For BMRB entry 17717: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 122.323 -0.645 RESID 2 (E): HA 4.488 4.488 4.622 -0.134 RESID 2 (E): CA 56.418 56.418 54.927 1.491 RESID 2 (E): CB 29.014 29.014 30.854 -1.840 RESID 2 (E): H 8.276 8.276 8.308 -0.032 RESID 3 (P): CA 62.923 62.923 63.548 -0.625 RESID 3 (P): CB 31.547 31.547 32.559 -1.012 RESID 4 (Q): N 121.147 121.147 124.301 -3.154 RESID 4 (Q): HA 4.349 4.349 4.472 -0.123 RESID 4 (Q): CA 55.450 55.450 56.379 -0.929 RESID 4 (Q): CB 28.854 28.854 30.112 -1.258 RESID 4 (Q): H 8.500 8.500 9.068 -0.568 RESID 5 (S): N 117.429 117.429 114.665 2.764 RESID 5 (S): HA 4.329 4.329 3.440 0.889 RESID 5 (S): CA 58.100 58.100 58.078 0.022 RESID 5 (S): CB 63.485 63.485 64.004 -0.519 RESID 5 (S): H 8.370 8.370 8.266 0.104 RESID 6 (Q): N 123.803 123.803 121.904 1.899 RESID 6 (Q): CA 56.330 56.330 58.576 -2.246 RESID 6 (Q): CB 28.800 28.800 28.580 0.220 RESID 6 (Q): H 8.620 8.620 8.583 0.037 RESID 7 (W): N 119.022 119.022 119.816 -0.794 RESID 7 (W): HA 4.394 4.394 4.487 -0.093 RESID 7 (W): CA 59.800 59.800 59.669 0.131 RESID 7 (W): CB 27.800 27.800 28.280 -0.481 RESID 7 (W): H 7.970 7.970 8.345 -0.375 RESID 8 (D): N 121.678 121.678 120.039 1.639 RESID 8 (D): HA 4.409 4.409 4.395 0.014 RESID 8 (D): CA 56.912 56.912 57.489 -0.577 RESID 8 (D): CB 38.400 38.400 39.771 -1.371 RESID 8 (D): H 8.440 8.440 7.607 0.833 RESID 9 (K): N 120.616 120.616 120.830 -0.214 RESID 9 (K): HA 4.090 4.090 4.126 -0.036 RESID 9 (K): CA 58.277 58.277 58.701 -0.424 RESID 9 (K): CB 31.550 31.550 32.117 -0.567 RESID 9 (K): H 7.830 7.830 7.267 0.563 RESID 10 (V): N 118.491 118.491 115.939 2.552 RESID 10 (V): HA 3.830 3.830 4.218 -0.388 RESID 10 (V): CA 65.630 65.630 66.824 -1.194 RESID 10 (V): CB 31.300 31.300 31.217 0.083 RESID 10 (V): H 7.160 7.160 8.272 -1.112 RESID 11 (K): N 122.210 122.210 119.394 2.816 RESID 11 (K): HA 3.880 3.880 3.896 -0.016 RESID 11 (K): CA 59.460 59.460 59.410 0.050 RESID 11 (K): CB 31.200 31.200 32.081 -0.881 RESID 11 (K): H 8.660 8.660 7.772 0.888 RESID 12 (D): N 119.553 119.553 120.383 -0.830 RESID 12 (D): HA 4.140 4.140 4.544 -0.404 RESID 12 (D): CA 57.381 57.381 57.609 -0.228 RESID 12 (D): CB 39.800 39.800 41.034 -1.234 RESID 12 (D): H 7.790 7.790 7.932 -0.142 RESID 13 (F): N 116.500 116.500 118.975 -2.475 RESID 13 (F): HA 4.690 4.690 4.307 0.383 RESID 13 (F): CA 58.662 58.662 60.338 -1.676 RESID 13 (F): CB 38.700 38.700 38.084 0.616 RESID 13 (F): H 7.680 7.680 7.752 -0.072 RESID 14 (A): N 122.209 122.209 122.485 -0.276 RESID 14 (A): HA 4.008 4.008 3.651 0.357 RESID 14 (A): CA 54.550 54.550 54.718 -0.168 RESID 14 (A): CB 17.250 17.250 18.065 -0.815 RESID 14 (A): H 8.760 8.760 7.397 1.363 RESID 15 (N): N 119.553 119.553 114.988 4.565 RESID 15 (N): HA 4.520 4.520 4.292 0.228 RESID 15 (N): CA 56.084 56.084 55.141 0.943 RESID 15 (N): CB 38.544 38.544 38.401 0.143 RESID 15 (N): H 8.930 8.930 7.585 1.345 RESID 16 (V): N 116.897 116.897 121.831 -4.934 RESID 16 (V): HA 3.590 3.590 3.674 -0.084 RESID 16 (V): CA 64.600 64.600 67.670 -3.070 RESID 16 (V): CB 31.800 31.800 31.637 0.163 RESID 16 (V): H 7.870 7.870 7.530 0.340 RESID 17 (Y): N 112.116 112.116 117.689 -5.573 RESID 17 (Y): HA 4.751 4.751 4.358 0.393 RESID 17 (Y): CA 59.040 59.040 60.819 -1.779 RESID 17 (Y): CB 39.060 39.060 37.175 1.885 RESID 17 (Y): H 8.000 8.000 8.076 -0.076 RESID 18 (V): N 114.241 114.241 120.804 -6.563 RESID 18 (V): HA 4.220 4.220 3.428 0.792 RESID 18 (V): CA 63.520 63.520 66.537 -3.017 RESID 18 (V): CB 31.128 31.128 31.307 -0.179 RESID 18 (V): H 7.600 7.600 6.778 0.822 RESID 19 (D): N 123.272 123.272 119.998 3.274 RESID 19 (D): HA 4.523 4.523 4.277 0.246 RESID 19 (D): CA 56.445 56.445 57.648 -1.204 RESID 19 (D): CB 38.700 38.700 40.838 -2.138 RESID 19 (D): H 8.890 8.890 8.129 0.761 RESID 20 (A): N 118.491 118.491 122.809 -4.318 RESID 20 (A): HA 4.230 4.230 4.286 -0.056 RESID 20 (A): CA 54.100 54.100 55.338 -1.238 RESID 20 (A): CB 18.760 18.760 19.030 -0.270 RESID 20 (A): H 6.630 6.630 7.479 -0.849 RESID 21 (V): N 116.897 116.897 116.761 0.136 RESID 21 (V): HA 3.664 3.664 3.413 0.251 RESID 21 (V): CA 66.200 66.200 65.520 0.679 RESID 21 (V): CB 30.460 30.460 31.321 -0.861 RESID 21 (V): H 7.410 7.410 7.769 -0.359 RESID 22 (K): N 121.147 121.147 120.213 0.934 RESID 22 (K): HA 4.222 4.222 3.996 0.226 RESID 22 (K): CA 59.300 59.300 59.126 0.174 RESID 22 (K): CB 31.100 31.100 31.981 -0.881 RESID 22 (K): H 8.180 8.180 8.131 0.049 RESID 23 (D): N 121.278 121.278 119.094 2.184 RESID 23 (D): HA 4.566 4.566 4.517 0.049 RESID 23 (D): CA 56.300 56.300 56.954 -0.654 RESID 23 (D): CB 38.800 38.800 40.772 -1.972 RESID 23 (D): H 8.860 8.860 7.875 0.985 RESID 24 (S): N 118.491 118.491 115.159 3.332 RESID 24 (S): HA 4.132 4.132 3.753 0.379 RESID 24 (S): CA 61.600 61.600 60.841 0.759 RESID 24 (S): CB 62.442 62.442 62.128 0.314 RESID 24 (S): H 7.950 7.950 8.116 -0.166 RESID 25 (G): N 108.377 108.377 110.830 -2.453 RESID 25 (G): CA 44.400 44.400 46.675 -2.275 RESID 25 (G): H 7.560 7.560 7.646 -0.086 RESID 26 (R): N 124.240 124.240 121.397 2.843 RESID 26 (R): HA 4.303 4.303 4.112 0.191 RESID 26 (R): CA 54.000 54.000 58.443 -4.443 RESID 26 (R): CB 28.240 28.240 29.819 -1.579 RESID 26 (R): H 8.200 8.200 7.696 0.504 RESID 27 (D): N 121.678 121.678 118.266 3.412 RESID 27 (D): HA 4.211 4.211 4.524 -0.313 RESID 27 (D): CA 58.380 58.380 57.129 1.251 RESID 27 (D): CB 40.400 40.400 41.542 -1.142 RESID 27 (D): H 7.880 7.880 7.649 0.231 RESID 28 (Y): N 121.440 121.440 122.090 -0.650 RESID 28 (Y): HA 4.480 4.480 4.427 0.053 RESID 28 (Y): CA 57.800 57.800 59.923 -2.123 RESID 28 (Y): CB 38.322 38.322 38.657 -0.335 RESID 28 (Y): H 8.020 8.020 8.229 -0.209 RESID 29 (V): N 123.272 123.272 118.470 4.802 RESID 29 (V): HA 4.040 4.040 3.403 0.637 RESID 29 (V): CA 66.400 66.400 64.765 1.635 RESID 29 (V): CB 30.500 30.500 30.861 -0.361 RESID 29 (V): H 8.280 8.280 8.279 0.001 RESID 30 (S): N 117.429 117.429 116.228 1.201 RESID 30 (S): HA 4.000 4.000 4.104 -0.104 RESID 30 (S): CA 61.070 61.070 61.974 -0.904 RESID 30 (S): CB 62.000 62.000 62.741 -0.741 RESID 30 (S): H 8.930 8.930 7.593 1.337 RESID 31 (Q): N 121.147 121.147 121.452 -0.305 RESID 31 (Q): HA 4.136 4.136 4.064 0.072 RESID 31 (Q): CA 58.210 58.210 58.632 -0.422 RESID 31 (Q): CB 27.600 27.600 28.555 -0.955 RESID 31 (Q): H 7.740 7.740 7.448 0.292 RESID 32 (F): N 117.429 117.429 119.925 -2.496 RESID 32 (F): HA 4.020 4.020 4.020 0.000 RESID 32 (F): CA 60.600 60.600 61.428 -0.828 RESID 32 (F): CB 36.896 36.896 38.819 -1.923 RESID 32 (F): H 7.200 7.200 7.678 -0.478 RESID 33 (E): N 122.210 122.210 118.327 3.883 RESID 33 (E): HA 4.769 4.769 3.598 1.171 RESID 33 (E): CA 59.220 59.220 58.783 0.437 RESID 33 (E): CB 29.240 29.240 29.082 0.158 RESID 33 (E): H 8.160 8.160 7.877 0.283 RESID 34 (S): N 109.991 109.991 113.690 -3.699 RESID 34 (S): HA 4.309 4.309 4.262 0.047 RESID 34 (S): CA 58.240 58.240 60.599 -2.359 RESID 34 (S): CB 63.260 63.260 62.840 0.420 RESID 34 (S): H 7.890 7.890 7.712 0.178 RESID 35 (S): N 120.085 120.085 117.487 2.598 RESID 35 (S): HA 4.354 4.354 4.120 0.234 RESID 35 (S): CA 58.100 58.100 61.645 -3.545 RESID 35 (S): CB 64.398 64.398 62.613 1.785 RESID 35 (S): H 7.420 7.420 7.861 -0.441 RESID 36 (S): N 116.130 116.130 118.951 -2.821 RESID 36 (S): HA 4.350 4.350 4.127 0.223 RESID 36 (S): CA 58.600 58.600 61.906 -3.306 RESID 36 (S): CB 63.370 63.370 62.830 0.540 RESID 36 (S): H 8.100 8.100 7.571 0.529 RESID 37 (L): N 121.678 121.678 121.467 0.211 RESID 37 (L): HA 4.222 4.222 4.114 0.108 RESID 37 (L): CA 56.400 56.400 57.080 -0.680 RESID 37 (L): CB 41.200 41.200 41.839 -0.639 RESID 37 (L): H 8.290 8.290 7.454 0.836 RESID 38 (G): N 108.400 108.400 105.488 2.912 RESID 38 (G): CA 46.220 46.220 46.540 -0.320 RESID 38 (G): H 7.280 7.280 7.981 -0.701 RESID 39 (Q): N 120.920 120.920 122.761 -1.841 RESID 39 (Q): HA 4.092 4.092 4.088 0.004 RESID 39 (Q): CA 57.423 57.423 58.908 -1.485 RESID 39 (Q): CB 28.847 28.847 28.480 0.367 RESID 39 (Q): H 8.360 8.360 7.976 0.384 RESID 40 (Q): N 118.648 118.648 118.972 -0.324 RESID 40 (Q): HA 4.040 4.040 4.110 -0.070 RESID 40 (Q): CA 57.471 57.471 58.504 -1.033 RESID 40 (Q): CB 28.777 28.777 28.477 0.300 RESID 40 (Q): H 7.630 7.630 7.700 -0.070 RESID 41 (L): N 116.800 116.800 122.042 -5.242 RESID 41 (L): HA 4.222 4.222 4.019 0.203 RESID 41 (L): CA 55.400 55.400 58.137 -2.737 RESID 41 (L): CB 41.754 41.754 42.142 -0.389 RESID 41 (L): H 8.010 8.010 7.838 0.172 RESID 42 (N): N 115.840 115.840 117.504 -1.664 RESID 42 (N): HA 4.485 4.485 4.403 0.082 RESID 42 (N): CA 53.500 53.500 56.358 -2.858 RESID 42 (N): CB 37.000 37.000 38.660 -1.661 RESID 42 (N): H 7.840 7.840 7.949 -0.109 RESID 43 (L): N 118.490 118.490 120.844 -2.354 RESID 43 (L): HA 4.480 4.480 4.050 0.430 RESID 43 (L): CA 55.502 55.502 57.724 -2.222 RESID 43 (L): CB 41.200 41.200 41.178 0.022 RESID 43 (L): H 9.670 9.670 7.959 1.711 RESID 44 (N): N 119.553 119.553 117.564 1.989 RESID 44 (N): HA 4.520 4.520 4.454 0.066 RESID 44 (N): CA 52.770 52.770 56.750 -3.980 RESID 44 (N): CB 36.200 36.200 38.373 -2.173 RESID 44 (N): H 8.950 8.950 7.974 0.976 RESID 45 (L): N 119.553 119.553 117.777 1.776 RESID 45 (L): HA 4.048 4.048 4.242 -0.194 RESID 45 (L): CA 55.569 55.569 57.681 -2.112 RESID 45 (L): CB 41.250 41.250 41.559 -0.309 RESID 45 (L): H 8.970 8.970 7.479 1.491 RESID 46 (L): N 116.900 116.900 118.557 -1.657 RESID 46 (L): HA 4.351 4.351 4.214 0.137 RESID 46 (L): CA 54.684 54.684 57.390 -2.706 RESID 46 (L): CB 39.800 39.800 42.054 -2.254 RESID 46 (L): H 8.450 8.450 7.183 1.267 RESID 47 (E): N 122.741 122.741 118.165 4.576 RESID 47 (E): HA 4.018 4.018 4.086 -0.068 RESID 47 (E): CA 58.280 58.280 59.200 -0.920 RESID 47 (E): CB 28.800 28.800 29.608 -0.808 RESID 47 (E): H 7.490 7.490 7.946 -0.456 RESID 48 (N): N 117.200 117.200 118.878 -1.678 RESID 48 (N): HA 4.300 4.300 4.483 -0.183 RESID 48 (N): CA 53.550 53.550 55.809 -2.259 RESID 48 (N): CB 38.490 38.490 38.357 0.133 RESID 48 (N): H 8.450 8.450 8.594 -0.144 RESID 49 (W): N 119.320 119.320 119.222 0.098 RESID 49 (W): HA 4.300 4.300 4.400 -0.100 RESID 49 (W): CA 56.200 56.200 59.777 -3.577 RESID 49 (W): CB 27.800 27.800 29.678 -1.878 RESID 49 (W): H 8.050 8.050 7.737 0.313 RESID 50 (D): N 124.860 124.860 114.936 9.924 RESID 50 (D): HA 4.690 4.690 4.600 0.090 RESID 50 (D): CA 54.180 54.180 54.859 -0.679 RESID 50 (D): CB 40.318 40.318 41.264 -0.946 RESID 50 (D): H 8.470 8.470 8.107 0.363 RESID 51 (T): N 114.240 114.240 116.480 -2.240 RESID 51 (T): HA 4.250 4.250 4.113 0.137 RESID 51 (T): CA 61.800 61.800 64.563 -2.763 RESID 51 (T): CB 69.000 69.000 69.351 -0.351 RESID 51 (T): H 7.920 7.920 8.177 -0.257 RESID 52 (L): N 124.335 124.335 120.865 3.470 RESID 52 (L): HA 4.261 4.261 4.020 0.241 RESID 52 (L): CA 54.800 54.800 55.642 -0.842 RESID 52 (L): CB 41.200 41.200 41.136 0.064 RESID 52 (L): H 8.000 8.000 8.191 -0.191 RESID 53 (G): N 109.991 109.991 107.291 2.700 RESID 53 (G): CA 44.700 44.700 44.899 -0.199 RESID 53 (G): H 8.450 8.450 8.501 -0.051 RESID 54 (S): N 113.710 113.710 113.888 -0.178 RESID 54 (S): HA 4.480 4.480 4.371 0.109 RESID 54 (S): CA 57.300 57.300 59.170 -1.871 RESID 54 (S): CB 63.100 63.100 63.246 -0.146 RESID 54 (S): H 8.060 8.060 7.951 0.109 RESID 55 (T): N 116.897 116.897 113.751 3.146 RESID 55 (T): HA 4.044 4.044 4.540 -0.496 RESID 55 (T): CA 61.700 61.700 61.320 0.380 RESID 55 (T): CB 69.800 69.800 70.360 -0.560 RESID 55 (T): H 8.210 8.210 7.890 0.320 RESID 56 (V): N 123.300 123.300 117.432 5.868 RESID 56 (V): HA 3.793 3.793 4.556 -0.763 RESID 56 (V): CA 66.384 66.384 60.393 5.991 RESID 56 (V): CB 30.268 30.268 31.567 -1.299 RESID 56 (V): H 8.280 8.280 8.156 0.124 RESID 57 (S): N 117.429 117.429 115.794 1.635 RESID 57 (S): HA 4.136 4.136 4.142 -0.006 RESID 57 (S): CA 61.100 61.100 60.778 0.322 RESID 57 (S): CB 62.800 62.800 63.310 -0.510 RESID 57 (S): H 7.850 7.850 8.546 -0.696 RESID 58 (Q): N 128.580 128.580 113.917 14.663 RESID 58 (Q): HA 4.260 4.260 4.302 -0.042 RESID 58 (Q): CA 56.642 56.642 56.835 -0.193 RESID 58 (Q): CB 29.023 29.023 28.703 0.320 RESID 58 (Q): H 7.990 7.990 8.147 -0.157 RESID 59 (L): N 122.210 122.210 119.539 2.671 RESID 59 (L): HA 4.310 4.310 3.994 0.316 RESID 59 (L): CA 55.300 55.300 59.233 -3.933 RESID 59 (L): CB 41.160 41.160 40.938 0.222 RESID 59 (L): H 8.050 8.050 8.269 -0.219 RESID 60 (Q): N 120.085 120.085 118.412 1.673 RESID 60 (Q): HA 4.222 4.222 4.083 0.139 RESID 60 (Q): CA 55.960 55.960 58.693 -2.733 RESID 60 (Q): CB 27.900 27.900 27.882 0.018 RESID 60 (Q): H 8.210 8.210 8.527 -0.317 RESID 61 (E): N 120.920 120.920 119.028 1.892 RESID 61 (E): HA 4.216 4.216 3.974 0.242 RESID 61 (E): CA 56.900 56.900 59.268 -2.368 RESID 61 (E): CB 28.500 28.500 29.434 -0.934 RESID 61 (E): H 8.590 8.590 8.479 0.111 RESID 62 (R): N 118.833 118.833 117.944 0.889 RESID 62 (R): HA 4.161 4.161 4.229 -0.068 RESID 62 (R): CA 58.030 58.030 58.007 0.023 RESID 62 (R): CB 29.400 29.400 30.340 -0.940 RESID 62 (R): H 7.680 7.680 8.295 -0.615 RESID 63 (L): N 118.790 118.790 120.697 -1.907 RESID 63 (L): HA 4.100 4.100 4.101 -0.001 RESID 63 (L): CA 56.360 56.360 57.565 -1.205 RESID 63 (L): CB 41.130 41.130 41.383 -0.253 RESID 63 (L): H 8.320 8.320 7.825 0.495 RESID 64 (G): N 104.679 104.679 108.095 -3.416 RESID 64 (G): CA 44.145 44.145 48.047 -3.902 RESID 64 (G): H 7.220 7.220 8.316 -1.096 RESID 65 (P): CA 62.817 62.817 64.837 -2.020 RESID 65 (P): CB 31.290 31.290 31.417 -0.127 RESID 66 (L): N 124.866 124.866 121.004 3.862 RESID 66 (L): HA 4.609 4.609 4.352 0.257 RESID 66 (L): CA 52.900 52.900 58.673 -5.773 RESID 66 (L): CB 43.200 43.200 41.152 2.048 RESID 66 (L): H 8.550 8.550 8.013 0.537 RESID 67 (T): N 112.116 112.116 113.223 -1.107 RESID 67 (T): HA 4.824 4.824 4.422 0.402 RESID 67 (T): CA 59.240 59.240 66.113 -6.873 RESID 67 (T): CB 71.550 71.550 68.775 2.775 RESID 67 (T): H 7.650 7.650 7.892 -0.242 RESID 68 (R): N 120.085 120.085 120.046 0.039 RESID 68 (R): HA 4.230 4.230 3.984 0.246 RESID 68 (R): CA 58.600 58.600 59.381 -0.781 RESID 68 (R): CB 28.900 28.900 30.056 -1.156 RESID 68 (R): H 8.950 8.950 7.550 1.400 RESID 69 (D): N 116.366 116.366 120.011 -3.645 RESID 69 (D): HA 4.249 4.249 4.372 -0.123 RESID 69 (D): CA 56.100 56.100 58.532 -2.432 RESID 69 (D): CB 39.550 39.550 40.798 -1.248 RESID 69 (D): H 8.100 8.100 7.834 0.266 RESID 70 (F): N 119.553 119.553 118.809 0.744 RESID 70 (F): HA 4.090 4.090 3.930 0.160 RESID 70 (F): CA 60.700 60.700 59.234 1.466 RESID 70 (F): CB 38.100 38.100 37.698 0.402 RESID 70 (F): H 7.420 7.420 7.158 0.262 RESID 71 (W): N 120.085 120.085 122.448 -2.363 RESID 71 (W): HA 4.044 4.044 3.254 0.790 RESID 71 (W): CA 58.100 58.100 61.726 -3.626 RESID 71 (W): CB 28.100 28.100 28.748 -0.648 RESID 71 (W): H 6.950 6.950 7.136 -0.186 RESID 72 (D): N 121.450 121.450 117.581 3.869 RESID 72 (D): HA 4.310 4.310 3.390 0.920 RESID 72 (D): CA 55.350 55.350 56.810 -1.460 RESID 72 (D): CB 40.000 40.000 40.451 -0.451 RESID 72 (D): H 8.350 8.350 7.758 0.592 RESID 73 (N): N 117.200 117.200 118.372 -1.172 RESID 73 (N): HA 4.220 4.220 4.361 -0.141 RESID 73 (N): CA 54.500 54.500 56.428 -1.928 RESID 73 (N): CB 40.000 40.000 38.853 1.147 RESID 73 (N): H 7.700 7.700 7.640 0.060 RESID 74 (L): N 123.600 123.600 120.048 3.552 RESID 74 (L): HA 4.350 4.350 4.434 -0.084 RESID 74 (L): CA 54.700 54.700 57.718 -3.018 RESID 74 (L): CB 41.400 41.400 42.215 -0.815 RESID 74 (L): H 8.330 8.330 8.428 -0.098 RESID 75 (E): N 121.400 121.400 120.271 1.129 RESID 75 (E): HA 4.000 4.000 3.804 0.196 RESID 75 (E): CA 58.200 58.200 59.130 -0.930 RESID 75 (E): CB 28.400 28.400 28.813 -0.413 RESID 75 (E): H 8.600 8.600 8.275 0.325 RESID 76 (K): N 118.000 118.000 119.776 -1.776 RESID 76 (K): HA 4.117 4.117 4.094 0.023 RESID 76 (K): CA 58.400 58.400 58.723 -0.323 RESID 76 (K): CB 32.480 32.480 32.066 0.414 RESID 76 (K): H 7.690 7.690 7.387 0.303 RESID 77 (E): N 115.835 115.835 119.284 -3.449 RESID 77 (E): HA 4.310 4.310 3.912 0.398 RESID 77 (E): CA 54.785 54.785 60.202 -5.417 RESID 77 (E): CB 28.355 28.355 29.334 -0.979 RESID 77 (E): H 8.290 8.290 7.774 0.516 RESID 78 (T): N 120.300 120.300 112.424 7.876 RESID 78 (T): HA 4.410 4.410 3.854 0.556 RESID 78 (T): CA 68.100 68.100 66.415 1.685 RESID 78 (T): CB 69.451 69.451 68.634 0.817 RESID 78 (T): H 7.490 7.490 8.240 -0.750 RESID 79 (D): N 120.085 120.085 121.897 -1.812 RESID 79 (D): HA 4.480 4.480 4.338 0.142 RESID 79 (D): CA 57.426 57.426 57.317 0.109 RESID 79 (D): CB 39.240 39.240 40.782 -1.542 RESID 79 (D): H 8.880 8.880 7.733 1.147 RESID 80 (W): N 123.803 123.803 121.856 1.947 RESID 80 (W): HA 4.280 4.280 4.338 -0.058 RESID 80 (W): CA 60.660 60.660 61.620 -0.960 RESID 80 (W): CB 27.000 27.000 30.405 -3.405 RESID 80 (W): H 7.760 7.760 7.952 -0.192 RESID 81 (V): N 118.790 118.790 117.439 1.351 RESID 81 (V): HA 4.280 4.280 3.817 0.463 RESID 81 (V): CA 61.200 61.200 66.274 -5.074 RESID 81 (V): CB 29.900 29.900 31.678 -1.778 RESID 81 (V): H 8.160 8.160 8.974 -0.814 RESID 82 (R): N 119.190 119.190 119.997 -0.807 RESID 82 (R): HA 4.480 4.480 3.923 0.557 RESID 82 (R): CA 58.400 58.400 59.416 -1.016 RESID 82 (R): CB 29.800 29.800 30.051 -0.251 RESID 82 (R): H 7.100 7.100 8.368 -1.268 RESID 83 (Q): N 117.960 117.960 118.284 -0.324 RESID 83 (Q): HA 4.222 4.222 3.942 0.280 RESID 83 (Q): CA 55.600 55.600 58.443 -2.842 RESID 83 (Q): CB 28.550 28.550 28.204 0.346 RESID 83 (Q): H 8.050 8.050 7.694 0.356 RESID 84 (E): N 119.022 119.022 118.280 0.742 RESID 84 (E): HA 4.100 4.100 3.913 0.187 RESID 84 (E): CA 57.300 57.300 58.215 -0.915 RESID 84 (E): CB 28.600 28.600 29.067 -0.467 RESID 84 (E): H 7.920 7.920 8.322 -0.402 RESID 85 (M): N 117.565 117.565 120.672 -3.107 RESID 85 (M): HA 4.265 4.265 3.935 0.330 RESID 85 (M): CA 55.020 55.020 59.107 -4.087 RESID 85 (M): CB 33.000 33.000 32.111 0.889 RESID 85 (M): H 8.230 8.230 7.833 0.397 RESID 86 (N): N 119.022 119.022 116.564 2.458 RESID 86 (N): HA 4.570 4.570 4.514 0.056 RESID 86 (N): CA 56.000 56.000 55.491 0.509 RESID 86 (N): CB 37.700 37.700 38.421 -0.721 RESID 86 (N): H 8.600 8.600 7.702 0.898 RESID 87 (K): N 120.273 120.273 120.559 -0.286 RESID 87 (K): HA 4.100 4.100 3.894 0.206 RESID 87 (K): CA 59.000 59.000 59.946 -0.946 RESID 87 (K): CB 30.900 30.900 32.152 -1.252 RESID 87 (K): H 7.220 7.220 7.529 -0.309 RESID 88 (D): N 121.147 121.147 119.246 1.901 RESID 88 (D): HA 4.480 4.480 4.391 0.089 RESID 88 (D): CA 56.840 56.840 57.442 -0.602 RESID 88 (D): CB 39.450 39.450 40.583 -1.133 RESID 88 (D): H 7.390 7.390 8.105 -0.715 RESID 89 (L): N 122.741 122.741 120.156 2.585 RESID 89 (L): HA 4.470 4.470 3.936 0.534 RESID 89 (L): CA 57.000 57.000 58.667 -1.667 RESID 89 (L): CB 41.000 41.000 42.241 -1.241 RESID 89 (L): H 8.910 8.910 7.445 1.465 RESID 90 (E): N 119.553 119.553 117.545 2.008 RESID 90 (E): HA 4.050 4.050 4.145 -0.095 RESID 90 (E): CA 59.100 59.100 58.549 0.551 RESID 90 (E): CB 28.556 28.556 29.735 -1.179 RESID 90 (E): H 8.260 8.260 7.759 0.501 RESID 91 (E): N 119.190 119.190 120.182 -0.992 RESID 91 (E): HA 4.136 4.136 4.147 -0.011 RESID 91 (E): CA 58.600 58.600 59.287 -0.687 RESID 91 (E): CB 28.600 28.600 29.995 -1.395 RESID 91 (E): H 7.470 7.470 8.137 -0.667 RESID 92 (V): N 122.230 122.230 115.655 6.575 RESID 92 (V): HA 3.837 3.837 3.956 -0.119 RESID 92 (V): CA 65.900 65.900 66.270 -0.370 RESID 92 (V): CB 29.200 29.200 32.053 -2.853 RESID 92 (V): H 8.420 8.420 8.288 0.132 RESID 93 (K): N 121.300 121.300 118.254 3.046 RESID 93 (K): HA 3.836 3.836 4.286 -0.450 RESID 93 (K): CA 59.900 59.900 58.614 1.286 RESID 93 (K): CB 31.277 31.277 32.000 -0.723 RESID 93 (K): H 9.000 9.000 7.683 1.317 RESID 94 (Q): N 116.900 116.900 117.308 -0.408 RESID 94 (Q): HA 4.094 4.094 4.318 -0.224 RESID 94 (Q): CA 57.731 57.731 57.974 -0.243 RESID 94 (Q): CB 27.700 27.700 28.418 -0.718 RESID 94 (Q): H 7.320 7.320 7.754 -0.434 RESID 95 (K): N 119.190 119.190 119.713 -0.523 RESID 95 (K): HA 4.137 4.137 4.230 -0.093 RESID 95 (K): CA 57.700 57.700 58.237 -0.537 RESID 95 (K): CB 31.800 31.800 33.153 -1.353 RESID 95 (K): H 7.590 7.590 7.681 -0.091 RESID 96 (V): N 111.000 111.000 116.404 -5.404 RESID 96 (V): HA 4.138 4.138 3.740 0.398 RESID 96 (V): CA 61.600 61.600 66.062 -4.462 RESID 96 (V): CB 31.500 31.500 31.598 -0.098 RESID 96 (V): H 7.960 7.960 7.629 0.331 RESID 97 (Q): N 122.210 122.210 119.160 3.050 RESID 97 (Q): HA 4.030 4.030 3.989 0.041 RESID 97 (Q): CA 59.226 59.226 59.738 -0.512 RESID 97 (Q): CB 24.578 24.578 26.959 -2.381 RESID 97 (Q): H 7.380 7.380 8.282 -0.902 RESID 98 (P): CA 65.400 65.400 63.166 2.233 RESID 98 (P): CB 30.336 30.336 31.762 -1.426 RESID 99 (Y): N 116.900 116.900 113.682 3.218 RESID 99 (Y): HA 4.480 4.480 4.176 0.304 RESID 99 (Y): CA 58.446 58.446 57.768 0.678 RESID 99 (Y): CB 36.344 36.344 34.718 1.626 RESID 99 (Y): H 7.100 7.100 7.275 -0.175 RESID 100 (L): N 123.270 123.270 121.446 1.824 RESID 100 (L): HA 3.964 3.964 4.443 -0.479 RESID 100 (L): CA 57.300 57.300 53.743 3.557 RESID 100 (L): CB 40.950 40.950 43.184 -2.234 RESID 100 (L): H 7.500 7.500 7.671 -0.171 RESID 101 (D): N 119.500 119.500 119.927 -0.427 RESID 101 (D): HA 3.810 3.810 4.789 -0.979 RESID 101 (D): CA 58.200 58.200 54.208 3.992 RESID 101 (D): CB 39.100 39.100 40.435 -1.335 RESID 101 (D): H 8.450 8.450 8.425 0.025 RESID 102 (E): N 121.221 121.221 120.589 0.632 RESID 102 (E): HA 4.222 4.222 3.944 0.278 RESID 102 (E): CA 59.200 59.200 59.721 -0.521 RESID 102 (E): CB 31.100 31.100 29.296 1.804 RESID 102 (E): H 8.190 8.190 8.422 -0.232 RESID 103 (F): N 124.065 124.065 116.456 7.609 RESID 103 (F): HA 4.520 4.520 4.176 0.344 RESID 103 (F): CA 57.183 57.183 60.599 -3.417 RESID 103 (F): CB 38.608 38.608 37.955 0.653 RESID 103 (F): H 8.170 8.170 7.609 0.561 RESID 104 (Q): N 123.272 123.272 118.869 4.403 RESID 104 (Q): HA 4.222 4.222 4.126 0.096 RESID 104 (Q): CA 55.460 55.460 58.366 -2.906 RESID 104 (Q): CB 29.200 29.200 28.940 0.260 RESID 104 (Q): H 8.030 8.030 8.448 -0.418 RESID 105 (K): N 119.600 119.600 120.793 -1.193 RESID 105 (K): HA 4.136 4.136 4.102 0.034 RESID 105 (K): CA 57.830 57.830 58.806 -0.976 RESID 105 (K): CB 32.220 32.220 32.239 -0.019 RESID 105 (K): H 7.800 7.800 8.364 -0.564 RESID 106 (K): N 117.960 117.960 120.689 -2.729 RESID 106 (K): HA 4.093 4.093 4.094 -0.001 RESID 106 (K): CA 57.860 57.860 59.429 -1.569 RESID 106 (K): CB 32.080 32.080 31.880 0.200 RESID 106 (K): H 7.740 7.740 7.910 -0.170 RESID 107 (W): N 119.320 119.320 119.732 -0.412 RESID 107 (W): HA 4.310 4.310 4.342 -0.032 RESID 107 (W): CA 54.900 54.900 59.966 -5.066 RESID 107 (W): CB 28.400 28.400 29.499 -1.099 RESID 107 (W): H 8.390 8.390 7.680 0.710 RESID 108 (K): N 120.390 120.390 119.601 0.789 RESID 108 (K): HA 4.350 4.350 3.796 0.554 RESID 108 (K): CA 58.170 58.170 58.528 -0.358 RESID 108 (K): CB 30.250 30.250 32.040 -1.790 RESID 108 (K): H 7.420 7.420 7.897 -0.477 RESID 109 (E): N 120.220 120.220 119.889 0.331 RESID 109 (E): HA 3.922 3.922 4.066 -0.144 RESID 109 (E): CA 58.230 58.230 59.053 -0.823 RESID 109 (E): CB 29.230 29.230 29.549 -0.319 RESID 109 (E): H 7.800 7.800 7.588 0.212 RESID 110 (D): N 121.678 121.678 120.063 1.615 RESID 110 (D): HA 4.096 4.096 4.190 -0.094 RESID 110 (D): CA 57.514 57.514 57.326 0.188 RESID 110 (D): CB 40.005 40.005 40.559 -0.554 RESID 110 (D): H 8.220 8.220 8.388 -0.168 RESID 111 (V): N 123.537 123.537 117.261 6.276 RESID 111 (V): CA 66.380 66.380 65.522 0.858 RESID 111 (V): CB 30.800 30.800 30.901 -0.101 RESID 111 (V): H 9.170 9.170 7.303 1.867 RESID 112 (E): N 120.200 120.200 120.621 -0.421 RESID 112 (E): HA 4.179 4.179 3.958 0.222 RESID 112 (E): CA 58.431 58.431 59.393 -0.962 RESID 112 (E): CB 27.878 27.878 29.291 -1.413 RESID 112 (E): H 7.540 7.540 7.433 0.107 RESID 113 (L): N 