.140 57.140 57.495 -0.355 RESID 9 (S): H 9.680 9.680 8.694 0.986 RESID 17 (A): HA 3.630 3.630 3.939 -0.309 RESID 17 (A): C 177.740 177.740 179.275 -1.535 RESID 17 (A): CA 54.900 54.900 54.868 0.032 RESID 17 (A): CB 17.790 17.790 17.691 0.099 RESID 17 (A): H 8.055 8.055 7.671 0.384 RESID 18 (A): N 120.026 120.026 121.448 -1.422 RESID 18 (A): HA 3.713 3.713 3.991 -0.278 RESID 18 (A): C 179.040 179.040 179.388 -0.348 RESID 18 (A): CA 54.860 54.860 55.063 -0.203 RESID 18 (A): CB 18.200 18.200 18.384 -0.184 RESID 18 (A): H 7.015 7.015 7.788 -0.773 RESID 19 (E): N 116.656 116.656 118.043 -1.387 RESID 19 (E): HA 3.580 3.580 4.094 -0.514 RESID 19 (E): C 178.487 178.487 179.257 -0.770 RESID 19 (E): CA 59.670 59.670 59.053 0.617 RESID 19 (E): CB 29.400 29.400 29.010 0.390 RESID 20 (K): N 120.100 120.100 120.624 -0.524 RESID 20 (K): HA 4.346 4.346 4.027 0.319 RESID 20 (K): C 175.330 175.330 178.855 -3.525 RESID 20 (K): CA 57.100 57.100 59.121 -2.021 RESID 20 (K): CB 33.000 33.000 32.135 0.865 RESID 21 (I): HA 3.465 3.465 3.767 -0.302 RESID 21 (I): C 177.680 177.680 178.251 -0.571 RESID 21 (I): CA 65.640 65.640 65.598 0.042 RESID 21 (I): CB 38.030 38.030 37.941 0.089 RESID 21 (I): H 8.220 8.220 8.511 -0.291 RESID 22 (R): N 119.433 119.433 118.633 0.800 RESID 22 (R): HA 3.550 3.550 4.027 -0.477 RESID 22 (R): C 177.268 177.268 178.242 -0.974 RESID 22 (R): CA 59.760 59.760 58.813 0.947 RESID 22 (R): CB 28.900 28.900 28.989 -0.089 RESID 23 (D): N 118.945 118.945 119.916 -0.971 RESID 23 (D): HA 4.342 4.342 4.438 -0.096 RESID 23 (D): C 178.470 178.470 178.581 -0.111 RESID 23 (D): CA 57.450 57.450 57.136 0.314 RESID 23 (D): CB 40.370 40.370 40.894 -0.524 RESID 24 (I): N 121.200 121.200 119.217 1.983 RESID 24 (I): HA 3.734 3.734 3.816 -0.082 RESID 24 (I): C 178.297 178.297 177.909 0.388 RESID 24 (I): CA 64.500 64.500 64.526 -0.026 RESID 24 (I): CB 38.740 38.740 38.546 0.194 RESID 24 (I): H 8.160 8.160 7.984 0.176 RESID 25 (I): N 121.166 121.166 117.620 3.546 RESID 25 (I): HA 3.643 3.643 3.835 -0.192 RESID 25 (I): C 176.825 176.825 176.795 0.030 RESID 25 (I): CA 65.890 65.890 63.398 2.492 RESID 25 (I): CB 37.750 37.750 38.739 -0.989 RESID 25 (I): H 8.480 8.480 8.156 0.324 RESID 26 (G): N 109.050 109.050 104.780 4.270 RESID 26 (G): C 173.800 173.800 172.589 1.211 RESID 26 (G): CA 44.400 44.400 44.484 -0.084 RESID 26 (G): H 7.945 7.945 7.773 0.172 RESID 27 (P): HA 4.363 4.363 4.430 -0.067 RESID 27 (P): C 177.157 177.157 176.845 0.312 RESID 27 (P): CA 64.530 64.530 63.898 0.632 RESID 27 (P): CB 32.000 32.000 32.109 -0.109 RESID 28 (E): N 116.510 116.510 116.712 -0.202 RESID 28 (E): HA 4.260 4.260 4.223 0.037 RESID 28 (E): C 177.000 177.000 176.976 0.024 RESID 28 (E): CA 57.680 57.680 57.834 -0.154 RESID 28 (E): CB 28.620 28.620 29.209 -0.589 RESID 29 (L): N 120.334 120.334 113.043 7.291 RESID 29 (L): HA 4.650 4.650 5.030 -0.380 RESID 29 (L): C 175.676 175.676 174.917 0.759 RESID 29 (L): CA 55.924 55.924 54.736 1.188 RESID 29 (L): CB 44.880 44.880 44.333 0.547 RESID 29 (L): H 7.924 7.924 7.490 0.434 RESID 30 (V): N 118.900 118.900 120.439 -1.539 RESID 30 (V): HA 4.639 4.639 4.988 -0.349 RESID 30 (V): C 174.368 174.368 175.686 -1.318 RESID 30 (V): CA 61.110 61.110 60.745 0.366 RESID 30 (V): CB 34.500 34.500 35.477 -0.977 RESID 30 (V): H 7.486 7.486 7.413 0.073 RESID 31 (T): N 124.000 124.000 120.926 3.074 RESID 31 (T): HA 4.331 4.331 4.665 -0.334 RESID 31 (T): C 172.670 172.670 173.218 -0.548 RESID 31 (T): CA 61.784 61.784 60.910 0.874 RESID 31 (T): CB 70.483 70.483 71.258 -0.775 RESID 31 (T): H 7.947 7.947 8.889 -0.942 RESID 32 (L): N 127.408 127.408 126.382 1.026 RESID 32 (L): HA 4.637 4.637 4.565 0.072 RESID 32 (L): C 176.425 176.425 176.888 -0.463 RESID 32 (L): CA 54.760 54.760 55.034 -0.274 RESID 32 (L): CB 43.809 43.809 42.889 0.920 RESID 32 (L): H 8.614 8.614 8.737 -0.123 RESID 33 (H): N 120.230 120.230 125.187 -4.957 RESID 33 (H): HA 4.420 4.420 4.924 -0.504 RESID 33 (H): C 171.914 171.914 173.758 -1.844 RESID 33 (H): CA 55.300 55.300 54.599 0.701 RESID 33 (H): CB 32.050 32.050 30.121 1.929 RESID 33 (H): H 9.130 9.130 9.126 0.004 RESID 34 (N): N 123.987 123.987 122.330 1.657 RESID 34 (N): HA 3.600 3.600 3.963 -0.363 RESID 34 (N): C 177.930 177.930 175.681 2.249 RESID 34 (N): CA 51.730 51.730 51.971 -0.241 RESID 34 (N): CB 38.747 38.747 38.402 0.345 RESID 34 (N): H 8.759 8.759 7.947 0.812 RESID 35 (L): N 128.751 128.751 126.125 2.626 RESID 35 (L): HA 4.290 4.290 4.146 0.144 RESID 35 (L): C 177.363 177.363 178.065 -0.702 RESID 35 (L): CA 56.550 56.550 56.236 0.314 RESID 35 (L): CB 42.762 42.762 41.424 1.338 RESID 35 (L): H 8.758 8.758 8.574 0.184 RESID 36 (K): N 120.870 120.870 118.731 2.139 RESID 36 (K): HA 3.933 3.933 4.223 -0.290 RESID 36 (K): C 176.540 176.540 177.028 -0.488 RESID 36 (K): CA 59.260 59.260 58.140 1.120 RESID 36 (K): CB 32.800 32.800 32.614 0.186 RESID 37 (D): N 115.288 115.288 115.669 -0.381 RESID 37 (D): HA 4.747 4.747 4.739 0.008 RESID 37 (D): C 175.500 175.500 176.072 -0.572 RESID 37 (D): CA 54.805 54.805 54.642 0.163 RESID 37 (D): CB 44.650 44.650 43.490 1.160 RESID 38 (D): N 121.550 121.550 121.478 0.072 RESID 38 (D): HA 4.865 4.865 4.864 0.001 RESID 38 (D): C 174.895 174.895 175.957 -1.062 RESID 38 (D): CA 52.840 52.840 54.260 -1.420 RESID 38 (D): CB 42.240 42.240 42.144 0.096 RESID 39 (S): N 115.170 115.170 118.321 -3.151 RESID 39 (S): HA 4.600 4.600 4.643 -0.043 RESID 39 (S): C 174.930 174.930 174.357 0.573 RESID 39 (S): CA 54.786 54.786 56.803 -2.017 RESID 39 (S): CB 64.840 64.840 63.384 1.456 RESID 39 (S): H 8.330 8.330 8.663 -0.333 RESID 40 (P): HA 4.000 4.000 4.489 -0.489 RESID 40 (P): C 176.620 176.620 178.230 -1.610 RESID 40 (P): CA 63.870 63.870 64.981 -1.111 RESID 40 (P): CB 31.360 31.360 31.758 -0.398 RESID 41 (K): N 120.913 120.913 119.344 1.569 RESID 41 (K): HA 3.896 3.896 4.137 -0.241 RESID 41 (K): C 179.580 179.580 178.608 0.972 RESID 41 (K): CA 58.000 58.000 58.463 -0.463 RESID 41 (K): CB 32.100 32.100 31.448 0.652 RESID 42 (L): N 118.206 118.206 120.548 -2.342 RESID 42 (L): HA 4.025 4.025 3.820 0.205 RESID 42 (L): C 178.630 178.630 177.958 0.672 RESID 42 (L): CA 57.030 57.030 57.120 -0.090 RESID 42 (L): CB 41.820 41.820 40.925 0.895 RESID 42 (L): H 7.598 7.598 7.519 0.079 RESID 43 (M): N 118.913 118.913 116.175 2.738 RESID 43 (M): HA 3.760 3.760 3.987 -0.227 RESID 43 (M): C 177.710 177.710 176.982 0.728 RESID 43 (M): CA 59.864 59.864 58.110 1.754 RESID 43 (M): CB 32.680 32.680 32.007 0.673 RESID 43 (M): H 8.180 8.180 7.935 0.245 RESID 44 (E): N 110.906 110.906 116.427 -5.521 RESID 44 (E): HA 3.732 3.732 3.977 -0.245 RESID 44 (E): C 178.120 178.120 179.320 -1.200 RESID 44 (E): CA 59.450 59.450 58.547 0.903 RESID 44 (E): CB 29.800 29.800 29.596 0.204 RESID 45 (Q): N 115.770 115.770 117.999 -2.229 RESID 45 (Q): HA 4.190 4.190 3.928 0.262 RESID 45 (Q): C 175.480 175.480 176.242 -0.762 RESID 45 (Q): CA 56.100 56.100 57.358 -1.258 RESID 45 (Q): CB 28.490 28.490 28.668 -0.177 RESID 45 (Q): H 7.517 7.517 7.299 0.218 RESID 46 (Y): N 117.840 117.840 117.670 0.170 RESID 46 (Y): HA 4.660 4.660 4.403 0.257 RESID 46 (Y): C 175.480 175.480 176.421 -0.941 RESID 46 (Y): CA 58.827 58.827 57.387 1.440 RESID 46 (Y): CB 41.720 41.720 38.454 3.266 RESID 46 (Y): H 6.955 6.955 7.090 -0.135 RESID 47 (D): N 121.540 121.540 122.716 -1.176 RESID 47 (D): HA 4.696 4.696 4.598 0.098 RESID 47 (D): C 175.677 175.677 175.836 -0.159 RESID 47 (D): CA 56.812 56.812 57.050 -0.238 RESID 47 (D): CB 42.978 42.978 41.766 1.212 RESID 48 (V): N 118.666 118.666 117.453 1.213 RESID 48 (V): HA 5.057 5.057 4.876 0.181 RESID 48 (V): C 174.180 174.180 174.344 -0.164 RESID 48 (V): CA 60.000 60.000 61.574 -1.574 RESID 48 (V): CB 36.200 36.200 33.661 2.539 RESID 48 (V): H 7.631 7.631 7.927 -0.296 RESID 49 (L): N 128.300 128.300 127.770 0.530 RESID 49 (L): HA 5.600 5.600 5.114 0.486 RESID 49 (L): C 174.810 174.810 175.053 -0.243 RESID 49 (L): CA 52.230 52.230 54.210 -1.980 RESID 49 (L): CB 45.400 45.400 45.246 0.154 RESID 49 (L): H 9.469 9.469 8.903 0.566 RESID 50 (I): N 124.400 124.400 127.861 -3.461 RESID 50 (I): HA 5.650 5.650 4.355 1.295 RESID 50 (I): C 175.286 175.286 174.229 1.057 RESID 50 (I): CA 59.900 59.900 61.511 -1.611 RESID 50 (I): CB 40.200 40.200 39.295 0.905 RESID 50 (I): H 9.213 9.213 9.247 -0.034 RESID 51 (L): N 127.410 127.410 128.799 -1.389 RESID 51 (L): HA 6.070 6.070 3.959 2.111 RESID 51 (L): C 174.540 174.540 175.831 -1.291 RESID 51 (L): CA 52.950 52.950 53.262 -0.312 RESID 51 (L): CB 43.190 43.190 42.840 0.350 RESID 51 (L): H 9.256 9.256 8.643 0.613 RESID 52 (G): N 108.290 108.290 110.988 -2.698 RESID 52 (G): C 174.330 174.330 171.756 2.574 RESID 52 (G): CA 44.040 44.040 43.550 0.490 RESID 52 (G): H 8.949 8.949 8.325 0.624 RESID 53 (I): N 124.912 124.912 124.760 0.152 RESID 53 (I): HA 4.175 4.175 4.846 -0.671 RESID 53 (I): C 174.470 174.470 173.035 1.435 RESID 53 (I): CA 55.850 55.850 58.050 -2.200 RESID 53 (I): CB 42.800 42.800 42.291 0.509 RESID 53 (I): H 8.612 8.612 8.430 0.182 RESID 54 (P): HA 4.812 4.812 4.237 0.575 RESID 54 (P): C 174.565 174.565 176.173 -1.608 RESID 54 (P): CA 61.850 61.850 64.050 -2.200 RESID 54 (P): CB 32.400 32.400 31.670 0.730 RESID 55 (T): N 116.040 116.040 110.324 5.716 RESID 55 (T): HA 4.522 4.522 4.036 0.486 RESID 55 (T): C 173.990 173.990 173.711 0.279 RESID 55 (T): CA 62.845 62.845 63.377 -0.532 RESID 55 (T): CB 70.795 70.795 69.096 1.699 RESID 55 (T): H 7.663 7.663 7.909 -0.246 RESID 56 (W): N 130.540 130.540 128.220 2.320 RESID 56 (W): CA 54.800 54.800 56.482 -1.682 RESID 56 (W): H 9.075 9.075 8.305 0.770 RESID 58 (F): HA 4.540 4.540 3.831 0.709 RESID 58 (F): C 177.070 177.070 174.088 2.982 RESID 58 (F): CA 55.460 55.460 58.134 -2.674 RESID 58 (F): CB 41.200 41.200 37.965 3.236 RESID 59 (G): N 109.796 109.796 104.958 4.838 RESID 59 (G): CA 45.763 45.763 44.614 1.149 RESID 59 (G): H 8.392 8.392 7.618 0.774 RESID 60 (E): C 175.660 175.660 175.610 0.050 RESID 61 (I): N 122.380 122.380 121.702 0.678 RESID 61 (I): HA 4.440 4.440 3.796 0.644 RESID 61 (I): CA 62.100 62.100 62.261 -0.161 RESID 61 (I): CB 38.750 38.750 37.415 1.335 RESID 61 (I): H 8.436 8.436 8.139 0.297 RESID 62 (Q): CB 30.570 30.570 29.495 1.075 RESID 63 (E): HA 4.030 4.030 4.011 0.019 RESID 63 (E): C 177.134 177.134 178.213 -1.079 RESID 63 (E): CA 60.520 60.520 59.977 0.543 RESID 63 (E): CB 29.650 29.650 29.514 0.136 RESID 64 (D): N 119.630 119.630 118.039 1.591 RESID 64 (D): HA 4.592 4.592 4.575 0.017 RESID 64 (D): C 178.680 178.680 177.419 1.261 RESID 64 (D): CA 57.823 57.823 56.935 0.888 RESID 64 (D): CB 41.100 41.100 40.944 0.156 RESID 65 (W): N 120.535 120.535 121.417 -0.882 RESID 65 (W): HA 4.325 4.325 4.674 -0.349 RESID 65 (W): C 178.684 178.684 178.217 0.467 RESID 65 (W): CA 60.500 60.500 59.415 1.085 RESID 65 (W): CB 30.100 30.100 31.409 -1.309 RESID 65 (W): H 7.416 7.416 7.913 -0.497 RESID 66 (E): N 120.760 120.760 121.202 -0.442 RESID 66 (E): HA 3.820 3.820 4.248 -0.428 RESID 66 (E): C 178.860 178.860 178.589 0.271 RESID 66 (E): CA 60.100 60.100 59.633 0.467 RESID 66 (E): CB 29.010 29.010 29.543 -0.533 RESID 67 (A): N 118.972 118.972 121.037 -2.065 RESID 67 (A): HA 4.247 4.247 4.189 0.058 RESID 67 (A): C 179.610 179.610 178.967 0.643 RESID 67 (A): CA 54.600 54.600 54.951 -0.351 RESID 67 (A): CB 18.788 18.788 19.037 -0.249 RESID 67 (A): H 7.690 7.690 8.431 -0.741 RESID 68 (V): N 107.530 107.530 109.941 -2.411 RESID 68 (V): HA 4.710 4.710 4.415 0.295 RESID 68 (V): C 176.800 176.800 177.104 -0.304 RESID 68 (V): CA 60.060 60.060 62.371 -2.311 RESID 68 (V): CB 32.600 32.600 32.768 -0.168 RESID 68 (V): H 7.240 7.240 7.754 -0.514 RESID 69 (W): N 126.960 126.960 125.335 1.625 RESID 69 (W): HA 4.182 4.182 4.500 -0.318 RESID 69 (W): C 178.640 178.640 176.630 2.010 RESID 69 (W): CA 61.300 61.300 62.326 -1.026 RESID 69 (W): CB 31.570 31.570 29.524 2.046 RESID 69 (W): H 7.810 7.810 7.580 0.230 RESID 70 (D): N 114.644 114.644 115.911 -1.267 RESID 70 (D): HA 4.519 4.519 4.645 -0.126 RESID 70 (D): C 178.685 178.685 178.392 0.293 RESID 70 (D): CA 56.000 56.000 56.357 -0.357 RESID 70 (D): CB 39.810 39.810 41.291 -1.481 RESID 71 (Q): N 120.100 120.100 117.547 2.553 RESID 71 (Q): HA 4.190 4.190 4.293 -0.103 RESID 71 (Q): C 178.870 178.870 178.231 0.639 RESID 71 (Q): CA 57.617 57.617 57.459 0.158 RESID 71 (Q): CB 28.820 28.820 29.560 -0.740 RESID 71 (Q): H 7.980 7.980 8.064 -0.084 RESID 72 (L): N 117.535 117.535 120.655 -3.120 RESID 72 (L): HA 3.797 3.797 3.982 -0.185 RESID 72 (L): C 178.308 178.308 178.856 -0.548 RESID 72 (L): CA 57.340 57.340 57.319 0.021 RESID 72 (L): CB 41.700 41.700 41.312 0.388 RESID 72 (L): H 7.435 7.435 7.691 -0.256 RESID 73 (D): N 115.534 115.534 119.814 -4.280 RESID 73 (D): HA 4.150 4.150 4.390 -0.240 RESID 73 (D): C 177.553 177.553 176.948 0.605 RESID 73 (D): CA 57.350 57.350 56.776 0.574 RESID 73 (D): CB 40.040 40.040 40.772 -0.732 RESID 74 (D): N 117.300 117.300 119.163 -1.863 RESID 74 (D): HA 4.706 4.706 4.563 0.143 RESID 74 (D): C 176.424 176.424 176.946 -0.522 RESID 74 (D): CA 54.170 54.170 55.137 -0.967 RESID 74 (D): CB 41.820 41.820 41.432 0.388 RESID 75 (L): N 118.500 118.500 119.981 -1.481 RESID 75 (L): HA 4.295 4.295 4.190 0.105 RESID 75 (L): C 176.800 176.800 176.508 0.292 RESID 75 (L): CA 54.400 54.400 54.777 -0.377 RESID 75 (L): CB 43.280 43.280 42.247 1.033 RESID 75 (L): H 6.966 6.966 7.269 -0.303 RESID 76 (N): N 123.040 123.040 119.311 3.729 RESID 76 (N): HA 4.862 4.862 4.689 0.173 RESID 76 (N): C 174.927 174.927 174.803 0.124 RESID 76 (N): CA 51.881 51.881 53.281 -1.400 RESID 76 (N): CB 37.510 37.510 38.808 -1.298 RESID 76 (N): H 9.882 9.882 9.092 0.790 RESID 77 (L): N 123.614 123.614 123.786 -0.172 RESID 77 (L): HA 4.370 4.370 4.546 -0.176 RESID 77 (L): C 175.110 175.110 176.518 -1.408 RESID 77 (L): CA 52.200 52.200 54.118 -1.918 RESID 77 (L): CB 42.786 42.786 42.666 0.120 RESID 77 (L): H 8.700 8.700 8.284 0.416 RESID 78 (E): N 120.822 120.822 121.401 -0.579 RESID 78 (E): HA 3.900 3.900 4.243 -0.343 RESID 78 (E): C 178.670 178.670 178.033 0.637 RESID 78 (E): CA 58.700 58.700 57.991 0.709 RESID 78 (E): CB 29.467 29.467 29.503 -0.037 RESID 79 (G): N 113.160 113.160 112.906 0.254 RESID 79 (G): C 174.523 174.523 174.104 0.419 RESID 79 (G): CA 45.420 45.420 45.361 0.059 RESID 79 (G): H 8.450 8.450 8.590 -0.140 RESID 80 (K): N 120.283 120.283 120.465 -0.182 RESID 80 (K): HA 4.358 4.358 4.323 0.035 RESID 80 (K): C 175.304 175.304 176.134 -0.830 RESID 80 (K): CA 56.890 56.890 56.174 0.716 RESID 80 (K): CB 33.120 33.120 33.805 -0.685 RESID 81 (I): N 122.288 122.288 122.426 -0.138 RESID 81 (I): HA 4.806 4.806 4.504 0.302 RESID 81 (I): C 174.750 174.750 175.395 -0.645 RESID 81 (I): CA 59.820 59.820 61.590 -1.770 RESID 81 (I): CB 38.850 38.850 38.366 0.484 RESID 81 (I): H 7.405 7.405 8.167 -0.762 RESID 82 (V): N 127.793 127.793 126.171 1.622 RESID 82 (V): HA 5.280 5.280 5.114 0.166 RESID 82 (V): C 172.680 172.680 174.140 -1.460 RESID 82 (V): CA 60.100 60.100 60.431 -0.331 RESID 82 (V): CB 35.280 35.280 36.327 -1.047 RESID 82 (V): H 8.800 8.800 8.941 -0.141 RESID 83 (A): N 130.911 130.911 127.646 3.265 RESID 83 (A): HA 5.389 5.389 5.883 -0.494 RESID 83 (A): C 175.870 175.870 176.218 -0.348 RESID 83 (A): CA 50.000 50.000 49.105 0.895 RESID 83 (A): CB 23.722 23.722 22.892 0.830 RESID 83 (A): H 9.252 9.252 8.671 0.581 RESID 84 (L): N 124.269 124.269 120.372 3.897 RESID 84 (L): HA 5.508 5.508 5.383 0.125 RESID 84 (L): C 175.490 175.490 175.465 0.025 RESID 84 (L): CA 53.670 53.670 54.481 -0.811 RESID 84 (L): CB 45.000 45.000 46.391 -1.391 RESID 84 (L): H 10.378 10.378 9.080 1.298 RESID 85 (Y): N 115.826 115.826 118.136 -2.310 RESID 85 (Y): HA 4.950 4.950 4.900 0.050 RESID 85 (Y): C 172.661 172.661 173.144 -0.483 RESID 85 (Y): CA 55.853 55.853 56.015 -0.162 RESID 85 (Y): CB 43.200 43.200 40.941 2.260 RESID 85 (Y): H 9.200 9.200 8.087 1.113 RESID 86 (G): N 106.802 106.802 105.976 0.826 RESID 86 (G): C 170.348 170.348 171.460 -1.112 RESID 86 (G): CA 44.687 44.687 45.325 -0.638 RESID 86 (G): H 8.752 8.752 7.695 1.057 RESID 87 (L): N 120.860 120.860 116.216 4.644 RESID 87 (L): HA 5.476 5.476 5.181 0.295 RESID 87 (L): C 177.720 177.720 175.824 1.896 RESID 87 (L): CA 52.630 52.630 52.408 0.222 RESID 87 (L): CB 45.900 45.900 44.260 1.640 RESID 87 (L): H 6.320 6.320 8.229 -1.909 RESID 88 (G): N 109.910 109.910 106.814 3.096 RESID 88 (G): C 171.386 171.386 171.421 -0.035 RESID 88 (G): CA 45.710 45.710 43.044 2.666 RESID 88 (G): H 8.320 8.320 8.467 -0.147 RESID 89 (D): N 121.580 121.580 118.096 3.484 RESID 89 (D): HA 5.190 5.190 5.117 0.073 RESID 89 (D): C 176.608 176.608 176.827 -0.219 RESID 89 (D): CA 52.200 52.200 53.330 -1.130 RESID 89 (D): CB 41.900 41.900 43.048 -1.148 RESID 90 (Q): N 123.900 123.900 123.844 0.056 RESID 90 (Q): HA 3.645 3.645 4.464 -0.819 RESID 90 (Q): C 173.523 173.523 175.709 -2.186 RESID 90 (Q): CA 58.706 58.706 57.750 0.956 RESID 90 (Q): CB 28.800 28.800 28.767 0.033 RESID 90 (Q): H 8.726 8.726 9.092 -0.366 RESID 91 (L): N 117.080 117.080 118.627 -1.547 RESID 91 (L): HA 4.470 4.470 4.308 0.162 RESID 91 (L): C 179.840 179.840 178.360 1.480 RESID 91 (L): CA 55.800 55.800 55.605 0.195 RESID 91 (L): CB 41.640 41.640 42.403 -0.763 RESID 91 (L): H 7.092 7.092 8.358 -1.266 RESID 92 (G): N 110.460 110.460 104.607 5.853 RESID 92 (G): C 174.824 174.824 175.891 -1.067 RESID 92 (G): CA 46.390 46.390 45.725 0.665 RESID 92 (G): H 9.243 9.243 8.704 0.539 RESID 93 (Y): N 118.140 118.140 123.395 -5.255 RESID 93 (Y): HA 5.173 5.173 4.673 0.500 RESID 93 (Y): C 177.805 177.805 175.950 1.855 RESID 93 (Y): CA 57.430 57.430 55.794 1.635 RESID 93 (Y): CB 39.300 39.300 36.336 2.964 RESID 93 (Y): H 7.252 7.252 8.437 -1.185 RESID 94 (G): N 112.455 112.455 108.342 4.113 RESID 94 (G): C 177.740 177.740 175.206 2.534 RESID 94 (G): CA 49.880 49.880 46.745 3.135 RESID 94 (G): H 8.154 8.154 7.868 0.286 RESID 95 (E): N 123.040 123.040 119.060 3.980 RESID 95 (E): HA 4.000 4.000 4.288 -0.288 RESID 95 (E): C 175.145 175.145 176.963 -1.818 RESID 95 (E): CA 57.950 57.950 57.569 0.381 RESID 95 (E): CB 27.400 27.400 29.627 -2.227 RESID 96 (W): N 118.000 118.000 116.975 1.025 RESID 96 (W): HA 5.213 5.213 4.895 0.318 RESID 96 (W): C 176.616 176.616 176.244 0.372 RESID 96 (W): CA 57.120 57.120 54.908 2.212 RESID 96 (W): CB 29.970 29.970 29.588 0.382 RESID 96 (W): H 7.785 7.785 7.421 0.364 RESID 97 (F): N 123.268 123.268 122.981 0.287 RESID 97 (F): HA 4.660 4.660 4.272 0.388 RESID 97 (F): CA 58.742 58.742 60.837 -2.095 RESID 97 (F): CB 40.835 40.835 39.124 1.711 RESID 97 (F): H 7.054 7.054 8.314 -1.260 RESID 98 (L): HA 3.440 3.440 3.696 -0.256 RESID 98 (L): C 176.613 176.613 177.465 -0.852 RESID 98 (L): CA 56.000 56.000 55.313 0.687 RESID 98 (L): CB 38.600 38.600 39.448 -0.848 RESID 98 (L): H 8.584 8.584 8.748 -0.164 RESID 99 (D): N 123.268 123.268 120.819 2.449 RESID 99 (D): HA 3.965 3.965 4.389 -0.424 RESID 99 (D): C 178.876 178.876 176.926 1.950 RESID 99 (D): CA 59.260 59.260 57.612 1.648 RESID 99 (D): CB 40.350 40.350 41.215 -0.865 RESID 100 (A): N 119.124 119.124 120.409 -1.285 RESID 100 (A): HA 3.822 3.822 4.130 -0.308 RESID 100 (A): C 178.490 178.490 178.958 -0.468 RESID 100 (A): CA 55.100 55.100 54.412 0.688 RESID 100 (A): CB 19.700 19.700 18.617 1.083 RESID 100 (A): H 8.400 8.400 7.517 0.883 RESID 101 (L): N 118.687 118.687 119.120 -0.433 RESID 101 (L): HA 3.674 3.674 4.150 -0.476 RESID 101 (L): C 179.050 179.050 179.080 -0.030 RESID 101 (L): CA 57.800 57.800 58.329 -0.529 RESID 101 (L): CB 42.650 42.650 41.484 1.166 RESID 101 (L): H 6.518 6.518 8.063 -1.545 RESID 102 (G): N 104.410 104.410 107.110 -2.700 RESID 102 (G): C 176.056 176.056 176.149 -0.093 RESID 102 (G): CA 47.750 47.750 47.304 0.446 RESID 102 (G): H 7.712 7.712 7.796 -0.084 RESID 103 (M): N 120.550 120.550 121.732 -1.182 RESID 103 (M): HA 4.256 4.256 4.401 -0.145 RESID 103 (M): C 179.650 179.650 178.474 1.176 RESID 103 (M): CA 59.450 59.450 59.673 -0.223 RESID 103 (M): CB 32.300 32.300 32.832 -0.532 RESID 103 (M): H 8.485 8.485 7.620 0.865 RESID 104 (L): N 123.480 123.480 120.204 3.276 RESID 104 (L): HA 4.061 4.061 4.123 -0.062 RESID 104 (L): C 177.750 177.750 178.724 -0.974 RESID 104 (L): CA 58.100 58.100 57.006 1.094 RESID 104 (L): CB 41.450 41.450 41.033 0.417 RESID 104 (L): H 8.392 8.392 8.036 0.356 RESID 105 (H): N 119.570 119.570 120.198 -0.628 RESID 105 (H): HA 3.852 3.852 4.214 -0.362 RESID 105 (H): C 177.550 177.550 176.880 0.670 RESID 105 (H): CA 61.000 61.000 60.781 0.219 RESID 105 (H): CB 28.820 28.820 29.974 -1.154 RESID 105 (H): H 8.247 8.247 8.826 -0.579 RESID 106 (D): N 119.780 119.780 119.323 0.457 RESID 106 (D): HA 4.333 4.333 4.420 -0.087 RESID 106 (D): C 179.410 179.410 178.469 0.941 RESID 106 (D): CA 57.800 57.800 57.228 0.572 RESID 106 (D): CB 40.600 40.600 41.257 -0.657 RESID 107 (K): N 121.660 121.660 118.594 3.066 RESID 107 (K): HA 4.100 4.100 4.124 -0.024 RESID 107 (K): C 178.316 178.316 178.008 0.308 RESID 107 (K): CA 58.750 58.750 59.059 -0.309 RESID 107 (K): CB 31.850 31.850 32.592 -0.742 RESID 108 (L): N 116.050 116.050 117.271 -1.221 RESID 108 (L): HA 4.010 4.010 4.401 -0.391 RESID 108 (L): C 179.050 179.050 178.235 0.815 RESID 108 (L): CA 56.240 56.240 55.758 0.482 RESID 108 (L): CB 41.800 41.800 42.488 -0.688 RESID 108 (L): H 8.072 8.072 7.634 0.438 RESID 109 (S): N 116.280 116.280 115.380 0.900 RESID 109 (S): HA 4.300 4.300 4.285 0.015 RESID 109 (S): C 175.848 175.848 175.957 -0.109 RESID 109 (S): CA 62.410 62.410 61.588 0.822 RESID 109 (S): CB 62.850 62.850 63.342 -0.492 RESID 109 (S): H 8.366 8.366 7.998 0.368 RESID 110 (T): N 110.416 110.416 109.920 0.496 RESID 110 (T): HA 4.614 4.614 4.323 0.291 RESID 110 (T): C 175.675 175.675 175.519 0.156 RESID 110 (T): CA 62.030 62.030 63.635 -1.605 RESID 110 (T): CB 68.810 68.810 68.893 -0.083 RESID 110 (T): H 7.185 7.185 8.026 -0.841 RESID 111 (K): N 120.090 120.090 120.697 -0.607 RESID 111 (K): HA 4.513 4.513 4.404 0.109 RESID 111 (K): C 176.814 176.814 176.588 0.226 RESID 111 (K): CA 55.730 55.730 55.740 -0.010 RESID 111 (K): CB 30.930 30.930 32.410 -1.480 RESID 112 (G): N 107.540 107.540 108.007 -0.467 RESID 112 (G): C 176.223 176.223 174.245 1.978 RESID 112 (G): CA 46.926 46.926 45.312 1.614 RESID 112 (G): H 8.315 8.315 7.498 0.817 RESID 113 (V): N 113.536 113.536 114.653 -1.117 RESID 113 (V): HA 4.494 4.494 4.333 0.161 RESID 113 (V): C 174.560 174.560 174.833 -0.273 RESID 113 (V): CA 59.550 59.550 60.909 -1.359 RESID 113 (V): CB 32.800 32.800 32.258 0.542 RESID 113 (V): H 6.835 6.835 7.040 -0.205 RESID 114 (K): N 122.920 122.920 121.513 1.407 RESID 114 (K): HA 4.494 4.494 4.416 0.078 RESID 114 (K): C 174.925 174.925 174.777 0.148 RESID 114 (K): CA 54.280 54.280 54.130 0.150 RESID 114 (K): CB 33.630 33.630 33.845 -0.215 RESID 115 (F): N 123.140 123.140 124.560 -1.420 RESID 115 (F): HA 5.700 5.700 5.309 0.391 RESID 115 (F): C 177.580 177.580 175.996 1.584 RESID 115 (F): CA 58.677 58.677 57.816 0.861 RESID 115 (F): CB 41.120 41.120 40.230 0.890 RESID 115 (F): H 8.506 8.506 8.683 -0.177 RESID 116 (V): N 115.737 115.737 115.476 0.261 RESID 116 (V): HA 4.478 4.478 4.289 0.189 RESID 116 (V): C 175.300 175.300 175.638 -0.338 RESID 116 (V): CA 58.877 58.877 59.867 -0.990 RESID 116 (V): CB 34.120 34.120 34.643 -0.523 RESID 116 (V): H 8.860 8.860 8.842 0.018 RESID 117 (G): N 108.137 108.137 109.800 -1.663 RESID 117 (G): C 176.110 176.110 174.954 1.156 RESID 117 (G): CA 47.500 47.500 45.546 1.954 RESID 117 (G): H 9.838 9.838 9.423 0.415 RESID 118 (Y): N 120.380 120.380 119.188 1.192 RESID 118 (Y): HA 4.970 4.970 4.857 0.113 RESID 118 (Y): C 177.630 177.630 176.103 1.527 RESID 118 (Y): CA 55.800 55.800 57.991 -2.191 RESID 118 (Y): CB 35.970 35.970 38.828 -2.858 RESID 118 (Y): H 8.652 8.652 7.575 1.077 RESID 119 (W): N 126.040 126.040 120.125 5.915 RESID 119 (W): HA 6.021 6.021 5.156 0.865 RESID 119 (W): C 173.000 173.000 174.206 -1.206 RESID 119 (W): CA 53.820 53.820 55.120 -1.300 RESID 119 (W): CB 36.050 36.050 32.998 3.052 RESID 119 (W): H 8.070 8.070 8.298 -0.228 RESID 120 (P): HA 4.784 4.784 4.537 0.247 RESID 120 (P): C 176.870 176.870 176.739 0.131 RESID 120 (P): CA 63.780 63.780 62.942 0.838 RESID 120 (P): CB 31.990 31.990 32.390 -0.400 RESID 121 (T): N 109.310 109.310 112.510 -3.200 RESID 121 (T): HA 4.073 4.073 3.614 0.459 RESID 121 (T): C 176.324 176.324 175.613 0.711 RESID 121 (T): CA 61.250 61.250 62.730 -1.480 RESID 121 (T): CB 69.730 69.730 68.588 1.142 RESID 121 (T): H 7.370 7.370 7.934 -0.564 RESID 122 (E): N 123.937 123.937 122.563 1.374 RESID 122 (E): HA 4.224 4.224 4.178 0.046 RESID 122 (E): C 177.737 177.737 177.359 0.378 RESID 122 (E): CA 58.200 58.200 58.006 0.194 RESID 122 (E): CB 29.800 29.800 29.380 0.420 RESID 123 (G): N 114.563 114.563 111.968 2.595 RESID 123 (G): C 173.783 173.783 174.803 -1.020 RESID 123 (G): CA 45.380 45.380 45.243 0.137 RESID 123 (G): H 9.144 9.144 8.841 0.303 RESID 124 (Y): N 118.800 118.800 120.716 -1.916 RESID 124 (Y): HA 5.218 5.218 4.511 0.707 RESID 124 (Y): C 175.673 175.673 176.060 -0.387 RESID 124 (Y): CA 56.950 56.950 58.076 -1.126 RESID 124 (Y): CB 41.100 41.100 39.397 1.703 RESID 124 (Y): H 7.895 7.895 8.037 -0.142 RESID 125 (E): N 124.790 124.790 124.169 0.621 RESID 125 (E): HA 4.685 4.685 4.635 0.050 RESID 125 (E): C 172.877 172.877 175.217 -2.340 RESID 125 (E): CA 55.700 55.700 55.716 -0.016 RESID 125 (E): CB 31.340 31.340 29.915 1.425 RESID 126 (F): N 118.670 118.670 119.692 -1.022 RESID 126 (F): HA 4.841 4.841 4.965 -0.124 RESID 126 (F): C 173.800 173.800 173.773 0.027 RESID 126 (F): CA 56.950 56.950 57.104 -0.154 RESID 126 (F): CB 40.300 40.300 40.651 -0.351 RESID 126 (F): H 7.645 7.645 7.911 -0.266 RESID 127 (T): N 107.038 107.038 114.400 -7.362 RESID 127 (T): HA 4.370 4.370 4.186 0.184 RESID 127 (T): C 175.100 175.100 174.850 0.250 RESID 127 (T): CA 61.080 61.080 61.092 -0.012 RESID 127 (T): CB 70.500 70.500 69.334 1.166 RESID 127 (T): H 7.306 7.306 8.917 -1.611 RESID 128 (S): N 118.150 118.150 120.003 -1.853 RESID 128 (S): HA 4.650 4.650 4.775 -0.125 RESID 128 (S): C 175.760 175.760 174.354 1.406 RESID 128 (S): CA 55.813 55.813 56.515 -0.702 RESID 128 (S): CB 65.300 65.300 64.078 1.222 RESID 128 (S): H 7.354 7.354 7.874 -0.520 RESID 129 (P): HA 4.764 4.764 4.518 0.246 RESID 129 (P): C 178.860 178.860 178.557 0.303 RESID 129 (P): CA 62.728 62.728 64.535 -1.807 RESID 129 (P): CB 32.400 32.400 32.390 0.010 RESID 130 (K): N 122.158 122.158 119.863 2.295 RESID 130 (K): HA 4.210 4.210 4.156 0.054 RESID 130 (K): C 176.890 176.890 175.800 1.090 RESID 130 (K): CA 61.375 61.375 60.346 1.029 RESID 130 (K): CB 30.350 30.350 30.938 -0.588 RESID 131 (P): HA 4.533 4.533 4.466 0.067 RESID 131 (P): C 173.810 173.810 175.626 -1.816 RESID 131 (P): CA 64.510 64.510 63.955 0.555 RESID 131 (P): CB 31.745 31.745 31.867 -0.122 RESID 132 (V): N 114.480 114.480 112.864 1.616 RESID 132 (V): HA 5.158 5.158 5.153 0.005 RESID 132 (V): C 175.137 175.137 174.160 0.977 RESID 132 (V): CA 59.800 59.800 59.061 0.739 RESID 132 (V): CB 34.780 34.780 35.596 -0.817 RESID 132 (V): H 6.716 6.716 7.578 -0.862 RESID 133 (I): N 120.670 120.670 112.216 8.454 RESID 133 (I): HA 4.392 4.392 4.530 -0.138 RESID 133 (I): C 175.485 175.485 174.725 0.760 RESID 133 (I): CA 60.000 60.000 59.271 0.729 RESID 133 (I): CB 42.020 42.020 40.966 1.054 RESID 133 (I): H 8.740 8.740 8.178 0.562 RESID 134 (A): N 122.454 122.454 122.741 -0.287 RESID 134 (A): HA 3.953 3.953 3.913 0.040 RESID 134 (A): C 178.387 178.387 177.329 1.058 RESID 134 (A): CA 53.050 53.050 53.355 -0.305 RESID 134 (A): CB 16.982 16.982 17.091 -0.109 RESID 134 (A): H 8.490 8.490 8.520 -0.030 RESID 135 (D): N 117.310 117.310 116.969 0.341 RESID 135 (D): HA 4.244 4.244 4.293 -0.049 RESID 135 (D): C 176.390 176.390 176.874 -0.484 RESID 135 (D): CA 55.120 55.120 54.568 0.552 RESID 135 (D): CB 39.865 39.865 40.047 -0.182 RESID 136 (G): N 104.336 104.336 103.820 0.516 RESID 136 (G): C 174.940 174.940 175.294 -0.354 RESID 136 (G): CA 45.150 45.150 45.254 -0.104 RESID 136 (G): H 7.592 7.592 7.837 -0.245 RESID 137 (Q): N 118.675 118.675 119.204 -0.529 RESID 137 (Q): HA 4.062 4.062 4.468 -0.406 RESID 137 (Q): C 176.420 176.420 174.995 1.425 RESID 137 (Q): CA 57.760 57.760 56.970 0.790 RESID 137 (Q): CB 30.400 30.400 30.093 0.307 RESID 137 (Q): H 7.843 7.843 7.901 -0.058 RESID 138 (L): N 118.160 118.160 118.663 -0.503 RESID 138 (L): HA 4.961 4.961 4.820 0.141 RESID 138 (L): C 175.700 175.700 174.834 0.866 RESID 138 (L): CA 53.705 53.705 53.067 0.638 RESID 138 (L): CB 46.480 46.480 45.579 0.901 RESID 138 (L): H 7.356 7.356 7.278 0.078 RESID 139 (F): N 119.060 119.060 120.976 -1.916 RESID 139 (F): HA 5.344 5.344 4.738 0.606 RESID 139 (F): C 178.850 178.850 178.078 0.772 RESID 139 (F): CA 56.670 56.670 58.004 -1.334 RESID 139 (F): CB 43.652 43.652 39.256 4.396 RESID 139 (F): H 10.026 10.026 9.004 1.022 RESID 140 (V): N 109.905 109.905 117.384 -7.479 RESID 140 (V): HA 3.500 3.500 3.635 -0.135 RESID 140 (V): C 172.860 172.860 175.322 -2.462 RESID 140 (V): CA 61.812 61.812 63.558 -1.746 RESID 140 (V): CB 30.250 30.250 31.073 -0.823 RESID 140 (V): H 7.550 7.550 8.512 -0.962 RESID 141 (G): N 106.600 106.600 105.900 0.700 RESID 141 (G): C 171.350 171.350 172.799 -1.449 RESID 141 (G): CA 45.460 45.460 44.305 1.155 RESID 141 (G): H 7.052 7.052 7.399 -0.347 RESID 142 (L): N 117.820 117.820 121.488 -3.668 RESID 142 (L): HA 4.962 4.962 4.261 0.701 RESID 142 (L): CA 55.600 55.600 55.111 0.489 RESID 142 (L): CB 37.930 37.930 42.465 -4.535 RESID 142 (L): H 7.643 7.643 8.423 -0.780 RESID 143 (A): HA 4.220 4.220 3.980 0.240 RESID 143 (A): C 175.505 175.505 175.699 -0.194 RESID 143 (A): CA 49.600 49.600 50.058 -0.458 RESID 143 (A): CB 23.330 23.330 18.191 5.139 RESID 144 (L): N 124.960 124.960 124.372 0.588 RESID 144 (L): HA 4.780 4.780 4.242 0.538 RESID 144 (L): C 174.700 174.700 175.040 -0.340 RESID 144 (L): CA 52.790 52.790 54.198 -1.408 RESID 144 (L): CB 45.300 45.300 43.382 1.918 RESID 144 (L): H 8.583 8.583 7.585 0.999 RESID 145 (D): N 119.100 119.100 120.948 -1.848 RESID 145 (D): HA 5.422 5.422 4.992 0.430 RESID 145 (D): C 176.180 176.180 175.755 0.425 RESID 145 (D): CA 53.600 53.600 53.362 0.238 RESID 145 (D): CB 43.180 43.180 42.690 0.490 RESID 147 (T): HA 4.093 4.093 4.137 -0.044 RESID 147 (T): C 175.858 175.858 176.509 -0.651 RESID 147 (T): CA 66.400 66.400 65.646 0.754 RESID 147 (T): CB 69.400 69.400 68.529 0.871 RESID 147 (T): H 8.745 8.745 7.806 0.939 RESID 148 (N): N 115.408 115.408 118.029 -2.621 RESID 148 (N): HA 5.010 5.010 4.799 0.211 RESID 148 (N): C 175.750 175.750 175.027 0.723 RESID 148 (N): CA 53.400 53.400 54.628 -1.228 RESID 148 (N): CB 41.900 41.900 40.345 1.555 RESID 148 (N): H 8.975 8.975 8.697 0.278 RESID 149 (Q): N 117.900 117.900 117.071 0.829 RESID 149 (Q): HA 4.936 4.936 4.463 0.473 RESID 149 (Q): C 178.280 178.280 175.988 2.292 RESID 149 (Q): CA 53.730 53.730 55.177 -1.447 RESID 149 (Q): CB 29.790 29.790 28.507 1.283 RESID 149 (Q): H 7.430 7.430 7.600 -0.170 RESID 150 (Y): N 121.060 121.060 121.255 -0.195 RESID 150 (Y): HA 4.671 4.671 4.023 0.648 RESID 150 (Y): C 178.680 178.680 176.524 2.156 RESID 150 (Y): CA 57.930 57.930 61.126 -3.196 RESID 150 (Y): CB 38.860 38.860 37.206 1.654 RESID 150 (Y): H 8.115 8.115 7.864 0.251 RESID 151 (D): N 121.175 121.175 119.472 1.703 RESID 151 (D): CA 57.000 57.000 55.791 1.209 RESID 151 (D): CB 42.000 42.000 40.358 1.642 RESID 152 (L): HA 4.590 4.590 4.468 0.122 RESID 152 (L): C 178.300 178.300 177.667 0.633 RESID 152 (L): CA 54.788 54.788 54.453 0.335 RESID 152 (L): CB 42.200 42.200 41.637 0.563 RESID 153 (S): N 116.170 116.170 116.909 -0.739 RESID 153 (S): HA 3.911 3.911 3.980 -0.069 RESID 153 (S): CA 63.400 63.400 61.888 1.512 RESID 153 (S): CB 63.200 63.200 62.780 0.420 RESID 153 (S): H 7.378 7.378 7.757 -0.379 RESID 154 (D): N 121.640 121.640 121.403 0.237 RESID 154 (D): HA 4.240 4.240 4.321 -0.081 RESID 154 (D): CA 59.300 59.300 57.440 1.860 RESID 154 (D): CB 40.000 40.000 40.804 -0.804 RESID 155 (E): HA 4.170 4.170 4.056 0.114 RESID 155 (E): C 179.420 179.420 178.926 0.494 RESID 155 (E): CA 59.200 59.200 59.378 -0.178 RESID 155 (E): CB 29.480 29.480 29.552 -0.072 RESID 156 (R): N 121.230 121.230 118.712 2.518 RESID 156 (R): HA 4.276 4.276 4.350 -0.074 RESID 156 (R): C 177.350 177.350 179.562 -2.212 RESID 156 (R): CA 59.950 59.950 59.222 0.728 RESID 156 (R): CB 31.100 31.100 30.261 0.839 RESID 157 (I): N 118.190 118.190 120.603 -2.413 RESID 157 (I): HA 3.430 3.430 3.753 -0.323 RESID 157 (I): C 178.480 178.480 177.601 0.879 RESID 157 (I): CA 66.560 66.560 65.349 1.211 RESID 157 (I): CB 38.480 38.480 37.933 0.547 RESID 157 (I): H 8.705 8.705 8.244 0.461 RESID 158 (Q): N 119.975 119.975 120.873 -0.898 RESID 158 (Q): HA 3.956 3.956 3.902 0.054 RESID 158 (Q): C 178.730 178.730 178.286 0.444 RESID 158 (Q): CA 60.700 60.700 59.334 1.366 RESID 158 (Q): CB 28.482 28.482 28.288 0.194 RESID 158 (Q): H 8.262 8.262 8.560 -0.298 RESID 159 (S): N 115.466 115.466 115.155 0.311 RESID 159 (S): HA 4.446 4.446 4.269 0.177 RESID 159 (S): C 177.320 177.320 176.733 0.587 RESID 159 (S): CA 63.500 63.500 61.096 2.404 RESID 159 (S): CB 63.818 63.818 63.172 0.646 RESID 159 (S): H 8.440 8.440 8.485 -0.045 RESID 160 (W): N 126.784 126.784 125.045 1.739 RESID 160 (W): HA 4.454 4.454 4.393 0.061 RESID 160 (W): C 177.934 177.934 177.665 0.269 RESID 160 (W): CA 62.745 62.745 62.009 0.736 RESID 160 (W): CB 29.350 29.350 29.369 -0.019 RESID 160 (W): H 9.243 9.243 7.752 1.491 RESID 161 (C): N 116.395 116.395 118.791 -2.396 RESID 161 (C): HA 3.886 3.886 3.717 0.169 RESID 161 (C): C 176.245 176.245 177.055 -0.810 RESID 161 (C): CA 65.300 65.300 64.785 0.515 RESID 161 (C): CB 27.723 27.723 27.150 0.573 RESID 161 (C): H 8.845 8.845 9.123 -0.278 RESID 162 (E): N 118.030 118.030 119.387 -1.357 RESID 162 (E): HA 3.920 3.920 3.836 0.084 RESID 162 (E): C 178.700 178.700 178.717 -0.017 RESID 162 (E): CA 59.800 59.800 59.487 0.313 RESID 162 (E): CB 29.500 29.500 29.234 0.266 RESID 163 (Q): N 120.650 120.650 119.580 1.070 RESID 163 (Q): HA 4.173 4.173 3.997 0.176 RESID 163 (Q): C 179.700 179.700 178.484 1.216 RESID 163 (Q): CA 59.688 59.688 58.910 0.778 RESID 163 (Q): CB 28.900 28.900 28.728 0.172 RESID 163 (Q): H 8.148 8.148 7.833 0.315 RESID 164 (I): N 114.836 114.836 116.723 -1.887 RESID 164 (I): HA 4.060 4.060 3.583 0.477 RESID 164 (I): C 178.676 178.676 177.647 1.029 RESID 164 (I): CA 66.160 66.160 64.331 1.829 RESID 164 (I): CB 37.630 37.630 37.308 0.322 RESID 164 (I): H 8.958 8.958 8.175 0.783 RESID 165 (L): N 123.700 123.700 120.023 3.677 RESID 165 (L): HA 4.100 4.100 4.042 0.058 RESID 165 (L): C 180.548 180.548 178.248 2.300 RESID 165 (L): CA 58.150 58.150 58.023 0.127 RESID 165 (L): CB 41.130 41.130 41.346 -0.216 RESID 165 (L): H 7.830 7.830 7.638 0.192 RESID 166 (N): N 120.160 120.160 118.307 1.853 RESID 166 (N): HA 4.570 4.570 4.252 0.318 RESID 166 (N): C 175.690 175.690 177.104 -1.414 RESID 166 (N): CA 55.946 55.946 56.543 -0.597 RESID 166 (N): CB 38.480 38.480 38.439 0.041 RESID 166 (N): H 7.706 7.706 7.910 -0.204 RESID 167 (E): N 121.286 121.286 120.213 1.073 RESID 167 (E): HA 4.104 4.104 4.337 -0.233 RESID 167 (E): C 180.520 180.520 177.944 