120.815 120.815 118.618 2.197 RESID 113 (L): HA 4.439 4.439 3.732 0.707 RESID 113 (L): CA 53.800 53.800 57.733 -3.933 RESID 113 (L): CB 41.060 41.060 40.747 0.313 RESID 113 (L): H 7.900 7.900 7.483 0.417 RESID 114 (Y): N 120.920 120.920 119.866 1.054 RESID 114 (Y): HA 4.520 4.520 4.095 0.425 RESID 114 (Y): CA 56.942 56.942 61.449 -4.507 RESID 114 (Y): CB 37.834 37.834 38.171 -0.337 RESID 114 (Y): H 8.370 8.370 7.904 0.466 RESID 115 (R): N 118.260 118.260 117.838 0.422 RESID 115 (R): HA 4.820 4.820 3.947 0.873 RESID 115 (R): CA 55.700 55.700 59.253 -3.553 RESID 115 (R): CB 30.600 30.600 29.444 1.156 RESID 115 (R): H 7.630 7.630 7.916 -0.286 RESID 116 (Q): N 116.670 116.670 117.468 -0.798 RESID 116 (Q): HA 4.480 4.480 4.061 0.419 RESID 116 (Q): CA 57.100 57.100 58.684 -1.583 RESID 116 (Q): CB 28.060 28.060 28.843 -0.783 RESID 116 (Q): H 7.980 7.980 7.352 0.628 RESID 117 (K): N 119.200 119.200 120.025 -0.825 RESID 117 (K): HA 4.211 4.211 3.884 0.327 RESID 117 (K): CA 56.700 56.700 58.501 -1.801 RESID 117 (K): CB 32.100 32.100 31.675 0.425 RESID 117 (K): H 7.780 7.780 7.455 0.325 RESID 118 (A): N 122.740 122.740 120.311 2.429 RESID 118 (A): HA 4.179 4.179 4.038 0.141 RESID 118 (A): CA 52.100 52.100 53.612 -1.512 RESID 118 (A): CB 18.100 18.100 19.154 -1.054 RESID 118 (A): H 8.100 8.100 8.104 -0.004 RESID 119 (S): N 115.840 115.840 115.016 0.824 RESID 119 (S): HA 4.210 4.210 4.883 -0.673 RESID 119 (S): CA 55.900 55.900 54.230 1.670 RESID 119 (S): CB 62.900 62.900 63.705 -0.805 RESID 119 (S): H 7.800 7.800 7.566 0.234 RESID 120 (P): CA 63.074 63.074 62.981 0.093 RESID 120 (P): CB 31.408 31.408 31.637 -0.228 RESID 121 (Q): N 120.800 120.800 126.465 -5.665 RESID 121 (Q): HA 4.350 4.350 4.029 0.321 RESID 121 (Q): CA 55.800 55.800 58.831 -3.031 RESID 121 (Q): CB 28.300 28.300 27.680 0.620 RESID 121 (Q): H 8.450 8.450 8.382 0.068 RESID 122 (G): N 109.991 109.991 107.490 2.501 RESID 122 (G): CA 44.500 44.500 46.522 -2.022 RESID 122 (G): H 8.380 8.380 8.777 -0.397 RESID 123 (A): N 124.866 124.866 125.781 -0.915 RESID 123 (A): HA 4.280 4.280 4.295 -0.015 RESID 123 (A): CA 52.440 52.440 54.889 -2.449 RESID 123 (A): CB 18.530 18.530 18.637 -0.107 RESID 123 (A): H 8.200 8.200 8.180 0.020 RESID 124 (E): N 120.000 120.000 117.671 2.329 RESID 124 (E): HA 4.265 4.265 4.125 0.140 RESID 124 (E): CA 56.533 56.533 58.254 -1.721 RESID 124 (E): CB 29.150 29.150 29.509 -0.359 RESID 124 (E): H 8.510 8.510 7.764 0.746 RESID 125 (L): N 122.740 122.740 123.128 -0.388 RESID 125 (L): HA 4.222 4.222 4.000 0.222 RESID 125 (L): CA 55.600 55.600 58.258 -2.658 RESID 125 (L): CB 41.500 41.500 41.762 -0.262 RESID 125 (L): H 8.110 8.110 8.446 -0.336 RESID 126 (Q): N 120.616 120.616 116.531 4.085 RESID 126 (Q): HA 4.140 4.140 4.028 0.112 RESID 126 (Q): CA 56.600 56.600 58.563 -1.963 RESID 126 (Q): CB 28.200 28.200 28.197 0.003 RESID 126 (Q): H 8.190 8.190 8.184 0.006 RESID 127 (E): N 121.221 121.221 121.281 -0.060 RESID 127 (E): HA 4.480 4.480 3.995 0.485 RESID 127 (E): CA 57.800 57.800 59.485 -1.685 RESID 127 (E): CB 28.000 28.000 29.582 -1.582 RESID 127 (E): H 8.130 8.130 7.769 0.361 RESID 128 (S): N 117.960 117.960 115.174 2.786 RESID 128 (S): HA 4.140 4.140 4.588 -0.448 RESID 128 (S): CA 57.800 57.800 60.566 -2.766 RESID 128 (S): CB 63.860 63.860 63.422 0.438 RESID 128 (S): H 8.580 8.580 8.419 0.161 RESID 129 (A): N 132.300 132.300 123.493 8.807 RESID 129 (A): CA 53.505 53.505 54.336 -0.831 RESID 129 (A): CB 18.600 18.600 18.888 -0.288 RESID 129 (A): H 7.980 7.980 7.843 0.137 RESID 130 (R): N 119.553 119.553 117.072 2.481 RESID 130 (R): HA 4.274 4.274 4.522 -0.248 RESID 130 (R): CA 55.300 55.300 55.502 -0.202 RESID 130 (R): CB 31.600 31.600 31.628 -0.028 RESID 130 (R): H 8.150 8.150 7.679 0.471 RESID 131 (Q): N 117.960 117.960 118.691 -0.731 RESID 131 (Q): HA 4.350 4.350 3.903 0.447 RESID 131 (Q): CA 56.066 56.066 57.467 -1.401 RESID 131 (Q): CB 29.000 29.000 28.387 0.613 RESID 131 (Q): H 7.880 7.880 7.829 0.051 RESID 132 (K): N 121.357 121.357 116.567 4.790 RESID 132 (K): HA 4.136 4.136 3.973 0.163 RESID 132 (K): CA 56.800 56.800 57.261 -0.461 RESID 132 (K): CB 31.100 31.100 32.004 -0.904 RESID 132 (K): H 7.892 7.892 8.720 -0.828 RESID 133 (L): N 120.620 120.620 117.575 3.045 RESID 133 (L): HA 4.480 4.480 4.432 0.048 RESID 133 (L): CA 53.900 53.900 54.161 -0.261 RESID 133 (L): CB 41.230 41.230 45.374 -4.144 RESID 133 (L): H 8.320 8.320 7.663 0.657 RESID 134 (Q): N 121.147 121.147 120.151 0.996 RESID 134 (Q): HA 4.222 4.222 4.628 -0.406 RESID 134 (Q): CA 56.146 56.146 54.664 1.482 RESID 134 (Q): CB 31.813 31.813 30.138 1.675 RESID 134 (Q): H 7.870 7.870 8.201 -0.331 RESID 135 (E): N 121.678 121.678 120.334 1.344 RESID 135 (E): HA 4.136 4.136 4.198 -0.062 RESID 135 (E): CA 55.904 55.904 57.273 -1.369 RESID 135 (E): CB 28.953 28.953 28.699 0.254 RESID 135 (E): H 7.892 7.892 8.587 -0.695 RESID 136 (L): N 121.357 121.357 124.568 -3.211 RESID 136 (L): HA 4.351 4.351 4.437 -0.086 RESID 136 (L): CA 54.765 54.765 54.807 -0.042 RESID 136 (L): CB 41.823 41.823 44.616 -2.793 RESID 136 (L): H 7.962 7.962 7.977 -0.015 RESID 137 (Q): N 124.866 124.866 119.906 4.960 RESID 137 (Q): HA 4.222 4.222 4.584 -0.362 RESID 137 (Q): CA 56.300 56.300 54.903 1.397 RESID 137 (Q): CB 28.000 28.000 29.686 -1.686 RESID 137 (Q): H 7.938 7.938 8.468 -0.530 RESID 138 (G): N 111.054 111.054 111.918 -0.864 RESID 138 (G): CA 44.800 44.800 46.037 -1.237 RESID 138 (G): H 8.410 8.410 8.689 -0.279 RESID 139 (R): N 116.366 116.366 120.121 -3.755 RESID 139 (R): HA 4.230 4.230 4.630 -0.400 RESID 139 (R): CA 56.300 56.300 55.511 0.789 RESID 139 (R): CB 28.700 28.700 30.530 -1.830 RESID 139 (R): H 8.080 8.080 8.101 -0.021 RESID 140 (L): N 126.460 126.460 117.500 8.960 RESID 140 (L): HA 4.220 4.220 3.890 0.330 RESID 140 (L): CA 56.500 56.500 56.381 0.119 RESID 140 (L): CB 41.496 41.496 41.004 0.492 RESID 140 (L): H 7.740 7.740 8.183 -0.443 RESID 141 (S): N 119.190 119.190 115.333 3.857 RESID 141 (S): HA 4.390 4.390 4.443 -0.053 RESID 141 (S): CA 56.384 56.384 58.820 -2.436 RESID 141 (S): CB 62.996 62.996 63.722 -0.726 RESID 141 (S): H 8.430 8.430 7.952 0.478 RESID 142 (P): CA 64.840 64.840 64.440 0.400 RESID 142 (P): CB 31.345 31.345 31.631 -0.286 RESID 143 (V): N 116.900 116.900 116.822 0.078 RESID 143 (V): HA 4.100 4.100 3.880 0.220 RESID 143 (V): CA 63.800 63.800 63.536 0.264 RESID 143 (V): CB 31.400 31.400 30.350 1.050 RESID 143 (V): H 7.780 7.780 7.541 0.239 RESID 144 (A): N 125.700 125.700 122.178 3.522 RESID 144 (A): HA 4.390 4.390 4.016 0.374 RESID 144 (A): CA 54.200 54.200 55.178 -0.978 RESID 144 (A): CB 18.361 18.361 18.315 0.046 RESID 144 (A): H 7.970 7.970 7.631 0.339 RESID 145 (E): N 120.000 120.000 118.583 1.417 RESID 145 (E): HA 3.920 3.920 3.998 -0.078 RESID 145 (E): CA 59.400 59.400 59.599 -0.199 RESID 145 (E): CB 28.400 28.400 28.784 -0.384 RESID 145 (E): H 8.600 8.600 7.742 0.858 RESID 146 (E): N 119.022 119.022 119.511 -0.489 RESID 146 (E): HA 4.050 4.050 4.125 -0.075 RESID 146 (E): CA 58.422 58.422 58.684 -0.262 RESID 146 (E): CB 28.172 28.172 28.799 -0.627 RESID 146 (E): H 8.070 8.070 7.931 0.139 RESID 147 (F): N 117.023 117.023 120.989 -3.966 RESID 147 (F): HA 4.523 4.523 4.180 0.343 RESID 147 (F): CA 58.592 58.592 60.964 -2.372 RESID 147 (F): CB 40.344 40.344 39.156 1.188 RESID 147 (F): H 8.161 8.161 8.369 -0.208 RESID 148 (R): N 120.085 120.085 119.880 0.205 RESID 148 (R): HA 4.136 4.136 3.773 0.363 RESID 148 (R): CA 57.700 57.700 60.185 -2.485 RESID 148 (R): CB 30.400 30.400 29.847 0.553 RESID 148 (R): H 8.325 8.325 8.607 -0.282 RESID 149 (D): N 118.530 118.530 118.203 0.327 RESID 149 (D): HA 4.310 4.310 4.371 -0.061 RESID 149 (D): CA 54.600 54.600 57.378 -2.778 RESID 149 (D): CB 41.000 41.000 40.673 0.327 RESID 149 (D): H 8.270 8.270 8.404 -0.134 RESID 150 (R): N 126.460 126.460 118.637 7.823 RESID 150 (R): HA 4.180 4.180 4.087 0.093 RESID 150 (R): CA 56.850 56.850 58.553 -1.703 RESID 150 (R): CB 30.451 30.451 30.184 0.267 RESID 150 (R): H 7.860 7.860 7.840 0.020 RESID 152 (R): CA 55.764 55.764 59.955 -4.191 RESID 152 (R): CB 30.014 30.014 30.335 -0.321 RESID 153 (T): N 115.832 115.832 114.293 1.539 RESID 153 (T): HA 4.350 4.350 4.021 0.329 RESID 153 (T): CA 61.200 61.200 66.873 -5.673 RESID 153 (T): CB 69.400 69.400 68.328 1.072 RESID 153 (T): H 8.170 8.170 7.864 0.306 RESID 154 (H): N 129.120 129.120 122.503 6.617 RESID 154 (H): HA 4.650 4.650 4.226 0.424 RESID 154 (H): CA 56.800 56.800 58.746 -1.946 RESID 154 (H): CB 30.400 30.400 29.364 1.036 RESID 154 (H): H 7.950 7.950 7.984 -0.034 RESID 155 (V): N 120.620 120.620 117.931 2.689 RESID 155 (V): HA 4.012 4.012 3.381 0.631 RESID 155 (V): CA 62.300 62.300 65.917 -3.617 RESID 155 (V): CB 31.600 31.600 30.508 1.092 RESID 155 (V): H 7.910 7.910 7.267 0.643 RESID 156 (D): N 121.147 121.147 121.010 0.137 RESID 156 (D): HA 4.440 4.440 4.284 0.156 RESID 156 (D): CA 57.384 57.384 57.732 -0.348 RESID 156 (D): CB 40.140 40.140 40.914 -0.774 RESID 156 (D): H 8.100 8.100 8.610 -0.509 RESID 157 (S): N 116.366 116.366 116.139 0.227 RESID 157 (S): HA 4.220 4.220 4.170 0.050 RESID 157 (S): CA 61.500 61.500 62.129 -0.629 RESID 157 (S): CB 62.500 62.500 63.199 -0.699 RESID 157 (S): H 8.700 8.700 7.881 0.819 RESID 158 (L): N 123.272 123.272 123.441 -0.169 RESID 158 (L): HA 4.520 4.520 4.303 0.217 RESID 158 (L): CA 57.140 57.140 58.167 -1.027 RESID 158 (L): CB 40.900 40.900 41.890 -0.990 RESID 158 (L): H 7.790 7.790 7.902 -0.112 RESID 159 (R): N 119.553 119.553 116.592 2.961 RESID 159 (R): HA 4.530 4.530 4.107 0.423 RESID 159 (R): CA 56.800 56.800 59.153 -2.353 RESID 159 (R): CB 29.000 29.000 30.126 -1.126 RESID 159 (R): H 8.650 8.650 8.135 0.515 RESID 160 (T): N 115.304 115.304 116.817 -1.513 RESID 160 (T): HA 3.880 3.880 4.058 -0.178 RESID 160 (T): CA 65.300 65.300 66.037 -0.737 RESID 160 (T): CB 68.900 68.900 68.536 0.364 RESID 160 (T): H 8.100 8.100 7.901 0.199 RESID 161 (Q): N 122.440 122.440 118.654 3.786 RESID 161 (Q): HA 4.220 4.220 4.378 -0.158 RESID 161 (Q): CA 56.900 56.900 58.930 -2.030 RESID 161 (Q): CB 26.160 26.160 29.193 -3.033 RESID 161 (Q): H 8.070 8.070 7.966 0.104 RESID 162 (L): N 115.398 115.398 120.748 -5.350 RESID 162 (L): HA 4.220 4.220 4.436 -0.216 RESID 162 (L): CA 56.500 56.500 56.071 0.429 RESID 162 (L): CB 41.000 41.000 40.898 0.102 RESID 162 (L): H 7.980 7.980 7.815 0.165 RESID 163 (A): N 122.210 122.210 122.974 -0.764 RESID 163 (A): HA 4.260 4.260 4.103 0.157 RESID 163 (A): CA 56.560 56.560 57.174 -0.614 RESID 163 (A): CB 15.000 15.000 16.218 -1.218 RESID 163 (A): H 7.460 7.460 8.257 -0.797 RESID 164 (P): CA 62.800 62.800 65.898 -3.098 RESID 164 (P): CB 31.500 31.500 31.228 0.272 RESID 165 (H): N 120.080 120.080 116.749 3.331 RESID 165 (H): HA 4.390 4.390 4.234 0.156 RESID 165 (H): CA 56.000 56.000 60.427 -4.427 RESID 165 (H): CB 28.400 28.400 29.703 -1.303 RESID 165 (H): H 8.060 8.060 7.855 0.205 RESID 166 (S): N 116.366 116.366 115.069 1.297 RESID 166 (S): HA 4.300 4.300 4.033 0.267 RESID 166 (S): CA 61.200 61.200 62.264 -1.064 RESID 166 (S): CB 63.000 63.000 62.909 0.091 RESID 166 (S): H 8.040 8.040 8.352 -0.312 RESID 167 (E): N 121.678 121.678 122.362 -0.684 RESID 167 (E): HA 3.922 3.922 4.001 -0.079 RESID 167 (E): CA 62.800 62.800 59.452 3.348 RESID 167 (E): CB 31.100 31.100 29.551 1.549 RESID 167 (E): H 7.760 7.760 7.644 0.116 RESID 168 (Q): N 121.147 121.147 118.458 2.689 RESID 168 (Q): HA 4.320 4.320 4.131 0.189 RESID 168 (Q): CA 55.300 55.300 58.207 -2.907 RESID 168 (Q): CB 28.200 28.200 28.573 -0.373 RESID 168 (Q): H 8.450 8.450 8.408 0.042 RESID 170 (R): CA 58.370 58.370 59.439 -1.069 RESID 170 (R): CB 28.900 28.900 30.204 -1.304 RESID 171 (E): N 117.960 117.960 119.000 -1.040 RESID 171 (E): HA 4.140 4.140 4.220 -0.080 RESID 171 (E): CA 57.300 57.300 59.646 -2.346 RESID 171 (E): CB 29.200 29.200 29.575 -0.375 RESID 171 (E): H 7.730 7.730 7.505 0.225 RESID 172 (S): N 116.366 116.366 116.979 -0.613 RESID 172 (S): HA 4.270 4.270 4.219 0.051 RESID 172 (S): CA 58.000 58.000 62.041 -4.042 RESID 172 (S): CB 63.000 63.000 62.788 0.212 RESID 172 (S): H 8.320 8.320 8.754 -0.434 RESID 173 (L): N 124.866 124.866 121.045 3.821 RESID 173 (L): HA 4.352 4.352 4.119 0.233 RESID 173 (L): CA 54.540 54.540 57.825 -3.285 RESID 173 (L): CB 41.400 41.400 41.441 -0.041 RESID 173 (L): H 8.260 8.260 7.805 0.455 RESID 174 (A): N 126.460 126.460 121.231 5.229 RESID 174 (A): HA 4.270 4.270 3.844 0.426 RESID 174 (A): CA 55.400 55.400 54.761 0.639 RESID 174 (A): CB 17.200 17.200 18.072 -0.872 RESID 174 (A): H 8.210 8.210 7.421 0.789 RESID 175 (Q): N 117.430 117.430 118.416 -0.986 RESID 175 (Q): HA 4.060 4.060 4.001 0.059 RESID 175 (Q): CA 58.600 58.600 58.264 0.336 RESID 175 (Q): CB 27.400 27.400 28.641 -1.241 RESID 175 (Q): H 8.450 8.450 8.182 0.268 RESID 176 (R): N 119.550 119.550 121.048 -1.498 RESID 176 (R): HA 4.180 4.180 3.936 0.244 RESID 176 (R): CA 56.900 56.900 59.753 -2.853 RESID 176 (R): CB 29.300 29.300 30.226 -0.926 RESID 176 (R): H 8.070 8.070 8.330 -0.260 RESID 177 (L): N 115.840 115.840 116.434 -0.594 RESID 177 (L): HA 4.180 4.180 3.897 0.283 RESID 177 (L): CA 56.900 56.900 57.924 -1.024 RESID 177 (L): CB 40.100 40.100 40.938 -0.838 RESID 177 (L): H 8.330 8.330 7.463 0.867 RESID 178 (A): N 121.220 121.220 121.195 0.025 RESID 178 (A): HA 3.880 3.880 3.937 -0.057 RESID 178 (A): CA 54.600 54.600 54.686 -0.086 RESID 178 (A): CB 16.900 16.900 18.007 -1.107 RESID 178 (A): H 8.570 8.570 7.507 1.063 RESID 179 (E): N 118.490 118.490 120.284 -1.794 RESID 179 (E): HA 4.180 4.180 4.028 0.152 RESID 179 (E): CA 56.600 56.600 59.319 -2.719 RESID 179 (E): CB 29.000 29.000 29.734 -0.734 RESID 179 (E): H 7.680 7.680 8.000 -0.320 RESID 180 (L): N 117.730 117.730 117.730 0.000 RESID 180 (L): HA 4.265 4.265 4.066 0.199 RESID 180 (L): CA 55.020 55.020 57.401 -2.381 RESID 180 (L): CB 41.100 41.100 41.623 -0.523 RESID 180 (L): H 7.680 7.680 7.541 0.139 RESID 181 (K): N 117.400 117.400 119.269 -1.869 RESID 181 (K): HA 4.480 4.480 3.927 0.553 RESID 181 (K): CA 61.900 61.900 58.512 3.388 RESID 181 (K): CB 31.800 31.800 32.651 -0.851 RESID 181 (K): H 7.510 7.510 7.794 -0.284 RESID 182 (S): N 114.010 114.010 112.571 1.439 RESID 182 (S): HA 4.350 4.350 4.272 0.078 RESID 182 (S): CA 58.000 58.000 59.588 -1.588 RESID 182 (S): CB 63.300 63.300 64.044 -0.744 RESID 182 (S): H 7.920 7.920 7.897 0.022 RESID 183 (N): N 123.040 123.040 119.356 3.684 RESID 183 (N): HA 4.310 4.310 4.629 -0.319 RESID 183 (N): CA 55.115 55.115 53.172 1.943 RESID 183 (N): CB 37.838 37.838 38.176 -0.338 RESID 183 (N): H 8.250 8.250 7.870 0.380 RESID 184 (P): CA 63.180 63.180 64.501 -1.321 RESID 184 (P): CB 31.400 31.400 32.362 -0.962 RESID 185 (T): N 114.240 114.240 110.583 3.657 RESID 185 (T): HA 4.270 4.270 4.461 -0.191 RESID 185 (T): CA 61.200 61.200 61.111 0.089 RESID 185 (T): CB 69.100 69.100 71.019 -1.919 RESID 185 (T): H 8.150 8.150 7.702 0.448 RESID 186 (L): N 123.270 123.270 118.510 4.760 RESID 186 (L): HA 4.350 4.350 4.598 -0.248 RESID 186 (L): CA 55.000 55.000 54.737 0.263 RESID 186 (L): CB 41.000 41.000 44.705 -3.705 RESID 186 (L): H 8.430 8.430 8.044 0.386 RESID 187 (N): N 119.020 119.020 119.867 -0.847 RESID 187 (N): HA 4.530 4.530 4.946 -0.416 RESID 187 (N): CA 53.400 53.400 52.653 0.748 RESID 187 (N): CB 37.900 37.900 40.533 -2.633 RESID 187 (N): H 8.370 8.370 8.439 -0.069 RESID 188 (E): N 123.270 123.270 121.501 1.769 RESID 188 (E): HA 4.000 4.000 4.617 -0.617 RESID 188 (E): CA 61.700 61.700 56.108 5.592 RESID 188 (E): CB 32.100 32.100 29.914 2.186 RESID 188 (E): H 7.870 7.870 8.627 -0.757 RESID 189 (Y): N 122.210 122.210 124.193 -1.983 RESID 189 (Y): HA 4.440 4.440 4.619 -0.179 RESID 189 (Y): CA 57.120 57.120 58.056 -0.936 RESID 189 (Y): CB 40.000 40.000 40.303 -0.303 RESID 189 (Y): H 8.590 8.590 8.697 -0.107 RESID 190 (H): N 124.866 124.866 127.087 -2.221 RESID 190 (H): HA 4.780 4.780 4.685 0.095 RESID 190 (H): CA 56.000 56.000 54.824 1.176 RESID 190 (H): CB 29.400 29.400 28.051 1.349 RESID 190 (H): H 8.420 8.420 8.652 -0.232 RESID 191 (S): N 117.429 117.429 119.250 -1.821 RESID 191 (S): HA 4.140 4.140 4.273 -0.133 RESID 191 (S): CA 58.140 58.140 59.575 -1.435 RESID 191 (S): CB 63.140 63.140 63.592 -0.452 RESID 191 (S): H 8.270 8.270 8.304 -0.034 RESID 192 (S): N 124.335 124.335 121.364 2.971 RESID 192 (S): HA 4.730 4.730 4.292 0.438 RESID 192 (S): CA 59.020 59.020 59.857 -0.837 RESID 192 (S): CB 63.000 63.000 63.621 -0.621 RESID 192 (S): H 8.010 8.010 8.522 -0.512 RESID 193 (A): N 125.930 125.930 123.153 2.777 RESID 193 (A): HA 4.310 4.310 4.623 -0.313 RESID 193 (A): CA 52.300 52.300 52.202 0.098 RESID 193 (A): CB 18.000 18.000 19.131 -1.131 RESID 193 (A): H 8.100 8.100 8.125 -0.025 RESID 194 (K): N 126.460 126.460 121.174 5.286 RESID 194 (K): HA 4.220 4.220 4.478 -0.258 RESID 194 (K): CA 56.600 56.600 56.376 0.224 RESID 194 (K): CB 33.000 33.000 33.717 -0.717 RESID 194 (K): H 7.860 7.860 8.280 -0.420 RESID 195 (S): N 117.429 117.429 118.380 -0.951 RESID 195 (S): HA 4.430 4.430 4.136 0.294 RESID 195 (S): CA 58.499 58.499 58.872 -0.373 RESID 195 (S): CB 63.129 63.129 62.663 0.466 RESID 195 (S): H 8.240 8.240 9.004 -0.764 RESID 196 (H): N 122.440 122.440 119.133 3.307 RESID 196 (H): HA 4.222 4.222 4.279 -0.057 RESID 196 (H): CA 55.743 55.743 59.056 -3.313 RESID 196 (H): CB 28.566 28.566 29.948 -1.383 RESID 196 (H): H 8.044 8.044 8.701 -0.657 RESID 197 (L): N 117.429 117.429 120.289 -2.860 RESID 197 (L): HA 4.179 4.179 4.221 -0.042 RESID 197 (L): CA 54.540 54.540 58.230 -3.690 RESID 197 (L): CB 40.040 40.040 41.802 -1.762 RESID 197 (L): H 8.044 8.044 8.264 -0.220 RESID 198 (K): N 117.430 117.430 119.449 -2.019 RESID 198 (K): HA 4.140 4.140 3.957 0.183 RESID 198 (K): CA 57.600 57.600 59.392 -1.792 RESID 198 (K): CB 32.000 32.000 31.708 0.292 RESID 198 (K): H 7.510 7.510 8.214 -0.704 RESID 199 (S): N 114.315 114.315 115.015 -0.700 RESID 199 (S): HA 4.310 4.310 4.112 0.198 RESID 199 (S): CA 62.000 62.000 60.967 1.033 RESID 199 (S): CB 63.600 63.600 62.950 0.650 RESID 199 (S): H 7.930 7.930 8.038 -0.108 RESID 200 (L): N 124.335 124.335 122.257 2.078 RESID 200 (L): HA 4.260 4.260 4.238 0.022 RESID 200 (L): CA 55.200 55.200 57.255 -2.055 RESID 200 (L): CB 41.200 41.200 41.956 -0.756 RESID 200 (L): H 8.170 8.170 7.348 0.822 RESID 201 (G): N 109.990 109.990 106.180 3.810 RESID 201 (G): CA 44.700 44.700 46.841 -2.141 RESID 201 (G): H 8.290 8.290 7.976 0.314 RESID 202 (E): N 126.460 126.460 120.373 6.087 RESID 202 (E): HA 4.220 4.220 4.195 0.025 RESID 202 (E): CA 56.600 56.600 58.302 -1.702 RESID 202 (E): CB 32.800 32.800 29.979 2.821 RESID 202 (E): H 7.750 7.750 7.729 0.021 RESID 203 (K): CA 55.775 55.775 55.287 0.488 RESID 203 (K): CB 32.283 32.283 33.568 -1.285 RESID 204 (A): N 125.390 125.390 121.768 3.622 RESID 204 (A): HA 4.310 4.310 4.568 -0.258 RESID 204 (A): CA 52.000 52.000 50.760 1.240 RESID 204 (A): CB 18.400 18.400 21.028 -2.628 RESID 204 (A): H 8.180 8.180 7.178 1.002 RESID 205 (R): N 121.150 121.150 119.154 1.996 RESID 205 (R): HA 4.270 4.270 4.351 -0.081 RESID 205 (R): CA 56.384 56.384 54.464 1.920 RESID 205 (R): CB 29.193 29.193 29.394 -0.201 RESID 205 (R): H 8.350 8.350 8.515 -0.165 RESID 206 (P): CA 62.600 62.600 63.533 -0.933 RESID 206 (P): CB 31.400 31.400 30.409 0.991 RESID 207 (A): N 125.400 125.400 125.358 0.042 RESID 207 (A): HA 4.308 4.308 4.295 0.013 RESID 207 (A): CA 51.700 51.700 53.068 -1.368 RESID 207 (A): CB 18.200 18.200 19.743 -1.543 RESID 207 (A): H 8.400 8.400 8.294 0.106 RESID 208 (L): N 121.680 121.680 121.768 -0.088 RESID 208 (L): HA 4.480 4.480 4.294 0.186 RESID 208 (L): CA 55.100 55.100 56.642 -1.542 RESID 208 (L): CB 41.200 41.200 42.732 -1.532 RESID 208 (L): H 8.180 8.180 7.687 0.493 RESID 209 (E): N 121.147 121.147 119.813 1.334 RESID 209 (E): HA 4.180 4.180 3.829 0.351 RESID 209 (E): CA 56.477 56.477 59.567 -3.090 RESID 209 (E): CB 29.250 29.250 28.798 0.452 RESID 209 (E): H 8.380 8.380 8.554 -0.174 RESID 210 (D): N 121.147 121.147 119.066 2.081 RESID 210 (D): HA 4.260 4.260 4.517 -0.257 RESID 210 (D): CA 55.000 55.000 57.023 -2.023 RESID 210 (D): CB 37.200 37.200 40.872 -3.672 RESID 210 (D): H 8.280 8.280 7.946 0.334 RESID 211 (L): N 122.210 122.210 119.276 2.934 RESID 211 (L): HA 4.220 4.220 4.240 -0.020 RESID 211 (L): CA 57.400 57.400 56.940 0.460 RESID 211 (L): CB 39.430 39.430 41.616 -2.186 RESID 211 (L): H 8.640 8.640 7.627 1.013 RESID 212 (R): N 119.550 119.550 119.582 -0.032 RESID 212 (R): HA 4.220 4.220 3.902 0.318 RESID 212 (R): CA 57.400 57.400 59.268 -1.868 RESID 212 (R): CB 29.600 29.600 30.281 -0.681 RESID 212 (R): H 7.910 7.910 8.219 -0.309 RESID 213 (H): CA 56.200 56.200 58.587 -2.387 RESID 213 (H): CB 31.900 31.900 30.317 1.583 RESID 214 (S): N 116.366 116.366 116.433 -0.067 RESID 214 (S): HA 4.265 4.265 4.460 -0.195 RESID 214 (S): CA 61.100 61.100 58.500 2.600 RESID 214 (S): CB 63.100 63.100 62.336 0.764 RESID 214 (S): H 8.140 8.140 7.835 0.305 RESID 215 (L): N 130.565 130.565 124.089 6.476 RESID 215 (L): HA 4.730 4.730 4.456 0.274 RESID 215 (L): CA 54.900 54.900 55.388 -0.488 RESID 215 (L): CB 42.000 42.000 43.068 -1.068 RESID 215 (L): H 7.890 7.890 8.131 -0.241 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.625 -1.012 ----- RESID 4 (Q): -3.154 -0.123 ----- -0.929 -1.258 -0.568 RESID 5 (S): 2.764 0.889 ----- 0.022 -0.519 0.104 RESID 6 (Q): 1.899 ----- ----- -2.246 0.220 0.037 RESID 7 (W): -0.794 -0.093 ----- 0.131 -0.481 -0.375 RESID 8 (D): 1.639 0.014 ----- -0.577 -1.371 0.833 RESID 9 (K): -0.214 -0.036 ----- -0.424 -0.567 0.563 RESID 10 (V): 2.552 -0.388 ----- -1.194 0.083 -1.112 RESID 11 (K): 2.816 -0.016 ----- 0.050 -0.881 0.888 RESID 12 (D): -0.830 -0.404 ----- -0.228 -1.234 -0.142 RESID 13 (F): -2.475 0.383 ----- -1.676 0.616 -0.072 RESID 14 (A): -0.276 0.357 ----- -0.168 -0.815 1.363 RESID 15 (N): 4.565 0.228 ----- 0.943 0.143 1.345 RESID 16 (V): -4.934 -0.084 ----- -3.070 0.163 0.340 RESID 17 (Y): -5.573 0.393 ----- -1.779 1.885 -0.076 RESID 18 (V): -6.563 0.792 ----- -3.017 -0.179 0.822 RESID 19 (D): 3.274 0.246 ----- -1.204 -2.138 0.761 RESID 20 (A): -4.318 -0.056 ----- -1.238 -0.270 -0.849 RESID 21 (V): 0.136 0.251 ----- 0.679 -0.861 -0.359 RESID 22 (K): 0.934 0.226 ----- 0.174 -0.881 0.049 RESID 23 (D): 2.184 0.049 ----- -0.654 -1.972 0.985 RESID 24 (S): 3.332 0.379 ----- 0.759 0.314 -0.166 RESID 25 (G): -2.453 ----- ----- -2.275 ----- -0.086 RESID 26 (R): 2.843 0.191 ----- -4.443 -1.579 0.504 RESID 27 (D): 3.412 -0.313 ----- 1.251 -1.142 0.231 RESID 28 (Y): -0.650 0.053 ----- -2.123 -0.335 -0.209 RESID 29 (V): 4.802 0.637 ----- 1.635 -0.361 0.001 RESID 30 (S): 1.201 -0.104 ----- -0.904 -0.741 1.337 RESID 31 (Q): -0.305 0.072 ----- -0.422 -0.955 0.292 RESID 32 (F): -2.496 0.000 ----- -0.828 -1.923 -0.478 RESID 33 (E): 3.883 1.171 ----- 0.437 0.158 0.283 RESID 34 (S): -3.699 0.047 ----- -2.359 0.420 0.178 RESID 35 (S): 2.598 0.234 ----- -3.545 1.785 -0.441 RESID 36 (S): -2.821 0.223 ----- -3.306 0.540 0.529 RESID 37 (L): 0.211 0.108 ----- -0.680 -0.639 0.836 RESID 38 (G): 2.912 ----- ----- -0.320 ----- -0.701 RESID 39 (Q): -1.841 0.004 ----- -1.485 0.367 0.384 RESID 40 (Q): -0.324 -0.070 ----- -1.033 0.300 -0.070 RESID 41 (L): -5.242 0.203 ----- -2.737 -0.389 0.172 RESID 42 (N): -1.664 0.082 ----- -2.858 -1.661 -0.109 RESID 43 (L): -2.354 0.430 ----- -2.222 0.022 1.711 RESID 44 (N): 1.989 0.066 ----- -3.980 -2.173 0.976 RESID 45 (L): 1.776 -0.194 ----- -2.112 -0.309 1.491 RESID 46 (L): -1.657 0.137 ----- -2.706 -2.254 1.267 RESID 47 (E): 4.576 -0.068 ----- -0.920 -0.808 -0.456 RESID 48 (N): -1.678 -0.183 ----- -2.259 0.133 -0.144 RESID 49 (W): 0.098 -0.100 ----- -3.577 -1.878 0.313 RESID 50 (D): 9.924 0.090 ----- -0.679 -0.946 0.363 RESID 51 (T): -2.240 0.137 ----- -2.763 -0.351 -0.257 RESID 52 (L): 3.470 0.241 ----- -0.842 0.064 -0.191 RESID 53 (G): 2.700 ----- ----- -0.199 ----- -0.051 RESID 54 (S): -0.178 0.109 ----- -1.871 -0.146 0.109 RESID 55 (T): 3.146 -0.496 ----- 0.380 -0.560 0.320 RESID 56 (V): 5.868 -0.763 ----- 5.991 -1.299 0.124 RESID 57 (S): 1.635 -0.006 ----- 0.322 -0.510 -0.696 RESID 58 (Q): 14.663 -0.042 ----- -0.193 0.320 -0.157 RESID 59 (L): 2.671 0.316 ----- -3.933 0.222 -0.219 RESID 60 (Q): 1.673 0.139 ----- -2.733 0.018 -0.317 RESID 61 (E): 1.892 0.242 ----- -2.368 -0.934 0.111 RESID 62 (R): 0.889 -0.068 ----- 0.023 -0.940 -0.615 RESID 63 (L): -1.907 -0.001 ----- -1.205 -0.253 0.495 RESID 64 (G): -3.416 ----- ----- -3.902 ----- -1.096 RESID 65 (P): ----- ----- ----- -2.020 -0.127 ----- RESID 66 (L): 3.862 0.257 ----- -5.773 2.048 0.537 RESID 67 (T): -1.107 0.402 ----- -6.873 2.775 -0.242 RESID 68 (R): 0.039 0.246 ----- -0.781 -1.156 1.400 RESID 69 (D): -3.645 -0.123 ----- -2.432 -1.248 0.266 RESID 70 (F): 0.744 0.160 ----- 1.466 0.402 0.262 RESID 71 (W): -2.363 0.790 ----- -3.626 -0.648 -0.186 RESID 72 (D): 3.869 0.920 ----- -1.460 -0.451 0.592 RESID 73 (N): -1.172 -0.141 ----- -1.928 1.147 0.060 RESID 74 (L): 3.552 -0.084 ----- -3.018 -0.815 -0.098 RESID 75 (E): 1.129 0.196 ----- -0.930 -0.413 0.325 RESID 76 (K): -1.776 0.023 ----- -0.323 0.414 0.303 RESID 77 (E): -3.449 0.398 ----- -5.417 -0.979 0.516 RESID 78 (T): 7.876 0.556 ----- 1.685 0.817 -0.750 RESID 79 (D): -1.812 0.142 ----- 0.109 -1.542 1.147 RESID 80 (W): 1.947 -0.058 ----- -0.960 -3.405 -0.192 RESID 81 (V): 1.351 0.463 ----- -5.074 -1.778 -0.814 RESID 82 (R): -0.807 0.557 ----- -1.016 -0.251 -1.268 RESID 83 (Q): -0.324 0.280 ----- -2.842 0.346 0.356 RESID 84 (E): 0.742 0.187 ----- -0.915 -0.467 -0.402 RESID 85 (M): -3.107 0.330 ----- -4.087 0.889 0.397 RESID 86 (N): 2.458 0.056 ----- 0.509 -0.721 0.898 RESID 87 (K): -0.286 0.206 ----- -0.946 -1.252 -0.309 RESID 88 (D): 1.901 0.089 ----- -0.602 -1.133 -0.715 RESID 89 (L): 2.585 0.534 ----- -1.667 -1.241 1.465 RESID 90 (E): 2.008 -0.095 ----- 0.551 -1.179 0.501 RESID 91 (E): -0.992 -0.011 ----- -0.687 -1.395 -0.667 RESID 92 (V): 6.575 -0.119 ----- -0.370 -2.853 0.132 RESID 93 (K): 3.046 -0.450 ----- 1.286 -0.723 1.317 RESID 94 (Q): -0.408 -0.224 ----- -0.243 -0.718 -0.434 RESID 95 (K): -0.523 -0.093 ----- -0.537 -1.353 -0.091 RESID 96 (V): -5.404 0.398 ----- -4.462 -0.098 0.331 RESID 97 (Q): 3.050 0.041 ----- -0.512 -2.381 -0.902 RESID 98 (P): ----- ----- ----- 2.233 -1.426 ----- RESID 99 (Y): 3.218 0.304 ----- 0.678 1.626 -0.175 RESID 100 (L): 1.824 -0.479 ----- 3.557 -2.234 -0.171 RESID 101 (D): -0.427 -0.979 ----- 3.992 -1.335 0.025 RESID 102 (E): 0.632 0.278 ----- -0.521 1.804 -0.232 RESID 103 (F): 7.609 0.344 ----- -3.417 0.653 0.561 RESID 104 (Q): 4.403 0.096 ----- -2.906 0.260 -0.418 RESID 105 (K): -1.193 0.034 ----- -0.976 -0.019 -0.564 RESID 106 (K): -2.729 -0.001 ----- -1.569 0.200 -0.170 RESID 107 (W): -0.412 -0.032 ----- -5.066 -1.099 0.710 RESID 108 (K): 0.789 0.554 ----- -0.358 -1.790 -0.477 RESID 109 (E): 0.331 -0.144 ----- -0.823 -0.319 0.212 RESID 110 (D): 1.615 -0.094 ----- 0.188 -0.554 -0.168 RESID 111 (V): 6.276 ----- ----- 0.858 -0.101 1.867 RESID 112 (E): -0.421 0.222 ----- -0.962 -1.413 0.107 RESID 113 (L): 2.197 0.707 ----- -3.933 0.313 0.417 RESID 114 (Y): 1.054 0.425 ----- -4.507 -0.337 0.466 RESID 115 (R): 0.422 0.873 ----- -3.553 1.156 -0.286 RESID 116 (Q): -0.798 0.419 ----- -1.583 -0.783 0.628 RESID 117 (K): -0.825 0.327 ----- -1.801 0.425 0.325 RESID 118 (A): 2.429 0.141 ----- -1.512 -1.054 -0.004 RESID 119 (S): 0.824 -0.673 ----- 1.670 -0.805 0.234 RESID 120 (P): ----- ----- ----- 0.093 -0.228 ----- RESID 121 (Q): -5.665 0.321 ----- -3.031 0.620 0.068 RESID 122 (G): 2.501 ----- ----- -2.022 ----- -0.397 RESID 123 (A): -0.915 -0.015 ----- -2.449 -0.107 0.020 RESID 124 (E): 2.329 0.140 ----- -1.721 -0.359 0.746 RESID 125 (L): -0.388 0.222 ----- -2.658 -0.262 -0.336 RESID 126 (Q): 4.085 0.112 ----- -1.963 0.003 0.006 RESID 127 (E): -0.060 0.485 ----- -1.685 -1.582 0.361 RESID 128 (S): 2.786 -0.448 ----- -2.766 0.438 0.161 RESID 129 (A): 8.807 ----- ----- -0.831 -0.288 0.137 RESID 130 (R): 2.481 -0.248 ----- -0.202 -0.028 0.471 RESID 131 (Q): -0.731 0.447 ----- -1.401 0.613 0.051 RESID 132 (K): 4.790 0.163 ----- -0.461 -0.904 -0.828 RESID 133 (L): 3.045 0.048 ----- -0.261 -4.144 0.657 RESID 134 (Q): 0.996 -0.406 ----- 1.482 1.675 -0.331 RESID 135 (E): 1.344 -0.062 ----- -1.369 0.254 -0.695 RESID 136 (L): -3.211 -0.086 ----- -0.042 -2.793 -0.015 RESID 137 (Q): 4.960 -0.362 ----- 1.397 -1.686 -0.530 RESID 138 (G): -0.864 ----- ----- -1.237 ----- -0.279 RESID 139 (R): -3.755 -0.400 ----- 0.789 -1.830 -0.021 RESID 140 (L): 8.960 0.330 ----- 0.119 0.492 -0.443 RESID 141 (S): 3.857 -0.053 ----- -2.436 -0.726 0.478 RESID 142 (P): ----- ----- ----- 0.400 -0.286 ----- RESID 143 (V): 0.078 0.220 ----- 0.264 1.050 0.239 RESID 144 (A): 3.522 0.374 ----- -0.978 0.046 0.339 RESID 145 (E): 1.417 -0.078 ----- -0.199 -0.384 0.858 RESID 146 (E): -0.489 -0.075 ----- -0.262 -0.627 0.139 RESID 147 (F): -3.966 0.343 ----- -2.372 1.188 -0.208 RESID 148 (R): 0.205 0.363 ----- -2.485 0.553 -0.282 RESID 149 (D): 0.327 -0.061 ----- -2.778 0.327 -0.134 RESID 150 (R): 7.823 0.093 ----- -1.703 0.267 0.020 RESID 152 (R): ----- ----- ----- -4.191 -0.321 ----- RESID 153 (T): 1.539 0.329 ----- -5.673 1.072 0.306 RESID 154 (H): 6.617 0.424 ----- -1.946 1.036 -0.034 RESID 155 (V): 2.689 0.631 ----- -3.617 1.092 0.643 RESID 156 (D): 0.137 0.156 ----- -0.348 -0.774 -0.509 RESID 157 (S): 0.227 0.050 ----- -0.629 -0.699 0.819 RESID 158 (L): -0.169 0.217 ----- -1.027 -0.990 -0.112 RESID 159 (R): 2.961 0.423 ----- -2.353 -1.126 0.515 RESID 160 (T): -1.513 -0.178 ----- -0.737 0.364 0.199 RESID 161 (Q): 3.786 -0.158 ----- -2.030 -3.033 0.104 RESID 162 (L): -5.350 -0.216 ----- 0.429 0.102 0.165 RESID 163 (A): -0.764 0.157 ----- -0.614 -1.218 -0.797 RESID 164 (P): ----- ----- ----- -3.098 0.272 ----- RESID 165 (H): 3.331 0.156 ----- -4.427 -1.303 0.205 RESID 166 (S): 1.297 0.267 ----- -1.064 0.091 -0.312 RESID 167 (E): -0.684 -0.079 ----- 3.348 1.549 0.116 RESID 168 (Q): 2.689 0.189 ----- -2.907 -0.373 0.042 RESID 170 (R): ----- ----- ----- -1.069 -1.304 ----- RESID 171 (E): -1.040 -0.080 ----- -2.346 -0.375 0.225 RESID 172 (S): -0.613 0.051 ----- -4.042 0.212 -0.434 RESID 173 (L): 3.821 0.233 ----- -3.285 -0.041 0.455 RESID 174 (A): 5.229 0.426 ----- 0.639 -0.872 0.789 RESID 175 (Q): -0.986 0.059 ----- 0.336 -1.241 0.268 RESID 176 (R): -1.498 0.244 ----- -2.853 -0.926 -0.260 RESID 177 (L): -0.594 0.283 ----- -1.024 -0.838 0.867 RESID 178 (A): 0.025 -0.057 ----- -0.086 -1.107 1.063 RESID 179 (E): -1.794 0.152 ----- -2.719 -0.734 -0.320 RESID 180 (L): 0.000 0.199 ----- -2.381 -0.523 0.139 RESID 181 (K): -1.869 0.553 ----- 3.388 -0.851 -0.284 RESID 182 (S): 1.439 0.078 ----- -1.588 -0.744 0.022 RESID 183 (N): 3.684 -0.319 ----- 1.943 -0.338 0.380 RESID 184 (P): ----- ----- ----- -1.321 -0.962 ----- RESID 185 (T): 3.657 -0.191 ----- 0.089 -1.919 0.448 RESID 186 (L): 4.760 -0.248 ----- 0.263 -3.705 0.386 RESID 187 (N): -0.847 -0.416 ----- 0.748 -2.633 -0.069 RESID 188 (E): 1.769 -0.617 ----- 5.592 2.186 -0.757 RESID 189 (Y): -1.983 -0.179 ----- -0.936 -0.303 -0.107 RESID 190 (H): -2.221 0.095 ----- 1.176 1.349 -0.232 RESID 191 (S): -1.821 -0.133 ----- -1.435 -0.452 -0.034 RESID 192 (S): 2.971 0.438 ----- -0.837 -0.621 -0.512 RESID 193 (A): 2.777 -0.313 ----- 0.098 -1.131 -0.025 RESID 194 (K): 5.286 -0.258 ----- 0.224 -0.717 -0.420 RESID 195 (S): -0.951 0.294 ----- -0.373 0.466 -0.764 RESID 196 (H): 3.307 -0.057 ----- -3.313 -1.383 -0.657 RESID 197 (L): -2.860 -0.042 ----- -3.690 -1.762 -0.220 RESID 198 (K): -2.019 0.183 ----- -1.792 0.292 -0.704 RESID 199 (S): -0.700 0.198 ----- 1.033 0.650 -0.108 RESID 200 (L): 2.078 0.022 ----- -2.055 -0.756 0.822 RESID 201 (G): 3.810 ----- ----- -2.141 ----- 0.314 RESID 202 (E): 6.087 0.025 ----- -1.702 2.821 0.021 RESID 203 (K): ----- ----- ----- 0.488 -1.285 ----- RESID 204 (A): 3.622 -0.258 ----- 1.240 -2.628 1.002 RESID 205 (R): 1.996 -0.081 ----- 1.920 -0.201 -0.165 RESID 206 (P): ----- ----- ----- -0.933 0.991 ----- RESID 207 (A): 0.042 0.013 ----- -1.368 -1.543 0.106 RESID 208 (L): -0.088 0.186 ----- -1.542 -1.532 0.493 RESID 209 (E): 1.334 0.351 ----- -3.090 0.452 -0.174 RESID 210 (D): 2.081 -0.257 ----- -2.023 -3.672 0.334 RESID 211 (L): 2.934 -0.020 ----- 0.460 -2.186 1.013 RESID 212 (R): -0.032 0.318 ----- -1.868 -0.681 -0.309 RESID 213 (H): ----- ----- ----- -2.387 1.583 ----- RESID 214 (S): -0.067 -0.195 ----- 2.600 0.764 0.305 RESID 215 (L): 6.476 0.274 ----- -0.488 -1.068 -0.241 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 200 Average Difference: -0.974 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 204 Average Difference: -0.093 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.234 ppm Count: 212 Average Difference: 1.145 +/- 1.922 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 205 Average Difference: 0.489 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 200 Average Difference: -0.105 +/- 0.559 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 123.795 -2.117 RESID 2 (E): HA 4.488 4.488 4.360 0.128 RESID 2 (E): CA 56.418 56.418 55.477 0.941 RESID 2 (E): CB 29.014 29.014 29.605 -0.591 RESID 2 (E): H 8.276 8.276 8.217 0.059 RESID 3 (P): CA 62.923 62.923 63.043 -0.120 RESID 3 (P): CB 31.547 31.547 32.390 -0.843 RESID 4 (Q): N 121.147 121.147 116.450 4.697 RESID 4 (Q): HA 4.349 4.349 4.132 0.217 RESID 4 (Q): CA 55.450 55.450 57.047 -1.597 RESID 4 (Q): CB 28.854 28.854 28.568 0.286 RESID 4 (Q): H 8.500 8.500 8.544 -0.044 RESID 5 (S): N 117.429 117.429 113.781 3.648 RESID 5 (S): HA 4.329 4.329 3.029 1.300 RESID 5 (S): CA 58.100 58.100 58.054 0.045 RESID 5 (S): CB 63.485 63.485 63.521 -0.036 RESID 5 (S): H 8.370 8.370 8.445 -0.075 RESID 6 (Q): N 123.803 123.803 121.932 1.871 RESID 6 (Q): CA 56.330 56.330 58.842 -2.511 RESID 6 (Q): CB 28.800 28.800 28.545 0.255 RESID 6 (Q): H 8.620 8.620 8.515 0.104 RESID 7 (W): N 119.022 119.022 119.591 -0.569 RESID 7 (W): HA 4.394 4.394 4.504 -0.110 RESID 7 (W): CA 59.800 59.800 59.105 0.695 RESID 7 (W): CB 27.800 27.800 28.276 -0.476 RESID 7 (W): H 7.970 7.970 8.290 -0.320 RESID 8 (D): N 121.678 121.678 120.663 1.015 RESID 8 (D): HA 4.409 4.409 4.430 -0.021 RESID 8 (D): CA 56.912 56.912 57.301 -0.389 RESID 8 (D): CB 38.400 38.400 40.484 -2.084 RESID 8 (D): H 8.440 8.440 6.943 1.497 RESID 9 (K): N 120.616 120.616 120.809 -0.193 RESID 9 (K): HA 4.090 4.090 4.167 -0.077 RESID 9 (K): CA 58.277 58.277 58.560 -0.284 RESID 9 (K): CB 31.550 31.550 32.220 -0.670 RESID 9 (K): H 7.830 7.830 7.320 0.510 RESID 10 (V): N 118.491 118.491 116.023 2.468 RESID 10 (V): HA 3.830 3.830 4.178 -0.348 RESID 10 (V): CA 65.630 65.630 66.877 -1.247 RESID 10 (V): CB 31.300 31.300 31.171 0.129 RESID 10 (V): H 7.160 7.160 8.300 -1.140 RESID 11 (K): N 122.210 122.210 118.987 3.223 RESID 11 (K): HA 3.880 3.880 3.841 0.039 RESID 11 (K): CA 59.460 59.460 59.508 -0.048 RESID 11 (K): CB 31.200 31.200 31.977 -0.777 RESID 11 (K): H 8.660 8.660 7.708 0.952 RESID 12 (D): N 119.553 119.553 120.646 -1.093 RESID 12 (D): HA 4.140 4.140 4.525 -0.385 RESID 12 (D): CA 57.381 57.381 57.182 0.199 RESID 12 (D): CB 39.800 39.800 40.916 -1.116 RESID 12 (D): H 7.790 7.790 7.909 -0.119 RESID 13 (F): N 116.500 116.500 118.399 -1.899 RESID 13 (F): HA 4.690 4.690 4.233 0.457 RESID 13 (F): CA 58.662 58.662 60.313 -1.651 RESID 13 (F): CB 38.700 38.700 37.861 0.839 RESID 13 (F): H 7.680 7.680 7.700 -0.020 RESID 14 (A): N 122.209 122.209 123.269 -1.060 RESID 14 (A): HA 4.008 4.008 3.630 0.378 RESID 14 (A): CA 54.550 54.550 54.723 -0.173 RESID 14 (A): CB 17.250 17.250 18.086 -0.836 RESID 14 (A): H 8.760 8.760 7.364 1.396 RESID 15 (N): N 119.553 119.553 114.722 4.831 RESID 15 (N): HA 4.520 4.520 4.317 0.203 RESID 15 (N): CA 56.084 56.084 55.294 0.791 RESID 15 (N): CB 38.544 38.544 38.417 0.127 RESID 15 (N): H 8.930 8.930 7.479 1.451 RESID 16 (V): N 116.897 116.897 121.946 -5.049 RESID 16 (V): HA 3.590 3.590 3.588 0.002 RESID 16 (V): CA 64.600 64.600 67.672 -3.072 RESID 16 (V): CB 31.800 31.800 31.629 0.171 RESID 16 (V): H 7.870 7.870 7.455 0.415 RESID 17 (Y): N 112.116 112.116 117.194 -5.078 RESID 17 (Y): HA 4.751 4.751 4.370 0.381 RESID 17 (Y): CA 59.040 59.040 60.540 -1.500 RESID 17 (Y): CB 39.060 39.060 37.124 1.936 RESID 17 (Y): H 8.000 8.000 8.239 -0.239 RESID 18 (V): N 114.241 114.241 121.038 -6.797 RESID 18 (V): HA 4.220 4.220 3.410 0.810 RESID 18 (V): CA 63.520 63.520 66.669 -3.149 RESID 18 (V): CB 31.128 31.128 31.377 -0.249 RESID 18 (V): H 7.600 7.600 6.782 0.818 RESID 19 (D): N 123.272 123.272 120.025 3.247 RESID 19 (D): HA 4.523 4.523 4.367 0.156 RESID 19 (D): CA 56.445 56.445 57.658 -1.213 RESID 19 (D): CB 38.700 38.700 40.800 -2.100 RESID 19 (D): H 8.890 8.890 8.201 0.689 RESID 20 (A): N 118.491 118.491 122.511 -4.020 RESID 20 (A): HA 4.230 4.230 4.288 -0.058 RESID 20 (A): CA 54.100 54.100 55.323 -1.223 RESID 20 (A): CB 18.760 18.760 19.032 -0.272 RESID 20 (A): H 6.630 6.630 7.567 -0.937 RESID 21 (V): N 116.897 116.897 116.883 0.014 RESID 21 (V): HA 3.664 3.664 3.883 -0.219 RESID 21 (V): CA 66.200 66.200 65.867 0.333 RESID 21 (V): CB 30.460 30.460 31.811 -1.351 RESID 21 (V): H 7.410 7.410 7.754 -0.344 RESID 22 (K): N 121.147 121.147 119.062 2.085 RESID 22 (K): HA 4.222 4.222 4.071 0.151 RESID 22 (K): CA 59.300 59.300 59.019 0.281 RESID 22 (K): CB 31.100 31.100 31.620 -0.520 RESID 22 (K): H 8.180 8.180 8.413 -0.233 RESID 23 (D): N 121.278 121.278 119.731 1.547 RESID 23 (D): HA 4.566 4.566 4.499 0.067 RESID 23 (D): CA 56.300 56.300 57.041 -0.742 RESID 23 (D): CB 38.800 38.800 40.781 -1.981 RESID 23 (D): H 8.860 8.860 7.930 0.930 RESID 24 (S): N 118.491 118.491 115.221 3.270 RESID 24 (S): HA 4.132 4.132 3.712 0.420 RESID 24 (S): CA 61.600 61.600 60.864 0.736 RESID 24 (S): CB 62.442 62.442 62.175 0.267 RESID 24 (S): H 7.950 7.950 7.845 0.105 RESID 25 (G): N 108.377 108.377 110.906 -2.529 RESID 25 (G): CA 44.400 44.400 46.691 -2.291 RESID 25 (G): H 7.560 7.560 7.657 -0.097 RESID 26 (R): N 124.240 124.240 121.800 2.440 RESID 26 (R): HA 4.303 4.303 4.114 0.189 RESID 26 (R): CA 54.000 54.000 59.301 -5.301 RESID 26 (R): CB 28.240 28.240 30.035 -1.795 RESID 26 (R): H 8.200 8.200 7.739 0.461 RESID 27 (D): N 121.678 121.678 118.810 2.868 RESID 27 (D): HA 4.211 4.211 4.546 -0.335 RESID 27 (D): CA 58.380 58.380 57.021 1.359 RESID 27 (D): CB 40.400 40.400 41.422 -1.022 RESID 27 (D): H 7.880 7.880 7.639 0.241 RESID 28 (Y): N 121.440 121.440 122.111 -0.671 RESID 28 (Y): HA 4.480 4.480 4.373 0.107 RESID 28 (Y): CA 57.800 57.800 59.868 -2.068 RESID 28 (Y): CB 38.322 38.322 38.620 -0.298 RESID 28 (Y): H 8.020 8.020 8.262 -0.242 RESID 29 (V): N 123.272 123.272 118.634 4.638 RESID 29 (V): HA 4.040 4.040 3.391 0.649 RESID 29 (V): CA 66.400 66.400 64.896 1.504 RESID 29 (V): CB 30.500 30.500 30.858 -0.357 RESID 29 (V): H 8.280 8.280 8.262 0.018 RESID 30 (S): N 117.429 117.429 116.209 1.220 RESID 30 (S): HA 4.000 4.000 4.127 -0.127 RESID 30 (S): CA 61.070 61.070 61.571 -0.501 RESID 30 (S): CB 62.000 62.000 62.730 -0.730 RESID 30 (S): H 8.930 8.930 7.515 1.415 RESID 31 (Q): N 121.147 121.147 121.429 -0.282 RESID 31 (Q): HA 4.136 4.136 4.011 0.125 RESID 31 (Q): CA 58.210 58.210 58.625 -0.415 RESID 31 (Q): CB 27.600 27.600 28.377 -0.777 RESID 31 (Q): H 7.740 7.740 7.427 0.313 RESID 32 (F): N 117.429 117.429 120.006 -2.577 RESID 32 (F): HA 4.020 4.020 4.093 -0.073 RESID 32 (F): CA 60.600 60.600 61.393 -0.793 RESID 32 (F): CB 36.896 36.896 38.779 -1.883 RESID 32 (F): H 7.200 7.200 7.656 -0.456 RESID 33 (E): N 122.210 122.210 118.340 3.870 RESID 33 (E): HA 4.769 4.769 3.598 1.171 RESID 33 (E): CA 59.220 59.220 58.845 0.375 RESID 33 (E): CB 29.240 29.240 29.045 0.195 RESID 33 (E): H 8.160 8.160 7.817 0.343 RESID 34 (S): N 109.991 109.991 113.985 -3.994 RESID 34 (S): HA 4.309 4.309 4.268 0.041 RESID 34 (S): CA 58.240 58.240 60.897 -2.657 RESID 34 (S): CB 63.260 63.260 62.916 0.344 RESID 34 (S): H 7.890 7.890 7.755 0.135 RESID 35 (S): N 120.085 120.085 118.762 1.323 RESID 35 (S): HA 4.354 4.354 4.131 0.223 RESID 35 (S): CA 58.100 58.100 61.889 -3.789 RESID 35 (S): CB 64.398 64.398 62.900 1.498 RESID 35 (S): H 7.420 7.420 8.038 -0.618 RESID 36 (S): N 116.130 116.130 118.804 -2.674 RESID 36 (S): HA 4.350 4.350 4.091 0.259 RESID 36 (S): CA 58.600 58.600 61.941 -3.341 RESID 36 (S): CB 63.370 63.370 62.843 0.527 RESID 36 (S): H 8.100 8.100 7.604 0.496 RESID 37 (L): N 121.678 121.678 121.450 0.228 RESID 37 (L): HA 4.222 4.222 4.091 0.131 RESID 37 (L): CA 56.400 56.400 57.040 -0.640 RESID 37 (L): CB 41.200 41.200 41.833 -0.633 RESID 37 (L): H 8.290 8.290 7.414 0.876 RESID 38 (G): N 108.400 108.400 105.613 2.787 RESID 38 (G): CA 46.220 46.220 46.499 -0.279 RESID 38 (G): H 7.280 7.280 8.050 -0.770 RESID 39 (Q): N 120.920 120.920 122.753 -1.833 RESID 39 (Q): HA 4.092 4.092 3.933 0.159 RESID 39 (Q): CA 57.423 57.423 58.809 -1.386 RESID 39 (Q): CB 28.847 28.847 28.285 0.562 RESID 39 (Q): H 8.360 8.360 7.974 0.386 RESID 40 (Q): N 118.648 118.648 118.844 -0.196 RESID 40 (Q): HA 4.040 4.040 4.085 -0.045 RESID 40 (Q): CA 57.471 57.471 58.501 -1.030 RESID 40 (Q): CB 28.777 28.777 28.437 0.340 RESID 40 (Q): H 7.630 7.630 7.635 -0.005 RESID 41 (L): N 116.800 116.800 121.875 -5.075 RESID 41 (L): HA 4.222 4.222 3.980 0.242 RESID 41 (L): CA 55.400 55.400 58.099 -2.699 RESID 41 (L): CB 41.754 41.754 42.003 -0.249 RESID 41 (L): H 8.010 8.010 7.839 0.171 RESID 42 (N): N 115.840 115.840 117.400 -1.560 RESID 42 (N): HA 4.485 4.485 4.396 0.089 RESID 42 (N): CA 53.500 53.500 56.314 -2.814 RESID 42 (N): CB 37.000 37.000 38.688 -1.688 RESID 42 (N): H 7.840 7.840 7.892 -0.052 RESID 43 (L): N 118.490 118.490 119.972 -1.482 RESID 43 (L): HA 4.480 4.480 4.148 0.332 RESID 43 (L): CA 55.502 55.502 57.605 -2.103 RESID 43 (L): CB 41.200 41.200 41.399 -0.199 RESID 43 (L): H 9.670 9.670 7.925 1.745 RESID 44 (N): N 119.553 119.553 116.953 2.600 RESID 44 (N): HA 4.520 4.520 4.486 0.034 RESID 44 (N): CA 52.770 52.770 56.288 -3.518 RESID 44 (N): CB 36.200 36.200 38.551 -2.351 RESID 44 (N): H 8.950 8.950 7.940 1.010 RESID 45 (L): N 119.553 119.553 118.280 1.273 RESID 45 (L): HA 4.048 4.048 4.511 -0.463 RESID 45 (L): CA 55.569 55.569 57.772 -2.203 RESID 45 (L): CB 41.250 41.250 41.621 -0.371 RESID 45 (L): H 8.970 8.970 7.790 1.180 RESID 46 (L): N 116.900 116.900 119.395 -2.495 RESID 46 (L): HA 4.351 4.351 4.365 -0.014 RESID 46 (L): CA 54.684 54.684 57.692 -3.008 RESID 46 (L): CB 39.800 39.800 42.450 -2.650 RESID 46 (L): H 8.450 8.450 7.277 1.173 RESID 47 (E): N 122.741 122.741 119.474 3.267 RESID 47 (E): HA 4.018 4.018 3.949 0.069 RESID 47 (E): CA 58.280 58.280 60.012 -1.732 RESID 47 (E): CB 28.800 28.800 29.453 -0.653 RESID 47 (E): H 7.490 7.490 8.372 -0.882 RESID 48 (N): N 117.200 117.200 118.085 -0.885 RESID 48 (N): HA 4.300 4.300 4.586 -0.286 RESID 48 (N): CA 53.550 53.550 55.761 -2.211 RESID 48 (N): CB 38.490 38.490 38.082 0.408 RESID 48 (N): H 8.450 8.450 8.631 -0.181 RESID 49 (W): N 119.320 119.320 121.730 -2.410 RESID 49 (W): HA 4.300 4.300 4.420 -0.120 RESID 49 (W): CA 56.200 56.200 60.279 -4.079 RESID 49 (W): CB 27.800 27.800 29.402 -1.602 RESID 49 (W): H 8.050 8.050 7.662 0.388 RESID 50 (D): N 124.860 124.860 116.521 8.339 RESID 50 (D): HA 4.690 4.690 4.282 0.408 RESID 50 (D): CA 54.180 54.180 54.880 -0.700 RESID 50 (D): CB 40.318 40.318 42.130 -1.812 RESID 50 (D): H 8.470 8.470 7.785 0.685 RESID 51 (T): N 114.240 114.240 113.594 0.646 RESID 51 (T): HA 4.250 4.250 4.334 -0.084 RESID 51 (T): CA 61.800 61.800 62.350 -0.550 RESID 51 (T): CB 69.000 69.000 69.857 -0.857 RESID 51 (T): H 7.920 7.920 8.094 -0.174 RESID 52 (L): N 124.335 124.335 128.251 -3.916 RESID 52 (L): HA 4.261 4.261 4.250 0.011 RESID 52 (L): CA 54.800 54.800 56.440 -1.640 RESID 52 (L): CB 41.200 41.200 42.435 -1.235 RESID 52 (L): H 8.000 8.000 8.549 -0.549 RESID 53 (G): N 109.991 109.991 111.891 -1.900 RESID 53 (G): CA 44.700 44.700 44.739 -0.039 RESID 53 (G): H 8.450 8.450 8.161 0.289 RESID 54 (S): N 113.710 113.710 116.552 -2.842 RESID 54 (S): HA 4.480 4.480 4.591 -0.111 RESID 54 (S): CA 57.300 57.300 58.794 -1.494 RESID 54 (S): CB 63.100 63.100 63.649 -0.549 RESID 54 (S): H 8.060 8.060 8.079 -0.019 RESID 55 (T): N 116.897 116.897 119.579 -2.682 RESID 55 (T): HA 4.044 4.044 4.620 -0.576 RESID 55 (T): CA 61.700 61.700 61.135 0.565 RESID 55 (T): CB 69.800 69.800 70.623 -0.823 RESID 55 (T): H 8.210 8.210 8.299 -0.089 RESID 56 (V): N 123.300 123.300 117.049 6.251 RESID 56 (V): HA 3.793 3.793 4.575 -0.782 RESID 56 (V): CA 66.384 66.384 60.611 5.773 RESID 56 (V): CB 30.268 30.268 31.654 -1.386 RESID 56 (V): H 8.280 8.280 8.144 0.136 RESID 57 (S): N 117.429 117.429 116.900 0.529 RESID 57 (S): HA 4.136 4.136 4.219 -0.083 RESID 57 (S): CA 61.100 61.100 61.385 -0.285 RESID 57 (S): CB 62.800 62.800 63.401 -0.601 RESID 57 (S): H 7.850 7.850 8.703 -0.853 RESID 58 (Q): N 128.580 128.580 114.336 14.244 RESID 58 (Q): HA 4.260 4.260 4.304 -0.044 RESID 58 (Q): CA 56.642 56.642 57.500 -0.858 RESID 58 (Q): CB 29.023 29.023 28.837 0.187 RESID 58 (Q): H 7.990 7.990 8.236 -0.246 RESID 59 (L): N 122.210 122.210 120.098 2.112 RESID 59 (L): HA 4.310 4.310 3.888 0.422 RESID 59 (L): CA 55.300 55.300 58.705 -3.405 RESID 59 (L): CB 41.160 41.160 40.984 0.176 RESID 59 (L): H 8.050 8.050 8.363 -0.313 RESID 60 (Q): N 120.085 120.085 118.502 1.583 RESID 60 (Q): HA 4.222 4.222 4.037 0.185 RESID 60 (Q): CA 55.960 55.960 59.259 -3.299 RESID 60 (Q): CB 27.900 27.900 28.175 -0.275 RESID 60 (Q): H 8.210 8.210 8.568 -0.358 RESID 61 (E): N 120.920 120.920 118.876 2.044 RESID 61 (E): HA 4.216 4.216 3.986 0.230 RESID 61 (E): CA 56.900 56.900 59.288 -2.389 RESID 61 (E): CB 28.500 28.500 29.399 -0.899 RESID 61 (E): H 8.590 8.590 8.541 0.049 RESID 62 (R): N 118.833 118.833 117.896 0.937 RESID 62 (R): HA 4.161 4.161 4.201 -0.040 RESID 62 (R): CA 58.030 58.030 57.865 0.165 RESID 62 (R): CB 29.400 29.400 30.210 -0.810 RESID 62 (R): H 7.680 7.680 8.275 -0.595 RESID 63 (L): N 118.790 118.790 120.739 -1.949 RESID 63 (L): HA 4.100 4.100 4.077 0.023 RESID 63 (L): CA 56.360 56.360 57.557 -1.197 RESID 63 (L): CB 41.130 41.130 41.349 -0.219 RESID 63 (L): H 8.320 8.320 7.825 0.495 RESID 64 (G): N 104.679 104.679 108.111 -3.432 RESID 64 (G): CA 44.145 44.145 48.071 -3.926 RESID 64 (G): H 7.220 7.220 8.325 -1.105 RESID 65 (P): CA 62.817 62.817 64.883 -2.066 RESID 65 (P): CB 31.290 31.290 31.414 -0.124 RESID 66 (L): N 124.866 124.866 120.944 3.922 RESID 66 (L): HA 4.609 4.609 4.352 0.257 RESID 66 (L): CA 52.900 52.900 58.745 -5.845 RESID 66 (L): CB 43.200 43.200 41.182 2.018 RESID 66 (L): H 8.550 8.550 8.029 0.521 RESID 67 (T): N 112.116 112.116 113.098 -0.982 RESID 67 (T): HA 4.824 4.824 4.467 0.357 RESID 67 (T): CA 59.240 59.240 66.131 -6.891 RESID 67 (T): CB 71.550 71.550 68.840 2.710 RESID 67 (T): H 7.650 7.650 7.973 -0.323 RESID 68 (R): N 120.085 120.085 120.340 -0.255 RESID 68 (R): HA 4.230 4.230 3.971 0.259 RESID 68 (R): CA 58.600 58.600 59.221 -0.621 RESID 68 (R): CB 28.900 28.900 30.021 -1.121 RESID 68 (R): H 8.950 8.950 7.583 1.367 RESID 69 (D): N 116.366 116.366 120.095 -3.729 RESID 69 (D): HA 4.249 4.249 4.356 -0.107 RESID 69 (D): CA 56.100 56.100 58.483 -2.383 RESID 69 (D): CB 39.550 39.550 40.754 -1.204 RESID 69 (D): H 8.100 8.100 7.815 0.285 RESID 70 (F): N 119.553 119.553 118.886 0.667 RESID 70 (F): HA 4.090 4.090 3.932 0.158 