2.576 RESID 167 (E): CA 59.920 59.920 58.370 1.550 RESID 167 (E): CB 30.925 30.925 29.647 1.278 RESID 168 (M): N 118.622 118.622 116.578 2.044 RESID 168 (M): HA 3.996 3.996 4.806 -0.810 RESID 168 (M): C 176.856 176.856 178.080 -1.224 RESID 168 (M): CA 59.500 59.500 58.230 1.270 RESID 168 (M): CB 33.700 33.700 33.218 0.482 RESID 168 (M): H 8.723 8.723 8.167 0.556 RESID 169 (A): N 121.760 121.760 123.310 -1.550 RESID 169 (A): HA 4.156 4.156 4.166 -0.010 RESID 169 (A): C 179.790 179.790 178.673 1.117 RESID 169 (A): CA 54.800 54.800 54.199 0.601 RESID 169 (A): CB 18.220 18.220 18.962 -0.742 RESID 169 (A): H 7.494 7.494 7.828 -0.334 RESID 170 (E): N 116.970 116.970 117.746 -0.776 RESID 170 (E): HA 4.091 4.091 3.856 0.235 RESID 170 (E): C 177.745 177.745 177.796 -0.051 RESID 170 (E): CA 58.000 58.000 58.610 -0.610 RESID 170 (E): CB 29.730 29.730 28.953 0.777 RESID 171 (H): N 118.150 118.150 116.249 1.901 RESID 171 (H): HA 4.470 4.470 4.363 0.107 RESID 171 (H): C 175.848 175.848 175.939 -0.091 RESID 171 (H): CA 57.600 57.600 57.683 -0.083 RESID 171 (H): CB 30.800 30.800 29.950 0.850 RESID 171 (H): H 7.717 7.717 7.178 0.539 RESID 172 (Y): N 119.483 119.483 116.729 2.754 RESID 172 (Y): HA 4.591 4.591 4.622 -0.031 RESID 172 (Y): C 174.590 174.590 176.293 -1.703 RESID 172 (Y): CA 57.813 57.813 56.864 0.949 RESID 172 (Y): CB 38.900 38.900 38.947 -0.047 RESID 172 (Y): H 7.778 7.778 7.850 -0.072 N HA C CA CB H RESID 3 (M): -0.366 0.481 -1.206 0.287 -0.837 -0.117 RESID 4 (G): 5.514 ----- -1.511 -0.490 ----- 0.014 RESID 5 (L): 5.764 1.007 1.012 -0.249 0.868 0.774 RESID 6 (F): 0.782 -0.017 1.039 0.659 -0.196 0.026 RESID 7 (Y): 1.056 0.741 -1.750 -0.945 0.044 0.299 RESID 8 (G): 0.815 ----- -0.805 -0.491 ----- -1.702 RESID 9 (S): 1.468 ----- 0.897 -0.355 ----- 0.986 RESID 17 (A): ----- -0.309 -1.535 0.032 0.099 0.384 RESID 18 (A): -1.422 -0.278 -0.348 -0.203 -0.184 -0.773 RESID 19 (E): -1.387 -0.514 -0.770 0.617 0.390 ----- RESID 20 (K): -0.524 0.319 -3.525 -2.021 0.865 ----- RESID 21 (I): ----- -0.302 -0.571 0.042 0.089 -0.291 RESID 22 (R): 0.800 -0.477 -0.974 0.947 -0.089 ----- RESID 23 (D): -0.971 -0.096 -0.111 0.314 -0.524 ----- RESID 24 (I): 1.983 -0.082 0.388 -0.026 0.194 0.176 RESID 25 (I): 3.546 -0.192 0.030 2.492 -0.989 0.324 RESID 26 (G): 4.270 ----- 1.211 -0.084 ----- 0.172 RESID 27 (P): ----- -0.067 0.312 0.632 -0.109 ----- RESID 28 (E): -0.202 0.037 0.024 -0.154 -0.589 ----- RESID 29 (L): 7.291 -0.380 0.759 1.188 0.547 0.434 RESID 30 (V): -1.539 -0.349 -1.318 0.366 -0.977 0.073 RESID 31 (T): 3.074 -0.334 -0.548 0.874 -0.775 -0.942 RESID 32 (L): 1.026 0.072 -0.463 -0.274 0.920 -0.123 RESID 33 (H): -4.957 -0.504 -1.844 0.701 1.929 0.004 RESID 34 (N): 1.657 -0.363 2.249 -0.241 0.345 0.812 RESID 35 (L): 2.626 0.144 -0.702 0.314 1.338 0.184 RESID 36 (K): 2.139 -0.290 -0.488 1.120 0.186 ----- RESID 37 (D): -0.381 0.008 -0.572 0.163 1.160 ----- RESID 38 (D): 0.072 0.001 -1.062 -1.420 0.096 ----- RESID 39 (S): -3.151 -0.043 0.573 -2.017 1.456 -0.333 RESID 40 (P): ----- -0.489 -1.610 -1.111 -0.398 ----- RESID 41 (K): 1.569 -0.241 0.972 -0.463 0.652 ----- RESID 42 (L): -2.342 0.205 0.672 -0.090 0.895 0.079 RESID 43 (M): 2.738 -0.227 0.728 1.754 0.673 0.245 RESID 44 (E): -5.521 -0.245 -1.200 0.903 0.204 ----- RESID 45 (Q): -2.229 0.262 -0.762 -1.258 -0.177 0.218 RESID 46 (Y): 0.170 0.257 -0.941 1.440 3.266 -0.135 RESID 47 (D): -1.176 0.098 -0.159 -0.238 1.212 ----- RESID 48 (V): 1.213 0.181 -0.164 -1.574 2.539 -0.296 RESID 49 (L): 0.530 0.486 -0.243 -1.980 0.154 0.566 RESID 50 (I): -3.461 1.295 1.057 -1.611 0.905 -0.034 RESID 51 (L): -1.389 2.111 -1.291 -0.312 0.350 0.613 RESID 52 (G): -2.698 ----- 2.574 0.490 ----- 0.624 RESID 53 (I): 0.152 -0.671 1.435 -2.200 0.509 0.182 RESID 54 (P): ----- 0.575 -1.608 -2.200 0.730 ----- RESID 55 (T): 5.716 0.486 0.279 -0.532 1.699 -0.246 RESID 56 (W): 2.320 ----- ----- -1.682 ----- 0.770 RESID 58 (F): ----- 0.709 2.982 -2.674 3.236 ----- RESID 59 (G): 4.838 ----- ----- 1.149 ----- 0.774 RESID 60 (E): ----- ----- 0.050 ----- ----- ----- RESID 61 (I): 0.678 0.644 ----- -0.161 1.335 0.297 RESID 62 (Q): ----- ----- ----- ----- 1.075 ----- RESID 63 (E): ----- 0.019 -1.079 0.543 0.136 ----- RESID 64 (D): 1.591 0.017 1.261 0.888 0.156 ----- RESID 65 (W): -0.882 -0.349 0.467 1.085 -1.309 -0.497 RESID 66 (E): -0.442 -0.428 0.271 0.467 -0.533 ----- RESID 67 (A): -2.065 0.058 0.643 -0.351 -0.249 -0.741 RESID 68 (V): -2.411 0.295 -0.304 -2.311 -0.168 -0.514 RESID 69 (W): 1.625 -0.318 2.010 -1.026 2.046 0.230 RESID 70 (D): -1.267 -0.126 0.293 -0.357 -1.481 ----- RESID 71 (Q): 2.553 -0.103 0.639 0.158 -0.740 -0.084 RESID 72 (L): -3.120 -0.185 -0.548 0.021 0.388 -0.256 RESID 73 (D): -4.280 -0.240 0.605 0.574 -0.732 ----- RESID 74 (D): -1.863 0.143 -0.522 -0.967 0.388 ----- RESID 75 (L): -1.481 0.105 0.292 -0.377 1.033 -0.303 RESID 76 (N): 3.729 0.173 0.124 -1.400 -1.298 0.790 RESID 77 (L): -0.172 -0.176 -1.408 -1.918 0.120 0.416 RESID 78 (E): -0.579 -0.343 0.637 0.709 -0.037 ----- RESID 79 (G): 0.254 ----- 0.419 0.059 ----- -0.140 RESID 80 (K): -0.182 0.035 -0.830 0.716 -0.685 ----- RESID 81 (I): -0.138 0.302 -0.645 -1.770 0.484 -0.762 RESID 82 (V): 1.622 0.166 -1.460 -0.331 -1.047 -0.141 RESID 83 (A): 3.265 -0.494 -0.348 0.895 0.830 0.581 RESID 84 (L): 3.897 0.125 0.025 -0.811 -1.391 1.298 RESID 85 (Y): -2.310 0.050 -0.483 -0.162 2.260 1.113 RESID 86 (G): 0.826 ----- -1.112 -0.638 ----- 1.057 RESID 87 (L): 4.644 0.295 1.896 0.222 1.640 -1.909 RESID 88 (G): 3.096 ----- -0.035 2.666 ----- -0.147 RESID 89 (D): 3.484 0.073 -0.219 -1.130 -1.148 ----- RESID 90 (Q): 0.056 -0.819 -2.186 0.956 0.033 -0.366 RESID 91 (L): -1.547 0.162 1.480 0.195 -0.763 -1.266 RESID 92 (G): 5.853 ----- -1.067 0.665 ----- 0.539 RESID 93 (Y): -5.255 0.500 1.855 1.635 2.964 -1.185 RESID 94 (G): 4.113 ----- 2.534 3.135 ----- 0.286 RESID 95 (E): 3.980 -0.288 -1.818 0.381 -2.227 ----- RESID 96 (W): 1.025 0.318 0.372 2.212 0.382 0.364 RESID 97 (F): 0.287 0.388 ----- -2.095 1.711 -1.260 RESID 98 (L): ----- -0.256 -0.852 0.687 -0.848 -0.164 RESID 99 (D): 2.449 -0.424 1.950 1.648 -0.865 ----- RESID 100 (A): -1.285 -0.308 -0.468 0.688 1.083 0.883 RESID 101 (L): -0.433 -0.476 -0.030 -0.529 1.166 -1.545 RESID 102 (G): -2.700 ----- -0.093 0.446 ----- -0.084 RESID 103 (M): -1.182 -0.145 1.176 -0.223 -0.532 0.865 RESID 104 (L): 3.276 -0.062 -0.974 1.094 0.417 0.356 RESID 105 (H): -0.628 -0.362 0.670 0.219 -1.154 -0.579 RESID 106 (D): 0.457 -0.087 0.941 0.572 -0.657 ----- RESID 107 (K): 3.066 -0.024 0.308 -0.309 -0.742 ----- RESID 108 (L): -1.221 -0.391 0.815 0.482 -0.688 0.438 RESID 109 (S): 0.900 0.015 -0.109 0.822 -0.492 0.368 RESID 110 (T): 0.496 0.291 0.156 -1.605 -0.083 -0.841 RESID 111 (K): -0.607 0.109 0.226 -0.010 -1.480 ----- RESID 112 (G): -0.467 ----- 1.978 1.614 ----- 0.817 RESID 113 (V): -1.117 0.161 -0.273 -1.359 0.542 -0.205 RESID 114 (K): 1.407 0.078 0.148 0.150 -0.215 ----- RESID 115 (F): -1.420 0.391 1.584 0.861 0.890 -0.177 RESID 116 (V): 0.261 0.189 -0.338 -0.990 -0.523 0.018 RESID 117 (G): -1.663 ----- 1.156 1.954 ----- 0.415 RESID 118 (Y): 1.192 0.113 1.527 -2.191 -2.858 1.077 RESID 119 (W): 5.915 0.865 -1.206 -1.300 3.052 -0.228 RESID 120 (P): ----- 0.247 0.131 0.838 -0.400 ----- RESID 121 (T): -3.200 0.459 0.711 -1.480 1.142 -0.564 RESID 122 (E): 1.374 0.046 0.378 0.194 0.420 ----- RESID 123 (G): 2.595 ----- -1.020 0.137 ----- 0.303 RESID 124 (Y): -1.916 0.707 -0.387 -1.126 1.703 -0.142 RESID 125 (E): 0.621 0.050 -2.340 -0.016 1.425 ----- RESID 126 (F): -1.022 -0.124 0.027 -0.154 -0.351 -0.266 RESID 127 (T): -7.362 0.184 0.250 -0.012 1.166 -1.611 RESID 128 (S): -1.853 -0.125 1.406 -0.702 1.222 -0.520 RESID 129 (P): ----- 0.246 0.303 -1.807 0.010 ----- RESID 130 (K): 2.295 0.054 1.090 1.029 -0.588 ----- RESID 131 (P): ----- 0.067 -1.816 0.555 -0.122 ----- RESID 132 (V): 1.616 0.005 0.977 0.739 -0.817 -0.862 RESID 133 (I): 8.454 -0.138 0.760 0.729 1.054 0.562 RESID 134 (A): -0.287 0.040 1.058 -0.305 -0.109 -0.030 RESID 135 (D): 0.341 -0.049 -0.484 0.552 -0.182 ----- RESID 136 (G): 0.516 ----- -0.354 -0.104 ----- -0.245 RESID 137 (Q): -0.529 -0.406 1.425 0.790 0.307 -0.058 RESID 138 (L): -0.503 0.141 0.866 0.638 0.901 0.078 RESID 139 (F): -1.916 0.606 0.772 -1.334 4.396 1.022 RESID 140 (V): -7.479 -0.135 -2.462 -1.746 -0.823 -0.962 RESID 141 (G): 0.700 ----- -1.449 1.155 ----- -0.347 RESID 142 (L): -3.668 0.701 ----- 0.489 -4.535 -0.780 RESID 143 (A): ----- 0.240 -0.194 -0.458 5.139 ----- RESID 144 (L): 0.588 0.538 -0.340 -1.408 1.918 0.999 RESID 145 (D): -1.848 0.430 0.425 0.238 0.490 ----- RESID 147 (T): ----- -0.044 -0.651 0.754 0.871 0.939 RESID 148 (N): -2.621 0.211 0.723 -1.228 1.555 0.278 RESID 149 (Q): 0.829 0.473 2.292 -1.447 1.283 -0.170 RESID 150 (Y): -0.195 0.648 2.156 -3.196 1.654 0.251 RESID 151 (D): 1.703 ----- ----- 1.209 1.642 ----- RESID 152 (L): ----- 0.122 0.633 0.335 0.563 ----- RESID 153 (S): -0.739 -0.069 ----- 1.512 0.420 -0.379 RESID 154 (D): 0.237 -0.081 ----- 1.860 -0.804 ----- RESID 155 (E): ----- 0.114 0.494 -0.178 -0.072 ----- RESID 156 (R): 2.518 -0.074 -2.212 0.728 0.839 ----- RESID 157 (I): -2.413 -0.323 0.879 1.211 0.547 0.461 RESID 158 (Q): -0.898 0.054 0.444 1.366 0.194 -0.298 RESID 159 (S): 0.311 0.177 0.587 2.404 0.646 -0.045 RESID 160 (W): 1.739 0.061 0.269 0.736 -0.019 1.491 RESID 161 (C): -2.396 0.169 -0.810 0.515 0.573 -0.278 RESID 162 (E): -1.357 0.084 -0.017 0.313 0.266 ----- RESID 163 (Q): 1.070 0.176 1.216 0.778 0.172 0.315 RESID 164 (I): -1.887 0.477 1.029 1.829 0.322 0.783 RESID 165 (L): 3.677 0.058 2.300 0.127 -0.216 0.192 RESID 166 (N): 1.853 0.318 -1.414 -0.597 0.041 -0.204 RESID 167 (E): 1.073 -0.233 2.576 1.550 1.278 ----- RESID 168 (M): 2.044 -0.810 -1.224 1.270 0.482 0.556 RESID 169 (A): -1.550 -0.010 1.117 0.601 -0.742 -0.334 RESID 170 (E): -0.776 0.235 -0.051 -0.610 0.777 ----- RESID 171 (H): 1.901 0.107 -0.091 -0.083 0.850 0.539 RESID 172 (Y): 2.754 -0.031 -1.703 0.949 -0.047 -0.072 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 145 Average Difference: -0.346 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 173 Average Difference: -0.053 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 153 Average Difference: -0.071 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 160 Average Difference: -0.031 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 143 Average Difference: -0.320 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 113 Average Difference: -0.037 +/- 0.655 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 118.678 4.288 RESID 2 (N): HA 5.175 5.175 5.151 0.024 RESID 2 (N): C 175.200 175.200 174.040 1.160 RESID 2 (N): CA 52.920 52.920 52.692 0.228 RESID 2 (N): CB 40.000 40.000 41.615 -1.615 RESID 2 (N): H 9.392 9.392 8.313 1.079 RESID 3 (M): N 120.660 120.660 120.788 -0.128 RESID 3 (M): HA 5.565 5.565 5.109 0.456 RESID 3 (M): C 174.200 174.200 175.233 -1.033 RESID 3 (M): CA 54.550 54.550 54.113 0.437 RESID 3 (M): CB 34.100 34.100 35.719 -1.619 RESID 3 (M): H 8.745 8.745 8.701 0.044 RESID 4 (G): N 115.792 115.792 109.648 6.144 RESID 4 (G): C 170.444 170.444 172.023 -1.579 RESID 4 (G): CA 42.887 42.887 43.159 -0.272 RESID 4 (G): H 8.989 8.989 8.845 0.144 RESID 5 (L): N 131.175 131.175 124.658 6.517 RESID 5 (L): HA 6.322 6.322 5.385 0.937 RESID 5 (L): C 175.700 175.700 174.726 0.974 RESID 5 (L): CA 53.320 53.320 53.786 -0.466 RESID 5 (L): CB 44.700 44.700 44.018 0.682 RESID 5 (L): H 8.917 8.917 8.121 0.796 RESID 6 (F): N 125.990 125.990 125.172 0.818 RESID 6 (F): HA 5.738 5.738 5.703 0.035 RESID 6 (F): C 174.358 174.358 173.426 0.932 RESID 6 (F): CA 55.480 55.480 55.016 0.464 RESID 6 (F): CB 41.050 41.050 41.640 -0.590 RESID 6 (F): H 9.225 9.225 9.418 -0.193 RESID 7 (Y): N 118.040 118.040 118.361 -0.321 RESID 7 (Y): HA 5.929 5.929 5.522 0.407 RESID 7 (Y): C 171.690 171.690 174.153 -2.463 RESID 7 (Y): CA 55.460 55.460 56.389 -0.929 RESID 7 (Y): CB 40.800 40.800 40.532 0.268 RESID 7 (Y): H 8.235 8.235 8.018 0.217 RESID 8 (G): N 106.640 106.640 107.093 -0.453 RESID 8 (G): C 171.682 171.682 174.104 -2.422 RESID 8 (G): CA 44.050 44.050 43.819 0.231 RESID 8 (G): H 6.996 6.996 8.707 -1.711 RESID 9 (S): N 118.164 118.164 115.063 3.101 RESID 9 (S): C 174.560 174.560 174.911 -0.351 RESID 9 (S): CA 57.140 57.140 60.772 -3.632 RESID 9 (S): H 9.680 9.680 9.040 0.640 RESID 17 (A): HA 3.630 3.630 3.930 -0.300 RESID 17 (A): C 177.740 177.740 179.273 -1.533 RESID 17 (A): CA 54.900 54.900 54.961 -0.061 RESID 17 (A): CB 17.790 17.790 17.670 0.120 RESID 17 (A): H 8.055 8.055 7.407 0.648 RESID 18 (A): N 120.026 120.026 121.423 -1.397 RESID 18 (A): HA 3.713 3.713 3.848 -0.135 RESID 18 (A): C 179.040 179.040 179.620 -0.580 RESID 18 (A): CA 54.860 54.860 55.014 -0.154 RESID 18 (A): CB 18.200 18.200 17.871 0.329 RESID 18 (A): H 7.015 7.015 8.172 -1.157 RESID 19 (E): N 116.656 116.656 118.382 -1.726 RESID 19 (E): HA 3.580 3.580 3.964 -0.384 RESID 19 (E): C 178.487 178.487 179.509 -1.022 RESID 19 (E): CA 59.670 59.670 59.679 -0.009 RESID 19 (E): CB 29.400 29.400 29.592 -0.192 RESID 20 (K): N 120.100 120.100 120.277 -0.177 RESID 20 (K): HA 4.346 4.346 4.070 0.276 RESID 20 (K): C 175.330 175.330 179.036 -3.706 RESID 20 (K): CA 57.100 57.100 59.340 -2.240 RESID 20 (K): CB 33.000 33.000 32.495 0.506 RESID 21 (I): HA 3.465 3.465 3.723 -0.258 RESID 21 (I): C 177.680 177.680 178.000 -0.320 RESID 21 (I): CA 65.640 65.640 65.552 0.089 RESID 21 (I): CB 38.030 38.030 38.000 0.030 RESID 21 (I): H 8.220 8.220 8.602 -0.382 RESID 22 (R): N 119.433 119.433 118.457 0.976 RESID 22 (R): HA 3.550 3.550 4.038 -0.488 RESID 22 (R): C 177.268 177.268 178.261 -0.993 RESID 22 (R): CA 59.760 59.760 58.752 1.008 RESID 22 (R): CB 28.900 28.900 29.020 -0.120 RESID 23 (D): N 118.945 118.945 119.986 -1.041 RESID 23 (D): HA 4.342 4.342 4.434 -0.092 RESID 23 (D): C 178.470 178.470 178.589 -0.119 RESID 23 (D): CA 57.450 57.450 57.178 0.272 RESID 23 (D): CB 40.370 40.370 40.912 -0.542 RESID 24 (I): N 121.200 121.200 119.233 1.967 RESID 24 (I): HA 3.734 3.734 3.814 -0.080 RESID 24 (I): C 178.297 178.297 177.944 0.353 RESID 24 (I): CA 64.500 64.500 64.558 -0.059 RESID 24 (I): CB 38.740 38.740 38.529 0.211 RESID 24 (I): H 8.160 8.160 7.995 0.165 RESID 25 (I): N 121.166 121.166 117.643 3.523 RESID 25 (I): HA 3.643 3.643 3.854 -0.211 RESID 25 (I): C 176.825 176.825 176.741 0.084 RESID 25 (I): CA 65.890 65.890 63.313 2.576 RESID 25 (I): CB 37.750 37.750 38.788 -1.038 RESID 25 (I): H 8.480 8.480 8.080 0.400 RESID 26 (G): N 109.050 109.050 104.787 4.263 RESID 26 (G): C 173.800 173.800 172.610 1.190 RESID 26 (G): CA 44.400 44.400 44.505 -0.105 RESID 26 (G): H 7.945 7.945 7.763 0.182 RESID 27 (P): HA 4.363 4.363 4.365 -0.002 RESID 27 (P): C 177.157 177.157 177.803 -0.646 RESID 27 (P): CA 64.530 64.530 64.143 0.387 RESID 27 (P): CB 32.000 32.000 31.993 0.007 RESID 28 (E): N 116.510 116.510 117.839 -1.329 RESID 28 (E): HA 4.260 4.260 4.215 0.045 RESID 28 (E): C 177.000 177.000 176.844 0.156 RESID 28 (E): CA 57.680 57.680 58.276 -0.596 RESID 28 (E): CB 28.620 28.620 28.893 -0.273 RESID 29 (L): N 120.334 120.334 112.641 7.693 RESID 29 (L): HA 4.650 4.650 4.939 -0.289 RESID 29 (L): C 175.676 175.676 174.876 0.800 RESID 29 (L): CA 55.924 55.924 54.845 1.079 RESID 29 (L): CB 44.880 44.880 44.325 0.555 RESID 29 (L): H 7.924 7.924 7.520 0.404 RESID 30 (V): N 118.900 118.900 120.107 -1.207 RESID 30 (V): HA 4.639 4.639 4.973 -0.334 RESID 30 (V): C 174.368 174.368 175.737 -1.369 RESID 30 (V): CA 61.110 61.110 60.242 0.868 RESID 30 (V): CB 34.500 34.500 35.131 -0.631 RESID 30 (V): H 7.486 7.486 7.405 0.081 RESID 31 (T): N 124.000 124.000 120.498 3.502 RESID 31 (T): HA 4.331 4.331 4.640 -0.309 RESID 31 (T): C 172.670 172.670 173.220 -0.550 RESID 31 (T): CA 61.784 61.784 60.805 0.979 RESID 31 (T): CB 70.483 70.483 71.220 -0.737 RESID 31 (T): H 7.947 7.947 8.863 -0.915 RESID 32 (L): N 127.408 127.408 126.825 0.583 RESID 32 (L): HA 4.637 4.637 4.448 0.189 RESID 32 (L): C 176.425 176.425 176.893 -0.468 RESID 32 (L): CA 54.760 54.760 55.444 -0.685 RESID 32 (L): CB 43.809 43.809 42.934 0.875 RESID 32 (L): H 8.614 8.614 8.738 -0.124 RESID 33 (H): N 120.230 120.230 124.542 -4.312 RESID 33 (H): HA 4.420 4.420 4.814 -0.394 RESID 33 (H): C 171.914 171.914 173.694 -1.780 RESID 33 (H): CA 55.300 55.300 54.351 0.949 RESID 33 (H): CB 32.050 32.050 30.509 1.541 RESID 33 (H): H 9.130 9.130 9.153 -0.023 RESID 34 (N): N 123.987 123.987 120.834 3.153 RESID 34 (N): HA 3.600 3.600 3.812 -0.212 RESID 34 (N): C 177.930 177.930 175.211 2.719 RESID 34 (N): CA 51.730 51.730 53.852 -2.122 RESID 34 (N): CB 38.747 38.747 38.605 0.142 RESID 34 (N): H 8.759 8.759 8.558 0.201 RESID 35 (L): N 128.751 128.751 124.589 4.162 RESID 35 (L): HA 4.290 4.290 4.182 0.108 RESID 35 (L): C 177.363 177.363 178.028 -0.665 RESID 35 (L): CA 56.550 56.550 56.243 0.307 RESID 35 (L): CB 42.762 42.762 41.912 0.850 RESID 35 (L): H 8.758 8.758 8.514 0.244 RESID 36 (K): N 120.870 120.870 118.547 2.323 RESID 36 (K): HA 3.933 3.933 4.097 -0.164 RESID 36 (K): C 176.540 176.540 177.369 -0.829 RESID 36 (K): CA 59.260 59.260 57.819 1.441 RESID 36 (K): CB 32.800 32.800 32.270 0.530 RESID 37 (D): N 115.288 115.288 117.340 -2.052 RESID 37 (D): HA 4.747 4.747 4.606 0.141 RESID 37 (D): C 175.500 175.500 176.389 -0.889 RESID 37 (D): CA 54.805 54.805 55.512 -0.707 RESID 37 (D): CB 44.650 44.650 42.253 2.397 RESID 38 (D): N 121.550 121.550 118.108 3.442 RESID 38 (D): HA 4.865 4.865 4.936 -0.071 RESID 38 (D): C 174.895 174.895 174.745 0.150 RESID 38 (D): CA 52.840 52.840 53.119 -0.279 RESID 38 (D): CB 42.240 42.240 44.300 -2.060 RESID 39 (S): N 115.170 115.170 116.777 -1.607 RESID 39 (S): HA 4.600 4.600 4.783 -0.183 RESID 39 (S): C 174.930 174.930 174.300 0.630 RESID 39 (S): CA 54.786 54.786 57.014 -2.228 RESID 39 (S): CB 64.840 64.840 63.346 1.494 RESID 39 (S): H 8.330 8.330 8.666 -0.336 RESID 40 (P): HA 4.000 4.000 4.496 -0.496 RESID 40 (P): C 176.620 176.620 177.872 -1.252 RESID 40 (P): CA 63.870 63.870 64.964 -1.094 RESID 40 (P): CB 31.360 31.360 31.776 -0.416 RESID 41 (K): N 120.913 120.913 117.782 3.131 RESID 41 (K): HA 3.896 3.896 4.161 -0.265 RESID 41 (K): C 179.580 179.580 178.406 1.174 RESID 41 (K): CA 58.000 58.000 57.713 0.287 RESID 41 (K): CB 32.100 32.100 31.151 0.949 RESID 42 (L): N 118.206 118.206 120.633 -2.427 RESID 42 (L): HA 4.025 4.025 3.857 0.168 RESID 42 (L): C 178.630 178.630 178.165 0.465 RESID 42 (L): CA 57.030 57.030 56.778 0.252 RESID 42 (L): CB 41.820 41.820 40.584 1.236 RESID 42 (L): H 7.598 7.598 7.504 0.094 RESID 43 (M): N 118.913 118.913 116.663 2.250 RESID 43 (M): HA 3.760 3.760 4.027 -0.267 RESID 43 (M): C 177.710 177.710 177.839 -0.129 RESID 43 (M): CA 59.864 59.864 58.329 1.535 RESID 43 (M): CB 32.680 32.680 31.867 0.813 RESID 43 (M): H 8.180 8.180 7.899 0.281 RESID 44 (E): N 110.906 110.906 118.116 -7.210 RESID 44 (E): HA 3.732 3.732 4.153 -0.421 RESID 44 (E): C 178.120 178.120 178.892 -0.772 RESID 44 (E): CA 59.450 59.450 58.772 0.678 RESID 44 (E): CB 29.800 29.800 29.415 0.385 RESID 45 (Q): N 115.770 115.770 117.309 -1.539 RESID 45 (Q): HA 4.190 4.190 3.969 0.221 RESID 45 (Q): C 175.480 175.480 176.612 -1.132 RESID 45 (Q): CA 56.100 56.100 57.291 -1.191 RESID 45 (Q): CB 28.490 28.490 28.844 -0.354 RESID 45 (Q): H 7.517 7.517 7.165 0.352 RESID 46 (Y): N 117.840 117.840 117.705 0.135 RESID 46 (Y): HA 4.660 4.660 4.365 0.295 RESID 46 (Y): C 175.480 175.480 176.366 -0.886 RESID 46 (Y): CA 58.827 58.827 57.343 1.484 RESID 46 (Y): CB 41.720 41.720 38.467 3.253 RESID 46 (Y): H 6.955 6.955 6.998 -0.043 RESID 47 (D): N 121.540 121.540 121.675 -0.135 RESID 47 (D): HA 4.696 4.696 4.592 0.104 RESID 47 (D): C 175.677 175.677 175.584 0.093 RESID 47 (D): CA 56.812 56.812 56.536 0.276 RESID 47 (D): CB 42.978 42.978 41.592 1.386 RESID 48 (V): N 118.666 118.666 116.481 2.185 RESID 48 (V): HA 5.057 5.057 5.088 -0.031 RESID 48 (V): C 174.180 174.180 174.250 -0.070 RESID 48 (V): CA 60.000 60.000 60.006 -0.006 RESID 48 (V): CB 36.200 36.200 34.172 2.028 RESID 48 (V): H 7.631 7.631 7.874 -0.243 RESID 49 (L): N 128.300 128.300 128.055 0.245 RESID 49 (L): HA 5.600 5.600 5.117 0.483 RESID 49 (L): C 174.810 174.810 174.882 -0.072 RESID 49 (L): CA 52.230 52.230 54.127 -1.897 RESID 49 (L): CB 45.400 45.400 45.416 -0.016 RESID 49 (L): H 9.469 9.469 8.812 0.657 RESID 50 (I): N 124.400 124.400 127.021 -2.621 RESID 50 (I): HA 5.650 5.650 4.688 0.962 RESID 50 (I): C 175.286 175.286 174.305 0.981 RESID 50 (I): CA 59.900 59.900 61.285 -1.385 RESID 50 (I): CB 40.200 40.200 39.702 0.498 RESID 50 (I): H 9.213 9.213 9.232 -0.019 RESID 51 (L): N 127.410 127.410 129.306 -1.896 RESID 51 (L): HA 6.070 6.070 4.441 1.629 RESID 51 (L): C 174.540 174.540 174.465 0.075 RESID 51 (L): CA 52.950 52.950 52.595 0.355 RESID 51 (L): CB 43.190 43.190 44.856 -1.666 RESID 51 (L): H 9.256 9.256 8.929 0.327 RESID 52 (G): N 108.290 108.290 113.242 -4.952 RESID 52 (G): C 174.330 174.330 171.454 2.876 RESID 52 (G): CA 44.040 44.040 43.134 0.906 RESID 52 (G): H 8.949 8.949 8.480 0.469 RESID 53 (I): N 124.912 124.912 120.743 4.169 RESID 53 (I): HA 4.175 4.175 4.515 -0.340 RESID 53 (I): C 174.470 174.470 173.055 1.415 RESID 53 (I): CA 55.850 55.850 57.438 -1.588 RESID 53 (I): CB 42.800 42.800 42.166 0.634 RESID 53 (I): H 8.612 8.612 7.383 1.229 RESID 54 (P): HA 4.812 4.812 4.833 -0.021 RESID 54 (P): C 174.565 174.565 176.802 -2.237 RESID 54 (P): CA 61.850 61.850 62.367 -0.517 RESID 54 (P): CB 32.400 32.400 30.809 1.591 RESID 55 (T): N 116.040 116.040 118.400 -2.360 RESID 55 (T): HA 4.522 4.522 3.950 0.572 RESID 55 (T): C 173.990 173.990 175.766 -1.776 RESID 55 (T): CA 62.845 62.845 65.994 -3.149 RESID 55 (T): CB 70.795 70.795 68.930 1.865 RESID 55 (T): H 7.663 7.663 8.012 -0.349 RESID 56 (W): N 130.540 130.540 121.333 9.207 RESID 56 (W): CA 54.800 54.800 60.229 -5.429 RESID 56 (W): H 9.075 9.075 8.349 0.726 RESID 58 (F): HA 4.540 4.540 4.524 0.016 RESID 58 (F): C 177.070 177.070 175.683 1.387 RESID 58 (F): CA 55.460 55.460 57.272 -1.812 RESID 58 (F): CB 41.200 41.200 40.112 1.088 RESID 59 (G): N 109.796 109.796 110.012 -0.216 RESID 59 (G): CA 45.763 45.763 45.635 0.129 RESID 59 (G): H 8.392 8.392 8.348 0.044 RESID 60 (E): C 175.660 175.660 175.690 -0.030 RESID 61 (I): N 122.380 122.380 121.792 0.588 RESID 61 (I): HA 4.440 4.440 3.538 0.902 RESID 61 (I): CA 62.100 62.100 61.289 0.811 RESID 61 (I): CB 38.750 38.750 37.436 1.314 RESID 61 (I): H 8.436 8.436 8.051 0.385 RESID 62 (Q): CB 30.570 30.570 29.864 0.706 RESID 63 (E): HA 4.030 4.030 3.964 0.066 RESID 63 (E): C 177.134 177.134 177.890 -0.756 RESID 63 (E): CA 60.520 60.520 59.964 0.556 RESID 63 (E): CB 29.650 29.650 29.685 -0.035 RESID 64 (D): N 119.630 119.630 118.218 1.412 RESID 64 (D): HA 4.592 4.592 4.470 0.122 RESID 64 (D): C 178.680 178.680 177.141 1.539 RESID 64 (D): CA 57.823 57.823 56.798 1.025 RESID 64 (D): CB 41.100 41.100 40.435 0.665 RESID 65 (W): N 120.535 120.535 120.019 0.516 RESID 65 (W): HA 4.325 4.325 4.747 -0.422 RESID 65 (W): C 178.684 178.684 177.651 1.033 RESID 65 (W): CA 60.500 60.500 59.034 1.466 RESID 65 (W): CB 30.100 30.100 31.925 -1.825 RESID 65 (W): H 7.416 7.416 7.663 -0.247 RESID 66 (E): N 120.760 120.760 120.789 -0.029 RESID 66 (E): HA 3.820 3.820 4.229 -0.409 RESID 66 (E): C 178.860 178.860 178.924 -0.064 RESID 66 (E): CA 60.100 60.100 59.819 0.281 RESID 66 (E): CB 29.010 29.010 29.615 -0.605 RESID 67 (A): N 118.972 118.972 121.599 -2.627 RESID 67 (A): HA 4.247 4.247 4.203 0.044 RESID 67 (A): C 179.610 179.610 178.909 0.701 RESID 67 (A): CA 54.600 54.600 54.889 -0.289 RESID 67 (A): CB 18.788 18.788 18.883 -0.095 RESID 67 (A): H 7.690 7.690 8.352 -0.662 RESID 68 (V): N 107.530 107.530 110.955 -3.425 RESID 68 (V): HA 4.710 4.710 4.354 0.356 RESID 68 (V): C 176.800 176.800 177.261 -0.461 RESID 68 (V): CA 60.060 60.060 62.583 -2.523 RESID 68 (V): CB 32.600 32.600 32.489 0.111 RESID 68 (V): H 7.240 7.240 7.496 -0.256 RESID 69 (W): N 126.960 126.960 125.650 1.310 RESID 69 (W): HA 4.182 4.182 4.108 0.074 RESID 69 (W): C 178.640 178.640 176.799 1.841 RESID 69 (W): CA 61.300 61.300 62.656 -1.356 RESID 69 (W): CB 31.570 31.570 29.436 2.134 RESID 69 (W): H 7.810 7.810 8.253 -0.443 RESID 70 (D): N 114.644 114.644 116.560 -1.916 RESID 70 (D): HA 4.519 4.519 4.163 0.356 RESID 70 (D): C 178.685 178.685 178.045 0.640 RESID 70 (D): CA 56.000 56.000 56.358 -0.357 RESID 70 (D): CB 39.810 39.810 40.980 -1.170 RESID 71 (Q): N 120.100 120.100 117.028 3.072 RESID 71 (Q): HA 4.190 4.190 4.243 -0.053 RESID 71 (Q): C 178.870 178.870 177.755 1.115 RESID 71 (Q): CA 57.617 57.617 56.911 0.706 RESID 71 (Q): CB 28.820 28.820 29.607 -0.787 RESID 71 (Q): H 7.980 7.980 7.922 0.058 RESID 72 (L): N 117.535 117.535 119.413 -1.878 RESID 72 (L): HA 3.797 3.797 3.941 -0.144 RESID 72 (L): C 178.308 178.308 178.086 0.222 RESID 72 (L): CA 57.340 57.340 57.254 0.086 RESID 72 (L): CB 41.700 41.700 41.620 0.080 RESID 72 (L): H 7.435 7.435 7.745 -0.310 RESID 73 (D): N 115.534 115.534 117.407 -1.873 RESID 73 (D): HA 4.150 4.150 4.401 -0.251 RESID 73 (D): C 177.553 177.553 176.821 0.732 RESID 73 (D): CA 57.350 57.350 56.305 1.045 RESID 73 (D): CB 40.040 40.040 41.604 -1.564 RESID 74 (D): N 117.300 117.300 120.242 -2.942 RESID 74 (D): HA 4.706 4.706 4.459 0.247 RESID 74 (D): C 176.424 176.424 177.333 -0.909 RESID 74 (D): CA 54.170 54.170 55.712 -1.542 RESID 74 (D): CB 41.820 41.820 41.297 0.523 RESID 75 (L): N 118.500 118.500 120.642 -2.142 RESID 75 (L): HA 4.295 4.295 4.132 0.163 RESID 75 (L): C 176.800 176.800 176.462 0.338 RESID 75 (L): CA 54.400 54.400 55.148 -0.748 RESID 75 (L): CB 43.280 43.280 41.461 1.819 RESID 75 (L): H 6.966 6.966 7.429 -0.463 RESID 76 (N): N 123.040 123.040 121.174 1.866 RESID 76 (N): HA 4.862 4.862 4.806 0.056 RESID 76 (N): C 174.927 174.927 174.654 0.273 RESID 76 (N): CA 51.881 51.881 53.413 -1.532 RESID 76 (N): CB 37.510 37.510 39.015 -1.505 RESID 76 (N): H 9.882 9.882 9.029 0.853 RESID 77 (L): N 123.614 123.614 123.178 0.436 RESID 77 (L): HA 4.370 4.370 4.583 -0.213 RESID 77 (L): C 175.110 175.110 176.192 -1.082 RESID 77 (L): CA 52.200 52.200 54.036 -1.836 RESID 77 (L): CB 42.786 42.786 43.035 -0.249 RESID 77 (L): H 8.700 8.700 8.052 0.648 RESID 78 (E): N 120.822 120.822 121.598 -0.776 RESID 78 (E): HA 3.900 3.900 4.469 -0.569 RESID 78 (E): C 178.670 178.670 178.192 0.478 RESID 78 (E): CA 58.700 58.700 57.699 1.001 RESID 78 (E): CB 29.467 29.467 28.889 0.578 RESID 79 (G): N 113.160 113.160 113.316 -0.156 RESID 79 (G): C 174.523 174.523 173.848 0.675 RESID 79 (G): CA 45.420 45.420 45.600 -0.180 RESID 79 (G): H 8.450 8.450 8.370 0.080 RESID 80 (K): N 120.283 120.283 119.653 0.630 RESID 80 (K): HA 4.358 4.358 4.379 -0.021 RESID 80 (K): C 175.304 175.304 176.048 -0.744 RESID 80 (K): CA 56.890 56.890 55.759 1.131 RESID 80 (K): CB 33.120 33.120 33.881 -0.761 RESID 81 (I): N 122.288 122.288 120.493 1.795 RESID 81 (I): HA 4.806 4.806 4.350 0.456 RESID 81 (I): C 174.750 174.750 175.284 -0.534 RESID 81 (I): CA 59.820 59.820 61.414 -1.594 RESID 81 (I): CB 38.850 38.850 38.393 0.457 RESID 81 (I): H 7.405 7.405 8.293 -0.888 RESID 82 (V): N 127.793 127.793 124.599 3.194 RESID 82 (V): HA 5.280 5.280 5.219 0.061 RESID 82 (V): C 172.680 172.680 174.139 -1.459 RESID 82 (V): CA 60.100 60.100 60.177 -0.077 RESID 82 (V): CB 35.280 35.280 36.616 -1.336 RESID 82 (V): H 8.800 8.800 9.032 -0.232 RESID 83 (A): N 130.911 130.911 127.143 3.768 RESID 83 (A): HA 5.389 5.389 5.559 -0.170 RESID 83 (A): C 175.870 175.870 175.809 0.061 RESID 83 (A): CA 50.000 50.000 49.901 0.099 RESID 83 (A): CB 23.722 23.722 23.069 0.653 RESID 83 (A): H 9.252 9.252 8.846 0.406 RESID 84 (L): N 124.269 124.269 122.790 1.479 RESID 84 (L): HA 5.508 5.508 5.449 0.059 RESID 84 (L): C 175.490 175.490 175.783 -0.293 RESID 84 (L): CA 53.670 53.670 54.533 -0.863 RESID 84 (L): CB 45.000 45.000 46.172 -1.172 RESID 84 (L): H 10.378 10.378 9.208 1.170 RESID 85 (Y): N 115.826 115.826 118.713 -2.887 RESID 85 (Y): HA 4.950 4.950 5.292 -0.342 RESID 85 (Y): C 172.661 172.661 173.745 -1.084 RESID 85 (Y): CA 55.853 55.853 55.637 0.216 RESID 85 (Y): CB 43.200 43.200 41.476 1.724 RESID 85 (Y): H 9.200 9.200 8.753 0.447 RESID 86 (G): N 106.802 106.802 105.368 1.434 RESID 86 (G): C 170.348 170.348 171.035 -0.687 RESID 86 (G): CA 44.687 44.687 44.639 0.048 RESID 86 (G): H 8.752 8.752 8.467 0.285 RESID 87 (L): N 120.860 120.860 120.412 0.448 RESID 87 (L): HA 5.476 5.476 5.021 0.455 RESID 87 (L): C 177.720 177.720 175.433 2.287 RESID 87 (L): CA 52.630 52.630 52.656 -0.026 RESID 87 (L): CB 45.900 45.900 45.175 0.725 RESID 87 (L): H 6.320 6.320 8.147 -1.827 RESID 88 (G): N 109.910 109.910 111.089 -1.179 RESID 88 (G): C 171.386 171.386 171.904 -0.518 RESID 88 (G): CA 45.710 45.710 44.340 1.371 RESID 88 (G): H 8.320 8.320 8.773 -0.453 RESID 89 (D): N 121.580 121.580 119.031 2.549 RESID 89 (D): HA 5.190 5.190 5.444 -0.254 RESID 89 (D): C 176.608 176.608 176.181 0.427 RESID 89 (D): CA 52.200 52.200 53.374 -1.174 RESID 89 (D): CB 41.900 41.900 42.778 -0.878 RESID 90 (Q): N 123.900 123.900 123.398 0.502 RESID 90 (Q): HA 3.645 3.645 4.171 -0.526 RESID 90 (Q): C 173.523 173.523 175.556 -2.033 RESID 90 (Q): CA 58.706 58.706 57.484 1.222 RESID 90 (Q): CB 28.800 28.800 29.205 -0.405 RESID 90 (Q): H 8.726 8.726 8.970 -0.244 RESID 91 (L): N 117.080 117.080 118.767 -1.687 RESID 91 (L): HA 4.470 4.470 4.417 0.053 RESID 91 (L): C 179.840 179.840 177.946 1.894 RESID 91 (L): CA 55.800 55.800 55.367 0.433 RESID 91 (L): CB 41.640 41.640 42.682 -1.042 RESID 91 (L): H 7.092 7.092 8.649 -1.557 RESID 92 (G): N 110.460 110.460 107.668 2.792 RESID 92 (G): C 174.824 174.824 174.744 0.080 RESID 92 (G): CA 46.390 46.390 47.356 -0.966 RESID 92 (G): H 9.243 9.243 8.533 0.710 RESID 93 (Y): N 118.140 118.140 118.587 -0.447 RESID 93 (Y): HA 5.173 5.173 4.302 0.871 RESID 93 (Y): C 177.805 177.805 176.551 1.254 RESID 93 (Y): CA 57.430 57.430 58.499 -1.069 RESID 93 (Y): CB 39.300 39.300 40.401 -1.101 RESID 93 (Y): H 7.252 7.252 7.582 -0.330 RESID 94 (G): N 112.455 112.455 108.592 3.863 RESID 94 (G): C 177.740 177.740 175.667 2.073 RESID 94 (G): CA 49.880 49.880 46.470 3.410 RESID 94 (G): H 8.154 8.154 8.125 0.029 RESID 95 (E): N 123.040 123.040 122.543 0.497 RESID 95 (E): HA 4.000 4.000 4.310 -0.310 RESID 95 (E): C 175.145 175.145 177.812 -2.667 RESID 95 (E): CA 57.950 57.950 58.507 -0.557 RESID 95 (E): CB 27.400 27.400 29.732 -2.332 RESID 96 (W): N 118.000 118.000 116.356 1.644 RESID 96 (W): HA 5.213 5.213 4.993 0.220 RESID 96 (W): C 176.616 176.616 176.279 0.337 RESID 96 (W): CA 57.120 57.120 54.772 2.349 RESID 96 (W): CB 29.970 29.970 28.603 1.367 RESID 96 (W): H 7.785 7.785 7.938 -0.153 RESID 97 (F): N 123.268 123.268 122.248 1.020 RESID 97 (F): HA 4.660 4.660 4.360 0.300 RESID 97 (F): CA 58.742 58.742 60.143 -1.401 RESID 97 (F): CB 40.835 40.835 39.722 1.113 RESID 97 (F): H 7.054 7.054 8.100 -1.046 RESID 98 (L): HA 3.440 3.440 3.554 -0.114 RESID 98 (L): C 176.613 176.613 177.274 -0.661 RESID 98 (L): CA 56.000 56.000 55.182 0.818 RESID 98 (L): CB 38.600 38.600 39.458 -0.858 RESID 98 (L): H 8.584 8.584 8.171 0.413 RESID 99 (D): N 123.268 123.268 120.747 2.521 RESID 99 (D): HA 3.965 3.965 4.261 -0.296 RESID 99 (D): C 178.876 178.876 176.919 1.957 RESID 99 (D): CA 59.260 59.260 57.551 1.709 RESID 99 (D): CB 40.350 40.350 41.047 -0.697 RESID 100 (A): N 119.124 119.124 120.205 -1.081 RESID 100 (A): HA 3.822 3.822 4.081 -0.259 RESID 100 (A): C 178.490 178.490 179.376 -0.886 RESID 100 (A): CA 55.100 55.100 54.285 0.815 RESID 100 (A): CB 19.700 19.700 18.120 1.580 RESID 100 (A): H 8.400 8.400 7.502 0.898 RESID 101 (L): N 118.687 118.687 120.602 -1.915 RESID 101 (L): HA 3.674 3.674 4.040 -0.366 RESID 101 (L): C 179.050 179.050 178.634 0.416 RESID 101 (L): CA 57.800 57.800 57.174 0.626 RESID 101 (L): CB 42.650 42.650 41.673 0.977 RESID 101 (L): H 6.518 6.518 7.448 -0.930 RESID 102 (G): N 104.410 104.410 106.534 -2.124 RESID 102 (G): C 176.056 176.056 175.843 0.213 RESID 102 (G): CA 47.750 47.750 47.294 0.456 RESID 102 (G): H 7.712 7.712 8.151 -0.439 RESID 103 (M): N 120.550 120.550 122.333 -1.783 RESID 103 (M): HA 4.256 4.256 4.291 -0.035 RESID 103 (M): C 179.650 179.650 178.159 1.491 RESID 103 (M): CA 59.450 59.450 59.051 0.399 RESID 103 (M): CB 32.300 32.300 32.615 -0.316 RESID 103 (M): H 8.485 8.485 7.906 0.579 RESID 104 (L): N 123.480 123.480 119.036 4.444 RESID 104 (L): HA 4.061 4.061 4.246 -0.185 RESID 104 (L): C 177.750 177.750 179.218 -1.468 RESID 104 (L): CA 58.100 58.100 58.032 0.068 RESID 104 (L): CB 41.450 41.450 41.232 0.218 RESID 104 (L): H 8.392 8.392 7.807 0.585 RESID 105 (H): N 119.570 119.570 120.413 -0.843 RESID 105 (H): HA 3.852 3.852 4.156 -0.304 RESID 105 (H): C 177.550 177.550 176.973 0.577 RESID 105 (H): CA 61.000 61.000 60.944 0.056 RESID 105 (H): CB 28.820 28.820 29.980 -1.160 RESID 105 (H): H 8.247 8.247 8.686 -0.439 RESID 106 (D): N 119.780 119.780 119.288 0.492 RESID 106 (D): HA 4.333 4.333 4.408 -0.075 RESID 106 (D): C 179.410 179.410 178.453 0.957 RESID 106 (D): CA 57.800 57.800 57.325 0.475 RESID 106 (D): CB 40.600 40.600 41.236 -0.636 RESID 107 (K): N 121.660 121.660 119.389 2.271 RESID 107 (K): HA 4.100 4.100 4.108 -0.008 RESID 107 (K): C 178.316 178.316 178.835 -0.519 RESID 107 (K): CA 58.750 58.750 59.002 -0.252 RESID 107 (K): CB 31.850 31.850 32.593 -0.743 RESID 108 (L): N 116.050 116.050 118.289 -2.239 RESID 108 (L): HA 4.010 4.010 4.334 -0.324 RESID 108 (L): C 179.050 179.050 178.892 0.158 RESID 108 (L): CA 56.240 56.240 56.828 -0.588 RESID 108 (L): CB 41.800 41.800 42.530 -0.730 RESID 108 (L): H 8.072 8.072 7.938 0.134 RESID 109 (S): N 116.280 116.280 116.042 0.238 RESID 109 (S): HA 4.300 4.300 4.311 -0.011 RESID 109 (S): C 175.848 175.848 176.310 -0.462 RESID 109 (S): CA 62.410 62.410 61.887 0.523 RESID 109 (S): CB 62.850 62.850 63.168 -0.318 RESID 109 (S): H 8.366 8.366 8.378 -0.012 RESID 110 (T): N 110.416 110.416 111.445 -1.029 RESID 110 (T): HA 4.614 4.614 4.338 0.276 RESID 110 (T): C 175.675 175.675 175.428 0.247 RESID 110 (T): CA 62.030 62.030 63.783 -1.753 RESID 110 (T): CB 68.810 68.810 68.737 0.073 RESID 110 (T): H 7.185 7.185 8.013 -0.828 RESID 111 (K): N 120.090 120.090 120.664 -0.574 RESID 111 (K): HA 4.513 4.513 4.451 0.062 RESID 111 (K): C 176.814 176.814 176.615 0.199 RESID 111 (K): CA 55.730 55.730 55.053 0.677 RESID 111 (K): CB 30.930 30.930 32.295 -1.365 RESID 112 (G): N 107.540 107.540 107.979 -0.439 RESID 112 (G): C 176.223 176.223 174.206 2.017 RESID 112 (G): CA 46.926 46.926 45.598 1.328 RESID 112 (G): H 8.315 8.315 7.713 0.602 RESID 113 (V): N 113.536 113.536 113.901 -0.365 RESID 113 (V): HA 4.494 4.494 4.444 0.050 RESID 113 (V): C 174.560 174.560 174.699 -0.139 RESID 113 (V): CA 59.550 59.550 60.281 -0.731 RESID 113 (V): CB 32.800 32.800 32.584 0.216 RESID 113 (V): H 6.835 6.835 6.957 -0.122 RESID 114 (K): N 122.920 122.920 121.445 1.475 RESID 114 (K): HA 4.494 4.494 4.394 0.100 RESID 114 (K): C 174.925 174.925 174.700 0.225 RESID 114 (K): CA 54.280 54.280 54.360 -0.080 RESID 114 (K): CB 33.630 33.630 33.417 0.213 RESID 115 (F): N 123.140 123.140 124.785 -1.645 RESID 115 (F): HA 5.700 5.700 5.237 0.463 RESID 115 (F): C 177.580 177.580 