RESID 70 (F): CA 60.700 60.700 59.296 1.404 RESID 70 (F): CB 38.100 38.100 37.643 0.457 RESID 70 (F): H 7.420 7.420 7.136 0.284 RESID 71 (W): N 120.085 120.085 122.326 -2.241 RESID 71 (W): HA 4.044 4.044 3.273 0.771 RESID 71 (W): CA 58.100 58.100 61.457 -3.357 RESID 71 (W): CB 28.100 28.100 28.705 -0.605 RESID 71 (W): H 6.950 6.950 7.083 -0.133 RESID 72 (D): N 121.450 121.450 117.694 3.756 RESID 72 (D): HA 4.310 4.310 3.430 0.880 RESID 72 (D): CA 55.350 55.350 56.351 -1.001 RESID 72 (D): CB 40.000 40.000 40.279 -0.279 RESID 72 (D): H 8.350 8.350 7.715 0.635 RESID 73 (N): N 117.200 117.200 118.581 -1.381 RESID 73 (N): HA 4.220 4.220 4.358 -0.138 RESID 73 (N): CA 54.500 54.500 56.450 -1.950 RESID 73 (N): CB 40.000 40.000 38.813 1.187 RESID 73 (N): H 7.700 7.700 7.683 0.017 RESID 74 (L): N 123.600 123.600 120.036 3.564 RESID 74 (L): HA 4.350 4.350 4.377 -0.027 RESID 74 (L): CA 54.700 54.700 57.694 -2.994 RESID 74 (L): CB 41.400 41.400 42.188 -0.788 RESID 74 (L): H 8.330 8.330 8.451 -0.121 RESID 75 (E): N 121.400 121.400 120.502 0.898 RESID 75 (E): HA 4.000 4.000 3.789 0.211 RESID 75 (E): CA 58.200 58.200 59.157 -0.957 RESID 75 (E): CB 28.400 28.400 28.755 -0.355 RESID 75 (E): H 8.600 8.600 8.226 0.374 RESID 76 (K): N 118.000 118.000 118.715 -0.715 RESID 76 (K): HA 4.117 4.117 4.115 0.002 RESID 76 (K): CA 58.400 58.400 58.970 -0.570 RESID 76 (K): CB 32.480 32.480 32.485 -0.005 RESID 76 (K): H 7.690 7.690 7.366 0.324 RESID 77 (E): N 115.835 115.835 119.055 -3.220 RESID 77 (E): HA 4.310 4.310 3.992 0.318 RESID 77 (E): CA 54.785 54.785 60.180 -5.395 RESID 77 (E): CB 28.355 28.355 29.456 -1.101 RESID 77 (E): H 8.290 8.290 7.787 0.503 RESID 78 (T): N 120.300 120.300 112.389 7.911 RESID 78 (T): HA 4.410 4.410 3.923 0.487 RESID 78 (T): CA 68.100 68.100 66.781 1.319 RESID 78 (T): CB 69.451 69.451 68.433 1.018 RESID 78 (T): H 7.490 7.490 8.340 -0.850 RESID 79 (D): N 120.085 120.085 121.854 -1.769 RESID 79 (D): HA 4.480 4.480 4.357 0.123 RESID 79 (D): CA 57.426 57.426 57.221 0.205 RESID 79 (D): CB 39.240 39.240 40.772 -1.532 RESID 79 (D): H 8.880 8.880 7.756 1.124 RESID 80 (W): N 123.803 123.803 121.977 1.826 RESID 80 (W): HA 4.280 4.280 4.356 -0.076 RESID 80 (W): CA 60.660 60.660 61.629 -0.969 RESID 80 (W): CB 27.000 27.000 30.424 -3.424 RESID 80 (W): H 7.760 7.760 7.954 -0.194 RESID 81 (V): N 118.790 118.790 117.360 1.430 RESID 81 (V): HA 4.280 4.280 3.868 0.412 RESID 81 (V): CA 61.200 61.200 66.305 -5.105 RESID 81 (V): CB 29.900 29.900 31.765 -1.865 RESID 81 (V): H 8.160 8.160 8.938 -0.778 RESID 82 (R): N 119.190 119.190 119.942 -0.752 RESID 82 (R): HA 4.480 4.480 3.985 0.495 RESID 82 (R): CA 58.400 58.400 59.429 -1.029 RESID 82 (R): CB 29.800 29.800 30.151 -0.351 RESID 82 (R): H 7.100 7.100 8.425 -1.325 RESID 83 (Q): N 117.960 117.960 118.400 -0.440 RESID 83 (Q): HA 4.222 4.222 3.984 0.238 RESID 83 (Q): CA 55.600 55.600 58.427 -2.827 RESID 83 (Q): CB 28.550 28.550 28.249 0.301 RESID 83 (Q): H 8.050 8.050 7.771 0.279 RESID 84 (E): N 119.022 119.022 118.575 0.447 RESID 84 (E): HA 4.100 4.100 3.907 0.193 RESID 84 (E): CA 57.300 57.300 58.508 -1.208 RESID 84 (E): CB 28.600 28.600 29.111 -0.511 RESID 84 (E): H 7.920 7.920 8.323 -0.403 RESID 85 (M): N 117.565 117.565 120.322 -2.757 RESID 85 (M): HA 4.265 4.265 3.960 0.305 RESID 85 (M): CA 55.020 55.020 59.104 -4.084 RESID 85 (M): CB 33.000 33.000 32.117 0.883 RESID 85 (M): H 8.230 8.230 7.442 0.788 RESID 86 (N): N 119.022 119.022 116.588 2.434 RESID 86 (N): HA 4.570 4.570 4.520 0.050 RESID 86 (N): CA 56.000 56.000 55.391 0.609 RESID 86 (N): CB 37.700 37.700 38.378 -0.678 RESID 86 (N): H 8.600 8.600 7.743 0.857 RESID 87 (K): N 120.273 120.273 120.496 -0.223 RESID 87 (K): HA 4.100 4.100 3.894 0.206 RESID 87 (K): CA 59.000 59.000 59.883 -0.882 RESID 87 (K): CB 30.900 30.900 32.162 -1.262 RESID 87 (K): H 7.220 7.220 7.581 -0.361 RESID 88 (D): N 121.147 121.147 118.971 2.176 RESID 88 (D): HA 4.480 4.480 4.414 0.066 RESID 88 (D): CA 56.840 56.840 57.178 -0.338 RESID 88 (D): CB 39.450 39.450 40.571 -1.121 RESID 88 (D): H 7.390 7.390 8.016 -0.626 RESID 89 (L): N 122.741 122.741 119.471 3.270 RESID 89 (L): HA 4.470 4.470 3.959 0.511 RESID 89 (L): CA 57.000 57.000 58.813 -1.813 RESID 89 (L): CB 41.000 41.000 42.206 -1.206 RESID 89 (L): H 8.910 8.910 7.513 1.397 RESID 90 (E): N 119.553 119.553 117.632 1.921 RESID 90 (E): HA 4.050 4.050 4.131 -0.081 RESID 90 (E): CA 59.100 59.100 58.487 0.613 RESID 90 (E): CB 28.556 28.556 29.609 -1.053 RESID 90 (E): H 8.260 8.260 7.843 0.417 RESID 91 (E): N 119.190 119.190 120.081 -0.891 RESID 91 (E): HA 4.136 4.136 4.149 -0.013 RESID 91 (E): CA 58.600 58.600 59.218 -0.618 RESID 91 (E): CB 28.600 28.600 29.928 -1.328 RESID 91 (E): H 7.470 7.470 8.066 -0.596 RESID 92 (V): N 122.230 122.230 115.751 6.479 RESID 92 (V): HA 3.837 3.837 3.946 -0.109 RESID 92 (V): CA 65.900 65.900 66.260 -0.360 RESID 92 (V): CB 29.200 29.200 32.045 -2.845 RESID 92 (V): H 8.420 8.420 8.262 0.158 RESID 93 (K): N 121.300 121.300 118.226 3.074 RESID 93 (K): HA 3.836 3.836 4.238 -0.402 RESID 93 (K): CA 59.900 59.900 58.649 1.251 RESID 93 (K): CB 31.277 31.277 31.976 -0.699 RESID 93 (K): H 9.000 9.000 7.655 1.345 RESID 94 (Q): N 116.900 116.900 116.993 -0.093 RESID 94 (Q): HA 4.094 4.094 4.284 -0.190 RESID 94 (Q): CA 57.731 57.731 57.615 0.116 RESID 94 (Q): CB 27.700 27.700 28.608 -0.908 RESID 94 (Q): H 7.320 7.320 7.623 -0.303 RESID 95 (K): N 119.190 119.190 118.813 0.377 RESID 95 (K): HA 4.137 4.137 4.241 -0.104 RESID 95 (K): CA 57.700 57.700 58.683 -0.983 RESID 95 (K): CB 31.800 31.800 33.269 -1.469 RESID 95 (K): H 7.590 7.590 7.604 -0.014 RESID 96 (V): N 111.000 111.000 116.797 -5.797 RESID 96 (V): HA 4.138 4.138 3.759 0.379 RESID 96 (V): CA 61.600 61.600 65.106 -3.506 RESID 96 (V): CB 31.500 31.500 31.430 0.070 RESID 96 (V): H 7.960 7.960 7.650 0.310 RESID 97 (Q): N 122.210 122.210 119.894 2.316 RESID 97 (Q): HA 4.030 4.030 3.958 0.072 RESID 97 (Q): CA 59.226 59.226 58.738 0.488 RESID 97 (Q): CB 24.578 24.578 26.913 -2.335 RESID 97 (Q): H 7.380 7.380 8.309 -0.929 RESID 98 (P): CA 65.400 65.400 63.313 2.087 RESID 98 (P): CB 30.336 30.336 32.230 -1.894 RESID 99 (Y): N 116.900 116.900 115.804 1.096 RESID 99 (Y): HA 4.480 4.480 4.151 0.329 RESID 99 (Y): CA 58.446 58.446 58.755 -0.309 RESID 99 (Y): CB 36.344 36.344 35.912 0.432 RESID 99 (Y): H 7.100 7.100 7.817 -0.717 RESID 100 (L): N 123.270 123.270 124.049 -0.779 RESID 100 (L): HA 3.964 3.964 4.645 -0.681 RESID 100 (L): CA 57.300 57.300 55.462 1.838 RESID 100 (L): CB 40.950 40.950 43.179 -2.229 RESID 100 (L): H 7.500 7.500 8.261 -0.761 RESID 101 (D): N 119.500 119.500 118.811 0.689 RESID 101 (D): HA 3.810 3.810 4.625 -0.815 RESID 101 (D): CA 58.200 58.200 54.429 3.771 RESID 101 (D): CB 39.100 39.100 40.161 -1.061 RESID 101 (D): H 8.450 8.450 8.136 0.314 RESID 102 (E): N 121.221 121.221 121.296 -0.075 RESID 102 (E): HA 4.222 4.222 4.050 0.172 RESID 102 (E): CA 59.200 59.200 58.861 0.340 RESID 102 (E): CB 31.100 31.100 28.712 2.388 RESID 102 (E): H 8.190 8.190 8.590 -0.400 RESID 103 (F): N 124.065 124.065 120.058 4.007 RESID 103 (F): HA 4.520 4.520 4.186 0.334 RESID 103 (F): CA 57.183 57.183 60.294 -3.111 RESID 103 (F): CB 38.608 38.608 37.666 0.942 RESID 103 (F): H 8.170 8.170 7.312 0.858 RESID 104 (Q): N 123.272 123.272 118.211 5.061 RESID 104 (Q): HA 4.222 4.222 3.974 0.248 RESID 104 (Q): CA 55.460 55.460 58.440 -2.980 RESID 104 (Q): CB 29.200 29.200 28.615 0.585 RESID 104 (Q): H 8.030 8.030 8.612 -0.582 RESID 105 (K): N 119.600 119.600 120.792 -1.192 RESID 105 (K): HA 4.136 4.136 4.087 0.049 RESID 105 (K): CA 57.830 57.830 58.937 -1.107 RESID 105 (K): CB 32.220 32.220 32.185 0.035 RESID 105 (K): H 7.800 7.800 8.080 -0.280 RESID 106 (K): N 117.960 117.960 121.051 -3.091 RESID 106 (K): HA 4.093 4.093 4.082 0.011 RESID 106 (K): CA 57.860 57.860 59.428 -1.568 RESID 106 (K): CB 32.080 32.080 31.881 0.199 RESID 106 (K): H 7.740 7.740 7.874 -0.134 RESID 107 (W): N 119.320 119.320 119.369 -0.049 RESID 107 (W): HA 4.310 4.310 4.335 -0.025 RESID 107 (W): CA 54.900 54.900 59.800 -4.900 RESID 107 (W): CB 28.400 28.400 29.458 -1.058 RESID 107 (W): H 8.390 8.390 7.670 0.720 RESID 108 (K): N 120.390 120.390 119.751 0.639 RESID 108 (K): HA 4.350 4.350 3.764 0.586 RESID 108 (K): CA 58.170 58.170 58.064 0.106 RESID 108 (K): CB 30.250 30.250 32.004 -1.754 RESID 108 (K): H 7.420 7.420 7.874 -0.454 RESID 109 (E): N 120.220 120.220 119.903 0.317 RESID 109 (E): HA 3.922 3.922 4.017 -0.095 RESID 109 (E): CA 58.230 58.230 59.248 -1.018 RESID 109 (E): CB 29.230 29.230 29.564 -0.334 RESID 109 (E): H 7.800 7.800 7.564 0.236 RESID 110 (D): N 121.678 121.678 119.844 1.834 RESID 110 (D): HA 4.096 4.096 4.218 -0.122 RESID 110 (D): CA 57.514 57.514 57.236 0.278 RESID 110 (D): CB 40.005 40.005 40.551 -0.546 RESID 110 (D): H 8.220 8.220 8.343 -0.123 RESID 111 (V): N 123.537 123.537 116.907 6.630 RESID 111 (V): CA 66.380 66.380 66.092 0.288 RESID 111 (V): CB 30.800 30.800 30.862 -0.062 RESID 111 (V): H 9.170 9.170 7.201 1.969 RESID 112 (E): N 120.200 120.200 120.835 -0.635 RESID 112 (E): HA 4.179 4.179 3.987 0.192 RESID 112 (E): CA 58.431 58.431 59.362 -0.931 RESID 112 (E): CB 27.878 27.878 29.333 -1.455 RESID 112 (E): H 7.540 7.540 7.518 0.022 RESID 113 (L): N 120.815 120.815 118.737 2.078 RESID 113 (L): HA 4.439 4.439 3.814 0.625 RESID 113 (L): CA 53.800 53.800 57.730 -3.930 RESID 113 (L): CB 41.060 41.060 40.767 0.293 RESID 113 (L): H 7.900 7.900 7.365 0.535 RESID 114 (Y): N 120.920 120.920 120.051 0.869 RESID 114 (Y): HA 4.520 4.520 4.004 0.516 RESID 114 (Y): CA 56.942 56.942 61.516 -4.574 RESID 114 (Y): CB 37.834 37.834 38.513 -0.679 RESID 114 (Y): H 8.370 8.370 8.175 0.195 RESID 115 (R): N 118.260 118.260 117.486 0.774 RESID 115 (R): HA 4.820 4.820 3.767 1.053 RESID 115 (R): CA 55.700 55.700 58.955 -3.255 RESID 115 (R): CB 30.600 30.600 29.250 1.351 RESID 115 (R): H 7.630 7.630 7.863 -0.233 RESID 116 (Q): N 116.670 116.670 117.324 -0.654 RESID 116 (Q): HA 4.480 4.480 4.042 0.438 RESID 116 (Q): CA 57.100 57.100 58.040 -0.940 RESID 116 (Q): CB 28.060 28.060 28.165 -0.105 RESID 116 (Q): H 7.980 7.980 7.292 0.688 RESID 117 (K): N 119.200 119.200 120.043 -0.843 RESID 117 (K): HA 4.211 4.211 3.896 0.315 RESID 117 (K): CA 56.700 56.700 58.421 -1.721 RESID 117 (K): CB 32.100 32.100 31.546 0.554 RESID 117 (K): H 7.780 7.780 7.438 0.342 RESID 118 (A): N 122.740 122.740 120.042 2.698 RESID 118 (A): HA 4.179 4.179 3.750 0.429 RESID 118 (A): CA 52.100 52.100 53.193 -1.093 RESID 118 (A): CB 18.100 18.100 18.363 -0.263 RESID 118 (A): H 8.100 8.100 7.701 0.399 RESID 119 (S): N 115.840 115.840 114.839 1.001 RESID 119 (S): HA 4.210 4.210 4.815 -0.605 RESID 119 (S): CA 55.900 55.900 54.153 1.747 RESID 119 (S): CB 62.900 62.900 63.581 -0.681 RESID 119 (S): H 7.800 7.800 7.370 0.430 RESID 120 (P): CA 63.074 63.074 62.930 0.144 RESID 120 (P): CB 31.408 31.408 32.055 -0.647 RESID 121 (Q): N 120.800 120.800 127.004 -6.204 RESID 121 (Q): HA 4.350 4.350 4.019 0.331 RESID 121 (Q): CA 55.800 55.800 58.941 -3.141 RESID 121 (Q): CB 28.300 28.300 27.599 0.701 RESID 121 (Q): H 8.450 8.450 8.586 -0.136 RESID 122 (G): N 109.991 109.991 107.136 2.855 RESID 122 (G): CA 44.500 44.500 46.271 -1.771 RESID 122 (G): H 8.380 8.380 8.844 -0.464 RESID 123 (A): N 124.866 124.866 125.758 -0.892 RESID 123 (A): HA 4.280 4.280 4.335 -0.055 RESID 123 (A): CA 52.440 52.440 54.826 -2.386 RESID 123 (A): CB 18.530 18.530 18.879 -0.349 RESID 123 (A): H 8.200 8.200 8.160 0.040 RESID 124 (E): N 120.000 120.000 117.838 2.162 RESID 124 (E): HA 4.265 4.265 4.137 0.128 RESID 124 (E): CA 56.533 56.533 58.353 -1.820 RESID 124 (E): CB 29.150 29.150 29.527 -0.377 RESID 124 (E): H 8.510 8.510 7.680 0.830 RESID 125 (L): N 122.740 122.740 122.896 -0.156 RESID 125 (L): HA 4.222 4.222 3.993 0.229 RESID 125 (L): CA 55.600 55.600 58.244 -2.644 RESID 125 (L): CB 41.500 41.500 41.774 -0.274 RESID 125 (L): H 8.110 8.110 8.554 -0.444 RESID 126 (Q): N 120.616 120.616 116.388 4.228 RESID 126 (Q): HA 4.140 4.140 3.963 0.177 RESID 126 (Q): CA 56.600 56.600 58.064 -1.464 RESID 126 (Q): CB 28.200 28.200 28.304 -0.104 RESID 126 (Q): H 8.190 8.190 7.984 0.206 RESID 127 (E): N 121.221 121.221 119.251 1.970 RESID 127 (E): HA 4.480 4.480 4.085 0.395 RESID 127 (E): CA 57.800 57.800 58.928 -1.127 RESID 127 (E): CB 28.000 28.000 29.704 -1.704 RESID 127 (E): H 8.130 8.130 7.637 0.493 RESID 128 (S): N 117.960 117.960 116.103 1.857 RESID 128 (S): HA 4.140 4.140 4.370 -0.230 RESID 128 (S): CA 57.800 57.800 61.568 -3.768 RESID 128 (S): CB 63.860 63.860 63.258 0.602 RESID 128 (S): H 8.580 8.580 8.457 0.123 RESID 129 (A): N 132.300 132.300 122.133 10.167 RESID 129 (A): CA 53.505 53.505 52.849 0.656 RESID 129 (A): CB 18.600 18.600 18.737 -0.137 RESID 129 (A): H 7.980 7.980 7.784 0.196 RESID 130 (R): N 119.553 119.553 115.380 4.173 RESID 130 (R): HA 4.274 4.274 4.539 -0.265 RESID 130 (R): CA 55.300 55.300 56.345 -1.045 RESID 130 (R): CB 31.600 31.600 30.818 0.782 RESID 130 (R): H 8.150 8.150 7.589 0.561 RESID 131 (Q): N 117.960 117.960 117.363 0.597 RESID 131 (Q): HA 4.350 4.350 4.326 0.024 RESID 131 (Q): CA 56.066 56.066 56.545 -0.479 RESID 131 (Q): CB 29.000 29.000 30.971 -1.972 RESID 131 (Q): H 7.880 7.880 7.642 0.238 RESID 132 (K): N 121.357 121.357 118.486 2.871 RESID 132 (K): HA 4.136 4.136 3.904 0.232 RESID 132 (K): CA 56.800 56.800 57.705 -0.905 RESID 132 (K): CB 31.100 31.100 31.669 -0.569 RESID 132 (K): H 7.892 7.892 8.004 -0.112 RESID 133 (L): N 120.620 120.620 117.232 3.388 RESID 133 (L): HA 4.480 4.480 4.374 0.106 RESID 133 (L): CA 53.900 53.900 54.321 -0.421 RESID 133 (L): CB 41.230 41.230 45.263 -4.033 RESID 133 (L): H 8.320 8.320 7.707 0.613 RESID 134 (Q): N 121.147 121.147 121.647 -0.500 RESID 134 (Q): HA 4.222 4.222 4.413 -0.191 RESID 134 (Q): CA 56.146 56.146 55.842 0.304 RESID 134 (Q): CB 31.813 31.813 27.794 4.019 RESID 134 (Q): H 7.870 7.870 8.427 -0.557 RESID 135 (E): N 121.678 121.678 122.423 -0.745 RESID 135 (E): HA 4.136 4.136 4.364 -0.228 RESID 135 (E): CA 55.904 55.904 55.868 0.036 RESID 135 (E): CB 28.953 28.953 30.014 -1.061 RESID 135 (E): H 7.892 7.892 8.096 -0.204 RESID 136 (L): N 121.357 121.357 120.121 1.236 RESID 136 (L): HA 4.351 4.351 4.204 0.147 RESID 136 (L): CA 54.765 54.765 56.964 -2.199 RESID 136 (L): CB 41.823 41.823 41.870 -0.047 RESID 136 (L): H 7.962 7.962 8.303 -0.341 RESID 137 (Q): N 124.866 124.866 117.664 7.202 RESID 137 (Q): HA 4.222 4.222 4.355 -0.133 RESID 137 (Q): CA 56.300 56.300 55.733 0.567 RESID 137 (Q): CB 28.000 28.000 30.209 -2.208 RESID 137 (Q): H 7.938 7.938 8.156 -0.218 RESID 138 (G): N 111.054 111.054 110.878 0.176 RESID 138 (G): CA 44.800 44.800 44.976 -0.176 RESID 138 (G): H 8.410 8.410 8.226 0.184 RESID 139 (R): N 116.366 116.366 122.884 -6.518 RESID 139 (R): HA 4.230 4.230 4.409 -0.179 RESID 139 (R): CA 56.300 56.300 56.082 0.218 RESID 139 (R): CB 28.700 28.700 30.755 -2.055 RESID 139 (R): H 8.080 8.080 8.276 -0.196 RESID 140 (L): N 126.460 126.460 124.002 2.458 RESID 140 (L): HA 4.220 4.220 4.453 -0.233 RESID 140 (L): CA 56.500 56.500 55.050 1.450 RESID 140 (L): CB 41.496 41.496 41.089 0.407 RESID 140 (L): H 7.740 7.740 8.421 -0.681 RESID 141 (S): N 119.190 119.190 113.908 5.282 RESID 141 (S): HA 4.390 4.390 4.563 -0.173 RESID 141 (S): CA 56.384 56.384 57.681 -1.297 RESID 141 (S): CB 62.996 62.996 64.711 -1.715 RESID 141 (S): H 8.430 8.430 7.742 0.688 RESID 142 (P): CA 64.840 64.840 64.897 -0.057 RESID 142 (P): CB 31.345 31.345 32.022 -0.677 RESID 143 (V): N 116.900 116.900 115.363 1.537 RESID 143 (V): HA 4.100 4.100 4.065 0.035 RESID 143 (V): CA 63.800 63.800 63.731 0.069 RESID 143 (V): CB 31.400 31.400 30.421 0.979 RESID 143 (V): H 7.780 7.780 7.847 -0.067 RESID 144 (A): N 125.700 125.700 122.060 3.640 RESID 144 (A): HA 4.390 4.390 3.829 0.561 RESID 144 (A): CA 54.200 54.200 55.085 -0.885 RESID 144 (A): CB 18.361 18.361 18.223 0.139 RESID 144 (A): H 7.970 7.970 7.680 0.290 RESID 145 (E): N 120.000 120.000 118.980 1.020 RESID 145 (E): HA 3.920 3.920 3.959 -0.039 RESID 145 (E): CA 59.400 59.400 59.880 -0.480 RESID 145 (E): CB 28.400 28.400 28.992 -0.592 RESID 145 (E): H 8.600 8.600 7.851 0.749 RESID 146 (E): N 119.022 119.022 118.808 0.214 RESID 146 (E): HA 4.050 4.050 4.117 -0.067 RESID 146 (E): CA 58.422 58.422 58.677 -0.255 RESID 146 (E): CB 28.172 28.172 28.842 -0.670 RESID 146 (E): H 8.070 8.070 8.516 -0.446 RESID 147 (F): N 117.023 117.023 119.558 -2.535 RESID 147 (F): HA 4.523 4.523 4.198 0.325 RESID 147 (F): CA 58.592 58.592 61.490 -2.898 RESID 147 (F): CB 40.344 40.344 38.405 1.939 RESID 147 (F): H 8.161 8.161 8.111 0.050 RESID 148 (R): N 120.085 120.085 119.554 0.531 RESID 148 (R): HA 4.136 4.136 3.846 0.290 RESID 148 (R): CA 57.700 57.700 59.894 -2.194 RESID 148 (R): CB 30.400 30.400 29.967 0.433 RESID 148 (R): H 8.325 8.325 8.672 -0.347 RESID 149 (D): N 118.530 118.530 119.236 -0.706 RESID 149 (D): HA 4.310 4.310 4.469 -0.159 RESID 149 (D): CA 54.600 54.600 57.303 -2.703 RESID 149 (D): CB 41.000 41.000 40.875 0.125 RESID 149 (D): H 8.270 8.270 8.439 -0.169 RESID 150 (R): N 126.460 126.460 120.221 6.239 RESID 150 (R): HA 4.180 4.180 4.287 -0.107 RESID 150 (R): CA 56.850 56.850 57.855 -1.005 RESID 150 (R): CB 30.451 30.451 29.791 0.660 RESID 150 (R): H 7.860 7.860 8.261 -0.401 RESID 152 (R): CA 55.764 55.764 59.983 -4.219 RESID 152 (R): CB 30.014 30.014 30.481 -0.467 RESID 153 (T): N 115.832 115.832 112.406 3.426 RESID 153 (T): HA 4.350 4.350 3.954 0.396 RESID 153 (T): CA 61.200 61.200 66.731 -5.531 RESID 153 (T): CB 69.400 69.400 68.482 0.918 RESID 153 (T): H 8.170 8.170 8.383 -0.213 RESID 154 (H): N 129.120 129.120 123.062 6.058 RESID 154 (H): HA 4.650 4.650 4.131 0.519 RESID 154 (H): CA 56.800 56.800 60.014 -3.214 RESID 154 (H): CB 30.400 30.400 29.745 0.655 RESID 154 (H): H 7.950 7.950 7.804 0.146 RESID 155 (V): N 120.620 120.620 117.966 2.654 RESID 155 (V): HA 4.012 4.012 3.588 0.424 RESID 155 (V): CA 62.300 62.300 65.985 -3.685 RESID 155 (V): CB 31.600 31.600 30.551 1.049 RESID 155 (V): H 7.910 7.910 7.564 0.346 RESID 156 (D): N 121.147 121.147 120.943 0.204 RESID 156 (D): HA 4.440 4.440 4.331 0.109 RESID 156 (D): CA 57.384 57.384 57.354 0.030 RESID 156 (D): CB 40.140 40.140 40.725 -0.585 RESID 156 (D): H 8.100 8.100 8.358 -0.258 RESID 157 (S): N 116.366 116.366 116.281 0.085 RESID 157 (S): HA 4.220 4.220 4.096 0.124 RESID 157 (S): CA 61.500 61.500 61.801 -0.301 RESID 157 (S): CB 62.500 62.500 63.237 -0.737 RESID 157 (S): H 8.700 8.700 7.913 0.787 RESID 158 (L): N 123.272 123.272 123.494 -0.222 RESID 158 (L): HA 4.520 4.520 4.189 0.331 RESID 158 (L): CA 57.140 57.140 58.029 -0.889 RESID 158 (L): CB 40.900 40.900 41.644 -0.744 RESID 158 (L): H 7.790 7.790 8.070 -0.280 RESID 159 (R): N 119.553 119.553 116.527 3.026 RESID 159 (R): HA 4.530 4.530 4.111 0.419 RESID 159 (R): CA 56.800 56.800 58.931 -2.131 RESID 159 (R): CB 29.000 29.000 30.189 -1.189 RESID 159 (R): H 8.650 8.650 8.057 0.593 RESID 160 (T): N 115.304 115.304 116.374 -1.070 RESID 160 (T): HA 3.880 3.880 4.153 -0.273 RESID 160 (T): CA 65.300 65.300 65.924 -0.624 RESID 160 (T): CB 68.900 68.900 68.617 0.283 RESID 160 (T): H 8.100 8.100 7.946 0.154 RESID 161 (Q): N 122.440 122.440 118.693 3.747 RESID 161 (Q): HA 4.220 4.220 4.370 -0.150 RESID 161 (Q): CA 56.900 56.900 58.981 -2.081 RESID 161 (Q): CB 26.160 26.160 29.168 -3.008 RESID 161 (Q): H 8.070 8.070 7.955 0.115 RESID 162 (L): N 115.398 115.398 120.536 -5.138 RESID 162 (L): HA 4.220 4.220 4.411 -0.191 RESID 162 (L): CA 56.500 56.500 56.435 0.065 RESID 162 (L): CB 41.000 41.000 41.012 -0.012 RESID 162 (L): H 7.980 7.980 7.781 0.199 RESID 163 (A): N 122.210 122.210 123.379 -1.169 RESID 163 (A): HA 4.260 4.260 4.073 0.187 RESID 163 (A): CA 56.560 56.560 57.169 -0.609 RESID 163 (A): CB 15.000 15.000 16.049 -1.049 RESID 163 (A): H 7.460 7.460 8.366 -0.906 RESID 164 (P): CA 62.800 62.800 65.605 -2.805 RESID 164 (P): CB 31.500 31.500 31.299 0.201 RESID 165 (H): N 120.080 120.080 116.726 3.354 RESID 165 (H): HA 4.390 4.390 4.224 0.166 RESID 165 (H): CA 56.000 56.000 60.552 -4.552 RESID 165 (H): CB 28.400 28.400 29.510 -1.110 RESID 165 (H): H 8.060 8.060 7.878 0.182 RESID 166 (S): N 116.366 116.366 115.040 1.326 RESID 166 (S): HA 4.300 4.300 4.121 0.179 RESID 166 (S): CA 61.200 61.200 62.452 -1.252 RESID 166 (S): CB 63.000 63.000 62.910 0.090 RESID 166 (S): H 8.040 8.040 8.541 -0.501 RESID 167 (E): N 121.678 121.678 121.352 0.326 RESID 167 (E): HA 3.922 3.922 4.127 -0.205 RESID 167 (E): CA 62.800 62.800 59.411 3.389 RESID 167 (E): CB 31.100 31.100 29.444 1.657 RESID 167 (E): H 7.760 7.760 7.858 -0.098 RESID 168 (Q): N 121.147 121.147 119.422 1.725 RESID 168 (Q): HA 4.320 4.320 4.113 0.207 RESID 168 (Q): CA 55.300 55.300 58.972 -3.672 RESID 168 (Q): CB 28.200 28.200 28.743 -0.543 RESID 168 (Q): H 8.450 8.450 8.497 -0.047 RESID 170 (R): CA 58.370 58.370 59.320 -0.950 RESID 170 (R): CB 28.900 28.900 29.989 -1.089 RESID 171 (E): N 117.960 117.960 119.776 -1.816 RESID 171 (E): HA 4.140 4.140 4.232 -0.092 RESID 171 (E): CA 57.300 57.300 58.763 -1.463 RESID 171 (E): CB 29.200 29.200 29.918 -0.718 RESID 171 (E): H 7.730 7.730 7.628 0.102 RESID 172 (S): N 116.366 116.366 116.402 -0.036 RESID 172 (S): HA 4.270 4.270 4.195 0.075 RESID 172 (S): CA 58.000 58.000 61.861 -3.861 RESID 172 (S): CB 63.000 63.000 63.062 -0.062 RESID 172 (S): H 8.320 8.320 8.661 -0.341 RESID 173 (L): N 124.866 124.866 122.227 2.639 RESID 173 (L): HA 4.352 4.352 4.067 0.285 RESID 173 (L): CA 54.540 54.540 57.478 -2.938 RESID 173 (L): CB 41.400 41.400 41.498 -0.098 RESID 173 (L): H 8.260 8.260 7.780 0.480 RESID 174 (A): N 126.460 126.460 120.931 5.529 RESID 174 (A): HA 4.270 4.270 3.783 0.487 RESID 174 (A): CA 55.400 55.400 54.790 0.610 RESID 174 (A): CB 17.200 17.200 18.017 -0.817 RESID 174 (A): H 8.210 8.210 7.433 0.777 RESID 175 (Q): N 117.430 117.430 118.636 -1.206 RESID 175 (Q): HA 4.060 4.060 4.024 0.036 RESID 175 (Q): CA 58.600 58.600 57.792 0.808 RESID 175 (Q): CB 27.400 27.400 28.379 -0.979 RESID 175 (Q): H 8.450 8.450 7.993 0.457 RESID 176 (R): N 119.550 119.550 120.777 -1.227 RESID 176 (R): HA 4.180 4.180 3.924 0.256 RESID 176 (R): CA 56.900 56.900 59.663 -2.763 RESID 176 (R): CB 29.300 29.300 30.120 -0.820 RESID 176 (R): H 8.070 8.070 8.274 -0.204 RESID 177 (L): N 115.840 115.840 116.336 -0.496 RESID 177 (L): HA 4.180 4.180 3.888 0.292 RESID 177 (L): CA 56.900 56.900 57.922 -1.022 RESID 177 (L): CB 40.100 40.100 40.781 -0.681 RESID 177 (L): H 8.330 8.330 7.455 0.875 RESID 178 (A): N 121.220 121.220 121.298 -0.078 RESID 178 (A): HA 3.880 3.880 3.932 -0.052 RESID 178 (A): CA 54.600 54.600 54.653 -0.053 RESID 178 (A): CB 16.900 16.900 18.024 -1.124 RESID 178 (A): H 8.570 8.570 7.483 1.087 RESID 179 (E): N 118.490 118.490 120.508 -2.018 RESID 179 (E): HA 4.180 4.180 4.024 0.156 RESID 179 (E): CA 56.600 56.600 59.217 -2.617 RESID 179 (E): CB 29.000 29.000 29.814 -0.814 RESID 179 (E): H 7.680 7.680 8.065 -0.385 RESID 180 (L): N 117.730 117.730 117.846 -0.116 RESID 180 (L): HA 4.265 4.265 4.094 0.171 RESID 180 (L): CA 55.020 55.020 57.673 -2.653 RESID 180 (L): CB 41.100 41.100 41.743 -0.643 RESID 180 (L): H 7.680 7.680 7.564 0.116 RESID 181 (K): N 117.400 117.400 119.258 -1.858 RESID 181 (K): HA 4.480 4.480 3.896 0.584 RESID 181 (K): CA 61.900 61.900 58.577 3.323 RESID 181 (K): CB 31.800 31.800 32.610 -0.810 RESID 181 (K): H 7.510 7.510 7.819 -0.309 RESID 182 (S): N 114.010 114.010 112.486 1.524 RESID 182 (S): HA 4.350 4.350 4.262 0.088 RESID 182 (S): CA 58.000 58.000 59.711 -1.711 RESID 182 (S): CB 63.300 63.300 64.049 -0.749 RESID 182 (S): H 7.920 7.920 7.895 0.025 RESID 183 (N): N 123.040 