176.157 1.423 RESID 115 (F): CA 58.677 58.677 56.327 2.350 RESID 115 (F): CB 41.120 41.120 39.705 1.415 RESID 115 (F): H 8.506 8.506 8.425 0.081 RESID 116 (V): N 115.737 115.737 119.531 -3.794 RESID 116 (V): HA 4.478 4.478 4.520 -0.042 RESID 116 (V): C 175.300 175.300 175.280 0.020 RESID 116 (V): CA 58.877 58.877 60.038 -1.161 RESID 116 (V): CB 34.120 34.120 33.727 0.393 RESID 116 (V): H 8.860 8.860 8.828 0.032 RESID 117 (G): N 108.137 108.137 111.711 -3.574 RESID 117 (G): C 176.110 176.110 174.077 2.033 RESID 117 (G): CA 47.500 47.500 44.883 2.617 RESID 117 (G): H 9.838 9.838 9.365 0.473 RESID 118 (Y): N 120.380 120.380 119.560 0.820 RESID 118 (Y): HA 4.970 4.970 4.550 0.420 RESID 118 (Y): C 177.630 177.630 174.630 3.000 RESID 118 (Y): CA 55.800 55.800 59.072 -3.272 RESID 118 (Y): CB 35.970 35.970 37.957 -1.987 RESID 118 (Y): H 8.652 8.652 8.556 0.096 RESID 119 (W): N 126.040 126.040 118.956 7.084 RESID 119 (W): HA 6.021 6.021 5.014 1.007 RESID 119 (W): C 173.000 173.000 173.936 -0.936 RESID 119 (W): CA 53.820 53.820 55.258 -1.438 RESID 119 (W): CB 36.050 36.050 33.679 2.371 RESID 119 (W): H 8.070 8.070 8.219 -0.149 RESID 120 (P): HA 4.784 4.784 4.553 0.231 RESID 120 (P): C 176.870 176.870 176.863 0.007 RESID 120 (P): CA 63.780 63.780 62.760 1.020 RESID 120 (P): CB 31.990 31.990 31.885 0.105 RESID 121 (T): N 109.310 109.310 114.968 -5.658 RESID 121 (T): HA 4.073 4.073 3.118 0.955 RESID 121 (T): C 176.324 176.324 174.962 1.362 RESID 121 (T): CA 61.250 61.250 63.580 -2.330 RESID 121 (T): CB 69.730 69.730 68.417 1.313 RESID 121 (T): H 7.370 7.370 8.022 -0.652 RESID 122 (E): N 123.937 123.937 121.215 2.722 RESID 122 (E): HA 4.224 4.224 4.048 0.176 RESID 122 (E): C 177.737 177.737 177.747 -0.010 RESID 122 (E): CA 58.200 58.200 57.865 0.335 RESID 122 (E): CB 29.800 29.800 29.439 0.361 RESID 123 (G): N 114.563 114.563 111.589 2.974 RESID 123 (G): C 173.783 173.783 173.803 -0.020 RESID 123 (G): CA 45.380 45.380 45.252 0.129 RESID 123 (G): H 9.144 9.144 8.895 0.249 RESID 124 (Y): N 118.800 118.800 119.788 -0.988 RESID 124 (Y): HA 5.218 5.218 4.838 0.380 RESID 124 (Y): C 175.673 175.673 175.782 -0.109 RESID 124 (Y): CA 56.950 56.950 57.353 -0.403 RESID 124 (Y): CB 41.100 41.100 40.623 0.477 RESID 124 (Y): H 7.895 7.895 8.019 -0.124 RESID 125 (E): N 124.790 124.790 120.644 4.146 RESID 125 (E): HA 4.685 4.685 4.443 0.242 RESID 125 (E): C 172.877 172.877 175.537 -2.660 RESID 125 (E): CA 55.700 55.700 55.370 0.330 RESID 125 (E): CB 31.340 31.340 31.481 -0.141 RESID 126 (F): N 118.670 118.670 118.658 0.012 RESID 126 (F): HA 4.841 4.841 5.147 -0.306 RESID 126 (F): C 173.800 173.800 175.816 -2.016 RESID 126 (F): CA 56.950 56.950 58.273 -1.323 RESID 126 (F): CB 40.300 40.300 40.716 -0.416 RESID 126 (F): H 7.645 7.645 8.125 -0.480 RESID 127 (T): N 107.038 107.038 114.122 -7.084 RESID 127 (T): HA 4.370 4.370 3.506 0.864 RESID 127 (T): C 175.100 175.100 175.379 -0.279 RESID 127 (T): CA 61.080 61.080 64.954 -3.874 RESID 127 (T): CB 70.500 70.500 67.736 2.764 RESID 127 (T): H 7.306 7.306 7.707 -0.401 RESID 128 (S): N 118.150 118.150 118.202 -0.052 RESID 128 (S): HA 4.650 4.650 4.654 -0.004 RESID 128 (S): C 175.760 175.760 173.815 1.945 RESID 128 (S): CA 55.813 55.813 57.446 -1.633 RESID 128 (S): CB 65.300 65.300 63.855 1.445 RESID 128 (S): H 7.354 7.354 8.197 -0.843 RESID 129 (P): HA 4.764 4.764 4.477 0.287 RESID 129 (P): C 178.860 178.860 178.630 0.230 RESID 129 (P): CA 62.728 62.728 64.101 -1.373 RESID 129 (P): CB 32.400 32.400 32.455 -0.055 RESID 130 (K): N 122.158 122.158 120.103 2.055 RESID 130 (K): HA 4.210 4.210 4.128 0.082 RESID 130 (K): C 176.890 176.890 176.068 0.822 RESID 130 (K): CA 61.375 61.375 61.112 0.263 RESID 130 (K): CB 30.350 30.350 31.081 -0.731 RESID 131 (P): HA 4.533 4.533 4.421 0.112 RESID 131 (P): C 173.810 173.810 175.695 -1.885 RESID 131 (P): CA 64.510 64.510 63.766 0.744 RESID 131 (P): CB 31.745 31.745 31.646 0.099 RESID 132 (V): N 114.480 114.480 112.521 1.959 RESID 132 (V): HA 5.158 5.158 4.921 0.237 RESID 132 (V): C 175.137 175.137 174.542 0.595 RESID 132 (V): CA 59.800 59.800 59.235 0.565 RESID 132 (V): CB 34.780 34.780 35.102 -0.322 RESID 132 (V): H 6.716 6.716 7.643 -0.927 RESID 133 (I): N 120.670 120.670 116.318 4.352 RESID 133 (I): HA 4.392 4.392 4.400 -0.008 RESID 133 (I): C 175.485 175.485 175.807 -0.322 RESID 133 (I): CA 60.000 60.000 60.555 -0.555 RESID 133 (I): CB 42.020 42.020 38.579 3.441 RESID 133 (I): H 8.740 8.740 8.261 0.479 RESID 134 (A): N 122.454 122.454 123.587 -1.133 RESID 134 (A): HA 3.953 3.953 3.984 -0.031 RESID 134 (A): C 178.387 178.387 177.698 0.689 RESID 134 (A): CA 53.050 53.050 53.455 -0.405 RESID 134 (A): CB 16.982 16.982 17.997 -1.015 RESID 134 (A): H 8.490 8.490 8.600 -0.110 RESID 135 (D): N 117.310 117.310 123.246 -5.936 RESID 135 (D): HA 4.244 4.244 4.555 -0.311 RESID 135 (D): C 176.390 176.390 176.421 -0.031 RESID 135 (D): CA 55.120 55.120 53.071 2.049 RESID 135 (D): CB 39.865 39.865 39.101 0.764 RESID 136 (G): N 104.336 104.336 110.957 -6.621 RESID 136 (G): C 174.940 174.940 175.492 -0.552 RESID 136 (G): CA 45.150 45.150 45.921 -0.771 RESID 136 (G): H 7.592 7.592 8.172 -0.580 RESID 137 (Q): N 118.675 118.675 117.643 1.032 RESID 137 (Q): HA 4.062 4.062 4.489 -0.427 RESID 137 (Q): C 176.420 176.420 175.258 1.162 RESID 137 (Q): CA 57.760 57.760 57.353 0.407 RESID 137 (Q): CB 30.400 30.400 30.279 0.121 RESID 137 (Q): H 7.843 7.843 8.290 -0.447 RESID 138 (L): N 118.160 118.160 117.954 0.206 RESID 138 (L): HA 4.961 4.961 4.835 0.126 RESID 138 (L): C 175.700 175.700 176.211 -0.511 RESID 138 (L): CA 53.705 53.705 53.208 0.497 RESID 138 (L): CB 46.480 46.480 44.842 1.638 RESID 138 (L): H 7.356 7.356 7.166 0.190 RESID 139 (F): N 119.060 119.060 122.866 -3.806 RESID 139 (F): HA 5.344 5.344 4.479 0.865 RESID 139 (F): C 178.850 178.850 176.070 2.780 RESID 139 (F): CA 56.670 56.670 58.624 -1.954 RESID 139 (F): CB 43.652 43.652 38.069 5.582 RESID 139 (F): H 10.026 10.026 8.570 1.456 RESID 140 (V): N 109.905 109.905 114.009 -4.104 RESID 140 (V): HA 3.500 3.500 2.580 0.920 RESID 140 (V): C 172.860 172.860 174.771 -1.911 RESID 140 (V): CA 61.812 61.812 62.940 -1.128 RESID 140 (V): CB 30.250 30.250 29.898 0.352 RESID 140 (V): H 7.550 7.550 6.955 0.595 RESID 141 (G): N 106.600 106.600 105.636 0.964 RESID 141 (G): C 171.350 171.350 172.947 -1.597 RESID 141 (G): CA 45.460 45.460 44.652 0.808 RESID 141 (G): H 7.052 7.052 7.329 -0.277 RESID 142 (L): N 117.820 117.820 119.431 -1.611 RESID 142 (L): HA 4.962 4.962 4.201 0.761 RESID 142 (L): CA 55.600 55.600 54.001 1.599 RESID 142 (L): CB 37.930 37.930 42.939 -5.009 RESID 142 (L): H 7.643 7.643 8.066 -0.423 RESID 143 (A): HA 4.220 4.220 4.135 0.085 RESID 143 (A): C 175.505 175.505 175.746 -0.241 RESID 143 (A): CA 49.600 49.600 50.494 -0.894 RESID 143 (A): CB 23.330 23.330 18.926 4.404 RESID 144 (L): N 124.960 124.960 122.001 2.959 RESID 144 (L): HA 4.780 4.780 4.541 0.239 RESID 144 (L): C 174.700 174.700 175.065 -0.365 RESID 144 (L): CA 52.790 52.790 53.591 -0.801 RESID 144 (L): CB 45.300 45.300 45.111 0.189 RESID 144 (L): H 8.583 8.583 7.735 0.848 RESID 145 (D): N 119.100 119.100 119.551 -0.451 RESID 145 (D): HA 5.422 5.422 5.479 -0.057 RESID 145 (D): C 176.180 176.180 175.289 0.891 RESID 145 (D): CA 53.600 53.600 52.205 1.395 RESID 145 (D): CB 43.180 43.180 44.351 -1.171 RESID 147 (T): HA 4.093 4.093 4.334 -0.241 RESID 147 (T): C 175.858 175.858 176.310 -0.452 RESID 147 (T): CA 66.400 66.400 65.104 1.296 RESID 147 (T): CB 69.400 69.400 69.061 0.339 RESID 147 (T): H 8.745 8.745 8.319 0.426 RESID 148 (N): N 115.408 115.408 118.693 -3.285 RESID 148 (N): HA 5.010 5.010 4.721 0.289 RESID 148 (N): C 175.750 175.750 174.799 0.951 RESID 148 (N): CA 53.400 53.400 54.814 -1.414 RESID 148 (N): CB 41.900 41.900 39.978 1.922 RESID 148 (N): H 8.975 8.975 8.853 0.122 RESID 149 (Q): N 117.900 117.900 114.627 3.273 RESID 149 (Q): HA 4.936 4.936 4.448 0.488 RESID 149 (Q): C 178.280 178.280 173.627 4.653 RESID 149 (Q): CA 53.730 53.730 55.418 -1.688 RESID 149 (Q): CB 29.790 29.790 30.660 -0.869 RESID 149 (Q): H 7.430 7.430 7.657 -0.228 RESID 150 (Y): N 121.060 121.060 116.713 4.347 RESID 150 (Y): HA 4.671 4.671 5.060 -0.389 RESID 150 (Y): C 178.680 178.680 176.419 2.261 RESID 150 (Y): CA 57.930 57.930 57.604 0.326 RESID 150 (Y): CB 38.860 38.860 39.344 -0.485 RESID 150 (Y): H 8.115 8.115 8.048 0.067 RESID 151 (D): N 121.175 121.175 121.864 -0.689 RESID 151 (D): CA 57.000 57.000 56.489 0.511 RESID 151 (D): CB 42.000 42.000 40.324 1.676 RESID 152 (L): HA 4.590 4.590 4.322 0.268 RESID 152 (L): C 178.300 178.300 178.261 0.039 RESID 152 (L): CA 54.788 54.788 56.106 -1.318 RESID 152 (L): CB 42.200 42.200 40.947 1.253 RESID 153 (S): N 116.170 116.170 116.797 -0.627 RESID 153 (S): HA 3.911 3.911 4.053 -0.142 RESID 153 (S): CA 63.400 63.400 62.021 1.379 RESID 153 (S): CB 63.200 63.200 62.986 0.214 RESID 153 (S): H 7.378 7.378 7.705 -0.327 RESID 154 (D): N 121.640 121.640 120.933 0.707 RESID 154 (D): HA 4.240 4.240 4.346 -0.106 RESID 154 (D): CA 59.300 59.300 57.804 1.496 RESID 154 (D): CB 40.000 40.000 40.932 -0.932 RESID 155 (E): HA 4.170 4.170 4.076 0.094 RESID 155 (E): C 179.420 179.420 179.050 0.370 RESID 155 (E): CA 59.200 59.200 59.167 0.033 RESID 155 (E): CB 29.480 29.480 29.455 0.025 RESID 156 (R): N 121.230 121.230 119.562 1.668 RESID 156 (R): HA 4.276 4.276 4.302 -0.026 RESID 156 (R): C 177.350 177.350 179.502 -2.152 RESID 156 (R): CA 59.950 59.950 59.045 0.905 RESID 156 (R): CB 31.100 31.100 29.839 1.261 RESID 157 (I): N 118.190 118.190 119.881 -1.691 RESID 157 (I): HA 3.430 3.430 3.707 -0.277 RESID 157 (I): C 178.480 178.480 177.911 0.569 RESID 157 (I): CA 66.560 66.560 65.529 1.030 RESID 157 (I): CB 38.480 38.480 37.852 0.628 RESID 157 (I): H 8.705 8.705 8.475 0.230 RESID 158 (Q): N 119.975 119.975 120.635 -0.660 RESID 158 (Q): HA 3.956 3.956 3.903 0.053 RESID 158 (Q): C 178.730 178.730 178.280 0.450 RESID 158 (Q): CA 60.700 60.700 59.311 1.389 RESID 158 (Q): CB 28.482 28.482 28.289 0.193 RESID 158 (Q): H 8.262 8.262 8.493 -0.231 RESID 159 (S): N 115.466 115.466 115.389 0.077 RESID 159 (S): HA 4.446 4.446 4.288 0.158 RESID 159 (S): C 177.320 177.320 176.845 0.475 RESID 159 (S): CA 63.500 63.500 61.133 2.366 RESID 159 (S): CB 63.818 63.818 63.234 0.584 RESID 159 (S): H 8.440 8.440 8.112 0.328 RESID 160 (W): N 126.784 126.784 124.896 1.888 RESID 160 (W): HA 4.454 4.454 4.450 0.004 RESID 160 (W): C 177.934 177.934 177.803 0.131 RESID 160 (W): CA 62.745 62.745 62.205 0.540 RESID 160 (W): CB 29.350 29.350 29.463 -0.113 RESID 160 (W): H 9.243 9.243 7.746 1.497 RESID 161 (C): N 116.395 116.395 118.835 -2.440 RESID 161 (C): HA 3.886 3.886 3.835 0.051 RESID 161 (C): C 176.245 176.245 177.014 -0.769 RESID 161 (C): CA 65.300 65.300 64.843 0.457 RESID 161 (C): CB 27.723 27.723 27.058 0.665 RESID 161 (C): H 8.845 8.845 9.100 -0.255 RESID 162 (E): N 118.030 118.030 119.492 -1.462 RESID 162 (E): HA 3.920 3.920 3.874 0.046 RESID 162 (E): C 178.700 178.700 178.748 -0.048 RESID 162 (E): CA 59.800 59.800 59.540 0.260 RESID 162 (E): CB 29.500 29.500 29.254 0.246 RESID 163 (Q): N 120.650 120.650 119.611 1.039 RESID 163 (Q): HA 4.173 4.173 4.027 0.146 RESID 163 (Q): C 179.700 179.700 178.456 1.244 RESID 163 (Q): CA 59.688 59.688 58.970 0.718 RESID 163 (Q): CB 28.900 28.900 28.745 0.155 RESID 163 (Q): H 8.148 8.148 7.798 0.350 RESID 164 (I): N 114.836 114.836 117.148 -2.312 RESID 164 (I): HA 4.060 4.060 3.594 0.466 RESID 164 (I): C 178.676 178.676 177.704 0.972 RESID 164 (I): CA 66.160 66.160 64.456 1.704 RESID 164 (I): CB 37.630 37.630 37.333 0.297 RESID 164 (I): H 8.958 8.958 8.272 0.686 RESID 165 (L): N 123.700 123.700 119.832 3.868 RESID 165 (L): HA 4.100 4.100 4.073 0.027 RESID 165 (L): C 180.548 180.548 178.476 2.072 RESID 165 (L): CA 58.150 58.150 58.262 -0.112 RESID 165 (L): CB 41.130 41.130 41.499 -0.369 RESID 165 (L): H 7.830 7.830 7.911 -0.081 RESID 166 (N): N 120.160 120.160 118.420 1.740 RESID 166 (N): HA 4.570 4.570 4.367 0.203 RESID 166 (N): C 175.690 175.690 177.414 -1.724 RESID 166 (N): CA 55.946 55.946 56.880 -0.934 RESID 166 (N): CB 38.480 38.480 38.367 0.113 RESID 166 (N): H 7.706 7.706 7.835 -0.129 RESID 167 (E): N 121.286 121.286 121.313 -0.027 RESID 167 (E): HA 4.104 4.104 4.069 0.035 RESID 167 (E): C 180.520 180.520 179.318 1.202 RESID 167 (E): CA 59.920 59.920 59.255 0.665 RESID 167 (E): CB 30.925 30.925 29.764 1.161 RESID 168 (M): N 118.622 118.622 116.137 2.485 RESID 168 (M): HA 3.996 3.996 4.304 -0.308 RESID 168 (M): C 176.856 176.856 177.857 -1.001 RESID 168 (M): CA 59.500 59.500 59.109 0.391 RESID 168 (M): CB 33.700 33.700 32.534 1.166 RESID 168 (M): H 8.723 8.723 8.531 0.192 RESID 169 (A): N 121.760 121.760 123.466 -1.706 RESID 169 (A): HA 4.156 4.156 4.005 0.151 RESID 169 (A): C 179.790 179.790 179.429 0.361 RESID 169 (A): CA 54.800 54.800 54.634 0.166 RESID 169 (A): CB 18.220 18.220 18.333 -0.113 RESID 169 (A): H 7.494 7.494 7.511 -0.017 RESID 170 (E): N 116.970 116.970 118.257 -1.287 RESID 170 (E): HA 4.091 4.091 3.883 0.208 RESID 170 (E): C 177.745 177.745 178.360 -0.615 RESID 170 (E): CA 58.000 58.000 58.760 -0.760 RESID 170 (E): CB 29.730 29.730 29.556 0.174 RESID 171 (H): N 118.150 118.150 118.058 0.092 RESID 171 (H): HA 4.470 4.470 4.333 0.137 RESID 171 (H): C 175.848 175.848 177.226 -1.378 RESID 171 (H): CA 57.600 57.600 58.849 -1.249 RESID 171 (H): CB 30.800 30.800 30.340 0.460 RESID 171 (H): H 7.717 7.717 7.737 -0.020 RESID 172 (Y): N 119.483 119.483 118.371 1.112 RESID 172 (Y): HA 4.591 4.591 4.401 0.190 RESID 172 (Y): C 174.590 174.590 176.051 -1.461 RESID 172 (Y): CA 57.813 57.813 57.882 -0.069 RESID 172 (Y): CB 38.900 38.900 38.572 0.328 RESID 172 (Y): H 7.778 7.778 8.035 -0.257 N HA C CA CB H RESID 3 (M): -0.128 0.456 -1.033 0.437 -1.619 0.044 RESID 4 (G): 6.144 ----- -1.579 -0.272 ----- 0.144 RESID 5 (L): 6.517 0.937 0.974 -0.466 0.682 0.796 RESID 6 (F): 0.818 0.035 0.932 0.464 -0.590 -0.193 RESID 7 (Y): -0.321 0.407 -2.463 -0.929 0.268 0.217 RESID 8 (G): -0.453 ----- -2.422 0.231 ----- -1.711 RESID 9 (S): 3.101 ----- -0.351 -3.632 ----- 0.640 RESID 17 (A): ----- -0.300 -1.533 -0.061 0.120 0.648 RESID 18 (A): -1.397 -0.135 -0.580 -0.154 0.329 -1.157 RESID 19 (E): -1.726 -0.384 -1.022 -0.009 -0.192 ----- RESID 20 (K): -0.177 0.276 -3.706 -2.240 0.506 ----- RESID 21 (I): ----- -0.258 -0.320 0.089 0.030 -0.382 RESID 22 (R): 0.976 -0.488 -0.993 1.008 -0.120 ----- RESID 23 (D): -1.041 -0.092 -0.119 0.272 -0.542 ----- RESID 24 (I): 1.967 -0.080 0.353 -0.059 0.211 0.165 RESID 25 (I): 3.523 -0.211 0.084 2.576 -1.038 0.400 RESID 26 (G): 4.263 ----- 1.190 -0.105 ----- 0.182 RESID 27 (P): ----- -0.002 -0.646 0.387 0.007 ----- RESID 28 (E): -1.329 0.045 0.156 -0.596 -0.273 ----- RESID 29 (L): 7.693 -0.289 0.800 1.079 0.555 0.404 RESID 30 (V): -1.207 -0.334 -1.369 0.868 -0.631 0.081 RESID 31 (T): 3.502 -0.309 -0.550 0.979 -0.737 -0.915 RESID 32 (L): 0.583 0.189 -0.468 -0.685 0.875 -0.124 RESID 33 (H): -4.312 -0.394 -1.780 0.949 1.541 -0.023 RESID 34 (N): 3.153 -0.212 2.719 -2.122 0.142 0.201 RESID 35 (L): 4.162 0.108 -0.665 0.307 0.850 0.244 RESID 36 (K): 2.323 -0.164 -0.829 1.441 0.530 ----- RESID 37 (D): -2.052 0.141 -0.889 -0.707 2.397 ----- RESID 38 (D): 3.442 -0.071 0.150 -0.279 -2.060 ----- RESID 39 (S): -1.607 -0.183 0.630 -2.228 1.494 -0.336 RESID 40 (P): ----- -0.496 -1.252 -1.094 -0.416 ----- RESID 41 (K): 3.131 -0.265 1.174 0.287 0.949 ----- RESID 42 (L): -2.427 0.168 0.465 0.252 1.236 0.094 RESID 43 (M): 2.250 -0.267 -0.129 1.535 0.813 0.281 RESID 44 (E): -7.210 -0.421 -0.772 0.678 0.385 ----- RESID 45 (Q): -1.539 0.221 -1.132 -1.191 -0.354 0.352 RESID 46 (Y): 0.135 0.295 -0.886 1.484 3.253 -0.043 RESID 47 (D): -0.135 0.104 0.093 0.276 1.386 ----- RESID 48 (V): 2.185 -0.031 -0.070 -0.006 2.028 -0.243 RESID 49 (L): 0.245 0.483 -0.072 -1.897 -0.016 0.657 RESID 50 (I): -2.621 0.962 0.981 -1.385 0.498 -0.019 RESID 51 (L): -1.896 1.629 0.075 0.355 -1.666 0.327 RESID 52 (G): -4.952 ----- 2.876 0.906 ----- 0.469 RESID 53 (I): 4.169 -0.340 1.415 -1.588 0.634 1.229 RESID 54 (P): ----- -0.021 -2.237 -0.517 1.591 ----- RESID 55 (T): -2.360 0.572 -1.776 -3.149 1.865 -0.349 RESID 56 (W): 9.207 ----- ----- -5.429 ----- 0.726 RESID 58 (F): ----- 0.016 1.387 -1.812 1.088 ----- RESID 59 (G): -0.216 ----- ----- 0.129 ----- 0.044 RESID 60 (E): ----- ----- -0.030 ----- ----- ----- RESID 61 (I): 0.588 0.902 ----- 0.811 1.314 0.385 RESID 62 (Q): ----- ----- ----- ----- 0.706 ----- RESID 63 (E): ----- 0.066 -0.756 0.556 -0.035 ----- RESID 64 (D): 1.412 0.122 1.539 1.025 0.665 ----- RESID 65 (W): 0.516 -0.422 1.033 1.466 -1.825 -0.247 RESID 66 (E): -0.029 -0.409 -0.064 0.281 -0.605 ----- RESID 67 (A): -2.627 0.044 0.701 -0.289 -0.095 -0.662 RESID 68 (V): -3.425 0.356 -0.461 -2.523 0.111 -0.256 RESID 69 (W): 1.310 0.074 1.841 -1.356 2.134 -0.443 RESID 70 (D): -1.916 0.356 0.640 -0.357 -1.170 ----- RESID 71 (Q): 3.072 -0.053 1.115 0.706 -0.787 0.058 RESID 72 (L): -1.878 -0.144 0.222 0.086 0.080 -0.310 RESID 73 (D): -1.873 -0.251 0.732 1.045 -1.564 ----- RESID 74 (D): -2.942 0.247 -0.909 -1.542 0.523 ----- RESID 75 (L): -2.142 0.163 0.338 -0.748 1.819 -0.463 RESID 76 (N): 1.866 0.056 0.273 -1.532 -1.505 0.853 RESID 77 (L): 0.436 -0.213 -1.082 -1.836 -0.249 0.648 RESID 78 (E): -0.776 -0.569 0.478 1.001 0.578 ----- RESID 79 (G): -0.156 ----- 0.675 -0.180 ----- 0.080 RESID 80 (K): 0.630 -0.021 -0.744 1.131 -0.761 ----- RESID 81 (I): 1.795 0.456 -0.534 -1.594 0.457 -0.888 RESID 82 (V): 3.194 0.061 -1.459 -0.077 -1.336 -0.232 RESID 83 (A): 3.768 -0.170 0.061 0.099 0.653 0.406 RESID 84 (L): 1.479 0.059 -0.293 -0.863 -1.172 1.170 RESID 85 (Y): -2.887 -0.342 -1.084 0.216 1.724 0.447 RESID 86 (G): 1.434 ----- -0.687 0.048 ----- 0.285 RESID 87 (L): 0.448 0.455 2.287 -0.026 0.725 -1.827 RESID 88 (G): -1.179 ----- -0.518 1.371 ----- -0.453 RESID 89 (D): 2.549 -0.254 0.427 -1.174 -0.878 ----- RESID 90 (Q): 0.502 -0.526 -2.033 1.222 -0.405 -0.244 RESID 91 (L): -1.687 0.053 1.894 0.433 -1.042 -1.557 RESID 92 (G): 2.792 ----- 0.080 -0.966 ----- 0.710 RESID 93 (Y): -0.447 0.871 1.254 -1.069 -1.101 -0.330 RESID 94 (G): 3.863 ----- 2.073 3.410 ----- 0.029 RESID 95 (E): 0.497 -0.310 -2.667 -0.557 -2.332 ----- RESID 96 (W): 1.644 0.220 0.337 2.349 1.367 -0.153 RESID 97 (F): 1.020 0.300 ----- -1.401 1.113 -1.046 RESID 98 (L): ----- -0.114 -0.661 0.818 -0.858 0.413 RESID 99 (D): 2.521 -0.296 1.957 1.709 -0.697 ----- RESID 100 (A): -1.081 -0.259 -0.886 0.815 1.580 0.898 RESID 101 (L): -1.915 -0.366 0.416 0.626 0.977 -0.930 RESID 102 (G): -2.124 ----- 0.213 0.456 ----- -0.439 RESID 103 (M): -1.783 -0.035 1.491 0.399 -0.316 0.579 RESID 104 (L): 4.444 -0.185 -1.468 0.068 0.218 0.585 RESID 105 (H): -0.843 -0.304 0.577 0.056 -1.160 -0.439 RESID 106 (D): 0.492 -0.075 0.957 0.475 -0.636 ----- RESID 107 (K): 2.271 -0.008 -0.519 -0.252 -0.743 ----- RESID 108 (L): -2.239 -0.324 0.158 -0.588 -0.730 0.134 RESID 109 (S): 0.238 -0.011 -0.462 0.523 -0.318 -0.012 RESID 110 (T): -1.029 0.276 0.247 -1.753 0.073 -0.828 RESID 111 (K): -0.574 0.062 0.199 0.677 -1.365 ----- RESID 112 (G): -0.439 ----- 2.017 1.328 ----- 0.602 RESID 113 (V): -0.365 0.050 -0.139 -0.731 0.216 -0.122 RESID 114 (K): 1.475 0.100 0.225 -0.080 0.213 ----- RESID 115 (F): -1.645 0.463 1.423 2.350 1.415 0.081 RESID 116 (V): -3.794 -0.042 0.020 -1.161 0.393 0.032 RESID 117 (G): -3.574 ----- 2.033 2.617 ----- 0.473 RESID 118 (Y): 0.820 0.420 3.000 -3.272 -1.987 0.096 RESID 119 (W): 7.084 1.007 -0.936 -1.438 2.371 -0.149 RESID 120 (P): ----- 0.231 0.007 1.020 0.105 ----- RESID 121 (T): -5.658 0.955 1.362 -2.330 1.313 -0.652 RESID 122 (E): 2.722 0.176 -0.010 0.335 0.361 ----- RESID 123 (G): 2.974 ----- -0.020 0.129 ----- 0.249 RESID 124 (Y): -0.988 0.380 -0.109 -0.403 0.477 -0.124 RESID 125 (E): 4.146 0.242 -2.660 0.330 -0.141 ----- RESID 126 (F): 0.012 -0.306 -2.016 -1.323 -0.416 -0.480 RESID 127 (T): -7.084 0.864 -0.279 -3.874 2.764 -0.401 RESID 128 (S): -0.052 -0.004 1.945 -1.633 1.445 -0.843 RESID 129 (P): ----- 0.287 0.230 -1.373 -0.055 ----- RESID 130 (K): 2.055 0.082 0.822 0.263 -0.731 ----- RESID 131 (P): ----- 0.112 -1.885 0.744 0.099 ----- RESID 132 (V): 1.959 0.237 0.595 0.565 -0.322 -0.927 RESID 133 (I): 4.352 -0.008 -0.322 -0.555 3.441 0.479 RESID 134 (A): -1.133 -0.031 0.689 -0.405 -1.015 -0.110 RESID 135 (D): -5.936 -0.311 -0.031 2.049 0.764 ----- RESID 136 (G): -6.621 ----- -0.552 -0.771 ----- -0.580 RESID 137 (Q): 1.032 -0.427 1.162 0.407 0.121 -0.447 RESID 138 (L): 0.206 0.126 -0.511 0.497 1.638 0.190 RESID 139 (F): -3.806 0.865 2.780 -1.954 5.582 1.456 RESID 140 (V): -4.104 0.920 -1.911 -1.128 0.352 0.595 RESID 141 (G): 0.964 ----- -1.597 0.808 ----- -0.277 RESID 142 (L): -1.611 0.761 ----- 1.599 -5.009 -0.423 RESID 143 (A): ----- 0.085 -0.241 -0.894 4.404 ----- RESID 144 (L): 2.959 0.239 -0.365 -0.801 0.189 0.848 RESID 145 (D): -0.451 -0.057 0.891 1.395 -1.171 ----- RESID 147 (T): ----- -0.241 -0.452 1.296 0.339 0.426 RESID 148 (N): -3.285 0.289 0.951 -1.414 1.922 0.122 RESID 149 (Q): 3.273 0.488 4.653 -1.688 -0.869 -0.228 RESID 150 (Y): 4.347 -0.389 2.261 0.326 -0.485 0.067 RESID 151 (D): -0.689 ----- ----- 0.511 1.676 ----- RESID 152 (L): ----- 0.268 0.039 -1.318 1.253 ----- RESID 153 (S): -0.627 -0.142 ----- 1.379 0.214 -0.327 RESID 154 (D): 0.707 -0.106 ----- 1.496 -0.932 ----- RESID 155 (E): ----- 0.094 0.370 0.033 0.025 ----- RESID 156 (R): 1.668 -0.026 -2.152 0.905 1.261 ----- RESID 157 (I): -1.691 -0.277 0.569 1.030 0.628 0.230 RESID 158 (Q): -0.660 0.053 0.450 1.389 0.193 -0.231 RESID 159 (S): 0.077 0.158 0.475 2.366 0.584 0.328 RESID 160 (W): 1.888 0.004 0.131 0.540 -0.113 1.497 RESID 161 (C): -2.440 0.051 -0.769 0.457 0.665 -0.255 RESID 162 (E): -1.462 0.046 -0.048 0.260 0.246 ----- RESID 163 (Q): 1.039 0.146 1.244 0.718 0.155 0.350 RESID 164 (I): -2.312 0.466 0.972 1.704 0.297 0.686 RESID 165 (L): 3.868 0.027 2.072 -0.112 -0.369 -0.081 RESID 166 (N): 1.740 0.203 -1.724 -0.934 0.113 -0.129 RESID 167 (E): -0.027 0.035 1.202 0.665 1.161 ----- RESID 168 (M): 2.485 -0.308 -1.001 0.391 1.166 0.192 RESID 169 (A): -1.706 0.151 0.361 0.166 -0.113 -0.017 RESID 170 (E): -1.287 0.208 -0.615 -0.760 0.174 ----- RESID 171 (H): 0.092 0.137 -1.378 -1.249 0.460 -0.020 RESID 172 (Y): 1.112 0.190 -1.461 -0.069 0.328 -0.257 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 145 Average Difference: -0.272 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 173 Average Difference: -0.064 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 153 Average Difference: -0.030 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 160 Average Difference: 0.074 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 143 Average Difference: -0.240 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 113 Average Difference: -0.016 +/- 0.591 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 122.966 122.966 120.137 2.829 RESID 2 (N): HA 5.175 5.175 5.135 0.040 RESID 2 (N): C 175.200 175.200 173.529 1.671 RESID 2 (N): CA 52.920 52.920 52.382 0.538 RESID 2 (N): CB 40.000 40.000 40.697 -0.697 RESID 2 (N): H 9.392 9.392 8.165 1.227 RESID 3 (M): N 120.660 120.660 117.183 3.477 RESID 3 (M): HA 5.565 5.565 5.144 0.421 RESID 3 (M): C 174.200 174.200 175.451 -1.251 RESID 3 (M): CA 54.550 54.550 54.694 -0.144 RESID 3 (M): CB 34.100 34.100 36.440 -2.340 RESID 3 (M): H 8.745 8.745 9.100 -0.355 RESID 4 (G): N 115.792 115.792 110.342 5.450 RESID 4 (G): C 170.444 170.444 171.893 -1.449 RESID 4 (G): CA 42.887 42.887 43.809 -0.922 RESID 4 (G): H 8.989 8.989 9.153 -0.164 RESID 5 (L): N 131.175 131.175 128.735 2.440 RESID 5 (L): HA 6.322 6.322 5.138 1.184 RESID 5 (L): C 175.700 175.700 174.582 1.118 RESID 5 (L): CA 53.320 53.320 53.326 -0.006 RESID 5 (L): CB 44.700 44.700 43.526 1.174 RESID 5 (L): H 8.917 8.917 9.166 -0.249 RESID 6 (F): N 125.990 125.990 125.106 0.884 RESID 6 (F): HA 5.738 5.738 5.204 0.534 RESID 6 (F): C 174.358 174.358 173.463 0.895 RESID 6 (F): CA 55.480 55.480 54.814 0.666 RESID 6 (F): CB 41.050 41.050 41.204 -0.154 RESID 6 (F): H 9.225 9.225 9.018 0.207 RESID 7 (Y): N 118.040 118.040 117.658 0.382 RESID 7 (Y): HA 5.929 5.929 5.779 0.150 RESID 7 (Y): C 171.690 171.690 173.984 -2.294 RESID 7 (Y): CA 55.460 55.460 56.866 -1.406 RESID 7 (Y): CB 40.800 40.800 40.602 0.198 RESID 7 (Y): H 8.235 8.235 7.948 0.287 RESID 8 (G): N 106.640 106.640 106.634 0.006 RESID 8 (G): C 171.682 171.682 172.778 -1.096 RESID 8 (G): CA 44.050 44.050 45.436 -1.386 RESID 8 (G): H 6.996 6.996 8.481 -1.485 RESID 9 (S): N 118.164 118.164 113.767 4.397 RESID 9 (S): C 174.560 174.560 173.764 0.796 RESID 9 (S): CA 57.140 57.140 58.810 -1.670 RESID 9 (S): H 9.680 9.680 8.679 1.001 RESID 17 (A): HA 3.630 3.630 3.847 -0.217 RESID 17 (A): C 177.740 177.740 179.008 -1.268 RESID 17 (A): CA 54.900 54.900 55.271 -0.371 RESID 17 (A): CB 17.790 17.790 17.811 -0.021 RESID 17 (A): H 8.055 8.055 8.214 -0.159 RESID 18 (A): N 120.026 120.026 120.757 -0.731 RESID 18 (A): HA 3.713 3.713 3.828 -0.115 RESID 18 (A): C 179.040 179.040 179.663 -0.623 RESID 18 (A): CA 54.860 54.860 54.875 -0.015 RESID 18 (A): CB 18.200 18.200 17.602 0.598 RESID 18 (A): H 7.015 7.015 8.091 -1.076 RESID 19 (E): N 116.656 116.656 118.381 -1.725 RESID 19 (E): HA 3.580 3.580 3.956 -0.376 RESID 19 (E): C 178.487 178.487 179.275 -0.788 RESID 19 (E): CA 59.670 59.670 59.599 0.071 RESID 19 (E): CB 29.400 29.400 29.354 0.046 RESID 20 (K): N 120.100 120.100 119.705 0.395 RESID 20 (K): HA 4.346 4.346 4.043 0.303 RESID 20 (K): C 175.330 175.330 179.231 -3.901 RESID 20 (K): CA 57.100 57.100 59.375 -2.275 RESID 20 (K): CB 33.000 33.000 32.481 0.519 RESID 21 (I): HA 3.465 3.465 3.710 -0.245 RESID 21 (I): C 177.680 177.680 178.028 -0.348 RESID 21 (I): CA 65.640 65.640 65.542 0.098 RESID 21 (I): CB 38.030 38.030 38.004 0.026 RESID 21 (I): H 8.220 8.220 8.456 -0.236 RESID 22 (R): N 119.433 119.433 118.573 0.860 RESID 22 (R): HA 3.550 3.550 3.990 -0.440 RESID 22 (R): C 177.268 177.268 178.332 -1.064 RESID 22 (R): CA 59.760 59.760 59.286 0.474 RESID 22 (R): CB 28.900 28.900 29.546 -0.646 RESID 23 (D): N 118.945 118.945 120.006 -1.061 RESID 23 (D): HA 4.342 4.342 4.449 -0.107 RESID 23 (D): C 178.470 178.470 178.665 -0.195 RESID 23 (D): CA 57.450 57.450 57.144 0.306 RESID 23 (D): CB 40.370 40.370 40.928 -0.558 RESID 24 (I): N 121.200 121.200 119.523 1.677 RESID 24 (I): HA 3.734 3.734 3.851 -0.117 RESID 24 (I): C 178.297 178.297 177.853 0.444 RESID 24 (I): CA 64.500 64.500 64.238 0.262 RESID 24 (I): CB 38.740 38.740 38.486 0.254 RESID 24 (I): H 8.160 8.160 8.010 0.150 RESID 25 (I): N 121.166 121.166 117.851 3.315 RESID 25 (I): HA 3.643 3.643 3.847 -0.204 RESID 25 (I): C 176.825 176.825 176.767 0.058 RESID 25 (I): CA 65.890 65.890 63.249 2.641 RESID 25 (I): CB 37.750 37.750 38.744 -0.994 RESID 25 (I): H 8.480 8.480 7.926 0.554 RESID 26 (G): N 109.050 109.050 105.035 4.015 RESID 26 (G): C 173.800 173.800 172.295 1.505 RESID 26 (G): CA 44.400 44.400 44.509 -0.109 RESID 26 (G): H 7.945 7.945 7.741 0.204 RESID 27 (P): HA 4.363 4.363 4.482 -0.119 RESID 27 (P): C 177.157 177.157 176.980 0.177 RESID 27 (P): CA 64.530 64.530 63.802 0.728 RESID 27 (P): CB 32.000 32.000 32.094 -0.094 RESID 28 (E): N 116.510 116.510 117.074 -0.564 RESID 28 (E): HA 4.260 4.260 4.222 0.038 RESID 28 (E): C 177.000 177.000 177.105 -0.105 RESID 28 (E): CA 57.680 57.680 58.031 -0.351 RESID 28 (E): CB 28.620 28.620 29.238 -0.619 RESID 29 (L): N 120.334 120.334 113.794 6.540 RESID 29 (L): HA 4.650 4.650 4.732 -0.082 RESID 29 (L): C 175.676 175.676 175.435 0.241 RESID 29 (L): CA 55.924 55.924 55.175 0.749 RESID 29 (L): CB 44.880 44.880 44.188 0.692 RESID 29 (L): H 7.924 7.924 7.518 0.406 RESID 30 (V): N 118.900 118.900 120.563 -1.663 RESID 30 (V): HA 4.639 4.639 4.797 -0.158 RESID 30 (V): C 174.368 174.368 175.965 -1.597 RESID 30 (V): CA 61.110 61.110 61.662 -0.552 RESID 30 (V): CB 34.500 34.500 33.593 0.907 RESID 30 (V): H 7.486 7.486 7.555 -0.069 RESID 31 (T): N 124.000 124.000 120.813 3.187 RESID 31 (T): HA 4.331 4.331 4.783 -0.452 RESID 31 (T): C 172.670 172.670 173.076 -0.406 RESID 31 (T): CA 61.784 61.784 61.208 0.577 RESID 31 (T): CB 70.483 70.483 71.408 -0.925 RESID 31 (T): H 7.947 7.947 8.787 -0.840 RESID 32 (L): N 127.408 127.408 125.283 2.125 RESID 32 (L): HA 4.637 4.637 5.155 -0.518 RESID 32 (L): C 176.425 176.425 177.143 -0.718 RESID 32 (L): CA 54.760 54.760 54.258 0.502 RESID 32 (L): CB 43.809 43.809 43.533 0.276 RESID 32 (L): H 8.614 8.614 8.622 -0.008 RESID 33 (H): N 120.230 120.230 120.541 -0.311 RESID 33 (H): HA 4.420 4.420 4.907 -0.487 RESID 33 (H): C 171.914 171.914 174.070 -2.156 RESID 33 (H): CA 55.300 55.300 54.948 0.352 RESID 33 (H): CB 32.050 32.050 32.290 -0.240 RESID 33 (H): H 9.130 9.130 8.933 0.197 RESID 34 (N): N 123.987 123.987 121.992 1.995 RESID 34 (N): HA 3.600 3.600 4.758 -1.158 RESID 34 (N): C 177.930 177.930 175.523 2.407 RESID 34 (N): CA 51.730 51.730 51.225 0.505 RESID 34 (N): CB 38.747 38.747 38.842 -0.095 RESID 34 (N): H 8.759 8.759 9.308 -0.549 RESID 35 (L): N 128.751 128.751 126.013 2.738 RESID 35 (L): HA 4.290 4.290 4.423 -0.133 RESID 35 (L): C 177.363 177.363 178.186 -0.823 RESID 35 (L): CA 56.550 56.550 56.175 0.375 RESID 35 (L): CB 42.762 42.762 41.603 1.159 RESID 35 (L): H 8.758 8.758 8.029 0.729 RESID 36 (K): N 120.870 120.870 118.742 2.128 RESID 36 (K): HA 3.933 3.933 4.119 -0.186 RESID 36 (K): C 176.540 176.540 176.931 -0.391 RESID 36 (K): CA 59.260 59.260 58.315 0.945 RESID 36 (K): CB 32.800 32.800 32.620 0.180 RESID 37 (D): N 115.288 115.288 116.353 -1.065 RESID 37 (D): HA 4.747 4.747 4.757 -0.010 RESID 37 (D): C 175.500 175.500 176.050 -0.550 RESID 37 (D): CA 54.805 54.805 54.645 0.160 RESID 37 (D): CB 44.650 44.650 43.438 1.212 RESID 38 (D): N 121.550 121.550 122.091 -0.541 RESID 38 (D): HA 4.865 4.865 4.778 0.087 RESID 38 (D): C 174.895 174.895 176.223 -1.328 RESID 38 (D): CA 52.840 52.840 54.862 -2.022 RESID 38 (D): CB 42.240 42.240 41.646 0.594 RESID 39 (S): N 115.170 115.170 119.513 -4.343 RESID 39 (S): HA 4.600 4.600 4.609 -0.009 RESID 39 (S): C 174.930 174.930 174.624 0.306 RESID 39 (S): CA 54.786 54.786 56.842 -2.056 RESID 39 (S): CB 64.840 64.840 63.317 1.523 RESID 39 (S): H 8.330 8.330 8.629 -0.299 RESID 40 (P): HA 4.000 4.000 4.285 -0.285 RESID 40 (P): C 176.620 176.620 178.127 -1.507 RESID 40 (P): CA 63.870 63.870 64.749 -0.879 RESID 40 (P): CB 31.360 31.360 31.799 -0.439 RESID 41 (K): N 120.913 120.913 118.241 2.672 RESID 41 (K): HA 3.896 3.896 4.077 -0.181 RESID 41 (K): C 179.580 179.580 178.752 0.828 RESID 41 (K): CA 58.000 58.000 59.091 -1.091 RESID 41 (K): CB 32.100 32.100 31.157 0.943 RESID 42 (L): N 118.206 118.206 120.237 -2.031 RESID 42 (L): HA 4.025 4.025 4.079 -0.054 RESID 42 (L): C 178.630 178.630 178.688 -0.058 RESID 42 (L): CA 57.030 57.030 57.757 -0.727 RESID 42 (L): CB 41.820 41.820 41.160 0.660 RESID 42 (L): H 7.598 7.598 7.769 -0.171 RESID 43 (M): N 118.913 118.913 116.912 2.001 RESID 43 (M): HA 3.760 3.760 4.282 -0.522 RESID 43 (M): C 177.710 177.710 178.672 -0.962 RESID 43 (M): CA 59.864 59.864 58.975 0.889 RESID 43 (M): CB 32.680 32.680 31.948 0.732 RESID 43 (M): H 8.180 8.180 8.203 -0.023 RESID 44 (E): N 110.906 110.906 119.747 -8.841 RESID 44 (E): HA 3.732 3.732 4.094 -0.362 RESID 44 (E): C 178.120 178.120 179.234 -1.114 RESID 44 (E): CA 59.450 59.450 59.269 0.181 RESID 44 (E): CB 29.800 29.800 29.251 0.549 RESID 45 (Q): N 115.770 115.770 117.081 -1.311 RESID 45 (Q): HA 4.190 4.190 4.048 0.142 RESID 45 (Q): C 175.480 175.480 176.716 -1.236 RESID 45 (Q): CA 56.100 56.100 57.015 -0.915 RESID 45 (Q): CB 28.490 28.490 29.036 -0.546 RESID 45 (Q): H 7.517 7.517 7.706 -0.189 RESID 46 (Y): N 117.840 117.840 118.573 -0.733 RESID 46 (Y): HA 4.660 4.660 4.569 0.091 RESID 46 (Y): C 175.480 175.480 176.031 -0.551 RESID 46 (Y): CA 58.827 58.827 58.667 0.160 RESID 46 (Y): CB 41.720 41.720 39.019 2.701 RESID 46 (Y): H 6.955 6.955 7.534 -0.579 RESID 47 (D): N 121.540 121.540 122.591 -1.051 RESID 47 (D): HA 4.696 4.696 4.513 0.183 RESID 47 (D): C 175.677 175.677 176.059 -0.382 RESID 47 (D): CA 56.812 56.812 57.174 -0.362 RESID 47 (D): CB 42.978 42.978 41.694 1.284 RESID 48 (V): N 118.666 118.666 116.924 1.742 RESID 48 (V): HA 5.057 5.057 4.871 0.186 RESID 48 (V): C 174.180 174.180 174.457 -0.277 RESID 48 (V): CA 60.000 60.000 61.227 -1.227 RESID 48 (V): CB 36.200 36.200 33.733 2.467 RESID 48 (V): H 7.631 7.631 7.944 -0.313 RESID 49 (L): N 128.300 128.300 126.696 1.604 RESID 49 (L): HA 5.600 5.600 5.500 0.100 RESID 49 (L): C 174.810 174.810 174.824 -0.014 RESID 49 (L): CA 52.230 52.230 53.112 -0.882 RESID 49 (L): CB 45.400 45.400 46.919 -1.519 RESID 49 (L): H 9.469 9.469 8.936 0.533 RESID 50 (I): N 124.400 124.400 123.627 0.773 RESID 50 (I): HA 5.650 5.650 4.698 0.952 RESID 50 (I): C 175.286 175.286 173.793 1.493 RESID 50 (I): CA 59.900 59.900 60.453 -0.553 RESID 50 (I): CB 40.200 40.200 41.750 -1.550 RESID 50 (I): H 9.213 9.213 9.076 0.137 RESID 51 (L): N 127.410 127.410 127.588 -0.178 RESID 51 (L): HA 6.070 6.070 4.030 2.040 RESID 51 (L): C 174.540 174.540 175.254 -0.714 RESID 51 (L): CA 52.950 52.950 53.039 -0.089 RESID 51 (L): CB 43.190 43.190 43.990 -0.800 RESID 51 (L): H 9.256 9.256 8.625 0.631 RESID 52 (G): N 108.290 108.290 110.333 -2.043 RESID 52 (G): C 174.330 174.330 171.504 2.826 RESID 52 (G): CA 44.040 44.040 43.577 0.463 RESID 52 (G): H 8.949 8.949 7.935 1.014 RESID 53 (I): N 124.912 124.912 120.752 4.160 RESID 53 (I): HA 4.175 4.175 4.323 -0.148 RESID 53 (I): C 174.470 174.470 172.920 1.550 RESID 53 (I): CA 55.850 55.850 57.716 -1.866 RESID 53 (I): CB 42.800 42.800 41.532 1.268 RESID 53 (I): H 8.612 8.612 7.357 1.255 RESID 54 (P): HA 4.812 4.812 4.809 0.003 RESID 54 (P): C 174.565 174.565 176.206 -1.641 RESID 54 (P): CA 61.850 61.850 61.837 0.013 RESID 54 (P): CB 32.400 32.400 31.947 0.453 RESID 55 (T): N 116.040 116.040 118.907 -2.867 RESID 55 (T): HA 4.522 4.522 4.310 0.212 RESID 55 (T): C 173.990 173.990 173.500 0.490 RESID 55 (T): CA 62.845 62.845 63.231 -0.386 RESID 55 (T): CB 70.795 70.795 70.228 0.567 RESID 55 (T): H 7.663 7.663 8.679 -1.016 RESID 56 (W): N 130.540 130.540 128.089 2.451 RESID 56 (W): CA 54.800 54.800 55.630 -0.830 RESID 56 (W): H 9.075 9.075 8.316 0.759 RESID 58 (F): HA 4.540 4.540 3.963 0.577 RESID 58 (F): C 177.070 177.070 175.821 1.249 RESID 58 (F): CA 55.460 55.460 59.469 -4.009 RESID 58 (F): CB 41.200 41.200 38.757 2.443 RESID 59 (G): N 109.796 109.796 103.207 6.589 RESID 59 (G): CA 45.763 45.763 44.014 1.749 RESID 59 (G): H 8.392 8.392 6.320 2.072 RESID 60 (E): C 175.660 175.660 175.561 0.099 RESID 61 (I): N 122.380 122.380 120.744 1.636 RESID 61 (I): HA 4.440 4.440 3.515 0.925 RESID 61 (I): CA 62.100 62.100 62.757 -0.657 RESID 61 (I): CB 38.750 38.750 37.076 1.674 RESID 61 (I): H 8.436 8.436 8.258 0.178 RESID 62 (Q): CB 30.570 30.570 29.253 1.317 RESID 63 (E): HA 4.030 4.030 3.873 0.157 RESID 63 (E): C 177.134 177.134 177.662 -0.528 RESID 63 (E): CA 60.520 60.520 60.796 -0.276 RESID 63 (E): CB 29.650 29.650 29.533 0.117 RESID 64 (D): N 119.630 119.630 117.826 1.804 RESID 64 (D): HA 4.592 4.592 4.478 0.114 RESID 64 (D): C 178.680 178.680 177.216 1.464 RESID 64 (D): CA 57.823 57.823 