123.040 119.500 3.540 RESID 183 (N): HA 4.310 4.310 4.623 -0.313 RESID 183 (N): CA 55.115 55.115 53.091 2.024 RESID 183 (N): CB 37.838 37.838 38.222 -0.384 RESID 183 (N): H 8.250 8.250 7.894 0.356 RESID 184 (P): CA 63.180 63.180 64.486 -1.306 RESID 184 (P): CB 31.400 31.400 32.346 -0.946 RESID 185 (T): N 114.240 114.240 110.502 3.738 RESID 185 (T): HA 4.270 4.270 4.420 -0.149 RESID 185 (T): CA 61.200 61.200 61.104 0.096 RESID 185 (T): CB 69.100 69.100 70.520 -1.420 RESID 185 (T): H 8.150 8.150 7.697 0.453 RESID 186 (L): N 123.270 123.270 123.526 -0.256 RESID 186 (L): HA 4.350 4.350 4.526 -0.176 RESID 186 (L): CA 55.000 55.000 54.875 0.125 RESID 186 (L): CB 41.000 41.000 43.131 -2.131 RESID 186 (L): H 8.430 8.430 8.558 -0.128 RESID 187 (N): N 119.020 119.020 124.536 -5.516 RESID 187 (N): HA 4.530 4.530 4.717 -0.187 RESID 187 (N): CA 53.400 53.400 52.803 0.597 RESID 187 (N): CB 37.900 37.900 37.878 0.022 RESID 187 (N): H 8.370 8.370 8.787 -0.417 RESID 188 (E): N 123.270 123.270 121.759 1.511 RESID 188 (E): HA 4.000 4.000 4.148 -0.148 RESID 188 (E): CA 61.700 61.700 57.034 4.666 RESID 188 (E): CB 32.100 32.100 28.151 3.950 RESID 188 (E): H 7.870 7.870 7.929 -0.059 RESID 189 (Y): N 122.210 122.210 124.705 -2.495 RESID 189 (Y): HA 4.440 4.440 4.648 -0.208 RESID 189 (Y): CA 57.120 57.120 58.102 -0.982 RESID 189 (Y): CB 40.000 40.000 41.809 -1.809 RESID 189 (Y): H 8.590 8.590 7.989 0.601 RESID 190 (H): N 124.866 124.866 128.053 -3.187 RESID 190 (H): HA 4.780 4.780 4.646 0.134 RESID 190 (H): CA 56.000 56.000 54.370 1.630 RESID 190 (H): CB 29.400 29.400 28.029 1.371 RESID 190 (H): H 8.420 8.420 8.303 0.117 RESID 191 (S): N 117.429 117.429 118.889 -1.460 RESID 191 (S): HA 4.140 4.140 4.468 -0.328 RESID 191 (S): CA 58.140 58.140 59.930 -1.790 RESID 191 (S): CB 63.140 63.140 63.576 -0.436 RESID 191 (S): H 8.270 8.270 8.384 -0.114 RESID 192 (S): N 124.335 124.335 123.059 1.276 RESID 192 (S): HA 4.730 4.730 4.449 0.281 RESID 192 (S): CA 59.020 59.020 59.136 -0.116 RESID 192 (S): CB 63.000 63.000 63.690 -0.690 RESID 192 (S): H 8.010 8.010 8.674 -0.664 RESID 193 (A): N 125.930 125.930 124.963 0.967 RESID 193 (A): HA 4.310 4.310 4.215 0.095 RESID 193 (A): CA 52.300 52.300 52.340 -0.040 RESID 193 (A): CB 18.000 18.000 18.875 -0.875 RESID 193 (A): H 8.100 8.100 7.875 0.225 RESID 194 (K): N 126.460 126.460 120.751 5.709 RESID 194 (K): HA 4.220 4.220 4.484 -0.264 RESID 194 (K): CA 56.600 56.600 56.475 0.125 RESID 194 (K): CB 33.000 33.000 33.446 -0.446 RESID 194 (K): H 7.860 7.860 8.677 -0.817 RESID 195 (S): N 117.429 117.429 117.353 0.076 RESID 195 (S): HA 4.430 4.430 4.849 -0.419 RESID 195 (S): CA 58.499 58.499 57.475 1.024 RESID 195 (S): CB 63.129 63.129 62.183 0.946 RESID 195 (S): H 8.240 8.240 8.493 -0.253 RESID 196 (H): N 122.440 122.440 123.919 -1.479 RESID 196 (H): HA 4.222 4.222 4.364 -0.142 RESID 196 (H): CA 55.743 55.743 58.133 -2.390 RESID 196 (H): CB 28.566 28.566 30.476 -1.909 RESID 196 (H): H 8.044 8.044 8.598 -0.554 RESID 197 (L): N 117.429 117.429 120.838 -3.409 RESID 197 (L): HA 4.179 4.179 4.045 0.134 RESID 197 (L): CA 54.540 54.540 58.551 -4.011 RESID 197 (L): CB 40.040 40.040 41.623 -1.583 RESID 197 (L): H 8.044 8.044 8.385 -0.341 RESID 198 (K): N 117.430 117.430 118.492 -1.062 RESID 198 (K): HA 4.140 4.140 4.098 0.042 RESID 198 (K): CA 57.600 57.600 59.398 -1.798 RESID 198 (K): CB 32.000 32.000 31.648 0.352 RESID 198 (K): H 7.510 7.510 8.217 -0.707 RESID 199 (S): N 114.315 114.315 115.540 -1.225 RESID 199 (S): HA 4.310 4.310 4.142 0.168 RESID 199 (S): CA 62.000 62.000 60.928 1.072 RESID 199 (S): CB 63.600 63.600 62.827 0.773 RESID 199 (S): H 7.930 7.930 7.668 0.262 RESID 200 (L): N 124.335 124.335 122.559 1.776 RESID 200 (L): HA 4.260 4.260 4.158 0.102 RESID 200 (L): CA 55.200 55.200 57.360 -2.160 RESID 200 (L): CB 41.200 41.200 41.784 -0.584 RESID 200 (L): H 8.170 8.170 8.055 0.116 RESID 201 (G): N 109.990 109.990 106.523 3.467 RESID 201 (G): CA 44.700 44.700 46.859 -2.159 RESID 201 (G): H 8.290 8.290 7.882 0.408 RESID 202 (E): N 126.460 126.460 120.517 5.943 RESID 202 (E): HA 4.220 4.220 4.217 0.003 RESID 202 (E): CA 56.600 56.600 58.134 -1.534 RESID 202 (E): CB 32.800 32.800 29.897 2.903 RESID 202 (E): H 7.750 7.750 7.739 0.011 RESID 203 (K): CA 55.775 55.775 55.315 0.460 RESID 203 (K): CB 32.283 32.283 32.923 -0.640 RESID 204 (A): N 125.390 125.390 121.640 3.750 RESID 204 (A): HA 4.310 4.310 4.618 -0.308 RESID 204 (A): CA 52.000 52.000 50.790 1.210 RESID 204 (A): CB 18.400 18.400 19.841 -1.441 RESID 204 (A): H 8.180 8.180 7.166 1.014 RESID 205 (R): N 121.150 121.150 117.057 4.093 RESID 205 (R): HA 4.270 4.270 4.098 0.172 RESID 205 (R): CA 56.384 56.384 56.681 -0.297 RESID 205 (R): CB 29.193 29.193 28.675 0.518 RESID 205 (R): H 8.350 8.350 8.159 0.191 RESID 206 (P): CA 62.600 62.600 64.871 -2.271 RESID 206 (P): CB 31.400 31.400 31.798 -0.398 RESID 207 (A): N 125.400 125.400 120.283 5.117 RESID 207 (A): HA 4.308 4.308 4.199 0.109 RESID 207 (A): CA 51.700 51.700 54.075 -2.375 RESID 207 (A): CB 18.200 18.200 18.372 -0.172 RESID 207 (A): H 8.400 8.400 8.141 0.259 RESID 208 (L): N 121.680 121.680 118.011 3.669 RESID 208 (L): HA 4.480 4.480 4.343 0.137 RESID 208 (L): CA 55.100 55.100 56.332 -1.232 RESID 208 (L): CB 41.200 41.200 42.619 -1.419 RESID 208 (L): H 8.180 8.180 7.630 0.550 RESID 209 (E): N 121.147 121.147 121.035 0.112 RESID 209 (E): HA 4.180 4.180 3.956 0.224 RESID 209 (E): CA 56.477 56.477 59.751 -3.274 RESID 209 (E): CB 29.250 29.250 28.552 0.698 RESID 209 (E): H 8.380 8.380 8.313 0.067 RESID 210 (D): N 121.147 121.147 119.535 1.612 RESID 210 (D): HA 4.260 4.260 4.425 -0.165 RESID 210 (D): CA 55.000 55.000 57.383 -2.383 RESID 210 (D): CB 37.200 37.200 40.892 -3.692 RESID 210 (D): H 8.280 8.280 8.031 0.249 RESID 211 (L): N 122.210 122.210 119.107 3.103 RESID 211 (L): HA 4.220 4.220 4.238 -0.018 RESID 211 (L): CA 57.400 57.400 56.560 0.840 RESID 211 (L): CB 39.430 39.430 41.774 -2.344 RESID 211 (L): H 8.640 8.640 7.612 1.028 RESID 212 (R): N 119.550 119.550 118.466 1.084 RESID 212 (R): HA 4.220 4.220 3.896 0.324 RESID 212 (R): CA 57.400 57.400 59.167 -1.767 RESID 212 (R): CB 29.600 29.600 30.426 -0.826 RESID 212 (R): H 7.910 7.910 8.097 -0.187 RESID 213 (H): CA 56.200 56.200 58.818 -2.618 RESID 213 (H): CB 31.900 31.900 30.448 1.452 RESID 214 (S): N 116.366 116.366 117.055 -0.689 RESID 214 (S): HA 4.265 4.265 4.507 -0.242 RESID 214 (S): CA 61.100 61.100 58.230 2.870 RESID 214 (S): CB 63.100 63.100 62.590 0.510 RESID 214 (S): H 8.140 8.140 7.754 0.386 RESID 215 (L): N 130.565 130.565 126.480 4.085 RESID 215 (L): HA 4.730 4.730 4.600 0.130 RESID 215 (L): CA 54.900 54.900 54.053 0.847 RESID 215 (L): CB 42.000 42.000 43.867 -1.867 RESID 215 (L): H 7.890 7.890 7.870 0.020 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.120 -0.843 ----- RESID 4 (Q): 4.697 0.217 ----- -1.597 0.286 -0.044 RESID 5 (S): 3.648 1.300 ----- 0.045 -0.036 -0.075 RESID 6 (Q): 1.871 ----- ----- -2.511 0.255 0.104 RESID 7 (W): -0.569 -0.110 ----- 0.695 -0.476 -0.320 RESID 8 (D): 1.015 -0.021 ----- -0.389 -2.084 1.497 RESID 9 (K): -0.193 -0.077 ----- -0.284 -0.670 0.510 RESID 10 (V): 2.468 -0.348 ----- -1.247 0.129 -1.140 RESID 11 (K): 3.223 0.039 ----- -0.048 -0.777 0.952 RESID 12 (D): -1.093 -0.385 ----- 0.199 -1.116 -0.119 RESID 13 (F): -1.899 0.457 ----- -1.651 0.839 -0.020 RESID 14 (A): -1.060 0.378 ----- -0.173 -0.836 1.396 RESID 15 (N): 4.831 0.203 ----- 0.791 0.127 1.451 RESID 16 (V): -5.049 0.002 ----- -3.072 0.171 0.415 RESID 17 (Y): -5.078 0.381 ----- -1.500 1.936 -0.239 RESID 18 (V): -6.797 0.810 ----- -3.149 -0.249 0.818 RESID 19 (D): 3.247 0.156 ----- -1.213 -2.100 0.689 RESID 20 (A): -4.020 -0.058 ----- -1.223 -0.272 -0.937 RESID 21 (V): 0.014 -0.219 ----- 0.333 -1.351 -0.344 RESID 22 (K): 2.085 0.151 ----- 0.281 -0.520 -0.233 RESID 23 (D): 1.547 0.067 ----- -0.742 -1.981 0.930 RESID 24 (S): 3.270 0.420 ----- 0.736 0.267 0.105 RESID 25 (G): -2.529 ----- ----- -2.291 ----- -0.097 RESID 26 (R): 2.440 0.189 ----- -5.301 -1.795 0.461 RESID 27 (D): 2.868 -0.335 ----- 1.359 -1.022 0.241 RESID 28 (Y): -0.671 0.107 ----- -2.068 -0.298 -0.242 RESID 29 (V): 4.638 0.649 ----- 1.504 -0.357 0.018 RESID 30 (S): 1.220 -0.127 ----- -0.501 -0.730 1.415 RESID 31 (Q): -0.282 0.125 ----- -0.415 -0.777 0.313 RESID 32 (F): -2.577 -0.073 ----- -0.793 -1.883 -0.456 RESID 33 (E): 3.870 1.171 ----- 0.375 0.195 0.343 RESID 34 (S): -3.994 0.041 ----- -2.657 0.344 0.135 RESID 35 (S): 1.323 0.223 ----- -3.789 1.498 -0.618 RESID 36 (S): -2.674 0.259 ----- -3.341 0.527 0.496 RESID 37 (L): 0.228 0.131 ----- -0.640 -0.633 0.876 RESID 38 (G): 2.787 ----- ----- -0.279 ----- -0.770 RESID 39 (Q): -1.833 0.159 ----- -1.386 0.562 0.386 RESID 40 (Q): -0.196 -0.045 ----- -1.030 0.340 -0.005 RESID 41 (L): -5.075 0.242 ----- -2.699 -0.249 0.171 RESID 42 (N): -1.560 0.089 ----- -2.814 -1.688 -0.052 RESID 43 (L): -1.482 0.332 ----- -2.103 -0.199 1.745 RESID 44 (N): 2.600 0.034 ----- -3.518 -2.351 1.010 RESID 45 (L): 1.273 -0.463 ----- -2.203 -0.371 1.180 RESID 46 (L): -2.495 -0.014 ----- -3.008 -2.650 1.173 RESID 47 (E): 3.267 0.069 ----- -1.732 -0.653 -0.882 RESID 48 (N): -0.885 -0.286 ----- -2.211 0.408 -0.181 RESID 49 (W): -2.410 -0.120 ----- -4.079 -1.602 0.388 RESID 50 (D): 8.339 0.408 ----- -0.700 -1.812 0.685 RESID 51 (T): 0.646 -0.084 ----- -0.550 -0.857 -0.174 RESID 52 (L): -3.916 0.011 ----- -1.640 -1.235 -0.549 RESID 53 (G): -1.900 ----- ----- -0.039 ----- 0.289 RESID 54 (S): -2.842 -0.111 ----- -1.494 -0.549 -0.019 RESID 55 (T): -2.682 -0.576 ----- 0.565 -0.823 -0.089 RESID 56 (V): 6.251 -0.782 ----- 5.773 -1.386 0.136 RESID 57 (S): 0.529 -0.083 ----- -0.285 -0.601 -0.853 RESID 58 (Q): 14.244 -0.044 ----- -0.858 0.187 -0.246 RESID 59 (L): 2.112 0.422 ----- -3.405 0.176 -0.313 RESID 60 (Q): 1.583 0.185 ----- -3.299 -0.275 -0.358 RESID 61 (E): 2.044 0.230 ----- -2.389 -0.899 0.049 RESID 62 (R): 0.937 -0.040 ----- 0.165 -0.810 -0.595 RESID 63 (L): -1.949 0.023 ----- -1.197 -0.219 0.495 RESID 64 (G): -3.432 ----- ----- -3.926 ----- -1.105 RESID 65 (P): ----- ----- ----- -2.066 -0.124 ----- RESID 66 (L): 3.922 0.257 ----- -5.845 2.018 0.521 RESID 67 (T): -0.982 0.357 ----- -6.891 2.710 -0.323 RESID 68 (R): -0.255 0.259 ----- -0.621 -1.121 1.367 RESID 69 (D): -3.729 -0.107 ----- -2.383 -1.204 0.285 RESID 70 (F): 0.667 0.158 ----- 1.404 0.457 0.284 RESID 71 (W): -2.241 0.771 ----- -3.357 -0.605 -0.133 RESID 72 (D): 3.756 0.880 ----- -1.001 -0.279 0.635 RESID 73 (N): -1.381 -0.138 ----- -1.950 1.187 0.017 RESID 74 (L): 3.564 -0.027 ----- -2.994 -0.788 -0.121 RESID 75 (E): 0.898 0.211 ----- -0.957 -0.355 0.374 RESID 76 (K): -0.715 0.002 ----- -0.570 -0.005 0.324 RESID 77 (E): -3.220 0.318 ----- -5.395 -1.101 0.503 RESID 78 (T): 7.911 0.487 ----- 1.319 1.018 -0.850 RESID 79 (D): -1.769 0.123 ----- 0.205 -1.532 1.124 RESID 80 (W): 1.826 -0.076 ----- -0.969 -3.424 -0.194 RESID 81 (V): 1.430 0.412 ----- -5.105 -1.865 -0.778 RESID 82 (R): -0.752 0.495 ----- -1.029 -0.351 -1.325 RESID 83 (Q): -0.440 0.238 ----- -2.827 0.301 0.279 RESID 84 (E): 0.447 0.193 ----- -1.208 -0.511 -0.403 RESID 85 (M): -2.757 0.305 ----- -4.084 0.883 0.788 RESID 86 (N): 2.434 0.050 ----- 0.609 -0.678 0.857 RESID 87 (K): -0.223 0.206 ----- -0.882 -1.262 -0.361 RESID 88 (D): 2.176 0.066 ----- -0.338 -1.121 -0.626 RESID 89 (L): 3.270 0.511 ----- -1.813 -1.206 1.397 RESID 90 (E): 1.921 -0.081 ----- 0.613 -1.053 0.417 RESID 91 (E): -0.891 -0.013 ----- -0.618 -1.328 -0.596 RESID 92 (V): 6.479 -0.109 ----- -0.360 -2.845 0.158 RESID 93 (K): 3.074 -0.402 ----- 1.251 -0.699 1.345 RESID 94 (Q): -0.093 -0.190 ----- 0.116 -0.908 -0.303 RESID 95 (K): 0.377 -0.104 ----- -0.983 -1.469 -0.014 RESID 96 (V): -5.797 0.379 ----- -3.506 0.070 0.310 RESID 97 (Q): 2.316 0.072 ----- 0.488 -2.335 -0.929 RESID 98 (P): ----- ----- ----- 2.087 -1.894 ----- RESID 99 (Y): 1.096 0.329 ----- -0.309 0.432 -0.717 RESID 100 (L): -0.779 -0.681 ----- 1.838 -2.229 -0.761 RESID 101 (D): 0.689 -0.815 ----- 3.771 -1.061 0.314 RESID 102 (E): -0.075 0.172 ----- 0.340 2.388 -0.400 RESID 103 (F): 4.007 0.334 ----- -3.111 0.942 0.858 RESID 104 (Q): 5.061 0.248 ----- -2.980 0.585 -0.582 RESID 105 (K): -1.192 0.049 ----- -1.107 0.035 -0.280 RESID 106 (K): -3.091 0.011 ----- -1.568 0.199 -0.134 RESID 107 (W): -0.049 -0.025 ----- -4.900 -1.058 0.720 RESID 108 (K): 0.639 0.586 ----- 0.106 -1.754 -0.454 RESID 109 (E): 0.317 -0.095 ----- -1.018 -0.334 0.236 RESID 110 (D): 1.834 -0.122 ----- 0.278 -0.546 -0.123 RESID 111 (V): 6.630 ----- ----- 0.288 -0.062 1.969 RESID 112 (E): -0.635 0.192 ----- -0.931 -1.455 0.022 RESID 113 (L): 2.078 0.625 ----- -3.930 0.293 0.535 RESID 114 (Y): 0.869 0.516 ----- -4.574 -0.679 0.195 RESID 115 (R): 0.774 1.053 ----- -3.255 1.351 -0.233 RESID 116 (Q): -0.654 0.438 ----- -0.940 -0.105 0.688 RESID 117 (K): -0.843 0.315 ----- -1.721 0.554 0.342 RESID 118 (A): 2.698 0.429 ----- -1.093 -0.263 0.399 RESID 119 (S): 1.001 -0.605 ----- 1.747 -0.681 0.430 RESID 120 (P): ----- ----- ----- 0.144 -0.647 ----- RESID 121 (Q): -6.204 0.331 ----- -3.141 0.701 -0.136 RESID 122 (G): 2.855 ----- ----- -1.771 ----- -0.464 RESID 123 (A): -0.892 -0.055 ----- -2.386 -0.349 0.040 RESID 124 (E): 2.162 0.128 ----- -1.820 -0.377 0.830 RESID 125 (L): -0.156 0.229 ----- -2.644 -0.274 -0.444 RESID 126 (Q): 4.228 0.177 ----- -1.464 -0.104 0.206 RESID 127 (E): 1.970 0.395 ----- -1.127 -1.704 0.493 RESID 128 (S): 1.857 -0.230 ----- -3.768 0.602 0.123 RESID 129 (A): 10.167 ----- ----- 0.656 -0.137 0.196 RESID 130 (R): 4.173 -0.265 ----- -1.045 0.782 0.561 RESID 131 (Q): 0.597 0.024 ----- -0.479 -1.972 0.238 RESID 132 (K): 2.871 0.232 ----- -0.905 -0.569 -0.112 RESID 133 (L): 3.388 0.106 ----- -0.421 -4.033 0.613 RESID 134 (Q): -0.500 -0.191 ----- 0.304 4.019 -0.557 RESID 135 (E): -0.745 -0.228 ----- 0.036 -1.061 -0.204 RESID 136 (L): 1.236 0.147 ----- -2.199 -0.047 -0.341 RESID 137 (Q): 7.202 -0.133 ----- 0.567 -2.208 -0.218 RESID 138 (G): 0.176 ----- ----- -0.176 ----- 0.184 RESID 139 (R): -6.518 -0.179 ----- 0.218 -2.055 -0.196 RESID 140 (L): 2.458 -0.233 ----- 1.450 0.407 -0.681 RESID 141 (S): 5.282 -0.173 ----- -1.297 -1.715 0.688 RESID 142 (P): ----- ----- ----- -0.057 -0.677 ----- RESID 143 (V): 1.537 0.035 ----- 0.069 0.979 -0.067 RESID 144 (A): 3.640 0.561 ----- -0.885 0.139 0.290 RESID 145 (E): 1.020 -0.039 ----- -0.480 -0.592 0.749 RESID 146 (E): 0.214 -0.067 ----- -0.255 -0.670 -0.446 RESID 147 (F): -2.535 0.325 ----- -2.898 1.939 0.050 RESID 148 (R): 0.531 0.290 ----- -2.194 0.433 -0.347 RESID 149 (D): -0.706 -0.159 ----- -2.703 0.125 -0.169 RESID 150 (R): 6.239 -0.107 ----- -1.005 0.660 -0.401 RESID 152 (R): ----- ----- ----- -4.219 -0.467 ----- RESID 153 (T): 3.426 0.396 ----- -5.531 0.918 -0.213 RESID 154 (H): 6.058 0.519 ----- -3.214 0.655 0.146 RESID 155 (V): 2.654 0.424 ----- -3.685 1.049 0.346 RESID 156 (D): 0.204 0.109 ----- 0.030 -0.585 -0.258 RESID 157 (S): 0.085 0.124 ----- -0.301 -0.737 0.787 RESID 158 (L): -0.222 0.331 ----- -0.889 -0.744 -0.280 RESID 159 (R): 3.026 0.419 ----- -2.131 -1.189 0.593 RESID 160 (T): -1.070 -0.273 ----- -0.624 0.283 0.154 RESID 161 (Q): 3.747 -0.150 ----- -2.081 -3.008 0.115 RESID 162 (L): -5.138 -0.191 ----- 0.065 -0.012 0.199 RESID 163 (A): -1.169 0.187 ----- -0.609 -1.049 -0.906 RESID 164 (P): ----- ----- ----- -2.805 0.201 ----- RESID 165 (H): 3.354 0.166 ----- -4.552 -1.110 0.182 RESID 166 (S): 1.326 0.179 ----- -1.252 0.090 -0.501 RESID 167 (E): 0.326 -0.205 ----- 3.389 1.657 -0.098 RESID 168 (Q): 1.725 0.207 ----- -3.672 -0.543 -0.047 RESID 170 (R): ----- ----- ----- -0.950 -1.089 ----- RESID 171 (E): -1.816 -0.092 ----- -1.463 -0.718 0.102 RESID 172 (S): -0.036 0.075 ----- -3.861 -0.062 -0.341 RESID 173 (L): 2.639 0.285 ----- -2.938 -0.098 0.480 RESID 174 (A): 5.529 0.487 ----- 0.610 -0.817 0.777 RESID 175 (Q): -1.206 0.036 ----- 0.808 -0.979 0.457 RESID 176 (R): -1.227 0.256 ----- -2.763 -0.820 -0.204 RESID 177 (L): -0.496 0.292 ----- -1.022 -0.681 0.875 RESID 178 (A): -0.078 -0.052 ----- -0.053 -1.124 1.087 RESID 179 (E): -2.018 0.156 ----- -2.617 -0.814 -0.385 RESID 180 (L): -0.116 0.171 ----- -2.653 -0.643 0.116 RESID 181 (K): -1.858 0.584 ----- 3.323 -0.810 -0.309 RESID 182 (S): 1.524 0.088 ----- -1.711 -0.749 0.025 RESID 183 (N): 3.540 -0.313 ----- 2.024 -0.384 0.356 RESID 184 (P): ----- ----- ----- -1.306 -0.946 ----- RESID 185 (T): 3.738 -0.149 ----- 0.096 -1.420 0.453 RESID 186 (L): -0.256 -0.176 ----- 0.125 -2.131 -0.128 RESID 187 (N): -5.516 -0.187 ----- 0.597 0.022 -0.417 RESID 188 (E): 1.511 -0.148 ----- 4.666 3.950 -0.059 RESID 189 (Y): -2.495 -0.208 ----- -0.982 -1.809 0.601 RESID 190 (H): -3.187 0.134 ----- 1.630 1.371 0.117 RESID 191 (S): -1.460 -0.328 ----- -1.790 -0.436 -0.114 RESID 192 (S): 1.276 0.281 ----- -0.116 -0.690 -0.664 RESID 193 (A): 0.967 0.095 ----- -0.040 -0.875 0.225 RESID 194 (K): 5.709 -0.264 ----- 0.125 -0.446 -0.817 RESID 195 (S): 0.076 -0.419 ----- 1.024 0.946 -0.253 RESID 196 (H): -1.479 -0.142 ----- -2.390 -1.909 -0.554 RESID 197 (L): -3.409 0.134 ----- -4.011 -1.583 -0.341 RESID 198 (K): -1.062 0.042 ----- -1.798 0.352 -0.707 RESID 199 (S): -1.225 0.168 ----- 1.072 0.773 0.262 RESID 200 (L): 1.776 0.102 ----- -2.160 -0.584 0.116 RESID 201 (G): 3.467 ----- ----- -2.159 ----- 0.408 RESID 202 (E): 5.943 0.003 ----- -1.534 2.903 0.011 RESID 203 (K): ----- ----- ----- 0.460 -0.640 ----- RESID 204 (A): 3.750 -0.308 ----- 1.210 -1.441 1.014 RESID 205 (R): 4.093 0.172 ----- -0.297 0.518 0.191 RESID 206 (P): ----- ----- ----- -2.271 -0.398 ----- RESID 207 (A): 5.117 0.109 ----- -2.375 -0.172 0.259 RESID 208 (L): 3.669 0.137 ----- -1.232 -1.419 0.550 RESID 209 (E): 0.112 0.224 ----- -3.274 0.698 0.067 RESID 210 (D): 1.612 -0.165 ----- -2.383 -3.692 0.249 RESID 211 (L): 3.103 -0.018 ----- 0.840 -2.344 1.028 RESID 212 (R): 1.084 0.324 ----- -1.767 -0.826 -0.187 RESID 213 (H): ----- ----- ----- -2.618 1.452 ----- RESID 214 (S): -0.689 -0.242 ----- 2.870 0.510 0.386 RESID 215 (L): 4.085 0.130 ----- 0.847 -1.867 0.020 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 200 Average Difference: -0.810 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 204 Average Difference: -0.094 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.209 ppm Count: 212 Average Difference: 1.144 +/- 1.894 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 205 Average Difference: 0.450 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 200 Average Difference: -0.112 +/- 0.579 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 122.163 -0.485 RESID 2 (E): HA 4.488 4.488 4.522 -0.034 RESID 2 (E): CA 56.418 56.418 55.354 1.064 RESID 2 (E): CB 29.014 29.014 30.436 -1.423 RESID 2 (E): H 8.276 8.276 8.337 -0.061 RESID 3 (P): CA 62.923 62.923 62.734 0.189 RESID 3 (P): CB 31.547 31.547 32.967 -1.420 RESID 4 (Q): N 121.147 121.147 121.250 -0.103 RESID 4 (Q): HA 4.349 4.349 4.301 0.048 RESID 4 (Q): CA 55.450 55.450 57.691 -2.241 RESID 4 (Q): CB 28.854 28.854 29.542 -0.688 RESID 4 (Q): H 8.500 8.500 8.691 -0.191 RESID 5 (S): N 117.429 117.429 110.338 7.091 RESID 5 (S): HA 4.329 4.329 3.187 1.143 RESID 5 (S): CA 58.100 58.100 57.773 0.327 RESID 5 (S): CB 63.485 63.485 63.507 -0.022 RESID 5 (S): H 8.370 8.370 8.135 0.235 RESID 6 (Q): N 123.803 123.803 120.893 2.910 RESID 6 (Q): CA 56.330 56.330 59.669 -3.339 RESID 6 (Q): CB 28.800 28.800 28.822 -0.022 RESID 6 (Q): H 8.620 8.620 8.561 0.059 RESID 7 (W): N 119.022 119.022 117.813 1.209 RESID 7 (W): HA 4.394 4.394 4.395 -0.001 RESID 7 (W): CA 59.800 59.800 59.795 0.005 RESID 7 (W): CB 27.800 27.800 28.215 -0.415 RESID 7 (W): H 7.970 7.970 8.270 -0.300 RESID 8 (D): N 121.678 121.678 120.248 1.430 RESID 8 (D): HA 4.409 4.409 4.326 0.083 RESID 8 (D): CA 56.912 56.912 57.255 -0.343 RESID 8 (D): CB 38.400 38.400 39.955 -1.555 RESID 8 (D): H 8.440 8.440 7.038 1.402 RESID 9 (K): N 120.616 120.616 120.736 -0.120 RESID 9 (K): HA 4.090 4.090 4.123 -0.033 RESID 9 (K): CA 58.277 58.277 58.514 -0.237 RESID 9 (K): CB 31.550 31.550 32.151 -0.601 RESID 9 (K): H 7.830 7.830 7.193 0.637 RESID 10 (V): N 118.491 118.491 115.453 3.038 RESID 10 (V): HA 3.830 3.830 4.186 -0.356 RESID 10 (V): CA 65.630 65.630 66.777 -1.147 RESID 10 (V): CB 31.300 31.300 31.328 -0.028 RESID 10 (V): H 7.160 7.160 8.173 -1.013 RESID 11 (K): N 122.210 122.210 119.163 3.047 RESID 11 (K): HA 3.880 3.880 3.877 0.003 RESID 11 (K): CA 59.460 59.460 59.368 0.092 RESID 11 (K): CB 31.200 31.200 32.032 -0.832 RESID 11 (K): H 8.660 8.660 7.761 0.899 RESID 12 (D): N 119.553 119.553 120.380 -0.827 RESID 12 (D): HA 4.140 4.140 4.383 -0.243 RESID 12 (D): CA 57.381 57.381 57.515 -0.134 RESID 12 (D): CB 39.800 39.800 40.876 -1.076 RESID 12 (D): H 7.790 7.790 7.900 -0.110 RESID 13 (F): N 116.500 116.500 119.029 -2.529 RESID 13 (F): HA 4.690 4.690 4.327 0.363 RESID 13 (F): CA 58.662 58.662 60.310 -1.649 RESID 13 (F): CB 38.700 38.700 38.107 0.593 RESID 13 (F): H 7.680 7.680 7.749 -0.069 RESID 14 (A): N 122.209 122.209 122.565 -0.356 RESID 14 (A): HA 4.008 4.008 3.716 0.292 RESID 14 (A): CA 54.550 54.550 54.690 -0.140 RESID 14 (A): CB 17.250 17.250 17.925 -0.675 RESID 14 (A): H 8.760 8.760 7.463 1.297 RESID 15 (N): N 119.553 119.553 115.329 4.224 RESID 15 (N): HA 4.520 4.520 4.317 0.203 RESID 15 (N): CA 56.084 56.084 54.982 1.102 RESID 15 (N): CB 38.544 38.544 38.540 0.004 RESID 15 (N): H 8.930 8.930 7.479 1.451 RESID 16 (V): N 116.897 116.897 121.551 -4.654 RESID 16 (V): HA 3.590 3.590 3.601 -0.011 RESID 16 (V): CA 64.600 64.600 67.823 -3.223 RESID 16 (V): CB 31.800 31.800 31.766 0.034 RESID 16 (V): H 7.870 7.870 7.442 0.428 RESID 17 (Y): N 112.116 112.116 117.954 -5.838 RESID 17 (Y): HA 4.751 4.751 4.361 0.390 RESID 17 (Y): CA 59.040 59.040 60.867 -1.827 RESID 17 (Y): CB 39.060 39.060 37.224 1.836 RESID 17 (Y): H 8.000 8.000 8.221 -0.221 RESID 18 (V): N 114.241 114.241 120.490 -6.249 RESID 18 (V): HA 4.220 4.220 3.372 0.848 RESID 18 (V): CA 63.520 63.520 66.373 -2.853 RESID 18 (V): CB 31.128 31.128 31.344 -0.216 RESID 18 (V): H 7.600 7.600 6.834 0.766 RESID 19 (D): N 123.272 123.272 119.871 3.401 RESID 19 (D): HA 4.523 4.523 4.292 0.231 RESID 19 (D): CA 56.445 56.445 57.502 -1.056 RESID 19 (D): CB 38.700 38.700 41.081 -2.381 RESID 19 (D): H 8.890 8.890 8.060 0.830 RESID 20 (A): N 118.491 118.491 122.886 -4.395 RESID 20 (A): HA 4.230 4.230 4.372 -0.142 RESID 20 (A): CA 54.100 54.100 55.333 -1.233 RESID 20 (A): CB 18.760 18.760 19.115 -0.355 RESID 20 (A): H 6.630 6.630 7.610 -0.980 RESID 21 (V): N 116.897 116.897 116.428 0.469 RESID 21 (V): HA 3.664 3.664 3.422 0.242 RESID 21 (V): CA 66.200 66.200 65.279 0.921 RESID 21 (V): CB 30.460 30.460 30.718 -0.258 RESID 21 (V): H 7.410 7.410 7.744 -0.334 RESID 22 (K): N 121.147 121.147 120.446 0.701 RESID 22 (K): HA 4.222 4.222 4.039 0.183 RESID 22 (K): CA 59.300 59.300 59.236 0.064 RESID 22 (K): CB 31.100 31.100 32.110 -1.010 RESID 22 (K): H 8.180 8.180 8.143 0.037 RESID 23 (D): N 121.278 121.278 119.342 1.936 RESID 23 (D): HA 4.566 4.566 4.544 0.022 RESID 23 (D): CA 56.300 56.300 57.048 -0.749 RESID 23 (D): CB 38.800 38.800 40.756 -1.956 RESID 23 (D): H 8.860 8.860 7.900 0.960 RESID 24 (S): N 118.491 118.491 115.186 3.305 RESID 24 (S): HA 4.132 4.132 3.974 0.158 RESID 24 (S): CA 61.600 61.600 60.878 0.722 RESID 24 (S): CB 62.442 62.442 62.252 0.190 RESID 24 (S): H 7.950 7.950 8.185 -0.235 RESID 25 (G): N 108.377 108.377 110.707 -2.330 RESID 25 (G): CA 44.400 44.400 46.701 -2.301 RESID 25 (G): H 7.560 7.560 7.637 -0.077 RESID 26 (R): N 124.240 124.240 121.398 2.842 RESID 26 (R): HA 4.303 4.303 4.154 0.149 RESID 26 (R): CA 54.000 