56.529 1.294 RESID 64 (D): CB 41.100 41.100 40.235 0.865 RESID 65 (W): N 120.535 120.535 121.384 -0.849 RESID 65 (W): HA 4.325 4.325 4.593 -0.268 RESID 65 (W): C 178.684 178.684 177.679 1.005 RESID 65 (W): CA 60.500 60.500 61.306 -0.805 RESID 65 (W): CB 30.100 30.100 31.064 -0.964 RESID 65 (W): H 7.416 7.416 7.865 -0.449 RESID 66 (E): N 120.760 120.760 120.756 0.004 RESID 66 (E): HA 3.820 3.820 4.124 -0.304 RESID 66 (E): C 178.860 178.860 178.916 -0.056 RESID 66 (E): CA 60.100 60.100 59.731 0.369 RESID 66 (E): CB 29.010 29.010 29.550 -0.540 RESID 67 (A): N 118.972 118.972 121.773 -2.801 RESID 67 (A): HA 4.247 4.247 4.185 0.062 RESID 67 (A): C 179.610 179.610 178.897 0.713 RESID 67 (A): CA 54.600 54.600 54.892 -0.292 RESID 67 (A): CB 18.788 18.788 18.910 -0.122 RESID 67 (A): H 7.690 7.690 8.456 -0.766 RESID 68 (V): N 107.530 107.530 110.468 -2.938 RESID 68 (V): HA 4.710 4.710 4.361 0.349 RESID 68 (V): C 176.800 176.800 177.183 -0.383 RESID 68 (V): CA 60.060 60.060 62.370 -2.310 RESID 68 (V): CB 32.600 32.600 32.401 0.199 RESID 68 (V): H 7.240 7.240 7.543 -0.303 RESID 69 (W): N 126.960 126.960 125.575 1.385 RESID 69 (W): HA 4.182 4.182 4.063 0.119 RESID 69 (W): C 178.640 178.640 176.793 1.847 RESID 69 (W): CA 61.300 61.300 63.242 -1.942 RESID 69 (W): CB 31.570 31.570 29.655 1.915 RESID 69 (W): H 7.810 7.810 8.215 -0.405 RESID 70 (D): N 114.644 114.644 116.817 -2.173 RESID 70 (D): HA 4.519 4.519 4.164 0.355 RESID 70 (D): C 178.685 178.685 178.006 0.679 RESID 70 (D): CA 56.000 56.000 56.467 -0.467 RESID 70 (D): CB 39.810 39.810 40.987 -1.177 RESID 71 (Q): N 120.100 120.100 117.104 2.996 RESID 71 (Q): HA 4.190 4.190 4.197 -0.007 RESID 71 (Q): C 178.870 178.870 177.733 1.137 RESID 71 (Q): CA 57.617 57.617 57.007 0.610 RESID 71 (Q): CB 28.820 28.820 29.570 -0.750 RESID 71 (Q): H 7.980 7.980 7.764 0.216 RESID 72 (L): N 117.535 117.535 118.741 -1.206 RESID 72 (L): HA 3.797 3.797 3.861 -0.064 RESID 72 (L): C 178.308 178.308 177.766 0.542 RESID 72 (L): CA 57.340 57.340 57.124 0.216 RESID 72 (L): CB 41.700 41.700 41.616 0.084 RESID 72 (L): H 7.435 7.435 7.416 0.019 RESID 73 (D): N 115.534 115.534 116.213 -0.679 RESID 73 (D): HA 4.150 4.150 4.340 -0.190 RESID 73 (D): C 177.553 177.553 176.979 0.574 RESID 73 (D): CA 57.350 57.350 56.172 1.178 RESID 73 (D): CB 40.040 40.040 41.304 -1.264 RESID 74 (D): N 117.300 117.300 119.994 -2.694 RESID 74 (D): HA 4.706 4.706 4.497 0.209 RESID 74 (D): C 176.424 176.424 177.196 -0.772 RESID 74 (D): CA 54.170 54.170 55.233 -1.063 RESID 74 (D): CB 41.820 41.820 41.398 0.422 RESID 75 (L): N 118.500 118.500 120.502 -2.002 RESID 75 (L): HA 4.295 4.295 4.183 0.112 RESID 75 (L): C 176.800 176.800 176.315 0.485 RESID 75 (L): CA 54.400 54.400 55.155 -0.755 RESID 75 (L): CB 43.280 43.280 41.892 1.388 RESID 75 (L): H 6.966 6.966 7.528 -0.562 RESID 76 (N): N 123.040 123.040 119.795 3.245 RESID 76 (N): HA 4.862 4.862 4.744 0.118 RESID 76 (N): C 174.927 174.927 174.111 0.816 RESID 76 (N): CA 51.881 51.881 53.216 -1.335 RESID 76 (N): CB 37.510 37.510 39.635 -2.125 RESID 76 (N): H 9.882 9.882 9.090 0.792 RESID 77 (L): N 123.614 123.614 123.495 0.119 RESID 77 (L): HA 4.370 4.370 4.615 -0.245 RESID 77 (L): C 175.110 175.110 176.133 -1.023 RESID 77 (L): CA 52.200 52.200 53.204 -1.004 RESID 77 (L): CB 42.786 42.786 42.958 -0.172 RESID 77 (L): H 8.700 8.700 8.689 0.011 RESID 78 (E): N 120.822 120.822 121.603 -0.781 RESID 78 (E): HA 3.900 3.900 4.098 -0.198 RESID 78 (E): C 178.670 178.670 177.982 0.688 RESID 78 (E): CA 58.700 58.700 57.998 0.702 RESID 78 (E): CB 29.467 29.467 29.366 0.101 RESID 79 (G): N 113.160 113.160 112.762 0.398 RESID 79 (G): C 174.523 174.523 174.091 0.432 RESID 79 (G): CA 45.420 45.420 45.480 -0.060 RESID 79 (G): H 8.450 8.450 8.516 -0.066 RESID 80 (K): N 120.283 120.283 120.487 -0.204 RESID 80 (K): HA 4.358 4.358 4.329 0.029 RESID 80 (K): C 175.304 175.304 176.052 -0.748 RESID 80 (K): CA 56.890 56.890 56.265 0.625 RESID 80 (K): CB 33.120 33.120 33.803 -0.683 RESID 81 (I): N 122.288 122.288 122.514 -0.226 RESID 81 (I): HA 4.806 4.806 4.527 0.279 RESID 81 (I): C 174.750 174.750 175.350 -0.600 RESID 81 (I): CA 59.820 59.820 61.810 -1.990 RESID 81 (I): CB 38.850 38.850 38.511 0.339 RESID 81 (I): H 7.405 7.405 7.958 -0.553 RESID 82 (V): N 127.793 127.793 127.237 0.556 RESID 82 (V): HA 5.280 5.280 5.030 0.250 RESID 82 (V): C 172.680 172.680 174.346 -1.666 RESID 82 (V): CA 60.100 60.100 60.759 -0.659 RESID 82 (V): CB 35.280 35.280 35.289 -0.009 RESID 82 (V): H 8.800 8.800 9.147 -0.347 RESID 83 (A): N 130.911 130.911 129.760 1.151 RESID 83 (A): HA 5.389 5.389 5.720 -0.331 RESID 83 (A): C 175.870 175.870 176.328 -0.458 RESID 83 (A): CA 50.000 50.000 49.631 0.369 RESID 83 (A): CB 23.722 23.722 21.682 2.040 RESID 83 (A): H 9.252 9.252 9.162 0.090 RESID 84 (L): N 124.269 124.269 122.381 1.888 RESID 84 (L): HA 5.508 5.508 5.126 0.382 RESID 84 (L): C 175.490 175.490 175.631 -0.141 RESID 84 (L): CA 53.670 53.670 54.298 -0.628 RESID 84 (L): CB 45.000 45.000 45.211 -0.211 RESID 84 (L): H 10.378 10.378 8.628 1.750 RESID 85 (Y): N 115.826 115.826 119.858 -4.032 RESID 85 (Y): HA 4.950 4.950 5.335 -0.385 RESID 85 (Y): C 172.661 172.661 173.885 -1.224 RESID 85 (Y): CA 55.853 55.853 55.112 0.741 RESID 85 (Y): CB 43.200 43.200 41.560 1.640 RESID 85 (Y): H 9.200 9.200 8.826 0.374 RESID 86 (G): N 106.802 106.802 105.930 0.872 RESID 86 (G): C 170.348 170.348 171.332 -0.984 RESID 86 (G): CA 44.687 44.687 45.009 -0.322 RESID 86 (G): H 8.752 8.752 8.217 0.535 RESID 87 (L): N 120.860 120.860 118.206 2.654 RESID 87 (L): HA 5.476 5.476 5.170 0.306 RESID 87 (L): C 177.720 177.720 176.455 1.265 RESID 87 (L): CA 52.630 52.630 53.093 -0.462 RESID 87 (L): CB 45.900 45.900 44.992 0.908 RESID 87 (L): H 6.320 6.320 8.202 -1.882 RESID 88 (G): N 109.910 109.910 106.587 3.323 RESID 88 (G): C 171.386 171.386 171.582 -0.196 RESID 88 (G): CA 45.710 45.710 45.944 -0.234 RESID 88 (G): H 8.320 8.320 7.977 0.343 RESID 89 (D): N 121.580 121.580 119.704 1.876 RESID 89 (D): HA 5.190 5.190 5.382 -0.192 RESID 89 (D): C 176.608 176.608 176.261 0.347 RESID 89 (D): CA 52.200 52.200 52.786 -0.586 RESID 89 (D): CB 41.900 41.900 41.868 0.032 RESID 90 (Q): N 123.900 123.900 125.367 -1.467 RESID 90 (Q): HA 3.645 3.645 4.173 -0.528 RESID 90 (Q): C 173.523 173.523 176.288 -2.765 RESID 90 (Q): CA 58.706 58.706 57.734 0.972 RESID 90 (Q): CB 28.800 28.800 28.951 -0.151 RESID 90 (Q): H 8.726 8.726 9.319 -0.593 RESID 91 (L): N 117.080 117.080 119.017 -1.937 RESID 91 (L): HA 4.470 4.470 4.212 0.258 RESID 91 (L): C 179.840 179.840 178.273 1.567 RESID 91 (L): CA 55.800 55.800 55.961 -0.161 RESID 91 (L): CB 41.640 41.640 42.191 -0.551 RESID 91 (L): H 7.092 7.092 8.714 -1.622 RESID 92 (G): N 110.460 110.460 106.376 4.084 RESID 92 (G): C 174.824 174.824 175.128 -0.304 RESID 92 (G): CA 46.390 46.390 46.678 -0.288 RESID 92 (G): H 9.243 9.243 8.463 0.780 RESID 93 (Y): N 118.140 118.140 120.098 -1.958 RESID 93 (Y): HA 5.173 5.173 5.090 0.083 RESID 93 (Y): C 177.805 177.805 178.236 -0.431 RESID 93 (Y): CA 57.430 57.430 57.561 -0.131 RESID 93 (Y): CB 39.300 39.300 39.621 -0.321 RESID 93 (Y): H 7.252 7.252 7.748 -0.496 RESID 94 (G): N 112.455 112.455 107.075 5.380 RESID 94 (G): C 177.740 177.740 176.177 1.563 RESID 94 (G): CA 49.880 49.880 46.878 3.002 RESID 94 (G): H 8.154 8.154 8.436 -0.282 RESID 95 (E): N 123.040 123.040 122.068 0.972 RESID 95 (E): HA 4.000 4.000 3.953 0.047 RESID 95 (E): C 175.145 175.145 176.552 -1.407 RESID 95 (E): CA 57.950 57.950 58.544 -0.593 RESID 95 (E): CB 27.400 27.400 29.209 -1.809 RESID 96 (W): N 118.000 118.000 114.888 3.112 RESID 96 (W): HA 5.213 5.213 5.061 0.152 RESID 96 (W): C 176.616 176.616 175.484 1.132 RESID 96 (W): CA 57.120 57.120 55.555 1.565 RESID 96 (W): CB 29.970 29.970 28.848 1.123 RESID 96 (W): H 7.785 7.785 7.974 -0.189 RESID 97 (F): N 123.268 123.268 122.798 0.470 RESID 97 (F): HA 4.660 4.660 4.429 0.231 RESID 97 (F): CA 58.742 58.742 59.976 -1.234 RESID 97 (F): CB 40.835 40.835 39.824 1.011 RESID 97 (F): H 7.054 7.054 7.650 -0.596 RESID 98 (L): HA 3.440 3.440 3.558 -0.118 RESID 98 (L): C 176.613 176.613 176.953 -0.340 RESID 98 (L): CA 56.000 56.000 55.256 0.744 RESID 98 (L): CB 38.600 38.600 39.291 -0.691 RESID 98 (L): H 8.584 8.584 8.124 0.460 RESID 99 (D): N 123.268 123.268 120.281 2.987 RESID 99 (D): HA 3.965 3.965 4.356 -0.391 RESID 99 (D): C 178.876 178.876 177.021 1.855 RESID 99 (D): CA 59.260 59.260 57.561 1.699 RESID 99 (D): CB 40.350 40.350 41.240 -0.891 RESID 100 (A): N 119.124 119.124 121.155 -2.031 RESID 100 (A): HA 3.822 3.822 4.213 -0.391 RESID 100 (A): C 178.490 178.490 179.262 -0.772 RESID 100 (A): CA 55.100 55.100 54.573 0.527 RESID 100 (A): CB 19.700 19.700 18.246 1.454 RESID 100 (A): H 8.400 8.400 7.768 0.632 RESID 101 (L): N 118.687 118.687 120.687 -2.000 RESID 101 (L): HA 3.674 3.674 4.022 -0.348 RESID 101 (L): C 179.050 179.050 178.671 0.379 RESID 101 (L): CA 57.800 57.800 57.264 0.536 RESID 101 (L): CB 42.650 42.650 41.611 1.039 RESID 101 (L): H 6.518 6.518 7.538 -1.020 RESID 102 (G): N 104.410 104.410 106.633 -2.223 RESID 102 (G): C 176.056 176.056 176.017 0.039 RESID 102 (G): CA 47.750 47.750 47.240 0.510 RESID 102 (G): H 7.712 7.712 8.050 -0.338 RESID 103 (M): N 120.550 120.550 121.817 -1.267 RESID 103 (M): HA 4.256 4.256 4.331 -0.075 RESID 103 (M): C 179.650 179.650 178.500 1.150 RESID 103 (M): CA 59.450 59.450 59.595 -0.145 RESID 103 (M): CB 32.300 32.300 32.794 -0.494 RESID 103 (M): H 8.485 8.485 8.310 0.175 RESID 104 (L): N 123.480 123.480 120.687 2.793 RESID 104 (L): HA 4.061 4.061 4.265 -0.204 RESID 104 (L): C 177.750 177.750 178.824 -1.074 RESID 104 (L): CA 58.100 58.100 57.704 0.396 RESID 104 (L): CB 41.450 41.450 41.291 0.159 RESID 104 (L): H 8.392 8.392 8.340 0.052 RESID 105 (H): N 119.570 119.570 119.881 -0.311 RESID 105 (H): HA 3.852 3.852 4.150 -0.298 RESID 105 (H): C 177.550 177.550 177.009 0.541 RESID 105 (H): CA 61.000 61.000 60.566 0.434 RESID 105 (H): CB 28.820 28.820 29.913 -1.093 RESID 105 (H): H 8.247 8.247 8.560 -0.313 RESID 106 (D): N 119.780 119.780 119.372 0.408 RESID 106 (D): HA 4.333 4.333 4.364 -0.031 RESID 106 (D): C 179.410 179.410 178.447 0.963 RESID 106 (D): CA 57.800 57.800 57.116 0.684 RESID 106 (D): CB 40.600 40.600 41.245 -0.645 RESID 107 (K): N 121.660 121.660 118.550 3.110 RESID 107 (K): HA 4.100 4.100 4.038 0.062 RESID 107 (K): C 178.316 178.316 178.376 -0.060 RESID 107 (K): CA 58.750 58.750 58.953 -0.203 RESID 107 (K): CB 31.850 31.850 32.500 -0.650 RESID 108 (L): N 116.050 116.050 117.690 -1.640 RESID 108 (L): HA 4.010 4.010 4.411 -0.401 RESID 108 (L): C 179.050 179.050 178.906 0.144 RESID 108 (L): CA 56.240 56.240 55.938 0.302 RESID 108 (L): CB 41.800 41.800 42.444 -0.644 RESID 108 (L): H 8.072 8.072 7.640 0.432 RESID 109 (S): N 116.280 116.280 115.807 0.473 RESID 109 (S): HA 4.300 4.300 4.344 -0.044 RESID 109 (S): C 175.848 175.848 175.795 0.053 RESID 109 (S): CA 62.410 62.410 62.156 0.255 RESID 109 (S): CB 62.850 62.850 62.989 -0.139 RESID 109 (S): H 8.366 8.366 8.146 0.220 RESID 110 (T): N 110.416 110.416 110.206 0.210 RESID 110 (T): HA 4.614 4.614 4.362 0.252 RESID 110 (T): C 175.675 175.675 175.368 0.307 RESID 110 (T): CA 62.030 62.030 63.544 -1.514 RESID 110 (T): CB 68.810 68.810 68.798 0.012 RESID 110 (T): H 7.185 7.185 7.932 -0.747 RESID 111 (K): N 120.090 120.090 120.921 -0.831 RESID 111 (K): HA 4.513 4.513 4.426 0.087 RESID 111 (K): C 176.814 176.814 176.656 0.158 RESID 111 (K): CA 55.730 55.730 55.705 0.025 RESID 111 (K): CB 30.930 30.930 32.464 -1.534 RESID 112 (G): N 107.540 107.540 107.854 -0.314 RESID 112 (G): C 176.223 176.223 174.225 1.998 RESID 112 (G): CA 46.926 46.926 45.320 1.606 RESID 112 (G): H 8.315 8.315 7.595 0.720 RESID 113 (V): N 113.536 113.536 114.657 -1.121 RESID 113 (V): HA 4.494 4.494 4.238 0.256 RESID 113 (V): C 174.560 174.560 174.766 -0.206 RESID 113 (V): CA 59.550 59.550 60.947 -1.397 RESID 113 (V): CB 32.800 32.800 32.221 0.579 RESID 113 (V): H 6.835 6.835 7.012 -0.177 RESID 114 (K): N 122.920 122.920 121.610 1.310 RESID 114 (K): HA 4.494 4.494 4.450 0.044 RESID 114 (K): C 174.925 174.925 174.676 0.249 RESID 114 (K): CA 54.280 54.280 54.198 0.082 RESID 114 (K): CB 33.630 33.630 34.535 -0.904 RESID 115 (F): N 123.140 123.140 124.115 -0.975 RESID 115 (F): HA 5.700 5.700 5.501 0.199 RESID 115 (F): C 177.580 177.580 176.130 1.450 RESID 115 (F): CA 58.677 58.677 57.505 1.172 RESID 115 (F): CB 41.120 41.120 40.374 0.746 RESID 115 (F): H 8.506 8.506 8.622 -0.116 RESID 116 (V): N 115.737 115.737 115.128 0.609 RESID 116 (V): HA 4.478 4.478 4.435 0.043 RESID 116 (V): C 175.300 175.300 175.988 -0.688 RESID 116 (V): CA 58.877 58.877 60.028 -1.151 RESID 116 (V): CB 34.120 34.120 34.675 -0.555 RESID 116 (V): H 8.860 8.860 8.897 -0.037 RESID 117 (G): N 108.137 108.137 110.274 -2.137 RESID 117 (G): C 176.110 176.110 175.106 1.004 RESID 117 (G): CA 47.500 47.500 45.711 1.790 RESID 117 (G): H 9.838 9.838 9.546 0.292 RESID 118 (Y): N 120.380 120.380 119.503 0.877 RESID 118 (Y): HA 4.970 4.970 4.704 0.266 RESID 118 (Y): C 177.630 177.630 175.701 1.929 RESID 118 (Y): CA 55.800 55.800 57.806 -2.006 RESID 118 (Y): CB 35.970 35.970 38.748 -2.778 RESID 118 (Y): H 8.652 8.652 7.993 0.659 RESID 119 (W): N 126.040 126.040 122.558 3.482 RESID 119 (W): HA 6.021 6.021 5.132 0.889 RESID 119 (W): C 173.000 173.000 173.494 -0.494 RESID 119 (W): CA 53.820 53.820 54.461 -0.641 RESID 119 (W): CB 36.050 36.050 33.788 2.262 RESID 119 (W): H 8.070 8.070 8.503 -0.433 RESID 120 (P): HA 4.784 4.784 4.522 0.262 RESID 120 (P): C 176.870 176.870 176.613 0.257 RESID 120 (P): CA 63.780 63.780 63.163 0.617 RESID 120 (P): CB 31.990 31.990 31.857 0.133 RESID 121 (T): N 109.310 109.310 115.667 -6.357 RESID 121 (T): HA 4.073 4.073 3.838 0.235 RESID 121 (T): C 176.324 176.324 174.762 1.562 RESID 121 (T): CA 61.250 61.250 63.528 -2.278 RESID 121 (T): CB 69.730 69.730 68.805 0.925 RESID 121 (T): H 7.370 7.370 8.593 -1.223 RESID 122 (E): N 123.937 123.937 122.297 1.640 RESID 122 (E): HA 4.224 4.224 4.122 0.102 RESID 122 (E): C 177.737 177.737 177.522 0.215 RESID 122 (E): CA 58.200 58.200 57.647 0.553 RESID 122 (E): CB 29.800 29.800 29.395 0.405 RESID 123 (G): N 114.563 114.563 112.407 2.156 RESID 123 (G): C 173.783 173.783 174.510 -0.727 RESID 123 (G): CA 45.380 45.380 45.308 0.072 RESID 123 (G): H 9.144 9.144 8.797 0.347 RESID 124 (Y): N 118.800 118.800 120.724 -1.924 RESID 124 (Y): HA 5.218 5.218 4.748 0.470 RESID 124 (Y): C 175.673 175.673 176.187 -0.514 RESID 124 (Y): CA 56.950 56.950 58.085 -1.135 RESID 124 (Y): CB 41.100 41.100 40.297 0.803 RESID 124 (Y): H 7.895 7.895 8.021 -0.126 RESID 125 (E): N 124.790 124.790 122.428 2.362 RESID 125 (E): HA 4.685 4.685 4.503 0.182 RESID 125 (E): C 172.877 172.877 175.224 -2.347 RESID 125 (E): CA 55.700 55.700 55.323 0.377 RESID 125 (E): CB 31.340 31.340 31.578 -0.238 RESID 126 (F): N 118.670 118.670 119.789 -1.119 RESID 126 (F): HA 4.841 4.841 5.272 -0.431 RESID 126 (F): C 173.800 173.800 174.556 -0.756 RESID 126 (F): CA 56.950 56.950 57.053 -0.103 RESID 126 (F): CB 40.300 40.300 40.464 -0.164 RESID 126 (F): H 7.645 7.645 7.963 -0.318 RESID 127 (T): N 107.038 107.038 117.087 -10.049 RESID 127 (T): HA 4.370 4.370 4.361 0.009 RESID 127 (T): C 175.100 175.100 175.470 -0.370 RESID 127 (T): CA 61.080 61.080 62.753 -1.673 RESID 127 (T): CB 70.500 70.500 69.570 0.930 RESID 127 (T): H 7.306 7.306 8.557 -1.251 RESID 128 (S): N 118.150 118.150 118.278 -0.128 RESID 128 (S): HA 4.650 4.650 4.655 -0.005 RESID 128 (S): C 175.760 175.760 173.677 2.083 RESID 128 (S): CA 55.813 55.813 57.344 -1.531 RESID 128 (S): CB 65.300 65.300 64.075 1.225 RESID 128 (S): H 7.354 7.354 7.842 -0.488 RESID 129 (P): HA 4.764 4.764 4.566 0.198 RESID 129 (P): C 178.860 178.860 178.063 0.797 RESID 129 (P): CA 62.728 62.728 63.841 -1.113 RESID 129 (P): CB 32.400 32.400 32.447 -0.047 RESID 130 (K): N 122.158 122.158 120.235 1.923 RESID 130 (K): HA 4.210 4.210 4.103 0.107 RESID 130 (K): C 176.890 176.890 175.526 1.364 RESID 130 (K): CA 61.375 61.375 60.874 0.501 RESID 130 (K): CB 30.350 30.350 31.089 -0.739 RESID 131 (P): HA 4.533 4.533 4.386 0.147 RESID 131 (P): C 173.810 173.810 175.913 -2.103 RESID 131 (P): CA 64.510 64.510 63.632 0.878 RESID 131 (P): CB 31.745 31.745 31.511 0.234 RESID 132 (V): N 114.480 114.480 112.463 2.017 RESID 132 (V): HA 5.158 5.158 4.992 0.166 RESID 132 (V): C 175.137 175.137 174.060 1.077 RESID 132 (V): CA 59.800 59.800 59.167 0.632 RESID 132 (V): CB 34.780 34.780 35.687 -0.907 RESID 132 (V): H 6.716 6.716 7.509 -0.793 RESID 133 (I): N 120.670 120.670 113.910 6.760 RESID 133 (I): HA 4.392 4.392 4.531 -0.139 RESID 133 (I): C 175.485 175.485 174.929 0.556 RESID 133 (I): CA 60.000 60.000 59.422 0.578 RESID 133 (I): CB 42.020 42.020 40.469 1.551 RESID 133 (I): H 8.740 8.740 8.377 0.363 RESID 134 (A): N 122.454 122.454 123.260 -0.806 RESID 134 (A): HA 3.953 3.953 3.976 -0.023 RESID 134 (A): C 178.387 178.387 177.808 0.579 RESID 134 (A): CA 53.050 53.050 53.468 -0.418 RESID 134 (A): CB 16.982 16.982 18.400 -1.418 RESID 134 (A): H 8.490 8.490 8.511 -0.021 RESID 135 (D): N 117.310 117.310 123.071 -5.761 RESID 135 (D): HA 4.244 4.244 4.575 -0.331 RESID 135 (D): C 176.390 176.390 176.944 -0.554 RESID 135 (D): CA 55.120 55.120 53.174 1.946 RESID 135 (D): CB 39.865 39.865 39.702 0.163 RESID 136 (G): N 104.336 104.336 109.184 -4.848 RESID 136 (G): C 174.940 174.940 175.581 -0.641 RESID 136 (G): CA 45.150 45.150 46.083 -0.933 RESID 136 (G): H 7.592 7.592 8.233 -0.641 RESID 137 (Q): N 118.675 118.675 117.961 0.714 RESID 137 (Q): HA 4.062 4.062 4.366 -0.304 RESID 137 (Q): C 176.420 176.420 175.363 1.057 RESID 137 (Q): CA 57.760 57.760 56.531 1.229 RESID 137 (Q): CB 30.400 30.400 29.869 0.531 RESID 137 (Q): H 7.843 7.843 7.841 0.002 RESID 138 (L): N 118.160 118.160 119.248 -1.088 RESID 138 (L): HA 4.961 4.961 4.492 0.469 RESID 138 (L): C 175.700 175.700 174.156 1.544 RESID 138 (L): CA 53.705 53.705 54.556 -0.851 RESID 138 (L): CB 46.480 46.480 46.083 0.397 RESID 138 (L): H 7.356 7.356 7.206 0.150 RESID 139 (F): N 119.060 119.060 122.300 -3.240 RESID 139 (F): HA 5.344 5.344 4.759 0.585 RESID 139 (F): C 178.850 178.850 177.467 1.383 RESID 139 (F): CA 56.670 56.670 57.556 -0.886 RESID 139 (F): CB 43.652 43.652 39.644 4.008 RESID 139 (F): H 10.026 10.026 9.139 0.887 RESID 140 (V): N 109.905 109.905 118.860 -8.955 RESID 140 (V): HA 3.500 3.500 3.066 0.434 RESID 140 (V): C 172.860 172.860 175.040 -2.180 RESID 140 (V): CA 61.812 61.812 62.041 -0.229 RESID 140 (V): CB 30.250 30.250 30.275 -0.025 RESID 140 (V): H 7.550 7.550 8.475 -0.925 RESID 141 (G): N 106.600 106.600 106.314 0.286 RESID 141 (G): C 171.350 171.350 172.738 -1.388 RESID 141 (G): CA 45.460 45.460 44.167 1.293 RESID 141 (G): H 7.052 7.052 7.302 -0.250 RESID 142 (L): N 117.820 117.820 119.992 -2.172 RESID 142 (L): HA 4.962 4.962 3.873 1.089 RESID 142 (L): CA 55.600 55.600 54.410 1.190 RESID 142 (L): CB 37.930 37.930 42.099 -4.169 RESID 142 (L): H 7.643 7.643 8.318 -0.675 RESID 143 (A): HA 4.220 4.220 3.835 0.385 RESID 143 (A): C 175.505 175.505 175.941 -0.436 RESID 143 (A): CA 49.600 49.600 50.735 -1.135 RESID 143 (A): CB 23.330 23.330 18.574 4.756 RESID 144 (L): N 124.960 124.960 122.651 2.309 RESID 144 (L): HA 4.780 4.780 4.518 0.262 RESID 144 (L): C 174.700 174.700 174.880 -0.180 RESID 144 (L): CA 52.790 52.790 53.563 -0.773 RESID 144 (L): CB 45.300 45.300 45.332 -0.032 RESID 144 (L): H 8.583 8.583 7.484 1.099 RESID 145 (D): N 119.100 119.100 121.164 -2.064 RESID 145 (D): HA 5.422 5.422 5.300 0.122 RESID 145 (D): C 176.180 176.180 175.913 0.267 RESID 145 (D): CA 53.600 53.600 52.956 0.643 RESID 145 (D): CB 43.180 43.180 43.987 -0.807 RESID 147 (T): HA 4.093 4.093 4.447 -0.354 RESID 147 (T): C 175.858 175.858 175.107 0.751 RESID 147 (T): CA 66.400 66.400 63.469 2.931 RESID 147 (T): CB 69.400 69.400 70.609 -1.209 RESID 147 (T): H 8.745 8.745 8.427 0.318 RESID 148 (N): N 115.408 115.408 119.349 -3.941 RESID 148 (N): HA 5.010 5.010 4.616 0.394 RESID 148 (N): C 175.750 175.750 174.887 0.863 RESID 148 (N): CA 53.400 53.400 55.104 -1.704 RESID 148 (N): CB 41.900 41.900 39.301 2.599 RESID 148 (N): H 8.975 8.975 8.899 0.076 RESID 149 (Q): N 117.900 117.900 116.134 1.766 RESID 149 (Q): HA 4.936 4.936 4.534 0.402 RESID 149 (Q): C 178.280 178.280 174.916 3.364 RESID 149 (Q): CA 53.730 53.730 55.044 -1.314 RESID 149 (Q): CB 29.790 29.790 32.353 -2.563 RESID 149 (Q): H 7.430 7.430 7.636 -0.206 RESID 150 (Y): N 121.060 121.060 121.736 -0.676 RESID 150 (Y): HA 4.671 4.671 4.463 0.208 RESID 150 (Y): C 178.680 178.680 175.726 2.954 RESID 150 (Y): CA 57.930 57.930 59.797 -1.867 RESID 150 (Y): CB 38.860 38.860 39.846 -0.986 RESID 150 (Y): H 8.115 8.115 8.644 -0.529 RESID 151 (D): N 121.175 121.175 120.823 0.352 RESID 151 (D): CA 57.000 57.000 56.711 0.289 RESID 151 (D): CB 42.000 42.000 40.648 1.352 RESID 152 (L): HA 4.590 4.590 4.654 -0.064 RESID 152 (L): C 178.300 178.300 177.320 0.980 RESID 152 (L): CA 54.788 54.788 55.374 -0.586 RESID 152 (L): CB 42.200 42.200 41.953 0.247 RESID 153 (S): N 116.170 116.170 118.242 -2.072 RESID 153 (S): HA 3.911 3.911 4.011 -0.100 RESID 153 (S): CA 63.400 63.400 61.865 1.535 RESID 153 (S): CB 63.200 63.200 62.838 0.362 RESID 153 (S): H 7.378 7.378 7.572 -0.194 RESID 154 (D): N 121.640 121.640 120.871 0.769 RESID 154 (D): HA 4.240 4.240 4.258 -0.018 RESID 154 (D): CA 59.300 59.300 57.578 1.722 RESID 154 (D): CB 40.000 40.000 40.806 -0.806 RESID 155 (E): HA 4.170 4.170 3.955 0.215 RESID 155 (E): C 179.420 179.420 178.900 0.520 RESID 155 (E): CA 59.200 59.200 59.284 -0.084 RESID 155 (E): CB 29.480 29.480 29.602 -0.121 RESID 156 (R): N 121.230 121.230 118.286 2.944 RESID 156 (R): HA 4.276 4.276 4.290 -0.014 RESID 156 (R): C 177.350 177.350 179.416 -2.066 RESID 156 (R): CA 59.950 59.950 58.129 1.821 RESID 156 (R): CB 31.100 31.100 29.500 1.601 RESID 157 (I): N 118.190 118.190 120.607 -2.417 RESID 157 (I): HA 3.430 3.430 3.699 -0.269 RESID 157 (I): C 178.480 178.480 178.304 0.176 RESID 157 (I): CA 66.560 66.560 65.457 1.103 RESID 157 (I): CB 38.480 38.480 37.685 0.795 RESID 157 (I): H 8.705 8.705 7.981 0.724 RESID 158 (Q): N 119.975 119.975 120.871 -0.896 RESID 158 (Q): HA 3.956 3.956 3.903 0.053 RESID 158 (Q): C 178.730 178.730 178.322 0.408 RESID 158 (Q): CA 60.700 60.700 59.582 1.118 RESID 158 (Q): CB 28.482 28.482 28.354 0.129 RESID 158 (Q): H 8.262 8.262 8.541 -0.279 RESID 159 (S): N 115.466 115.466 114.735 0.731 RESID 159 (S): HA 4.446 4.446 4.247 0.199 RESID 159 (S): C 177.320 177.320 176.882 0.438 RESID 159 (S): CA 63.500 63.500 60.978 2.522 RESID 159 (S): CB 63.818 63.818 63.024 0.794 RESID 159 (S): H 8.440 8.440 8.009 0.431 RESID 160 (W): N 126.784 126.784 124.903 1.881 RESID 160 (W): HA 4.454 4.454 4.418 0.036 RESID 160 (W): C 177.934 177.934 177.624 0.310 RESID 160 (W): CA 62.745 62.745 61.999 0.746 RESID 160 (W): CB 29.350 29.350 29.311 0.039 RESID 160 (W): H 9.243 9.243 7.718 1.525 RESID 161 (C): N 116.395 116.395 118.597 -2.202 RESID 161 (C): HA 3.886 3.886 3.712 0.174 RESID 161 (C): C 176.245 176.245 177.018 -0.773 RESID 161 (C): CA 65.300 65.300 64.626 0.673 RESID 161 (C): CB 27.723 27.723 26.975 0.748 RESID 161 (C): H 8.845 8.845 9.038 -0.193 RESID 162 (E): N 118.030 118.030 119.549 -1.519 RESID 162 (E): HA 3.920 3.920 3.869 0.051 RESID 162 (E): C 178.700 178.700 178.726 -0.026 RESID 162 (E): CA 59.800 59.800 59.519 0.281 RESID 162 (E): CB 29.500 29.500 29.232 0.268 RESID 163 (Q): N 120.650 120.650 119.634 1.016 RESID 163 (Q): HA 4.173 4.173 4.050 0.123 RESID 163 (Q): C 179.700 179.700 178.500 1.200 RESID 163 (Q): CA 59.688 59.688 58.967 0.722 RESID 163 (Q): CB 28.900 28.900 28.817 0.083 RESID 163 (Q): H 8.148 8.148 7.739 0.409 RESID 164 (I): N 114.836 114.836 117.066 -2.230 RESID 164 (I): HA 4.060 4.060 3.615 0.445 RESID 164 (I): C 178.676 178.676 177.629 1.047 RESID 164 (I): CA 66.160 66.160 64.463 1.697 RESID 164 (I): CB 37.630 37.630 37.295 0.335 RESID 164 (I): H 8.958 8.958 8.145 0.813 RESID 165 (L): N 123.700 123.700 119.783 3.917 RESID 165 (L): HA 4.100 4.100 4.019 0.081 RESID 165 (L): C 180.548 180.548 178.420 2.128 RESID 165 (L): CA 58.150 58.150 58.347 -0.197 RESID 165 (L): CB 41.130 41.130 41.406 -0.276 RESID 165 (L): H 7.830 7.830 7.790 0.040 RESID 166 (N): N 120.160 120.160 118.510 1.650 RESID 166 (N): HA 4.570 4.570 4.341 0.229 RESID 166 (N): C 175.690 175.690 177.358 -1.668 RESID 166 (N): CA 55.946 55.946 57.017 -1.071 RESID 166 (N): CB 38.480 38.480 38.311 0.169 RESID 166 (N): H 7.706 7.706 7.791 -0.085 RESID 167 (E): N 121.286 121.286 120.577 0.709 RESID 167 (E): HA 4.104 4.104 4.358 -0.254 RESID 167 (E): C 180.520 180.520 178.405 2.115 RESID 167 (E): CA 59.920 59.920 58.892 1.028 RESID 167 (E): CB 30.925 30.925 29.727 1.198 RESID 168 (M): N 118.622 118.622 116.303 2.319 RESID 168 (M): HA 3.996 3.996 4.962 -0.966 RESID 168 (M): C 176.856 176.856 178.422 -1.566 RESID 168 (M): CA 59.500 59.500 58.484 1.016 RESID 168 (M): CB 33.700 33.700 33.361 0.339 RESID 168 (M): H 8.723 8.723 8.384 0.339 RESID 169 (A): N 121.760 121.760 123.600 -1.840 RESID 169 (A): HA 4.156 4.156 4.354 -0.198 RESID 169 (A): C 179.790 179.790 178.808 0.982 RESID 169 (A): CA 54.800 54.800 54.288 0.512 RESID 169 (A): CB 18.220 18.220 18.976 -0.756 RESID 169 (A): H 7.494 7.494 7.897 -0.403 RESID 170 (E): N 116.970 116.970 117.981 -1.011 RESID 170 (E): HA 4.091 4.091 3.893 0.198 RESID 170 (E): C 177.745 177.745 177.765 -0.020 RESID 170 (E): CA 58.000 58.000 58.662 -0.662 RESID 170 (E): CB 29.730 29.730 29.015 0.715 RESID 171 (H): N 118.150 118.150 115.593 2.557 RESID 171 (H): HA 4.470 4.470 4.409 0.061 RESID 171 (H): C 175.848 175.848 175.348 0.500 RESID 171 (H): CA 57.600 57.600 57.275 0.325 RESID 171 (H): CB 30.800 30.800 30.376 0.424 RESID 171 (H): H 7.717 7.717 7.387 0.330 RESID 172 (Y): N 119.483 119.483 116.938 2.545 RESID 172 (Y): HA 4.591 4.591 4.582 0.009 RESID 172 (Y): C 174.590 174.590 176.039 -1.449 RESID 172 (Y): CA 57.813 57.813 57.958 -0.145 RESID 172 (Y): CB 38.900 38.900 39.961 -1.061 RESID 172 (Y): H 7.778 7.778 7.995 -0.217 N HA C CA CB H RESID 3 (M): 3.477 0.421 -1.251 -0.144 -2.340 -0.355 RESID 4 (G): 5.450 ----- -1.449 -0.922 ----- -0.164 RESID 5 (L): 2.440 1.184 1.118 -0.006 1.174 -0.249 RESID 6 (F): 0.884 0.534 0.895 0.666 -0.154 0.207 RESID 7 (Y): 0.382 0.150 -2.294 -1.406 0.198 0.287 RESID 8 (G): 0.006 ----- -1.096 -1.386 ----- -1.485 RESID 9 (S): 4.397 ----- 0.796 -1.670 ----- 1.001 RESID 17 (A): ----- -0.217 -1.268 -0.371 -0.021 -0.159 RESID 18 (A): -0.731 -0.115 -0.623 -0.015 0.598 -1.076 RESID 19 (E): -1.725 -0.376 -0.788 0.071 0.046 ----- RESID 20 (K): 0.395 0.303 -3.901 -2.275 0.519 ----- RESID 21 (I): ----- -0.245 -0.348 0.098 0.026 -0.236 RESID 22 (R): 0.860 -0.440 -1.064 0.474 -0.646 ----- RESID 23 (D): -1.061 -0.107 -0.195 0.306 -0.558 ----- RESID 24 (I): 1.677 -0.117 0.444 0.262 0.254 0.150 RESID 25 (I): 3.315 -0.204 0.058 2.641 -0.994 0.554 RESID 26 (G): 4.015 ----- 1.505 -0.109 ----- 0.204 RESID 27 (P): ----- -0.119 0.177 0.728 -0.094 ----- RESID 28 (E): -0.564 0.038 -0.105 -0.351 -0.619 ----- RESID 29 (L): 6.540 -0.082 0.241 0.749 0.692 0.406 RESID 30 (V): -1.663 -0.158 -1.597 -0.552 0.907 -0.069 RESID 31 (T): 3.187 -0.452 -0.406 0.577 -0.925 -0.840 RESID 32 (L): 2.125 -0.518 -0.718 0.502 0.276 -0.008 RESID 33 (H): -0.311 -0.487 -2.156 0.352 -0.240 0.197 RESID 34 (N): 1.995 -1.158 2.407 0.505 -0.095 -0.549 RESID 35 (L): 2.738 -0.133 -0.823 0.375 1.159 0.729 RESID 36 (K): 2.128 -0.186 -0.391 0.945 0.180 ----- RESID 37 (D): -1.065 -0.010 -0.550 0.160 1.212 ----- RESID 38 (D): -0.541 0.087 -1.328 -2.022 0.594 ----- RESID 39 (S): -4.343 -0.009 0.306 -2.056 1.523 -0.299 RESID 40 (P): ----- -0.285 -1.507 -0.879 -0.439 ----- RESID 41 (K): 2.672 -0.181 0.828 -1.091 0.943 ----- RESID 42 (L): -2.031 -0.054 -0.058 -0.727 0.660 -0.171 RESID 43 (M): 2.001 -0.522 -0.962 0.889 0.732 -0.023 RESID 44 (E): -8.841 -0.362 -1.114 0.181 0.549 ----- RESID 45 (Q): -1.311 0.142 -1.236 -0.915 -0.546 -0.189 RESID 46 (Y): -0.733 0.091 -0.551 0.160 2.701 -0.579 RESID 47 (D): -1.051 0.183 -0.382 -0.362 1.284 ----- RESID 48 (V): 1.742 0.186 -0.277 -1.227 2.467 -0.313 RESID 49 (L): 1.604 0.100 -0.014 -0.882 -1.519 0.533 RESID 50 (I): 0.773 0.952 1.493 -0.553 -1.550 0.137 RESID 51 (L): -0.178 2.040 -0.714 -0.089 -0.800 0.631 RESID 52 (G): -2.043 ----- 2.826 0.463 ----- 1.014 RESID 53 (I): 4.160 -0.148 1.550 -1.866 1.268 1.255 RESID 54 (P): ----- 0.003 -1.641 0.013 0.453 ----- RESID 55 (T): -2.867 0.212 0.490 -0.386 0.567 -1.016 RESID 56 (W): 2.451 ----- ----- -0.830 ----- 0.759 RESID 58 (F): ----- 0.577 1.249 -4.009 2.443 ----- RESID 59 (G): 6.589 ----- ----- 1.749 ----- 2.072 RESID 60 (E): ----- ----- 0.099 ----- ----- ----- RESID 61 (I): 1.636 0.925 ----- -0.657 1.674 0.178 RESID 62 (Q): ----- ----- ----- ----- 1.317 ----- RESID 63 (E): ----- 0.157 -0.528 -0.276 0.117 ----- RESID 64 (D): 1.804 0.114 1.464 1.294 0.865 ----- RESID 65 (W): -0.849 -0.268 1.005 -0.805 -0.964 -0.449 RESID 66 (E): 0.004 -0.304 -0.056 0.369 -0.540 ----- RESID 67 (A): -2.801 0.062 0.713 -0.292 -0.122 -0.766 RESID 68 (V): -2.938 0.349 -0.383 -2.310 0.199 -0.303 RESID 69 (W): 1.385 0.119 1.847 -1.942 1.915 -0.405 RESID 70 (D): -2.173 0.355 0.679 -0.467 -1.177 ----- RESID 71 (Q): 2.996 -0.007 1.137 0.610 -0.750 0.216 RESID 72 (L): -1.206 -0.064 0.542 0.216 0.084 0.019 RESID 73 (D): -0.679 -0.190 0.574 1.178 -1.264 ----- RESID 74 (D): -2.694 0.209 -0.772 -1.063 0.422 ----- RESID 75 (L): -2.002 0.112 0.485 -0.755 1.388 -0.562 RESID 76 (N): 3.245 0.118 0.816 -1.335 -2.125 0.792 RESID 77 (L): 0.119 -0.245 -1.023 -1.004 -0.172 0.011 RESID 78 (E): -0.781 -0.198 0.688 0.702 0.101 ----- RESID 79 (G): 0.398 ----- 0.432 -0.060 ----- -0.066 RESID 80 (K): -0.204 0.029 -0.748 0.625 -0.683 ----- RESID 81 (I): -0.226 0.279 -0.600 -1.990 0.339 -0.553 RESID 82 (V): 0.556 0.250 -1.666 -0.659 -0.009 -0.347 RESID 83 (A): 1.151 -0.331 -0.458 0.369 2.040 0.090 RESID 84 (L): 1.888 0.382 -0.141 -0.628 -0.211 1.750 RESID 85 (Y): -4.032 -0.385 -1.224 0.741 1.640 0.374 RESID 86 (G): 0.872 ----- -0.984 -0.322 ----- 0.535 RESID 87 (L): 2.654 0.306 1.265 -0.462 0.908 -1.882 RESID 88 (G): 3.323 ----- -0.196 -0.234 ----- 0.343 RESID 89 (D): 1.876 -0.192 0.347 -0.586 0.032 ----- RESID 90 (Q): -1.467 -0.528 -2.765 0.972 -0.151 -0.593 RESID 91 (L): -1.937 0.258 1.567 -0.161 -0.551 -1.622 RESID 92 (G): 4.084 ----- -0.304 -0.288 ----- 0.780 RESID 93 (Y): -1.958 0.083 -0.431 -0.131 -0.321 -0.496 RESID 94 (G): 5.380 ----- 1.563 3.002 ----- -0.282 RESID 95 (E): 0.972 0.047 -1.407 -0.593 -1.809 ----- RESID 96 (W): 3.112 0.152 1.132 1.565 1.123 -0.189 RESID 97 (F): 0.470 0.231 ----- -1.234 1.011 -0.596 RESID 98 (L): ----- -0.118 -0.340 0.744 -0.691 0.460 RESID 99 (D): 2.987 -0.391 1.855 1.699 -0.891 ----- RESID 100 (A): -2.031 -0.391 -0.772 0.527 1.454 0.632 RESID 101 (L): -2.000 -0.348 0.379 0.536 1.039 -1.020 RESID 102 (G): -2.223 ----- 0.039 0.510 ----- -0.338 RESID 103 (M): -1.267 -0.075 1.150 -0.145 -0.494 0.175 RESID 104 (L): 2.793 -0.204 -1.074 0.396 0.159 0.052 RESID 105 (H): -0.311 -0.298 0.541 0.434 -1.093 -0.313 RESID 106 (D): 0.408 -0.031 0.963 0.684 -0.645 ----- RESID 107 (K): 3.110 0.062 -0.060 -0.203 -0.650 ----- RESID 108 (L): -1.640 -0.401 0.144 0.302 -0.644 0.432 RESID 109 (S): 0.473 -0.044 0.053 0.255 -0.139 0.220 RESID 110 (T): 0.210 0.252 0.307 -1.514 0.012 -0.747 RESID 111 (K): -0.831 0.087 0.158 0.025 -1.534 ----- RESID 112 (G): -0.314 ----- 1.998 1.606 ----- 0.720 RESID 113 (V): -1.121 0.256 -0.206 -1.397 0.579 -0.177 RESID 114 (K): 1.310 0.044 0.249 0.082 -0.904 ----- RESID 115 (F): -0.975 0.199 1.450 1.172 0.746 -0.116 RESID 116 (V): 0.609 0.043 -0.688 -1.151 -0.555 -0.037 RESID 117 (G): -2.137 ----- 1.004 1.790 ----- 0.292 RESID 118 (Y): 0.877 0.266 1.929 -2.006 -2.778 0.659 RESID 119 (W): 3.482 0.889 -0.494 -0.641 2.262 -0.433 RESID 120 (P): ----- 0.262 0.257 0.617 0.133 ----- RESID 121 (T): -6.357 0.235 1.562 -2.278 0.925 -1.223 RESID 122 (E): 1.640 0.102 0.215 0.553 0.405 ----- RESID 123 (G): 2.156 ----- -0.727 0.072 ----- 0.347 RESID 124 (Y): -1.924 0.470 -0.514 -1.135 0.803 -0.126 RESID 125 (E): 2.362 0.182 -2.347 0.377 -0.238 ----- RESID 126 (F): -1.119 -0.431 -0.756 -0.103 -0.164 -0.318 RESID 127 (T): -10.049 0.009 -0.370 -1.673 0.930 -1.251 RESID 128 (S): -0.128 -0.005 2.083 -1.531 1.225 -0.488 RESID 129 (P): ----- 0.198 0.797 -1.113 -0.047 ----- RESID 130 (K): 1.923 0.107 1.364 0.501 -0.739 ----- RESID 131 (P): ----- 0.147 -2.103 0.878 0.234 ----- RESID 132 (V): 2.017 0.166 1.077 0.632 -0.907 -0.793 RESID 133 (I): 6.760 -0.139 0.556 0.578 1.551 0.363 RESID 134 (A): -0.806 -0.023 0.579 -0.418 -1.418 -0.021 RESID 135 (D): -5.761 -0.331 -0.554 1.946 0.163 ----- RESID 136 (G): -4.848 ----- -0.641 -0.933 ----- -0.641 RESID 137 (Q): 0.714 -0.304 1.057 1.229 0.531 0.002 RESID 138 (L): -1.088 0.469 1.544 -0.851 0.397 0.150 RESID 139 (F): -3.240 0.585 1.383 -0.886 4.008 0.887 RESID 140 (V): -8.955 0.434 -2.180 -0.229 -0.025 -0.925 RESID 141 (G): 0.286 ----- -1.388 1.293 ----- -0.250 RESID 142 (L): -2.172 1.089 ----- 1.190 -4.169 -0.675 RESID 143 (A): ----- 0.385 -0.436 -1.135 4.756 ----- RESID 144 (L): 2.309 0.262 -0.180 -0.773 -0.032 1.099 RESID 145 (D): -2.064 0.122 0.267 0.643 -0.807 ----- RESID 147 (T): ----- -0.354 0.751 2.931 -1.209 0.318 RESID 148 (N): -3.941 0.394 0.863 -1.704 2.599 0.076 RESID 149 (Q): 1.766 0.402 3.364 -1.314 -2.563 -0.206 RESID 150 (Y): -0.676 0.208 2.954 -1.867 -0.986 -0.529 RESID 151 (D): 0.352 ----- ----- 0.289 1.352 ----- RESID 152 (L): ----- -0.064 0.980 -0.586 0.247 ----- RESID 153 (S): -2.072 -0.100 ----- 1.535 0.362 -0.194 RESID 154 (D): 0.769 -0.018 ----- 1.722 -0.806 ----- RESID 155 (E): ----- 0.215 0.520 -0.084 -0.121 ----- RESID 156 (R): 2.944 -0.014 -2.066 1.821 1.601 ----- RESID 157 (I): -2.417 -0.269 0.176 1.103 0.795 0.724 RESID 158 (Q): -0.896 0.053 0.408 1.118 0.129 -0.279 RESID 159 (S): 0.731 0.199 0.438 2.522 0.794 0.431 RESID 160 (W): 1.881 0.036 0.310 0.746 0.039 1.525 RESID 161 (C): -2.202 0.174 -0.773 0.673 0.748 -0.193 RESID 162 (E): -1.519 0.051 -0.026 0.281 0.268 ----- RESID 163 (Q): 1.016 0.123 1.200 0.722 0.083 0.409 RESID 164 (I): -2.230 0.445 1.047 1.697 0.335 0.813 RESID 165 (L): 3.917 0.081 2.128 -0.197 -0.276 0.040 RESID 166 (N): 1.650 0.229 -1.668 -1.071 0.169 -0.085 RESID 167 (E): 0.709 -0.254 2.115 1.028 1.198 ----- RESID 168 (M): 2.319 -0.966 -1.566 1.016 0.339 0.339 RESID 169 (A): -1.840 -0.198 0.982 0.512 -0.756 -0.403 RESID 170 (E): -1.011 0.198 -0.020 -0.662 0.715 ----- RESID 171 (H): 2.557 0.061 0.500 0.325 0.424 0.330 RESID 172 (Y): 2.545 0.009 -1.449 -0.145 -1.061 -0.217 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 145 Average Difference: -0.201 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 173 Average Difference: -0.053 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 153 Average Difference: -0.067 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 160 Average Difference: 0.042 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 143 Average Difference: -0.159 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 113 Average Difference: 0.008 +/- 0.662 ppm