54.000 58.460 -4.460 RESID 26 (R): CB 28.240 28.240 29.914 -1.674 RESID 26 (R): H 8.200 8.200 7.724 0.476 RESID 27 (D): N 121.678 121.678 118.394 3.284 RESID 27 (D): HA 4.211 4.211 4.547 -0.336 RESID 27 (D): CA 58.380 58.380 56.734 1.646 RESID 27 (D): CB 40.400 40.400 41.364 -0.964 RESID 27 (D): H 7.880 7.880 7.703 0.177 RESID 28 (Y): N 121.440 121.440 121.741 -0.301 RESID 28 (Y): HA 4.480 4.480 4.451 0.029 RESID 28 (Y): CA 57.800 57.800 60.822 -3.022 RESID 28 (Y): CB 38.322 38.322 38.944 -0.622 RESID 28 (Y): H 8.020 8.020 8.107 -0.087 RESID 29 (V): N 123.272 123.272 118.943 4.329 RESID 29 (V): HA 4.040 4.040 3.603 0.437 RESID 29 (V): CA 66.400 66.400 64.661 1.739 RESID 29 (V): CB 30.500 30.500 31.059 -0.559 RESID 29 (V): H 8.280 8.280 8.329 -0.049 RESID 30 (S): N 117.429 117.429 116.297 1.132 RESID 30 (S): HA 4.000 4.000 4.036 -0.036 RESID 30 (S): CA 61.070 61.070 62.107 -1.037 RESID 30 (S): CB 62.000 62.000 62.924 -0.924 RESID 30 (S): H 8.930 8.930 7.714 1.216 RESID 31 (Q): N 121.147 121.147 121.543 -0.396 RESID 31 (Q): HA 4.136 4.136 4.058 0.078 RESID 31 (Q): CA 58.210 58.210 58.332 -0.122 RESID 31 (Q): CB 27.600 27.600 28.219 -0.619 RESID 31 (Q): H 7.740 7.740 7.457 0.283 RESID 32 (F): N 117.429 117.429 119.549 -2.120 RESID 32 (F): HA 4.020 4.020 3.931 0.089 RESID 32 (F): CA 60.600 60.600 60.881 -0.281 RESID 32 (F): CB 36.896 36.896 38.706 -1.810 RESID 32 (F): H 7.200 7.200 7.546 -0.346 RESID 33 (E): N 122.210 122.210 118.660 3.550 RESID 33 (E): HA 4.769 4.769 3.480 1.289 RESID 33 (E): CA 59.220 59.220 58.771 0.449 RESID 33 (E): CB 29.240 29.240 28.981 0.259 RESID 33 (E): H 8.160 8.160 7.735 0.425 RESID 34 (S): N 109.991 109.991 113.548 -3.557 RESID 34 (S): HA 4.309 4.309 4.210 0.099 RESID 34 (S): CA 58.240 58.240 60.425 -2.185 RESID 34 (S): CB 63.260 63.260 62.852 0.408 RESID 34 (S): H 7.890 7.890 7.682 0.208 RESID 35 (S): N 120.085 120.085 117.696 2.389 RESID 35 (S): HA 4.354 4.354 4.073 0.281 RESID 35 (S): CA 58.100 58.100 61.711 -3.611 RESID 35 (S): CB 64.398 64.398 62.750 1.648 RESID 35 (S): H 7.420 7.420 7.907 -0.487 RESID 36 (S): N 116.130 116.130 118.791 -2.661 RESID 36 (S): HA 4.350 4.350 4.114 0.236 RESID 36 (S): CA 58.600 58.600 61.922 -3.322 RESID 36 (S): CB 63.370 63.370 62.790 0.580 RESID 36 (S): H 8.100 8.100 7.519 0.581 RESID 37 (L): N 121.678 121.678 121.374 0.304 RESID 37 (L): HA 4.222 4.222 4.105 0.117 RESID 37 (L): CA 56.400 56.400 56.988 -0.588 RESID 37 (L): CB 41.200 41.200 41.802 -0.602 RESID 37 (L): H 8.290 8.290 7.403 0.887 RESID 38 (G): N 108.400 108.400 105.658 2.742 RESID 38 (G): CA 46.220 46.220 46.513 -0.293 RESID 38 (G): H 7.280 7.280 7.965 -0.685 RESID 39 (Q): N 120.920 120.920 122.617 -1.697 RESID 39 (Q): HA 4.092 4.092 4.022 0.070 RESID 39 (Q): CA 57.423 57.423 58.802 -1.379 RESID 39 (Q): CB 28.847 28.847 28.507 0.340 RESID 39 (Q): H 8.360 8.360 8.014 0.346 RESID 40 (Q): N 118.648 118.648 118.989 -0.341 RESID 40 (Q): HA 4.040 4.040 4.053 -0.013 RESID 40 (Q): CA 57.471 57.471 58.480 -1.009 RESID 40 (Q): CB 28.777 28.777 28.426 0.351 RESID 40 (Q): H 7.630 7.630 7.675 -0.045 RESID 41 (L): N 116.800 116.800 121.808 -5.008 RESID 41 (L): HA 4.222 4.222 3.960 0.262 RESID 41 (L): CA 55.400 55.400 58.088 -2.688 RESID 41 (L): CB 41.754 41.754 41.987 -0.233 RESID 41 (L): H 8.010 8.010 7.845 0.165 RESID 42 (N): N 115.840 115.840 117.620 -1.780 RESID 42 (N): HA 4.485 4.485 4.349 0.136 RESID 42 (N): CA 53.500 53.500 56.224 -2.724 RESID 42 (N): CB 37.000 37.000 38.502 -1.502 RESID 42 (N): H 7.840 7.840 7.767 0.073 RESID 43 (L): N 118.490 118.490 120.411 -1.921 RESID 43 (L): HA 4.480 4.480 3.898 0.582 RESID 43 (L): CA 55.502 55.502 57.738 -2.236 RESID 43 (L): CB 41.200 41.200 41.156 0.044 RESID 43 (L): H 9.670 9.670 7.830 1.840 RESID 44 (N): N 119.553 119.553 117.874 1.679 RESID 44 (N): HA 4.520 4.520 4.442 0.077 RESID 44 (N): CA 52.770 52.770 56.393 -3.623 RESID 44 (N): CB 36.200 36.200 38.353 -2.154 RESID 44 (N): H 8.950 8.950 7.814 1.136 RESID 45 (L): N 119.553 119.553 118.170 1.383 RESID 45 (L): HA 4.048 4.048 4.216 -0.168 RESID 45 (L): CA 55.569 55.569 57.814 -2.245 RESID 45 (L): CB 41.250 41.250 41.582 -0.332 RESID 45 (L): H 8.970 8.970 7.617 1.353 RESID 46 (L): N 116.900 116.900 118.746 -1.846 RESID 46 (L): HA 4.351 4.351 4.142 0.209 RESID 46 (L): CA 54.684 54.684 57.423 -2.740 RESID 46 (L): CB 39.800 39.800 42.089 -2.288 RESID 46 (L): H 8.450 8.450 7.136 1.314 RESID 47 (E): N 122.741 122.741 117.934 4.807 RESID 47 (E): HA 4.018 4.018 4.082 -0.064 RESID 47 (E): CA 58.280 58.280 59.033 -0.753 RESID 47 (E): CB 28.800 28.800 29.657 -0.857 RESID 47 (E): H 7.490 7.490 7.904 -0.414 RESID 48 (N): N 117.200 117.200 119.134 -1.934 RESID 48 (N): HA 4.300 4.300 4.485 -0.185 RESID 48 (N): CA 53.550 53.550 55.610 -2.060 RESID 48 (N): CB 38.490 38.490 38.346 0.144 RESID 48 (N): H 8.450 8.450 8.565 -0.115 RESID 49 (W): N 119.320 119.320 118.939 0.381 RESID 49 (W): HA 4.300 4.300 4.374 -0.074 RESID 49 (W): CA 56.200 56.200 59.650 -3.450 RESID 49 (W): CB 27.800 27.800 29.506 -1.706 RESID 49 (W): H 8.050 8.050 7.689 0.361 RESID 50 (D): N 124.860 124.860 114.326 10.534 RESID 50 (D): HA 4.690 4.690 4.540 0.150 RESID 50 (D): CA 54.180 54.180 54.821 -0.641 RESID 50 (D): CB 40.318 40.318 41.569 -1.251 RESID 50 (D): H 8.470 8.470 8.136 0.334 RESID 51 (T): N 114.240 114.240 116.226 -1.986 RESID 51 (T): HA 4.250 4.250 4.107 0.143 RESID 51 (T): CA 61.800 61.800 64.210 -2.410 RESID 51 (T): CB 69.000 69.000 69.400 -0.399 RESID 51 (T): H 7.920 7.920 8.228 -0.308 RESID 52 (L): N 124.335 124.335 120.974 3.361 RESID 52 (L): HA 4.261 4.261 4.013 0.248 RESID 52 (L): CA 54.800 54.800 55.529 -0.729 RESID 52 (L): CB 41.200 41.200 41.239 -0.038 RESID 52 (L): H 8.000 8.000 8.219 -0.219 RESID 53 (G): N 109.991 109.991 107.256 2.735 RESID 53 (G): CA 44.700 44.700 45.133 -0.433 RESID 53 (G): H 8.450 8.450 8.454 -0.004 RESID 54 (S): N 113.710 113.710 114.715 -1.005 RESID 54 (S): HA 4.480 4.480 4.307 0.173 RESID 54 (S): CA 57.300 57.300 58.913 -1.613 RESID 54 (S): CB 63.100 63.100 63.465 -0.365 RESID 54 (S): H 8.060 8.060 8.196 -0.136 RESID 55 (T): N 116.897 116.897 114.629 2.268 RESID 55 (T): HA 4.044 4.044 4.567 -0.523 RESID 55 (T): CA 61.700 61.700 61.346 0.354 RESID 55 (T): CB 69.800 69.800 70.496 -0.696 RESID 55 (T): H 8.210 8.210 8.136 0.074 RESID 56 (V): N 123.300 123.300 117.316 5.984 RESID 56 (V): HA 3.793 3.793 4.573 -0.780 RESID 56 (V): CA 66.384 66.384 60.437 5.947 RESID 56 (V): CB 30.268 30.268 31.476 -1.208 RESID 56 (V): H 8.280 8.280 8.174 0.106 RESID 57 (S): N 117.429 117.429 116.304 1.125 RESID 57 (S): HA 4.136 4.136 4.239 -0.103 RESID 57 (S): CA 61.100 61.100 61.094 0.006 RESID 57 (S): CB 62.800 62.800 63.407 -0.607 RESID 57 (S): H 7.850 7.850 8.623 -0.773 RESID 58 (Q): N 128.580 128.580 114.626 13.954 RESID 58 (Q): HA 4.260 4.260 4.252 0.008 RESID 58 (Q): CA 56.642 56.642 57.532 -0.890 RESID 58 (Q): CB 29.023 29.023 28.621 0.402 RESID 58 (Q): H 7.990 7.990 8.169 -0.179 RESID 59 (L): N 122.210 122.210 119.841 2.369 RESID 59 (L): HA 4.310 4.310 4.061 0.249 RESID 59 (L): CA 55.300 55.300 59.336 -4.036 RESID 59 (L): CB 41.160 41.160 41.051 0.109 RESID 59 (L): H 8.050 8.050 8.474 -0.424 RESID 60 (Q): N 120.085 120.085 118.427 1.658 RESID 60 (Q): HA 4.222 4.222 4.062 0.160 RESID 60 (Q): CA 55.960 55.960 59.201 -3.241 RESID 60 (Q): CB 27.900 27.900 28.281 -0.381 RESID 60 (Q): H 8.210 8.210 8.545 -0.335 RESID 61 (E): N 120.920 120.920 118.918 2.002 RESID 61 (E): HA 4.216 4.216 3.986 0.230 RESID 61 (E): CA 56.900 56.900 59.296 -2.396 RESID 61 (E): CB 28.500 28.500 29.424 -0.924 RESID 61 (E): H 8.590 8.590 8.499 0.091 RESID 62 (R): N 118.833 118.833 117.847 0.986 RESID 62 (R): HA 4.161 4.161 4.204 -0.043 RESID 62 (R): CA 58.030 58.030 58.390 -0.360 RESID 62 (R): CB 29.400 29.400 30.422 -1.022 RESID 62 (R): H 7.680 7.680 8.312 -0.632 RESID 63 (L): N 118.790 118.790 120.817 -2.027 RESID 63 (L): HA 4.100 4.100 4.090 0.010 RESID 63 (L): CA 56.360 56.360 57.549 -1.189 RESID 63 (L): CB 41.130 41.130 41.368 -0.238 RESID 63 (L): H 8.320 8.320 7.789 0.531 RESID 64 (G): N 104.679 104.679 108.071 -3.392 RESID 64 (G): CA 44.145 44.145 48.026 -3.881 RESID 64 (G): H 7.220 7.220 8.280 -1.060 RESID 65 (P): CA 62.817 62.817 64.773 -1.956 RESID 65 (P): CB 31.290 31.290 31.402 -0.112 RESID 66 (L): N 124.866 124.866 120.874 3.992 RESID 66 (L): HA 4.609 4.609 4.203 0.406 RESID 66 (L): CA 52.900 52.900 58.545 -5.645 RESID 66 (L): CB 43.200 43.200 40.961 2.239 RESID 66 (L): H 8.550 8.550 7.980 0.570 RESID 67 (T): N 112.116 112.116 113.042 -0.926 RESID 67 (T): HA 4.824 4.824 4.430 0.394 RESID 67 (T): CA 59.240 59.240 66.048 -6.808 RESID 67 (T): CB 71.550 71.550 69.013 2.537 RESID 67 (T): H 7.650 7.650 7.898 -0.248 RESID 68 (R): N 120.085 120.085 119.959 0.126 RESID 68 (R): HA 4.230 4.230 4.012 0.218 RESID 68 (R): CA 58.600 58.600 58.992 -0.392 RESID 68 (R): CB 28.900 28.900 29.976 -1.076 RESID 68 (R): H 8.950 8.950 7.547 1.403 RESID 69 (D): N 116.366 116.366 120.311 -3.945 RESID 69 (D): HA 4.249 4.249 4.347 -0.098 RESID 69 (D): CA 56.100 56.100 58.584 -2.484 RESID 69 (D): CB 39.550 39.550 40.705 -1.155 RESID 69 (D): H 8.100 8.100 7.833 0.267 RESID 70 (F): N 119.553 119.553 118.786 0.767 RESID 70 (F): HA 4.090 4.090 3.927 0.163 RESID 70 (F): CA 60.700 60.700 59.351 1.349 RESID 70 (F): CB 38.100 38.100 37.735 0.365 RESID 70 (F): H 7.420 7.420 7.256 0.164 RESID 71 (W): N 120.085 120.085 121.677 -1.592 RESID 71 (W): HA 4.044 4.044 3.316 0.728 RESID 71 (W): CA 58.100 58.100 60.664 -2.564 RESID 71 (W): CB 28.100 28.100 28.950 -0.850 RESID 71 (W): H 6.950 6.950 7.081 -0.131 RESID 72 (D): N 121.450 121.450 117.761 3.689 RESID 72 (D): HA 4.310 4.310 3.376 0.934 RESID 72 (D): CA 55.350 55.350 56.820 -1.470 RESID 72 (D): CB 40.000 40.000 40.468 -0.468 RESID 72 (D): H 8.350 8.350 7.841 0.509 RESID 73 (N): N 117.200 117.200 118.338 -1.138 RESID 73 (N): HA 4.220 4.220 4.385 -0.165 RESID 73 (N): CA 54.500 54.500 56.408 -1.908 RESID 73 (N): CB 40.000 40.000 38.893 1.107 RESID 73 (N): H 7.700 7.700 7.765 -0.065 RESID 74 (L): N 123.600 123.600 120.180 3.420 RESID 74 (L): HA 4.350 4.350 4.464 -0.114 RESID 74 (L): CA 54.700 54.700 57.719 -3.019 RESID 74 (L): CB 41.400 41.400 42.295 -0.895 RESID 74 (L): H 8.330 8.330 8.412 -0.082 RESID 75 (E): N 121.400 121.400 120.161 1.239 RESID 75 (E): HA 4.000 4.000 3.817 0.183 RESID 75 (E): CA 58.200 58.200 59.090 -0.890 RESID 75 (E): CB 28.400 28.400 28.802 -0.402 RESID 75 (E): H 8.600 8.600 8.355 0.245 RESID 76 (K): N 118.000 118.000 119.472 -1.472 RESID 76 (K): HA 4.117 4.117 4.123 -0.006 RESID 76 (K): CA 58.400 58.400 58.626 -0.225 RESID 76 (K): CB 32.480 32.480 32.046 0.434 RESID 76 (K): H 7.690 7.690 7.349 0.341 RESID 77 (E): N 115.835 115.835 119.540 -3.705 RESID 77 (E): HA 4.310 4.310 3.951 0.359 RESID 77 (E): CA 54.785 54.785 60.346 -5.561 RESID 77 (E): CB 28.355 28.355 29.350 -0.995 RESID 77 (E): H 8.290 8.290 7.763 0.527 RESID 78 (T): N 120.300 120.300 112.668 7.632 RESID 78 (T): HA 4.410 4.410 3.849 0.561 RESID 78 (T): CA 68.100 68.100 66.404 1.696 RESID 78 (T): CB 69.451 69.451 68.650 0.801 RESID 78 (T): H 7.490 7.490 8.333 -0.843 RESID 79 (D): N 120.085 120.085 121.200 -1.115 RESID 79 (D): HA 4.480 4.480 4.356 0.124 RESID 79 (D): CA 57.426 57.426 57.302 0.124 RESID 79 (D): CB 39.240 39.240 40.770 -1.530 RESID 79 (D): H 8.880 8.880 7.834 1.046 RESID 80 (W): N 123.803 123.803 121.739 2.064 RESID 80 (W): HA 4.280 4.280 4.337 -0.057 RESID 80 (W): CA 60.660 60.660 61.442 -0.782 RESID 80 (W): CB 27.000 27.000 30.442 -3.442 RESID 80 (W): H 7.760 7.760 7.698 0.062 RESID 81 (V): N 118.790 118.790 117.418 1.372 RESID 81 (V): HA 4.280 4.280 3.816 0.464 RESID 81 (V): CA 61.200 61.200 66.210 -5.010 RESID 81 (V): CB 29.900 29.900 31.702 -1.802 RESID 81 (V): H 8.160 8.160 8.962 -0.802 RESID 82 (R): N 119.190 119.190 120.053 -0.863 RESID 82 (R): HA 4.480 4.480 3.929 0.551 RESID 82 (R): CA 58.400 58.400 59.365 -0.965 RESID 82 (R): CB 29.800 29.800 30.027 -0.227 RESID 82 (R): H 7.100 7.100 8.414 -1.314 RESID 83 (Q): N 117.960 117.960 118.196 -0.236 RESID 83 (Q): HA 4.222 4.222 3.942 0.280 RESID 83 (Q): CA 55.600 55.600 58.414 -2.814 RESID 83 (Q): CB 28.550 28.550 28.183 0.367 RESID 83 (Q): H 8.050 8.050 7.695 0.355 RESID 84 (E): N 119.022 119.022 118.725 0.297 RESID 84 (E): HA 4.100 4.100 3.942 0.158 RESID 84 (E): CA 57.300 57.300 58.212 -0.912 RESID 84 (E): CB 28.600 28.600 29.005 -0.405 RESID 84 (E): H 7.920 7.920 8.240 -0.320 RESID 85 (M): N 117.565 117.565 120.543 -2.978 RESID 85 (M): HA 4.265 4.265 3.947 0.318 RESID 85 (M): CA 55.020 55.020 59.258 -4.238 RESID 85 (M): CB 33.000 33.000 32.144 0.856 RESID 85 (M): H 8.230 8.230 7.829 0.401 RESID 86 (N): N 119.022 119.022 116.333 2.689 RESID 86 (N): HA 4.570 4.570 4.431 0.139 RESID 86 (N): CA 56.000 56.000 56.273 -0.272 RESID 86 (N): CB 37.700 37.700 38.580 -0.880 RESID 86 (N): H 8.600 8.600 7.709 0.891 RESID 87 (K): N 120.273 120.273 120.360 -0.087 RESID 87 (K): HA 4.100 4.100 3.873 0.227 RESID 87 (K): CA 59.000 59.000 59.650 -0.650 RESID 87 (K): CB 30.900 30.900 32.229 -1.329 RESID 87 (K): H 7.220 7.220 7.568 -0.348 RESID 88 (D): N 121.147 121.147 118.879 2.268 RESID 88 (D): HA 4.480 4.480 4.397 0.083 RESID 88 (D): CA 56.840 56.840 57.070 -0.230 RESID 88 (D): CB 39.450 39.450 40.566 -1.116 RESID 88 (D): H 7.390 7.390 8.009 -0.619 RESID 89 (L): N 122.741 122.741 120.255 2.486 RESID 89 (L): HA 4.470 4.470 3.901 0.569 RESID 89 (L): CA 57.000 57.000 58.401 -1.401 RESID 89 (L): CB 41.000 41.000 42.147 -1.147 RESID 89 (L): H 8.910 8.910 7.398 1.512 RESID 90 (E): N 119.553 119.553 117.625 1.928 RESID 90 (E): HA 4.050 4.050 4.123 -0.073 RESID 90 (E): CA 59.100 59.100 58.557 0.543 RESID 90 (E): CB 28.556 28.556 29.718 -1.162 RESID 90 (E): H 8.260 8.260 7.743 0.517 RESID 91 (E): N 119.190 119.190 120.101 -0.911 RESID 91 (E): HA 4.136 4.136 4.148 -0.012 RESID 91 (E): CA 58.600 58.600 59.246 -0.646 RESID 91 (E): CB 28.600 28.600 29.914 -1.314 RESID 91 (E): H 7.470 7.470 8.101 -0.631 RESID 92 (V): N 122.230 122.230 115.747 6.483 RESID 92 (V): HA 3.837 3.837 3.949 -0.112 RESID 92 (V): CA 65.900 65.900 66.308 -0.408 RESID 92 (V): CB 29.200 29.200 32.075 -2.875 RESID 92 (V): H 8.420 8.420 8.250 0.170 RESID 93 (K): N 121.300 121.300 118.271 3.029 RESID 93 (K): HA 3.836 3.836 4.218 -0.382 RESID 93 (K): CA 59.900 59.900 58.681 1.219 RESID 93 (K): CB 31.277 31.277 31.925 -0.648 RESID 93 (K): H 9.000 9.000 7.578 1.422 RESID 94 (Q): N 116.900 116.900 116.009 0.891 RESID 94 (Q): HA 4.094 4.094 4.320 -0.226 RESID 94 (Q): CA 57.731 57.731 57.511 0.220 RESID 94 (Q): CB 27.700 27.700 28.672 -0.972 RESID 94 (Q): H 7.320 7.320 7.580 -0.260 RESID 95 (K): N 119.190 119.190 118.949 0.241 RESID 95 (K): HA 4.137 4.137 4.244 -0.107 RESID 95 (K): CA 57.700 57.700 58.824 -1.124 RESID 95 (K): CB 31.800 31.800 33.233 -1.433 RESID 95 (K): H 7.590 7.590 7.611 -0.021 RESID 96 (V): N 111.000 111.000 117.174 -6.174 RESID 96 (V): HA 4.138 4.138 3.472 0.666 RESID 96 (V): CA 61.600 61.600 65.769 -4.169 RESID 96 (V): CB 31.500 31.500 31.206 0.294 RESID 96 (V): H 7.960 7.960 7.737 0.223 RESID 97 (Q): N 122.210 122.210 119.610 2.600 RESID 97 (Q): HA 4.030 4.030 3.937 0.093 RESID 97 (Q): CA 59.226 59.226 58.707 0.519 RESID 97 (Q): CB 24.578 24.578 27.025 -2.447 RESID 97 (Q): H 7.380 7.380 8.336 -0.956 RESID 98 (P): CA 65.400 65.400 63.312 2.088 RESID 98 (P): CB 30.336 30.336 32.243 -1.907 RESID 99 (Y): N 116.900 116.900 116.479 0.421 RESID 99 (Y): HA 4.480 4.480 4.202 0.278 RESID 99 (Y): CA 58.446 58.446 58.505 -0.059 RESID 99 (Y): CB 36.344 36.344 35.993 0.351 RESID 99 (Y): H 7.100 7.100 8.141 -1.041 RESID 100 (L): N 123.270 123.270 124.465 -1.195 RESID 100 (L): HA 3.964 3.964 4.606 -0.642 RESID 100 (L): CA 57.300 57.300 55.173 2.127 RESID 100 (L): CB 40.950 40.950 42.612 -1.662 RESID 100 (L): H 7.500 7.500 8.180 -0.680 RESID 101 (D): N 119.500 119.500 118.359 1.141 RESID 101 (D): HA 3.810 3.810 4.617 -0.807 RESID 101 (D): CA 58.200 58.200 54.750 3.450 RESID 101 (D): CB 39.100 39.100 40.046 -0.946 RESID 101 (D): H 8.450 8.450 8.103 0.347 RESID 102 (E): N 121.221 121.221 120.839 0.382 RESID 102 (E): HA 4.222 4.222 3.981 0.241 RESID 102 (E): CA 59.200 59.200 58.736 0.464 RESID 102 (E): CB 31.100 31.100 28.979 2.121 RESID 102 (E): H 8.190 8.190 8.453 -0.263 RESID 103 (F): N 124.065 124.065 120.382 3.683 RESID 103 (F): HA 4.520 4.520 4.293 0.227 RESID 103 (F): CA 57.183 57.183 60.294 -3.111 RESID 103 (F): CB 38.608 38.608 38.041 0.567 RESID 103 (F): H 8.170 8.170 7.300 0.870 RESID 104 (Q): N 123.272 123.272 118.110 5.162 RESID 104 (Q): HA 4.222 4.222 4.041 0.181 RESID 104 (Q): CA 55.460 55.460 58.867 -3.407 RESID 104 (Q): CB 29.200 29.200 28.419 0.781 RESID 104 (Q): H 8.030 8.030 8.577 -0.547 RESID 105 (K): N 119.600 119.600 121.019 -1.419 RESID 105 (K): HA 4.136 4.136 4.097 0.039 RESID 105 (K): CA 57.830 57.830 59.077 -1.247 RESID 105 (K): CB 32.220 32.220 32.066 0.154 RESID 105 (K): H 7.800 7.800 8.101 -0.301 RESID 106 (K): N 117.960 117.960 120.906 -2.946 RESID 106 (K): HA 4.093 4.093 4.092 0.001 RESID 106 (K): CA 57.860 57.860 59.331 -1.471 RESID 106 (K): CB 32.080 32.080 31.868 0.212 RESID 106 (K): H 7.740 7.740 7.966 -0.226 RESID 107 (W): N 119.320 119.320 119.523 -0.203 RESID 107 (W): HA 4.310 4.310 4.215 0.095 RESID 107 (W): CA 54.900 54.900 61.074 -6.174 RESID 107 (W): CB 28.400 28.400 29.147 -0.747 RESID 107 (W): H 8.390 8.390 7.860 0.530 RESID 108 (K): N 120.390 120.390 118.894 1.496 RESID 108 (K): HA 4.350 4.350 3.806 0.544 RESID 108 (K): CA 58.170 58.170 58.763 -0.593 RESID 108 (K): CB 30.250 30.250 31.744 -1.494 RESID 108 (K): H 7.420 7.420 7.810 -0.390 RESID 109 (E): N 120.220 120.220 119.614 0.606 RESID 109 (E): HA 3.922 3.922 3.986 -0.064 RESID 109 (E): CA 58.230 58.230 59.781 -1.551 RESID 109 (E): CB 29.230 29.230 29.703 -0.473 RESID 109 (E): H 7.800 7.800 7.465 0.335 RESID 110 (D): N 121.678 121.678 120.208 1.470 RESID 110 (D): HA 4.096 4.096 4.166 -0.070 RESID 110 (D): CA 57.514 57.514 57.326 0.188 RESID 110 (D): CB 40.005 40.005 40.620 -0.615 RESID 110 (D): H 8.220 8.220 8.486 -0.266 RESID 111 (V): N 123.537 123.537 117.238 6.299 RESID 111 (V): CA 66.380 66.380 66.449 -0.069 RESID 111 (V): CB 30.800 30.800 30.769 0.031 RESID 111 (V): H 9.170 9.170 7.569 1.601 RESID 112 (E): N 120.200 120.200 120.393 -0.193 RESID 112 (E): HA 4.179 4.179 3.974 0.205 RESID 112 (E): CA 58.431 58.431 59.375 -0.944 RESID 112 (E): CB 27.878 27.878 29.456 -1.578 RESID 112 (E): H 7.540 7.540 7.184 0.356 RESID 113 (L): N 120.815 120.815 118.555 2.260 RESID 113 (L): HA 4.439 4.439 3.725 0.714 RESID 113 (L): CA 53.800 53.800 57.638 -3.838 RESID 113 (L): CB 41.060 41.060 40.650 0.410 RESID 113 (L): H 7.900 7.900 7.388 0.512 RESID 114 (Y): N 120.920 120.920 118.998 1.922 RESID 114 (Y): HA 4.520 4.520 4.064 0.456 RESID 114 (Y): CA 56.942 56.942 60.695 -3.753 RESID 114 (Y): CB 37.834 37.834 38.152 -0.318 RESID 114 (Y): H 8.370 8.370 8.089 0.281 RESID 115 (R): N 118.260 118.260 117.949 0.311 RESID 115 (R): HA 4.820 4.820 3.930 0.890 RESID 115 (R): CA 55.700 55.700 59.588 -3.888 RESID 115 (R): CB 30.600 30.600 29.655 0.945 RESID 115 (R): H 7.630 7.630 7.777 -0.147 RESID 116 (Q): N 116.670 116.670 117.106 -0.436 RESID 116 (Q): HA 4.480 4.480 4.089 0.391 RESID 116 (Q): CA 57.100 57.100 58.763 -1.663 RESID 116 (Q): CB 28.060 28.060 28.931 -0.871 RESID 116 (Q): H 7.980 7.980 7.361 0.619 RESID 117 (K): N 119.200 119.200 120.202 -1.002 RESID 117 (K): HA 4.211 4.211 3.854 0.357 RESID 117 (K): CA 56.700 56.700 58.495 -1.795 RESID 117 (K): CB 32.100 32.100 31.660 0.440 RESID 117 (K): H 7.780 7.780 7.461 0.319 RESID 118 (A): N 122.740 122.740 120.079 2.661 RESID 118 (A): HA 4.179 4.179 4.015 0.164 RESID 118 (A): CA 52.100 52.100 53.445 -1.345 RESID 118 (A): CB 18.100 18.100 19.147 -1.047 RESID 118 (A): H 8.100 8.100 8.118 -0.018 RESID 119 (S): N 115.840 115.840 114.572 1.268 RESID 119 (S): HA 4.210 4.210 4.877 -0.667 RESID 119 (S): CA 55.900 55.900 54.250 1.650 RESID 119 (S): CB 62.900 62.900 63.744 -0.844 RESID 119 (S): H 7.800 7.800 7.521 0.279 RESID 120 (P): CA 63.074 63.074 62.922 0.152 RESID 120 (P): CB 31.408 31.408 32.123 -0.715 RESID 121 (Q): N 120.800 120.800 126.924 -6.124 RESID 121 (Q): HA 4.350 4.350 4.059 0.291 RESID 121 (Q): CA 55.800 55.800 58.942 -3.142 RESID 121 (Q): CB 28.300 28.300 27.691 0.609 RESID 121 (Q): H 8.450 8.450 8.489 -0.039 RESID 122 (G): N 109.991 109.991 107.174 2.817 RESID 122 (G): CA 44.500 44.500 46.423 -1.923 RESID 122 (G): H 8.380 8.380 8.869 -0.489 RESID 123 (A): N 124.866 124.866 124.840 0.026 RESID 123 (A): HA 4.280 4.280 4.124 0.156 RESID 123 (A): CA 52.440 52.440 55.125 -2.685 RESID 123 (A): CB 18.530 18.530 18.683 -0.152 RESID 123 (A): H 8.200 8.200 7.991 0.209 RESID 124 (E): N 120.000 120.000 117.822 2.178 RESID 124 (E): HA 4.265 4.265 4.126 0.139 RESID 124 (E): CA 56.533 56.533 58.311 -1.778 RESID 124 (E): CB 29.150 29.150 29.201 -0.051 RESID 124 (E): H 8.510 8.510 7.903 0.607 RESID 125 (L): N 122.740 122.740 122.974 -0.234 RESID 125 (L): HA 4.222 4.222 4.004 0.218 RESID 125 (L): CA 55.600 55.600 58.261 -2.661 RESID 125 (L): CB 41.500 41.500 41.797 -0.297 RESID 125 (L): H 8.110 8.110 8.521 -0.411 RESID 126 (Q): N 120.616 120.616 116.354 4.262 RESID 126 (Q): HA 4.140 4.140 4.038 0.102 RESID 126 (Q): CA 56.600 56.600 58.481 -1.881 RESID 126 (Q): CB 28.200 28.200 28.257 -0.057 RESID 126 (Q): H 8.190 8.190 8.146 0.044 RESID 127 (E): N 121.221 121.221 120.999 0.222 RESID 127 (E): HA 4.480 4.480 4.079 0.401 RESID 127 (E): CA 57.800 57.800 59.229 -1.429 RESID 127 (E): CB 28.000 28.000 29.084 -1.084 RESID 127 (E): H 8.130 8.130 7.854 0.276 RESID 128 (S): N 117.960 117.960 115.264 2.696 RESID 128 (S): HA 4.140 4.140 4.562 -0.422 RESID 128 (S): CA 57.800 57.800 61.144 -3.344 RESID 128 (S): CB 63.860 63.860 63.303 0.557 RESID 128 (S): H 8.580 8.580 8.388 0.192 RESID 129 (A): N 132.300 132.300 122.096 10.204 RESID 129 (A): CA 53.505 53.505 54.157 -0.652 RESID 129 (A): CB 18.600 18.600 19.185 -0.585 RESID 129 (A): H 7.980 7.980 7.899 0.081 RESID 130 (R): N 119.553 119.553 116.508 3.045 RESID 130 (R): HA 4.274 4.274 4.438 -0.164 RESID 130 (R): CA 55.300 55.300 55.705 -0.405 RESID 130 (R): CB 31.600 31.600 32.075 -0.475 RESID 130 (R): H 8.150 8.150 7.397 0.753 RESID 131 (Q): N 117.960 117.960 117.610 0.350 RESID 131 (Q): HA 4.350 4.350 3.987 0.363 RESID 131 (Q): CA 56.066 56.066 56.897 -0.831 RESID 131 (Q): CB 29.000 29.000 27.282 1.718 RESID 131 (Q): H 7.880 7.880 8.453 -0.573 RESID 132 (K): N 121.357 121.357 119.037 2.320 RESID 132 (K): HA 4.136 4.136 4.338 -0.202 RESID 132 (K): CA 56.800 56.800 56.252 0.548 RESID 132 (K): CB 31.100 31.100 32.540 -1.440 RESID 132 (K): H 7.892 7.892 8.551 -0.659 RESID 133 (L): N 120.620 120.620 118.138 2.482 RESID 133 (L): HA 4.480 4.480 4.514 -0.034 RESID 133 (L): CA 53.900 53.900 54.421 -0.521 RESID 133 (L): CB 41.230 41.230 40.891 0.339 RESID 133 (L): H 8.320 8.320 8.163 0.157 RESID 134 (Q): N 121.147 121.147 118.493 2.654 RESID 134 (Q): HA 4.222 4.222 4.286 -0.064 RESID 134 (Q): CA 56.146 56.146 56.992 -0.846 RESID 134 (Q): CB 31.813 31.813 29.440 2.373 RESID 134 (Q): H 7.870 7.870 8.345 -0.475 RESID 135 (E): N 121.678 121.678 119.659 2.019 RESID 135 (E): HA 4.136 4.136 4.471 -0.335 RESID 135 (E): CA 55.904 55.904 55.881 0.023 RESID 135 (E): CB 28.953 28.953 30.477 -1.524 RESID 135 (E): H 7.892 7.892 7.968 -0.076 RESID 136 (L): N 121.357 121.357 119.233 2.124 RESID 136 (L): HA 4.351 4.351 4.294 0.057 RESID 136 (L): CA 54.765 54.765 56.177 -1.412 RESID 136 (L): CB 41.823 41.823 42.226 -0.403 RESID 136 (L): H 7.962 7.962 8.056 -0.094 RESID 137 (Q): N 124.866 124.866 118.892 5.974 RESID 137 (Q): HA 4.222 4.222 4.495 -0.273 RESID 137 (Q): CA 56.300 56.300 55.027 1.273 RESID 137 (Q): CB 28.000 28.000 30.722 -2.722 RESID 137 (Q): H 7.938 7.938 7.650 0.288 RESID 138 (G): N 111.054 111.054 110.309 0.745 RESID 138 (G): CA 44.800 44.800 44.998 -0.198 RESID 138 (G): H 8.410 8.410 8.635 -0.225 RESID 139 (R): N 116.366 116.366 120.242 -3.876 RESID 139 (R): HA 4.230 4.230 4.462 -0.232 RESID 139 (R): CA 56.300 56.300 55.812 0.488 RESID 139 (R): CB 28.700 28.700 30.804 -2.104 RESID 139 (R): H 8.080 8.080 8.534 -0.454 RESID 140 (L): N 126.460 126.460 118.665 7.795 RESID 140 (L): HA 4.220 4.220 3.926 0.294 RESID 140 (L): CA 56.500 56.500 57.350 -0.850 RESID 140 (L): CB 41.496 41.496 41.056 0.440 RESID 140 (L): H 7.740 7.740 8.251 -0.511 RESID 141 (S): N 119.190 119.190 115.710 3.480 RESID 141 (S): HA 4.390 4.390 4.431 -0.041 RESID 141 (S): CA 56.384 56.384 58.691 -2.308 RESID 141 (S): CB 62.996 62.996 63.466 -0.470 RESID 141 (S): H 8.430 8.430 7.985 0.445 RESID 142 (P): CA 64.840 64.840 65.076 -0.236 RESID 142 (P): CB 31.345 31.345 31.463 -0.118 RESID 143 (V): N 116.900 116.900 117.546 -0.646 RESID 143 (V): HA 4.100 4.100 3.805 0.295 RESID 143 (V): CA 63.800 63.800 64.388 -0.588 RESID 143 (V): CB 31.400 31.400 30.228 1.172 RESID 143 (V): H 7.780 7.780 8.012 -0.232 RESID 144 (A): N 125.700 125.700 121.958 3.742 RESID 144 (A): HA 4.390 4.390 4.333 0.057 RESID 144 (A): CA 54.200 54.200 55.215 -1.015 RESID 144 (A): CB 18.361 18.361 18.248 0.113 RESID 144 (A): H 7.970 7.970 7.740 0.230 RESID 145 (E): N 120.000 120.000 118.548 1.452 RESID 145 (E): HA 3.920 3.920 3.973 -0.053 RESID 145 (E): CA 59.400 59.400 59.574 -0.174 RESID 145 (E): CB 28.400 28.400 28.810 -0.410 RESID 145 (E): H 8.600 8.600 7.832 0.768 RESID 146 (E): N 119.022 119.022 118.481 0.541 RESID 146 (E): HA 4.050 4.050 4.086 -0.036 RESID 146 (E): CA 58.422 58.422 58.234 0.188 RESID 146 (E): CB 28.172 28.172 28.383 -0.211 RESID 146 (E): H 8.070 8.070 7.765 0.305 RESID 147 (F): N 117.023 117.023 119.374 -2.351 RESID 147 (F): HA 4.523 4.523 4.417 0.106 RESID 147 (F): CA 58.592 58.592 60.782 -2.190 RESID 147 (F): CB 40.344 40.344 38.560 1.784 RESID 147 (F): H 8.161 8.161 7.612 0.549 RESID 148 (R): N 120.085 120.085 119.037 1.048 RESID 148 (R): HA 4.136 4.136 4.168 -0.032 RESID 148 (R): CA 57.700 57.700 59.183 -1.483 RESID 148 (R): CB 30.400 30.400 29.893 0.507 RESID 148 (R): H 8.325 8.325 8.589 -0.264 RESID 149 (D): N 118.530 118.530 120.951 -2.421 RESID 149 (D): HA 4.310 4.310 4.424 -0.114 RESID 149 (D): CA 54.600 54.600 57.602 -3.002 RESID 149 (D): CB 41.000 41.000 41.509 -0.509 RESID 149 (D): H 8.270 8.270 8.585 -0.315 RESID 150 (R): N 126.460 126.460 119.234 7.226 RESID 150 (R): HA 4.180 4.180 4.131 0.049 RESID 150 (R): CA 56.850 56.850 58.333 -1.483 RESID 150 (R): CB 30.451 30.451 29.375 1.075 RESID 150 (R): H 7.860 7.860 8.060 -0.200 RESID 152 (R): CA 55.764 55.764 59.656 -3.892 RESID 152 (R): CB 30.014 30.014 30.167 -0.153 RESID 153 (T): N 115.832 115.832 116.197 -0.365 RESID 153 (T): HA 4.350 4.350 3.952 0.398 RESID 153 (T): CA 61.200 61.200 67.022 -5.822 RESID 153 (T): CB 69.400 69.400 68.592 0.808 RESID 153 (T): H 8.170 8.170 8.557 -0.387 RESID 154 (H): N 129.120 129.120 121.720 7.400 RESID 154 (H): HA 4.650 4.650 4.288 0.362 RESID 154 (H): CA 56.800 56.800 58.787 -1.987 RESID 154 (H): CB 30.400 30.400 29.591 0.809 RESID 154 (H): H 7.950 7.950 7.994 -0.044 RESID 155 (V): N 120.620 120.620 118.829 1.791 RESID 155 (V): HA 4.012 4.012 3.308 0.704 RESID 155 (V): CA 62.300 62.300 66.101 -3.801 RESID 155 (V): CB 31.600 31.600 30.703 0.897 RESID 155 (V): H 7.910 7.910 7.437 0.473 RESID 156 (D): N 121.147 121.147 120.510 0.637 RESID 156 (D): HA 4.440 4.440 4.322 0.118 RESID 156 (D): CA 57.384 57.384 57.689 -0.305 RESID 156 (D): CB 40.140 40.140 40.861 -0.721 RESID 156 (D): H 8.100 8.100 8.551 -0.451 RESID 157 (S): N 116.366 116.366 116.309 0.057 RESID 157 (S): HA 4.220 4.220 4.164 0.056 RESID 157 (S): CA 61.500 61.500 61.738 -0.238 RESID 157 (S): CB 62.500 62.500 63.293 -0.793 RESID 157 (S): H 8.700 8.700 7.565 1.135 RESID 158 (L): N 123.272 123.272 122.342 0.930 RESID 158 (L): HA 4.520 4.520 4.036 0.484 RESID 158 (L): CA 57.140 57.140 58.492 -1.352 RESID 158 (L): CB 40.900 40.900 41.857 -0.957 RESID 158 (L): H 7.790 7.790 8.315 -0.525 RESID 159 (R): N 119.553 119.553 116.312 3.241 RESID 159 (R): HA 4.530 4.530 4.103 0.427 RESID 159 (R): CA 56.800 56.800 59.196 -2.396 RESID 159 (R): CB 29.000 29.000 30.166 -1.166 RESID 159 (R): H 8.650 8.650 7.876 0.774 RESID 160 (T): N 115.304 115.304 114.983 0.321 RESID 160 (T): HA 3.880 3.880 4.104 -0.224 RESID 160 (T): CA 65.300 65.300 65.802 -0.502 RESID 160 (T): CB 68.900 68.900 68.327 0.573 RESID 160 (T): H 8.100 8.100 7.430 0.670 RESID 161 (Q): N 122.440 122.440 117.714 4.726 RESID 161 (Q): HA 4.220 4.220 4.448 -0.228 RESID 161 (Q): CA 56.900 56.900 57.378 -0.478 RESID 161 (Q): CB 26.160 26.160 28.907 -2.747 RESID 161 (Q): H 8.070 8.070 7.880 0.190 RESID 162 (L): N 115.398 115.398 120.744 -5.346 RESID 162 (L): HA 4.220 4.220 4.377 -0.157 RESID 162 (L): CA 56.500 56.500 55.979 0.521 RESID 162 (L): CB 41.000 41.000 40.471 0.529 RESID 162 (L): H 7.980 7.980 7.763 0.217 RESID 163 (A): N 122.210 122.210 123.020 -0.810 RESID 163 (A): HA 4.260 4.260 4.099 0.161 RESID 163 (A): CA 56.560 56.560 57.127 -0.567 RESID 163 (A): CB 15.000 15.000 16.215 -1.215 RESID 163 (A): H 7.460 7.460 8.298 -0.838 RESID 164 (P): CA 62.800 62.800 65.808 -3.008 RESID 164 (P): CB 31.500 31.500 31.264 0.236 RESID 165 (H): N 120.080 120.080 116.997 3.083 RESID 165 (H): HA 4.390 4.390 4.234 0.156 RESID 165 (H): CA 56.000 56.000 60.636 -4.636 RESID 165 (H): CB 28.400 28.400 29.596 -1.196 RESID 165 (H): H 8.060 8.060 7.884 0.176 RESID 166 (S): N 116.366 116.366 114.568 1.798 RESID 166 (S): HA 4.300 4.300 3.992 0.308 RESID 166 (S): CA 61.200 61.200 62.210 -1.010 RESID 166 (S): CB 63.000 63.000 62.968 0.032 RESID 166 (S): H 8.040 8.040 8.461 -0.421 RESID 167 (E): N 121.678 121.678 121.173 0.505 RESID 167 (E): HA 3.922 3.922 4.143 -0.221 RESID 167 (E): CA 62.800 62.800 59.291 3.510 RESID 167 (E): CB 31.100 31.100 29.512 1.588 RESID 167 (E): H 7.760 7.760 7.648 0.112 RESID 168 (Q): N 121.147 121.147 119.430 1.717 RESID 168 (Q): HA 4.320 4.320 4.222 0.098 RESID 168 (Q): CA 55.300 55.300 58.155 -2.855 RESID 168 (Q): CB 28.200 28.200 28.685 -0.485 RESID 168 (Q): H 8.450 8.450 8.348 0.102 RESID 170 (R): CA 58.370 58.370 59.245 -0.875 RESID 170 (R): CB 28.900 28.900 30.222 -1.322 RESID 171 (E): N 117.960 117.960 119.896 -1.936 RESID 171 (E): HA 4.140 4.140 4.210 -0.070 RESID 171 (E): CA 57.300 57.300 59.152 -1.852 RESID 171 (E): CB 29.200 29.200 29.688 -0.488 RESID 171 (E): H 7.730 7.730 7.924 -0.194 RESID 172 (S): N 116.366 116.366 117.248 -0.882 RESID 172 (S): HA 4.270 4.270 4.195 0.075 RESID 172 (S): CA 58.000 58.000 62.304 -4.304 RESID 172 (S): CB 63.000 63.000 63.005 -0.005 RESID 172 (S): H 8.320 8.320 8.784 -0.464 RESID 173 (L): N 124.866 124.866 120.969 3.897 RESID 173 (L): HA 4.352 4.352 4.099 0.253 RESID 173 (L): CA 54.540 54.540 57.760 -3.220 RESID 173 (L): CB 41.400 41.400 41.575 -0.175 RESID 173 (L): H 8.260 8.260 7.683 0.577 RESID 174 (A): N 126.460 126.460 121.306 5.154 RESID 174 (A): HA 4.270 4.270 3.872 0.398 RESID 174 (A): CA 55.400 55.400 54.801 0.599 RESID 174 (A): CB 17.200 17.200 18.089 -0.889 RESID 174 (A): H 8.210 8.210 7.473 0.737 RESID 175 (Q): N 117.430 117.430 118.391 -0.961 RESID 175 (Q): HA 4.060 4.060 4.013 0.047 RESID 175 (Q): CA 58.600 58.600 58.271 0.329 RESID 175 (Q): CB 27.400 27.400 28.634 -1.234 RESID 175 (Q): H 8.450 8.450 8.166 0.284 RESID 176 (R): N 119.550 119.550 120.524 -0.974 RESID 176 (R): HA 4.180 4.180 3.934 0.246 RESID 176 (R): CA 56.900 56.900 59.746 -2.846 RESID 176 (R): CB 29.300 29.300 30.126 -0.826 RESID 176 (R): H 8.070 8.070 8.350 -0.280 RESID 177 (L): N 115.840 115.840 116.460 -0.620 RESID 177 (L): HA 4.180 4.180 3.900 0.280 RESID 177 (L): CA 56.900 56.900 57.936 -1.036 RESID 177 (L): CB 40.100 40.100 40.944 -0.844 RESID 177 (L): H 8.330 8.330 7.480 0.850 RESID 178 (A): N 121.220 121.220 120.659 0.561 RESID 178 (A): HA 3.880 3.880 3.964 -0.084 RESID 178 (A): CA 54.600 54.600 54.728 -0.128 RESID 178 (A): CB 16.900 16.900 18.047 -1.147 RESID 178 (A): H 8.570 8.570 7.659 0.911 RESID 179 (E): N 118.490 118.490 120.074 -1.584 RESID 179 (E): HA 4.180 4.180 4.090 0.090 RESID 179 (E): CA 56.600 56.600 59.060 -2.460 RESID 179 (E): CB 29.000 29.000 29.648 -0.647 RESID 179 (E): H 7.680 7.680 7.810 -0.130 RESID 180 (L): N 117.730 117.730 118.415 -0.685 RESID 180 (L): HA 4.265 4.265 4.075 0.190 RESID 180 (L): CA 55.020 55.020 57.586 -2.566 RESID 180 (L): CB 41.100 41.100 41.706 -0.606 RESID 180 (L): H 7.680 7.680 7.633 0.047 RESID 181 (K): N 117.400 117.400 119.427 -2.027 RESID 181 (K): HA 4.480 4.480 3.931 0.549 RESID 181 (K): CA 61.900 61.900 58.584 3.316 RESID 181 (K): CB 31.800 31.800 32.674 -0.874 RESID 181 (K): H 7.510 7.510 7.934 -0.424 RESID 182 (S): N 114.010 114.010 112.662 1.348 RESID 182 (S): HA 4.350 4.350 4.292 0.058 RESID 182 (S): CA 58.000 58.000 59.816 -1.816 RESID 182 (S): CB 63.300 63.300 64.073 -0.773 RESID 182 (S): H 7.920 7.920 7.728 0.192 RESID 183 (N): N 123.040 123.040 119.600 3.440 RESID 183 (N): HA 4.310 4.310 4.620 -0.310 RESID 183 (N): CA 55.115 55.115 53.191 1.924 RESID 183 (N): CB 37.838 37.838 38.142 -0.303 RESID 183 (N): H 8.250 8.250 7.888 0.362 RESID 184 (P): CA 63.180 63.180 64.453 -1.273 RESID 184 (P): CB 31.400 31.400 32.337 -0.936 RESID 185 (T): N 114.240 114.240 110.374 3.866 RESID 185 (T): HA 4.270 4.270 4.523 -0.253 RESID 185 (T): CA 61.200 61.200 60.833 0.367 RESID 185 (T): CB 69.100 69.100 71.150 -2.050 RESID 185 (T): H 8.150 8.150 7.616 0.534 RESID 186 (L): N 123.270 123.270 116.493 6.777 RESID 186 (L): HA 4.350 4.350 4.752 -0.402 RESID 186 (L): CA 55.000 55.000 54.230 0.770 RESID 186 (L): CB 41.000 41.000 43.546 -2.546 RESID 186 (L): H 8.430 8.430 7.989 0.441 RESID 187 (N): N 119.020 119.020 117.748 1.272 RESID 187 (N): HA 4.530 4.530 5.079 -0.549 RESID 187 (N): CA 53.400 53.400 52.902 0.498 RESID 187 (N): CB 37.900 37.900 40.182 -2.283 RESID 187 (N): H 8.370 8.370 8.498 -0.128 RESID 188 (E): N 123.270 123.270 120.905 2.365 RESID 188 (E): HA 4.000 4.000 4.524 -0.524 RESID 188 (E): CA 61.700 61.700 57.172 4.528 RESID 188 (E): CB 32.100 32.100 31.317 0.783 RESID 188 (E): H 7.870 7.870 8.841 -0.971 RESID 189 (Y): N 122.210 122.210 117.509 4.701 RESID 189 (Y): HA 4.440 4.440 4.786 -0.346 RESID 189 (Y): CA 57.120 57.120 58.065 -0.945 RESID 189 (Y): CB 40.000 40.000 39.587 0.413 RESID 189 (Y): H 8.590 8.590 8.306 0.284 RESID 190 (H): N 124.866 124.866 117.908 6.958 RESID 190 (H): HA 4.780 4.780 4.206 0.574 RESID 190 (H): CA 56.000 56.000 56.454 -0.454 RESID 190 (H): CB 29.400 29.400 29.657 -0.257 RESID 190 (H): H 8.420 8.420 8.429 -0.009 RESID 191 (S): N 117.429 117.429 114.711 2.718 RESID 191 (S): HA 4.140 4.140 4.545 -0.405 RESID 191 (S): CA 58.140 58.140 58.225 -0.085 RESID 191 (S): CB 63.140 63.140 62.094 1.046 RESID 191 (S): H 8.270 8.270 8.355 -0.085 RESID 192 (S): N 124.335 124.335 117.983 6.352 RESID 192 (S): HA 4.730 4.730 4.432 0.298 RESID 192 (S): CA 59.020 59.020 59.947 -0.926 RESID 192 (S): CB 63.000 63.000 64.035 -1.035 RESID 192 (S): H 8.010 8.010 7.742 0.268 RESID 193 (A): N 125.930 125.930 121.870 4.060 RESID 193 (A): HA 4.310 4.310 4.588 -0.278 RESID 193 (A): CA 52.300 52.300 52.510 -0.210 RESID 193 (A): CB 18.000 18.000 19.207 -1.207 RESID 193 (A): H 8.100 8.100 8.331 -0.231 RESID 194 (K): N 126.460 126.460 122.347 4.113 RESID 194 (K): HA 4.220 4.220 4.374 -0.154 RESID 194 (K): CA 56.600 56.600 55.115 1.485 RESID 194 (K): CB 33.000 33.000 31.694 1.306 RESID 194 (K): H 7.860 7.860 8.429 -0.569 RESID 195 (S): N 117.429 117.429 118.733 -1.304 RESID 195 (S): HA 4.430 4.430 3.946 0.484 RESID 195 (S): CA 58.499 58.499 59.061 -0.562 RESID 195 (S): CB 63.129 63.129 61.970 1.159 RESID 195 (S): H 8.240 8.240 8.704 -0.464 RESID 196 (H): N 122.440 122.440 115.752 6.688 RESID 196 (H): HA 4.222 4.222 4.214 0.008 RESID 196 (H): CA 55.743 55.743 58.630 -2.887 RESID 196 (H): CB 28.566 28.566 28.870 -0.304 RESID 196 (H): H 8.044 8.044 8.392 -0.348 RESID 197 (L): N 117.429 117.429 120.386 -2.957 RESID 197 (L): HA 4.179 4.179 4.030 0.149 RESID 197 (L): CA 54.540 54.540 58.800 -4.260 RESID 197 (L): CB 40.040 40.040 41.786 -1.746 RESID 197 (L): H 8.044 8.044 7.565 0.479 RESID 198 (K): N 117.430 117.430 118.447 -1.017 RESID 198 (K): HA 4.140 4.140 4.051 0.089 RESID 198 (K): CA 57.600 57.600 59.120 -1.520 RESID 198 (K): CB 32.000 32.000 32.063 -0.063 RESID 198 (K): H 7.510 7.510 7.990 -0.480 RESID 199 (S): N 114.315 114.315 115.991 -1.676 RESID 199 (S): HA 4.310 4.310 4.143 0.167 RESID 199 (S): CA 62.000 62.000 61.236 0.764 RESID 199 (S): CB 63.600 63.600 63.050 0.549 RESID 199 (S): H 7.930 7.930 7.998 -0.068 RESID 200 (L): N 124.335 124.335 121.734 2.601 RESID 200 (L): HA 4.260 4.260 4.312 -0.052 RESID 200 (L): CA 55.200 55.200 57.308 -2.108 RESID 200 (L): CB 41.200 41.200 41.959 -0.759 RESID 200 (L): H 8.170 8.170 8.000 0.170 RESID 201 (G): N 109.990 109.990 106.679 3.311 RESID 201 (G): CA 44.700 44.700 46.890 -2.190 RESID 201 (G): H 8.290 8.290 7.723 0.567 RESID 202 (E): N 126.460 126.460 119.376 7.084 RESID 202 (E): HA 4.220 4.220 4.255 -0.035 RESID 202 (E): CA 56.600 56.600 57.960 -1.360 RESID 202 (E): CB 32.800 32.800 29.925 2.874 RESID 202 (E): H 7.750 7.750 8.034 -0.284 RESID 203 (K): CA 55.775 55.775 55.375 0.400 RESID 203 (K): CB 32.283 32.283 33.579 -1.296 RESID 204 (A): N 125.390 125.390 121.690 3.700 RESID 204 (A): HA 4.310 4.310 4.582 -0.272 RESID 204 (A): CA 52.000 52.000 50.716 1.284 RESID 204 (A): CB 18.400 18.400 21.120 -2.720 RESID 204 (A): H 8.180 8.180 7.163 1.017 RESID 205 (R): N 121.150 121.150 119.573 1.577 RESID 205 (R): HA 4.270 4.270 4.340 -0.070 RESID 205 (R): CA 56.384 56.384 55.194 1.190 RESID 205 (R): CB 29.193 29.193 29.775 -0.582 RESID 205 (R): H 8.350 8.350 8.511 -0.161 RESID 206 (P): CA 62.600 62.600 63.810 -1.210 RESID 206 (P): CB 31.400 31.400 30.288 1.111 RESID 207 (A): N 125.400 125.400 125.016 0.384 RESID 207 (A): HA 4.308 4.308 4.327 -0.019 RESID 207 (A): CA 51.700 51.700 53.428 -1.728 RESID 207 (A): CB 18.200 18.200 19.490 -1.290 RESID 207 (A): H 8.400 8.400 8.280 0.120 RESID 208 (L): N 121.680 121.680 121.630 0.050 RESID 208 (L): HA 4.480 4.480 4.283 0.197 RESID 208 (L): CA 55.100 55.100 56.686 -1.586 RESID 208 (L): CB 41.200 41.200 42.832 -1.632 RESID 208 (L): H 8.180 8.180 7.692 0.488 RESID 209 (E): N 121.147 121.147 119.824 1.323 RESID 209 (E): HA 4.180 4.180 3.906 0.274 RESID 209 (E): CA 56.477 56.477 59.518 -3.041 RESID 209 (E): CB 29.250 29.250 28.844 0.406 RESID 209 (E): H 8.380 8.380 8.585 -0.205 RESID 210 (D): N 121.147 121.147 119.027 2.120 RESID 210 (D): HA 4.260 4.260 4.631 -0.371 RESID 210 (D): CA 55.000 55.000 57.102 -2.102 RESID 210 (D): CB 37.200 37.200 40.870 -3.670 RESID 210 (D): H 8.280 8.280 7.940 0.340 RESID 211 (L): N 122.210 122.210 118.200 4.010 RESID 211 (L): HA 4.220 4.220 4.084 0.136 RESID 211 (L): CA 57.400 57.400 56.336 1.064 RESID 211 (L): CB 39.430 39.430 41.583 -2.152 RESID 211 (L): H 8.640 8.640 7.582 1.058 RESID 212 (R): N 119.550 119.550 117.948 1.602 RESID 212 (R): HA 4.220 4.220 3.945 0.275 RESID 212 (R): CA 57.400 57.400 58.600 -1.200 RESID 212 (R): CB 29.600 29.600 30.666 -1.065 RESID 212 (R): H 7.910 7.910 7.577 0.333 RESID 213 (H): CA 56.200 56.200 56.895 -0.695 RESID 213 (H): CB 31.900 31.900 30.292 1.608 RESID 214 (S): N 116.366 116.366 117.642 -1.276 RESID 214 (S): HA 4.265 4.265 4.411 -0.146 RESID 214 (S): CA 61.100 61.100 58.700 2.400 RESID 214 (S): CB 63.100 63.100 61.481 1.619 RESID 214 (S): H 8.140 8.140 7.129 1.011 RESID 215 (L): N 130.565 130.565 124.618 5.947 RESID 215 (L): HA 4.730 4.730 4.705 0.025 RESID 215 (L): CA 54.900 54.900 53.917 0.983 RESID 215 (L): CB 42.000 42.000 45.445 -3.445 RESID 215 (L): H 7.890 7.890 7.641 0.249 N HA C CA CB H RESID 3 (P): ----- ----- ----- 0.189 -1.420 ----- RESID 4 (Q): -0.103 0.048 ----- -2.241 -0.688 -0.191 RESID 5 (S): 7.091 1.143 ----- 0.327 -0.022 0.235 RESID 6 (Q): 2.910 ----- ----- -3.339 -0.022 0.059 RESID 7 (W): 1.209 -0.001 ----- 0.005 -0.415 -0.300 RESID 8 (D): 1.430 0.083 ----- -0.343 -1.555 1.402 RESID 9 (K): -0.120 -0.033 ----- -0.237 -0.601 0.637 RESID 10 (V): 3.038 -0.356 ----- -1.147 -0.028 -1.013 RESID 11 (K): 3.047 0.003 ----- 0.092 -0.832 0.899 RESID 12 (D): -0.827 -0.243 ----- -0.134 -1.076 -0.110 RESID 13 (F): -2.529 0.363 ----- -1.649 0.593 -0.069 RESID 14 (A): -0.356 0.292 ----- -0.140 -0.675 1.297 RESID 15 (N): 4.224 0.203 ----- 1.102 0.004 1.451 RESID 16 (V): -4.654 -0.011 ----- -3.223 0.034 0.428 RESID 17 (Y): -5.838 0.390 ----- -1.827 1.836 -0.221 RESID 18 (V): -6.249 0.848 ----- -2.853 -0.216 0.766 RESID 19 (D): 3.401 0.231 ----- -1.056 -2.381 0.830 RESID 20 (A): -4.395 -0.142 ----- -1.233 -0.355 -0.980 RESID 21 (V): 0.469 0.242 ----- 0.921 -0.258 -0.334 RESID 22 (K): 0.701 0.183 ----- 0.064 -1.010 0.037 RESID 23 (D): 1.936 0.022 ----- -0.749 -1.956 0.960 RESID 24 (S): 3.305 0.158 ----- 0.722 0.190 -0.235 RESID 25 (G): -2.330 ----- ----- -2.301 ----- -0.077 RESID 26 (R): 2.842 0.149 ----- -4.460 -1.674 0.476 RESID 27 (D): 3.284 -0.336 ----- 1.646 -0.964 0.177 RESID 28 (Y): -0.301 0.029 ----- -3.022 -0.622 -0.087 RESID 29 (V): 4.329 0.437 ----- 1.739 -0.559 -0.049 RESID 30 (S): 1.132 -0.036 ----- -1.037 -0.924 1.216 RESID 31 (Q): -0.396 0.078 ----- -0.122 -0.619 0.283 RESID 32 (F): -2.120 0.089 ----- -0.281 -1.810 -0.346 RESID 33 (E): 3.550 1.289 ----- 0.449 0.259 0.425 RESID 34 (S): -3.557 0.099 ----- -2.185 0.408 0.208 RESID 35 (S): 2.389 0.281 ----- -3.611 1.648 -0.487 RESID 36 (S): -2.661 0.236 ----- -3.322 0.580 0.581 RESID 37 (L): 0.304 0.117 ----- -0.588 -0.602 0.887 RESID 38 (G): 2.742 ----- ----- -0.293 ----- -0.685 RESID 39 (Q): -1.697 0.070 ----- -1.379 0.340 0.346 RESID 40 (Q): -0.341 -0.013 ----- -1.009 0.351 -0.045 RESID 41 (L): -5.008 0.262 ----- -2.688 -0.233 0.165 RESID 42 (N): -1.780 0.136 ----- -2.724 -1.502 0.073 RESID 43 (L): -1.921 0.582 ----- -2.236 0.044 1.840 RESID 44 (N): 1.679 0.077 ----- -3.623 -2.154 1.136 RESID 45 (L): 1.383 -0.168 ----- -2.245 -0.332 1.353 RESID 46 (L): -1.846 0.209 ----- -2.740 -2.288 1.314 RESID 47 (E): 4.807 -0.064 ----- -0.753 -0.857 -0.414 RESID 48 (N): -1.934 -0.185 ----- -2.060 0.144 -0.115 RESID 49 (W): 0.381 -0.074 ----- -3.450 -1.706 0.361 RESID 50 (D): 10.534 0.150 ----- -0.641 -1.251 0.334 RESID 51 (T): -1.986 0.143 ----- -2.410 -0.399 -0.308 RESID 52 (L): 3.361 0.248 ----- -0.729 -0.038 -0.219 RESID 53 (G): 2.735 ----- ----- -0.433 ----- -0.004 RESID 54 (S): -1.005 0.173 ----- -1.613 -0.365 -0.136 RESID 55 (T): 2.268 -0.523 ----- 0.354 -0.696 0.074 RESID 56 (V): 5.984 -0.780 ----- 5.947 -1.208 0.106 RESID 57 (S): 1.125 -0.103 ----- 0.006 -0.607 -0.773 RESID 58 (Q): 13.954 0.008 ----- -0.890 0.402 -0.179 RESID 59 (L): 2.369 0.249 ----- -4.036 0.109 -0.424 RESID 60 (Q): 1.658 0.160 ----- -3.241 -0.381 -0.335 RESID 61 (E): 2.002 0.230 ----- -2.396 -0.924 0.091 RESID 62 (R): 0.986 -0.043 ----- -0.360 -1.022 -0.632 RESID 63 (L): -2.027 0.010 ----- -1.189 -0.238 0.531 RESID 64 (G): -3.392 ----- ----- -3.881 ----- -1.060 RESID 65 (P): ----- ----- ----- -1.956 -0.112 ----- RESID 66 (L): 3.992 0.406 ----- -5.645 2.239 0.570 RESID 67 (T): -0.926 0.394 ----- -6.808 2.537 -0.248 RESID 68 (R): 0.126 0.218 ----- -0.392 -1.076 1.403 RESID 69 (D): -3.945 -0.098 ----- -2.484 -1.155 0.267 RESID 70 (F): 0.767 0.163 ----- 1.349 0.365 0.164 RESID 71 (W): -1.592 0.728 ----- -2.564 -0.850 -0.131 RESID 72 (D): 3.689 0.934 ----- -1.470 -0.468 0.509 RESID 73 (N): -1.138 -0.165 ----- -1.908 1.107 -0.065 RESID 74 (L): 3.420 -0.114 ----- -3.019 -0.895 -0.082 RESID 75 (E): 1.239 0.183 ----- -0.890 -0.402 0.245 RESID 76 (K): -1.472 -0.006 ----- -0.225 0.434 0.341 RESID 77 (E): -3.705 0.359 ----- -5.561 -0.995 0.527 RESID 78 (T): 7.632 0.561 ----- 1.696 0.801 -0.843 RESID 79 (D): -1.115 0.124 ----- 0.124 -1.530 1.046 RESID 80 (W): 2.064 -0.057 ----- -0.782 -3.442 0.062 RESID 81 (V): 1.372 0.464 ----- -5.010 -1.802 -0.802 RESID 82 (R): -0.863 0.551 ----- -0.965 -0.227 -1.314 RESID 83 (Q): -0.236 0.280 ----- -2.814 0.367 0.355 RESID 84 (E): 0.297 0.158 ----- -0.912 -0.405 -0.320 RESID 85 (M): -2.978 0.318 ----- -4.238 0.856 0.401 RESID 86 (N): 2.689 0.139 ----- -0.272 -0.880 0.891 RESID 87 (K): -0.087 0.227 ----- -0.650 -1.329 -0.348 RESID 88 (D): 2.268 0.083 ----- -0.230 -1.116 -0.619 RESID 89 (L): 2.486 0.569 ----- -1.401 -1.147 1.512 RESID 90 (E): 1.928 -0.073 ----- 0.543 -1.162 0.517 RESID 91 (E): -0.911 -0.012 ----- -0.646 -1.314 -0.631 RESID 92 (V): 6.483 -0.112 ----- -0.408 -2.875 0.170 RESID 93 (K): 3.029 -0.382 ----- 1.219 -0.648 1.422 RESID 94 (Q): 0.891 -0.226 ----- 0.220 -0.972 -0.260 RESID 95 (K): 0.241 -0.107 ----- -1.124 -1.433 -0.021 RESID 96 (V): -6.174 0.666 ----- -4.169 0.294 0.223 RESID 97 (Q): 2.600 0.093 ----- 0.519 -2.447 -0.956 RESID 98 (P): ----- ----- ----- 2.088 -1.907 ----- RESID 99 (Y): 0.421 0.278 ----- -0.059 0.351 -1.041 RESID 100 (L): -1.195 -0.642 ----- 2.127 -1.662 -0.680 RESID 101 (D): 1.141 -0.807 ----- 3.450 -0.946 0.347 RESID 102 (E): 0.382 0.241 ----- 0.464 2.121 -0.263 RESID 103 (F): 3.683 0.227 ----- -3.111 0.567 0.870 RESID 104 (Q): 5.162 0.181 ----- -3.407 0.781 -0.547 RESID 105 (K): -1.419 0.039 ----- -1.247 0.154 -0.301 RESID 106 (K): -2.946 0.001 ----- -1.471 0.212 -0.226 RESID 107 (W): -0.203 0.095 ----- -6.174 -0.747 0.530 RESID 108 (K): 1.496 0.544 ----- -0.593 -1.494 -0.390 RESID 109 (E): 0.606 -0.064 ----- -1.551 -0.473 0.335 RESID 110 (D): 1.470 -0.070 ----- 0.188 -0.615 -0.266 RESID 111 (V): 6.299 ----- ----- -0.069 0.031 1.601 RESID 112 (E): -0.193 0.205 ----- -0.944 -1.578 0.356 RESID 113 (L): 2.260 0.714 ----- -3.838 0.410 0.512 RESID 114 (Y): 1.922 0.456 ----- -3.753 -0.318 0.281 RESID 115 (R): 0.311 0.890 ----- -3.888 0.945 -0.147 RESID 116 (Q): -0.436 0.391 ----- -1.663 -0.871 0.619 RESID 117 (K): -1.002 0.357 ----- -1.795 0.440 0.319 RESID 118 (A): 2.661 0.164 ----- -1.345 -1.047 -0.018 RESID 119 (S): 1.268 -0.667 ----- 1.650 -0.844 0.279 RESID 120 (P): ----- ----- ----- 0.152 -0.715 ----- RESID 121 (Q): -6.124 0.291 ----- -3.142 0.609 -0.039 RESID 122 (G): 2.817 ----- ----- -1.923 ----- -0.489 RESID 123 (A): 0.026 0.156 ----- -2.685 -0.152 0.209 RESID 124 (E): 2.178 0.139 ----- -1.778 -0.051 0.607 RESID 125 (L): -0.234 0.218 ----- -2.661 -0.297 -0.411 RESID 126 (Q): 4.262 0.102 ----- -1.881 -0.057 0.044 RESID 127 (E): 0.222 0.401 ----- -1.429 -1.084 0.276 RESID 128 (S): 2.696 -0.422 ----- -3.344 0.557 0.192 RESID 129 (A): 10.204 ----- ----- -0.652 -0.585 0.081 RESID 130 (R): 3.045 -0.164 ----- -0.405 -0.475 0.753 RESID 131 (Q): 0.350 0.363 ----- -0.831 1.718 -0.573 RESID 132 (K): 2.320 -0.202 ----- 0.548 -1.440 -0.659 RESID 133 (L): 2.482 -0.034 ----- -0.521 0.339 0.157 RESID 134 (Q): 2.654 -0.064 ----- -0.846 2.373 -0.475 RESID 135 (E): 2.019 -0.335 ----- 0.023 -1.524 -0.076 RESID 136 (L): 2.124 0.057 ----- -1.412 -0.403 -0.094 RESID 137 (Q): 5.974 -0.273 ----- 1.273 -2.722 0.288 RESID 138 (G): 0.745 ----- ----- -0.198 ----- -0.225 RESID 139 (R): -3.876 -0.232 ----- 0.488 -2.104 -0.454 RESID 140 (L): 7.795 0.294 ----- -0.850 0.440 -0.511 RESID 141 (S): 3.480 -0.041 ----- -2.308 -0.470 0.445 RESID 142 (P): ----- ----- ----- -0.236 -0.118 ----- RESID 143 (V): -0.646 0.295 ----- -0.588 1.172 -0.232 RESID 144 (A): 3.742 0.057 ----- -1.015 0.113 0.230 RESID 145 (E): 1.452 -0.053 ----- -0.174 -0.410 0.768 RESID 146 (E): 0.541 -0.036 ----- 0.188 -0.211 0.305 RESID 147 (F): -2.351 0.106 ----- -2.190 1.784 0.549 RESID 148 (R): 1.048 -0.032 ----- -1.483 0.507 -0.264 RESID 149 (D): -2.421 -0.114 ----- -3.002 -0.509 -0.315 RESID 150 (R): 7.226 0.049 ----- -1.483 1.075 -0.200 RESID 152 (R): ----- ----- ----- -3.892 -0.153 ----- RESID 153 (T): -0.365 0.398 ----- -5.822 0.808 -0.387 RESID 154 (H): 7.400 0.362 ----- -1.987 0.809 -0.044 RESID 155 (V): 1.791 0.704 ----- -3.801 0.897 0.473 RESID 156 (D): 0.637 0.118 ----- -0.305 -0.721 -0.451 RESID 157 (S): 0.057 0.056 ----- -0.238 -0.793 1.135 RESID 158 (L): 0.930 0.484 ----- -1.352 -0.957 -0.525 RESID 159 (R): 3.241 0.427 ----- -2.396 -1.166 0.774 RESID 160 (T): 0.321 -0.224 ----- -0.502 0.573 0.670 RESID 161 (Q): 4.726 -0.228 ----- -0.478 -2.747 0.190 RESID 162 (L): -5.346 -0.157 ----- 0.521 0.529 0.217 RESID 163 (A): -0.810 0.161 ----- -0.567 -1.215 -0.838 RESID 164 (P): ----- ----- ----- -3.008 0.236 ----- RESID 165 (H): 3.083 0.156 ----- -4.636 -1.196 0.176 RESID 166 (S): 1.798 0.308 ----- -1.010 0.032 -0.421 RESID 167 (E): 0.505 -0.221 ----- 3.510 1.588 0.112 RESID 168 (Q): 1.717 0.098 ----- -2.855 -0.485 0.102 RESID 170 (R): ----- ----- ----- -0.875 -1.322 ----- RESID 171 (E): -1.936 -0.070 ----- -1.852 -0.488 -0.194 RESID 172 (S): -0.882 0.075 ----- -4.304 -0.005 -0.464 RESID 173 (L): 3.897 0.253 ----- -3.220 -0.175 0.577 RESID 174 (A): 5.154 0.398 ----- 0.599 -0.889 0.737 RESID 175 (Q): -0.961 0.047 ----- 0.329 -1.234 0.284 RESID 176 (R): -0.974 0.246 ----- -2.846 -0.826 -0.280 RESID 177 (L): -0.620 0.280 ----- -1.036 -0.844 0.850 RESID 178 (A): 0.561 -0.084 ----- -0.128 -1.147 0.911 RESID 179 (E): -1.584 0.090 ----- -2.460 -0.647 -0.130 RESID 180 (L): -0.685 0.190 ----- -2.566 -0.606 0.047 RESID 181 (K): -2.027 0.549 ----- 3.316 -0.874 -0.424 RESID 182 (S): 1.348 0.058 ----- -1.816 -0.773 0.192 RESID 183 (N): 3.440 -0.310 ----- 1.924 -0.303 0.362 RESID 184 (P): ----- ----- ----- -1.273 -0.936 ----- RESID 185 (T): 3.866 -0.253 ----- 0.367 -2.050 0.534 RESID 186 (L): 6.777 -0.402 ----- 0.770 -2.546 0.441 RESID 187 (N): 1.272 -0.549 ----- 0.498 -2.283 -0.128 RESID 188 (E): 2.365 -0.524 ----- 4.528 0.783 -0.971 RESID 189 (Y): 4.701 -0.346 ----- -0.945 0.413 0.284 RESID 190 (H): 6.958 0.574 ----- -0.454 -0.257 -0.009 RESID 191 (S): 2.718 -0.405 ----- -0.085 1.046 -0.085 RESID 192 (S): 6.352 0.298 ----- -0.926 -1.035 0.268 RESID 193 (A): 4.060 -0.278 ----- -0.210 -1.207 -0.231 RESID 194 (K): 4.113 -0.154 ----- 1.485 1.306 -0.569 RESID 195 (S): -1.304 0.484 ----- -0.562 1.159 -0.464 RESID 196 (H): 6.688 0.008 ----- -2.887 -0.304 -0.348 RESID 197 (L): -2.957 0.149 ----- -4.260 -1.746 0.479 RESID 198 (K): -1.017 0.089 ----- -1.520 -0.063 -0.480 RESID 199 (S): -1.676 0.167 ----- 0.764 0.549 -0.068 RESID 200 (L): 2.601 -0.052 ----- -2.108 -0.759 0.170 RESID 201 (G): 3.311 ----- ----- -2.190 ----- 0.567 RESID 202 (E): 7.084 -0.035 ----- -1.360 2.874 -0.284 RESID 203 (K): ----- ----- ----- 0.400 -1.296 ----- RESID 204 (A): 3.700 -0.272 ----- 1.284 -2.720 1.017 RESID 205 (R): 1.577 -0.070 ----- 1.190 -0.582 -0.161 RESID 206 (P): ----- ----- ----- -1.210 1.111 ----- RESID 207 (A): 0.384 -0.019 ----- -1.728 -1.290 0.120 RESID 208 (L): 0.050 0.197 ----- -1.586 -1.632 0.488 RESID 209 (E): 1.323 0.274 ----- -3.041 0.406 -0.205 RESID 210 (D): 2.120 -0.371 ----- -2.102 -3.670 0.340 RESID 211 (L): 4.010 0.136 ----- 1.064 -2.152 1.058 RESID 212 (R): 1.602 0.275 ----- -1.200 -1.065 0.333 RESID 213 (H): ----- ----- ----- -0.695 1.608 ----- RESID 214 (S): -1.276 -0.146 ----- 2.400 1.619 1.011 RESID 215 (L): 5.947 0.025 ----- 0.983 -3.445 0.249 DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 200 Average Difference: -1.230 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 204 Average Difference: -0.095 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.203 ppm Count: 212 Average Difference: 1.142 +/- 1.889 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 205 Average Difference: 0.454 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 200 Average Difference: -0.121 +/- 0.575 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 119.029 2.649 RESID 2 (E): HA 4.488 4.488 4.383 0.105 RESID 2 (E): CA 56.418 56.418 56.980 -0.562 RESID 2 (E): CB 29.014 29.014 29.903 -0.889 RESID 2 (E): H 8.276 8.276 8.340 -0.064 RESID 3 (P): CA 62.923 62.923 63.949 -1.026 RESID 3 (P): CB 31.547 31.547 30.145 1.402 RESID 4 (Q): N 121.147 121.147 121.164 -0.017 RESID 4 (Q): HA 4.349 4.349 4.473 -0.124 RESID 4 (Q): CA 55.450 55.450 55.594 -0.144 RESID 4 (Q): CB 28.854 28.854 30.972 -2.118 RESID 4 (Q): H 8.500 8.500 8.217 0.283 RESID 5 (S): N 117.429 117.429 113.714 3.715 RESID 5 (S): HA 4.329 4.329 3.622 0.707 RESID 5 (S): CA 58.100 58.100 57.385 0.716 RESID 5 (S): CB 63.485 63.485 64.082 -0.597 RESID 5 (S): H 8.370 8.370 8.416 -0.046 RESID 6 (Q): N 123.803 123.803 121.810 1.993 RESID 6 (Q): CA 56.330 56.330 58.054 -1.724 RESID 6 (Q): CB 28.800 28.800 28.965 -0.165 RESID 6 (Q): H 8.620 8.620 8.203 0.417 RESID 7 (W): N 119.022 119.022 118.617 0.405 RESID 7 (W): HA 4.394 4.394 4.336 0.058 RESID 7 (W): CA 59.800 59.800 60.656 -0.856 RESID 7 (W): CB 27.800 27.800 28.104 -0.304 RESID 7 (W): H 7.970 7.970 8.666 -0.696 RESID 8 (D): N 121.678 121.678 120.006 1.672 RESID 8 (D): HA 4.409 4.409 4.278 0.131 RESID 8 (D): CA 56.912 56.912 57.089 -0.177 RESID 8 (D): CB 38.400 38.400 40.252 -1.852 RESID 8 (D): H 8.440 8.440 7.390 1.050 RESID 9 (K): N 120.616 120.616 120.732 -0.116 RESID 9 (K): HA 4.090 4.090 4.106 -0.016 RESID 9 (K): CA 58.277 58.277 58.665 -0.388 RESID 9 (K): CB 31.550 31.550 32.033 -0.483 RESID 9 (K): H 7.830 7.830 7.164 0.666 RESID 10 (V): N 118.491 118.491 116.039 2.452 RESID 10 (V): HA 3.830 3.830 4.210 -0.380 RESID 10 (V): CA 65.630 65.630 66.690 -1.060 RESID 10 (V): CB 31.300 31.300 31.357 -0.057 RESID 10 (V): H 7.160 7.160 8.274 -1.114 RESID 11 (K): N 122.210 122.210 119.117 3.093 RESID 11 (K): HA 3.880 3.880 3.915 -0.035 RESID 11 (K): CA 59.460 59.460 59.339 0.121 RESID 11 (K): CB 31.200 31.200 32.062 -0.862 RESID 11 (K): H 8.660 8.660 7.736 0.924 RESID 12 (D): N 119.553 119.553 120.325 -0.772 RESID 12 (D): HA 4.140 4.140 4.416 -0.276 RESID 12 (D): CA 57.381 57.381 57.440 -0.059 RESID 12 (D): CB 39.800 39.800 40.901 -1.101 RESID 12 (D): H 7.790 7.790 7.889 -0.099 RESID 13 (F): N 116.500 116.500 118.683 -2.183 RESID 13 (F): HA 4.690 4.690 4.206 0.484 RESID 13 (F): CA 58.662 58.662 60.358 -1.696 RESID 13 (F): CB 38.700 38.700 38.034 0.666 RESID 13 (F): H 7.680 7.680 7.759 -0.079 RESID 14 (A): N 122.209 122.209 122.614 -0.405 RESID 14 (A): HA 4.008 4.008 3.741 0.267 RESID 14 (A): CA 54.550 54.550 54.738 -0.188 RESID 14 (A): CB 17.250 17.250 17.951 -0.701 RESID 14 (A): H 8.760 8.760 7.419 1.341 RESID 15 (N): N 119.553 119.553 115.456 4.097 RESID 15 (N): HA 4.520 4.520 4.402 0.118 RESID 15 (N): CA 56.084 56.084 55.083 1.001 RESID 15 (N): CB 38.544 38.544 38.647 -0.103 RESID 15 (N): H 8.930 8.930 7.528 1.402 RESID 16 (V): N 116.897 116.897 121.570 -4.673 RESID 16 (V): HA 3.590 3.590 3.627 -0.037 RESID 16 (V): CA 64.600 64.600 67.813 -3.213 RESID 16 (V): CB 31.800 31.800 31.741 0.059 RESID 16 (V): H 7.870 7.870 7.484 0.386 RESID 17 (Y): N 112.116 112.116 118.171 -6.055 RESID 17 (Y): HA 4.751 4.751 4.320 0.431 RESID 17 (Y): CA 59.040 59.040 60.892 -1.852 RESID 17 (Y): CB 39.060 39.060 37.220 1.840 RESID 17 (Y): H 8.000 8.000 8.266 -0.266 RESID 18 (V): N 114.241 114.241 120.615 -6.374 RESID 18 (V): HA 4.220 4.220 3.386 0.834 RESID 18 (V): CA 63.520 63.520 66.538 -3.018 RESID 18 (V): CB 31.128 31.128 31.349 -0.221 RESID 18 (V): H 7.600 7.600 6.806 0.794 RESID 19 (D): N 123.272 123.272 119.947 3.325 RESID 19 (D): HA 4.523 4.523 4.325 0.198 RESID 19 (D): CA 56.445 56.445 57.248 -0.803 RESID 19 (D): CB 38.700 38.700 40.813 -2.113 RESID 19 (D): H 8.890 8.890 8.120 0.770 RESID 20 (A): N 118.491 118.491 122.780 -4.289 RESID 20 (A): HA 4.230 4.230 4.237 -0.007 RESID 20 (A): CA 54.100 54.100 55.383 -1.283 RESID 20 (A): CB 18.760 18.760 18.896 -0.136 RESID 20 (A): H 6.630 6.630 7.601 -0.971 RESID 21 (V): N 116.897 116.897 116.116 0.781 RESID 21 (V): HA 3.664 3.664 3.761 -0.097 RESID 21 (V): CA 66.200 66.200 65.329 0.871 RESID 21 (V): CB 30.460 30.460 31.217 -0.757 RESID 21 (V): H 7.410 7.410 7.697 -0.287 RESID 22 (K): N 121.147 121.147 120.594 0.553 RESID 22 (K): HA 4.222 4.222 4.030 0.192 RESID 22 (K): CA 59.300 59.300 59.346 -0.046 RESID 22 (K): CB 31.100 31.100 31.961 -0.861 RESID 22 (K): H 8.180 8.180 8.277 -0.097 RESID 23 (D): N 121.278 121.278 119.095 2.183 RESID 23 (D): HA 4.566 4.566 4.483 0.083 RESID 23 (D): CA 56.300 56.300 57.206 -0.906 RESID 23 (D): CB 38.800 38.800 40.822 -2.022 RESID 23 (D): H 8.860 8.860 7.921 0.939 RESID 24 (S): N 118.491 118.491 114.852 3.639 RESID 24 (S): HA 4.132 4.132 3.912 0.220 RESID 24 (S): CA 61.600 61.600 60.499 1.101 RESID 24 (S): CB 62.442 62.442 62.167 0.275 RESID 24 (S): H 7.950 7.950 8.037 -0.087 RESID 25 (G): N 108.377 108.377 110.941 -2.564 RESID 25 (G): CA 44.400 44.400 46.702 -2.301 RESID 25 (G): H 7.560 7.560 7.730 -0.170 RESID 26 (R): N 124.240 124.240 121.632 2.608 RESID 26 (R): HA 4.303 4.303 4.144 0.159 RESID 26 (R): CA 54.000 54.000 58.584 -4.584 RESID 26 (R): CB 28.240 28.240 29.847 -1.607 RESID 26 (R): H 8.200 8.200 7.754 0.446 RESID 27 (D): N 121.678 121.678 118.998 2.680 RESID 27 (D): HA 4.211 4.211 4.539 -0.328 RESID 27 (D): CA 58.380 58.380 57.233 1.147 RESID 27 (D): CB 40.400 40.400 41.636 -1.236 RESID 27 (D): H 7.880 7.880 7.702 0.178 RESID 28 (Y): N 121.440 121.440 122.275 -0.835 RESID 28 (Y): HA 4.480 4.480 4.795 -0.315 RESID 28 (Y): CA 57.800 57.800 60.158 -2.358 RESID 28 (Y): CB 38.322 38.322 38.792 -0.470 RESID 28 (Y): H 8.020 8.020 8.267 -0.247 RESID 29 (V): N 123.272 123.272 118.489 4.783 RESID 29 (V): HA 4.040 4.040 3.580 0.460 RESID 29 (V): CA 66.400 66.400 64.726 1.674 RESID 29 (V): CB 30.500 30.500 30.991 -0.492 RESID 29 (V): H 8.280 8.280 8.227 0.053 RESID 30 (S): N 117.429 117.429 116.285 1.144 RESID 30 (S): HA 4.000 4.000 4.117 -0.117 RESID 30 (S): CA 61.070 61.070 61.640 -0.570 RESID 30 (S): CB 62.000 62.000 62.752 -0.752 RESID 30 (S): H 8.930 8.930 7.585 1.345 RESID 31 (Q): N 121.147 121.147 121.199 -0.052 RESID 31 (Q): HA 4.136 4.136 4.037 0.099 RESID 31 (Q): CA 58.210 58.210 58.460 -0.250 RESID 31 (Q): CB 27.600 27.600 28.327 -0.727 RESID 31 (Q): H 7.740 7.740 7.447 0.293 RESID 32 (F): N 117.429 117.429 119.637 -2.208 RESID 32 (F): HA 4.020 4.020 3.924 0.096 RESID 32 (F): CA 60.600 60.600 60.878 -0.278 RESID 32 (F): CB 36.896 36.896 38.571 -1.675 RESID 32 (F): H 7.200 7.200 7.546 -0.346 RESID 33 (E): N 122.210 122.210 118.111 4.099 RESID 33 (E): HA 4.769 4.769 3.551 1.218 RESID 33 (E): CA 59.220 59.220 58.775 0.445 RESID 33 (E): CB 29.240 29.240 29.043 0.197 RESID 33 (E): H 8.160 8.160 7.676 0.484 RESID 34 (S): N 109.991 109.991 113.538 -3.547 RESID 34 (S): HA 4.309 4.309 4.246 0.063 RESID 34 (S): CA 58.240 58.240 60.499 -2.259 RESID 34 (S): CB 63.260 63.260 62.837 0.423 RESID 34 (S): H 7.890 7.890 7.358 0.532 RESID 35 (S): N 120.085 120.085 118.813 1.272 RESID 35 (S): HA 4.354 4.354 4.094 0.260 RESID 35 (S): CA 58.100 58.100 61.725 -3.625 RESID 35 (S): CB 64.398 64.398 62.766 1.632 RESID 35 (S): H 7.420 7.420 8.205 -0.785 RESID 36 (S): N 116.130 116.130 118.723 -2.593 RESID 36 (S): HA 4.350 4.350 4.104 0.246 RESID 36 (S): CA 58.600 58.600 61.815 -3.215 RESID 36 (S): CB 63.370 63.370 62.769 0.601 RESID 36 (S): H 8.100 8.100 7.514 0.586 RESID 37 (L): N 121.678 121.678 121.584 0.094 RESID 37 (L): HA 4.222 4.222 4.077 0.145 RESID 37 (L): CA 56.400 56.400 57.063 -0.663 RESID 37 (L): CB 41.200 41.200 41.810 -0.610 RESID 37 (L): H 8.290 8.290 7.394 0.896 RESID 38 (G): N 108.400 108.400 104.628 3.772 RESID 38 (G): CA 46.220 46.220 46.482 -0.262 RESID 38 (G): H 7.280 7.280 8.074 -0.794 RESID 39 (Q): N 120.920 120.920 122.438 -1.518 RESID 39 (Q): HA 4.092 4.092 4.063 0.029 RESID 39 (Q): CA 57.423 57.423 58.846 -1.423 RESID 39 (Q): CB 28.847 28.847 28.559 0.288 RESID 39 (Q): H 8.360 8.360 7.886 0.474 RESID 40 (Q): N 118.648 118.648 118.997 -0.349 RESID 40 (Q): HA 4.040 4.040 4.112 -0.072 RESID 40 (Q): CA 57.471 57.471 58.523 -1.052 RESID 40 (Q): CB 28.777 28.777 28.451 0.326 RESID 40 (Q): H 7.630 7.630 7.690 -0.060 RESID 41 (L): N 116.800 116.800 121.886 -5.086 RESID 41 (L): HA 4.222 4.222 3.974 0.248 RESID 41 (L): CA 55.400 55.400 58.134 -2.734 RESID 41 (L): CB 41.754 41.754 41.999 -0.245 RESID 41 (L): H 8.010 8.010 7.896 0.114 RESID 42 (N): N 115.840 115.840 117.507 -1.667 RESID 42 (N): HA 4.485 4.485 4.425 0.060 RESID 42 (N): CA 53.500 53.500 56.252 -2.752 RESID 42 (N): CB 37.000 37.000 38.632 -1.632 RESID 42 (N): H 7.840 7.840 7.774 0.066 RESID 43 (L): N 118.490 118.490 120.653 -2.163 RESID 43 (L): HA 4.480 4.480 4.364 0.116 RESID 43 (L): CA 55.502 55.502 57.855 -2.353 RESID 43 (L): CB 41.200 41.200 41.348 -0.148 RESID 43 (L): H 9.670 9.670 7.982 1.688 RESID 44 (N): N 119.553 119.553 117.021 2.532 RESID 44 (N): HA 4.520 4.520 4.467 0.053 RESID 44 (N): CA 52.770 52.770 56.456 -3.686 RESID 44 (N): CB 36.200 36.200 38.530 -2.330 RESID 44 (N): H 8.950 8.950 8.052 0.898 RESID 45 (L): N 119.553 119.553 118.484 1.069 RESID 45 (L): HA 4.048 4.048 4.217 -0.169 RESID 45 (L): CA 55.569 55.569 57.910 -2.341 RESID 45 (L): CB 41.250 41.250 41.651 -0.402 RESID 45 (L): H 8.970 8.970 7.761 1.209 RESID 46 (L): N 116.900 116.900 119.479 -2.579 RESID 46 (L): HA 4.351 4.351 4.207 0.144 RESID 46 (L): CA 54.684 54.684 57.886 -3.202 RESID 46 (L): CB 39.800 39.800 42.400 -2.600 RESID 46 (L): H 8.450 8.450 7.217 1.233 RESID 47 (E): N 122.741 122.741 119.284 3.457 RESID 47 (E): HA 4.018 4.018 3.932 0.086 RESID 47 (E): CA 58.280 58.280 59.869 -1.589 RESID 47 (E): CB 28.800 28.800 29.354 -0.554 RESID 47 (E): H 7.490 7.490 8.096 -0.606 RESID 48 (N): N 117.200 117.200 118.234 -1.034 RESID 48 (N): HA 4.300 4.300 4.465 -0.165 RESID 48 (N): CA 53.550 53.550 55.910 -2.360 RESID 48 (N): CB 38.490 38.490 38.435 0.055 RESID 48 (N): H 8.450 8.450 8.543 -0.093 RESID 49 (W): N 119.320 119.320 119.185 0.135 RESID 49 (W): HA 4.300 4.300 4.548 -0.248 RESID 49 (W): CA 56.200 56.200 59.770 -3.570 RESID 49 (W): CB 27.800 27.800 29.717 -1.917 RESID 49 (W): H 8.050 8.050 7.564 0.486 RESID 50 (D): N 124.860 124.860 117.337 7.523 RESID 50 (D): HA 4.690 4.690 4.386 0.304 RESID 50 (D): CA 54.180 54.180 56.512 -2.332 RESID 50 (D): CB 40.318 40.318 41.415 -1.097 RESID 50 (D): H 8.470 8.470 7.638 0.832 RESID 51 (T): N 114.240 114.240 108.550 5.690 RESID 51 (T): HA 4.250 4.250 4.398 -0.148 RESID 51 (T): CA 61.800 61.800 61.379 0.421 RESID 51 (T): CB 69.000 69.000 70.238 -1.238 RESID 51 (T): H 7.920 7.920 7.905 0.015 RESID 52 (L): N 124.335 124.335 122.525 1.810 RESID 52 (L): HA 4.261 4.261 4.079 0.182 RESID 52 (L): CA 54.800 54.800 56.226 -1.426 RESID 52 (L): CB 41.200 41.200 41.354 -0.154 RESID 52 (L): H 8.000 8.000 8.165 -0.165 RESID 53 (G): N 109.991 109.991 110.945 -0.954 RESID 53 (G): CA 44.700 44.700 44.768 -0.068 RESID 53 (G): H 8.450 8.450 8.037 0.413 RESID 54 (S): N 113.710 113.710 116.691 -2.981 RESID 54 (S): HA 4.480 4.480 4.601 -0.121 RESID 54 (S): CA 57.300 57.300 59.376 -2.075 RESID 54 (S): CB 63.100 63.100 63.734 -0.634 RESID 54 (S): H 8.060 8.060 7.991 0.069 RESID 55 (T): N 116.897 116.897 120.600 -3.703 RESID 55 (T): HA 4.044 4.044 4.602 -0.558 RESID 55 (T): CA 61.700 61.700 61.202 0.498 RESID 55 (T): CB 69.800 69.800 70.609 -0.809 RESID 55 (T): H 8.210 8.210 8.153 0.057 RESID 56 (V): N 123.300 123.300 117.426 5.874 RESID 56 (V): HA 3.793 3.793 4.561 -0.768 RESID 56 (V): CA 66.384 66.384 60.298 6.085 RESID 56 (V): CB 30.268 30.268 31.505 -1.237 RESID 56 (V): H 8.280 8.280 8.171 0.109 RESID 57 (S): N 117.429 117.429 116.593 0.836 RESID 57 (S): HA 4.136 4.136 4.162 -0.026 RESID 57 (S): CA 61.100 61.100 61.101 -0.001 RESID 57 (S): CB 62.800 62.800 63.284 -0.484 RESID 57 (S): H 7.850 7.850 8.619 -0.769 RESID 58 (Q): N 128.580 128.580 114.305 14.275 RESID 58 (Q): HA 4.260 4.260 4.405 -0.145 RESID 58 (Q): CA 56.642 56.642 57.204 -0.562 RESID 58 (Q): CB 29.023 29.023 28.902 0.121 RESID 58 (Q): H 7.990 7.990 8.063 -0.073 RESID 59 (L): N 122.210 122.210 119.642 2.568 RESID 59 (L): HA 4.310 4.310 4.114 0.196 RESID 59 (L): CA 55.300 55.300 58.639 -3.339 RESID 59 (L): CB 41.160 41.160 40.979 0.181 RESID 59 (L): H 8.050 8.050 8.230 -0.180 RESID 60 (Q): N 120.085 120.085 118.441 1.644 RESID 60 (Q): HA 4.222 4.222 4.054 0.168 RESID 60 (Q): CA 55.960 55.960 59.205 -3.245 RESID 60 (Q): CB 27.900 27.900 28.245 -0.345 RESID 60 (Q): H 8.210 8.210 8.531 -0.321 RESID 61 (E): N 120.920 120.920 118.934 1.986 RESID 61 (E): HA 4.216 4.216 3.984 0.232 RESID 61 (E): CA 56.900 56.900 59.309 -2.409 RESID 61 (E): CB 28.500 28.500 29.416 -0.916 RESID 61 (E): H 8.590 8.590 8.508 0.082 RESID 62 (R): N 118.833 118.833 117.811 1.022 RESID 62 (R): HA 4.161 4.161 4.221 -0.060 RESID 62 (R): CA 58.030 58.030 58.255 -0.225 RESID 62 (R): CB 29.400 29.400 30.425 -1.025 RESID 62 (R): H 7.680 7.680 8.311 -0.631 RESID 63 (L): N 118.790 118.790 120.802 -2.012 RESID 63 (L): HA 4.100 4.100 4.078 0.022 RESID 63 (L): CA 56.360 56.360 57.527 -1.167 RESID 63 (L): CB 41.130 41.130 41.368 -0.238 RESID 63 (L): H 8.320 8.320 7.790 0.530 RESID 64 (G): N 104.679 104.679 108.082 -3.403 RESID 64 (G): CA 44.145 44.145 48.043 -3.898 RESID 64 (G): H 7.220 7.220 8.373 -1.153 RESID 65 (P): CA 62.817 62.817 64.789 -1.972 RESID 65 (P): CB 31.290 31.290 31.393 -0.103 RESID 66 (L): N 124.866 124.866 120.840 4.026 RESID 66 (L): HA 4.609 4.609 4.162 0.447 RESID 66 (L): CA 52.900 52.900 58.522 -5.622 RESID 66 (L): CB 43.200 43.200 40.938 2.262 RESID 66 (L): H 8.550 8.550 7.940 0.610 RESID 67 (T): N 112.116 112.116 113.002 -0.886 RESID 67 (T): HA 4.824 4.824 4.379 0.445 RESID 67 (T): CA 59.240 59.240 66.027 -6.787 RESID 67 (T): CB 71.550 71.550 68.984 2.566 RESID 67 (T): H 7.650 7.650 7.831 -0.181 RESID 68 (R): N 120.085 120.085 119.753 0.332 RESID 68 (R): HA 4.230 4.230 3.991 0.239 RESID 68 (R): CA 58.600 58.600 59.135 -0.534 RESID 68 (R): CB 28.900 28.900 29.867 -0.967 RESID 68 (R): H 8.950 8.950 7.505 1.445 RESID 69 (D): N 116.366 116.366 119.951 -3.585 RESID 69 (D): HA 4.249 4.249 4.328 -0.079 RESID 69 (D): CA 56.100 56.100 58.653 -2.553 RESID 69 (D): CB 39.550 39.550 40.712 -1.162 RESID 69 (D): H 8.100 8.100 7.822 0.278 RESID 70 (F): N 119.553 119.553 118.810 0.743 RESID 70 (F): HA 4.090 4.090 3.978 0.112 RESID 70 (F): CA 60.700 60.700 59.324 1.376 RESID 70 (F): CB 38.100 38.100 37.706 0.394 RESID 70 (F): H 7.420 7.420 7.161 0.259 RESID 71 (W): N 120.085 120.085 122.399 -2.314 RESID 71 (W): HA 4.044 4.044 3.274 0.770 RESID 71 (W): CA 58.100 58.100 61.592 -3.492 RESID 71 (W): CB 28.100 28.100 28.727 -0.627 RESID 71 (W): H 6.950 6.950 7.060 -0.110 RESID 72 (D): N 121.450 121.450 117.589 3.861 RESID 72 (D): HA 4.310 4.310 3.410 0.900 RESID 72 (D): CA 55.350 55.350 56.729 -1.379 RESID 72 (D): CB 40.000 40.000 40.413 -0.413 RESID 72 (D): H 8.350 8.350 7.750 0.600 RESID 73 (N): N 117.200 117.200 118.463 -1.263 RESID 73 (N): HA 4.220 4.220 4.381 -0.161 RESID 73 (N): CA 54.500 54.500 56.633 -2.133 RESID 73 (N): CB 40.000 40.000 38.920 1.080 RESID 73 (N): H 7.700 7.700 7.698 0.002 RESID 74 (L): N 123.600 123.600 119.971 3.629 RESID 74 (L): HA 4.350 4.350 4.410 -0.060 RESID 74 (L): CA 54.700 54.700 57.783 -3.083 RESID 74 (L): CB 41.400 41.400 42.232 -0.832 RESID 74 (L): H 8.330 8.330 8.404 -0.074 RESID 75 (E): N 121.400 121.400 120.606 0.794 RESID 75 (E): HA 4.000 4.000 3.801 0.199 RESID 75 (E): CA 58.200 58.200 59.149 -0.949 RESID 75 (E): CB 28.400 28.400 28.774 -0.374 RESID 75 (E): H 8.600 8.600 8.229 0.371 RESID 76 (K): N 118.000 118.000 118.715 -0.715 RESID 76 (K): HA 4.117 4.117 4.127 -0.010 RESID 76 (K): CA 58.400 58.400 58.823 -0.423 RESID 76 (K): CB 32.480 32.480 32.460 0.020 RESID 76 (K): H 7.690 7.690 7.374 0.316 RESID 77 (E): N 115.835 115.835 119.164 -3.329 RESID 77 (E): HA 4.310 4.310 3.985 0.325 RESID 77 (E): CA 54.785 54.785 60.170 -5.385 RESID 77 (E): CB 28.355 28.355 29.415 -1.060 RESID 77 (E): H 8.290 8.290 7.829 0.461 RESID 78 (T): N 120.300 120.300 112.436 7.864 RESID 78 (T): HA 4.410 4.410 3.908 0.502 RESID 78 (T): CA 68.100 68.100 66.453 1.647 RESID 78 (T): CB 69.451 69.451 68.664 0.787 RESID 78 (T): H 7.490 7.490 8.251 -0.761 RESID 79 (D): N 120.085 120.085 121.927 -1.842 RESID 79 (D): HA 4.480 4.480 4.367 0.113 RESID 79 (D): CA 57.426 57.426 57.226 0.200 RESID 79 (D): CB 39.240 39.240 40.734 -1.494 RESID 79 (D): H 8.880 8.880 7.756 1.124 RESID 80 (W): N 123.803 123.803 122.033 1.770 RESID 80 (W): HA 4.280 4.280 4.349 -0.069 RESID 80 (W): CA 60.660 60.660 61.791 -1.131 RESID 80 (W): CB 27.000 27.000 30.338 -3.338 RESID 80 (W): H 7.760 7.760 7.955 -0.195 RESID 81 (V): N 118.790 118.790 117.332 1.458 RESID 81 (V): HA 4.280 4.280 3.888 0.392 RESID 81 (V): CA 61.200 61.200 66.317 -5.117 RESID 81 (V): CB 29.900 29.900 31.773 -1.873 RESID 81 (V): H 8.160 8.160 8.948 -0.788 RESID 82 (R): N 119.190 119.190 119.913 -0.723 RESID 82 (R): HA 4.480 4.480 3.976 0.504 RESID 82 (R): CA 58.400 58.400 59.336 -0.936 RESID 82 (R): CB 29.800 29.800 30.084 -0.284 RESID 82 (R): H 7.100 7.100 8.511 -1.411 RESID 83 (Q): N 117.960 117.960 118.179 -0.219 RESID 83 (Q): HA 4.222 4.222 4.007 0.215 RESID 83 (Q): CA 55.600 55.600 58.436 -2.836 RESID 83 (Q): CB 28.550 28.550 28.177 0.373 RESID 83 (Q): H 8.050 8.050 7.830 0.220 RESID 84 (E): N 119.022 119.022 118.686 0.336 RESID 84 (E): HA 4.100 4.100 3.956 0.144 RESID 84 (E): CA 57.300 57.300 57.976 -0.676 RESID 84 (E): CB 28.600 28.600 29.071 -0.471 RESID 84 (E): H 7.920 7.920 8.400 -0.480 RESID 85 (M): N 117.565 117.565 120.406 -2.841 RESID 85 (M): HA 4.265 4.265 3.987 0.278 RESID 85 (M): CA 55.020 55.020 59.321 -4.301 RESID 85 (M): CB 33.000 33.000 32.138 0.862 RESID 85 (M): H 8.230 8.230 7.489 0.741 RESID 86 (N): N 119.022 119.022 116.500 2.522 RESID 86 (N): HA 4.570 4.570 4.474 0.096 RESID 86 (N): CA 56.000 56.000 56.427 -0.427 RESID 86 (N): CB 37.700 37.700 38.582 -0.882 RESID 86 (N): H 8.600 8.600 7.785 0.815 RESID 87 (K): N 120.273 120.273 120.561 -0.288 RESID 87 (K): HA 4.100 4.100 3.894 0.206 RESID 87 (K): CA 59.000 59.000 59.345 -0.345 RESID 87 (K): CB 30.900 30.900 32.114 -1.214 RESID 87 (K): H 7.220 7.220 7.536 -0.316 RESID 88 (D): N 121.147 121.147 119.177 1.970 RESID 88 (D): HA 4.480 4.480 4.383 0.097 RESID 88 (D): CA 56.840 56.840 57.300 -0.460 RESID 88 (D): CB 39.450 39.450 40.607 -1.157 RESID 88 (D): H 7.390 7.390 8.049 -0.659 RESID 89 (L): N 122.741 122.741 119.750 2.991 RESID 89 (L): HA 4.470 4.470 3.957 0.513 RESID 89 (L): CA 57.000 57.000 58.578 -1.578 RESID 89 (L): CB 41.000 41.000 42.173 -1.173 RESID 89 (L): H 8.910 8.910 7.484 1.426 RESID 90 (E): N 119.553 119.553 117.611 1.942 RESID 90 (E): HA 4.050 4.050 4.147 -0.097 RESID 90 (E): CA 59.100 59.100 58.461 0.639 RESID 90 (E): CB 28.556 28.556 29.621 -1.065 RESID 90 (E): H 8.260 8.260 7.871 0.389 RESID 91 (E): N 119.190 119.190 120.112 -0.922 RESID 91 (E): HA 4.136 4.136 4.156 -0.020 RESID 91 (E): CA 58.600 58.600 59.250 -0.650 RESID 91 (E): CB 28.600 28.600 29.946 -1.346 RESID 91 (E): H 7.470 7.470 8.129 -0.659 RESID 92 (V): N 122.230 122.230 115.680 6.550 RESID 92 (V): HA 3.837 3.837 3.961 -0.124 RESID 92 (V): CA 65.900 65.900 66.297 -0.397 RESID 92 (V): CB 29.200 29.200 32.088 -2.888 RESID 92 (V): H 8.420 8.420 8.300 0.120 RESID 93 (K): N 121.300 121.300 118.896 2.404 RESID 93 (K): HA 3.836 3.836 4.176 -0.340 RESID 93 (K): CA 59.900 59.900 58.747 1.153 RESID 93 (K): CB 31.277 31.277 31.886 -0.609 RESID 93 (K): H 9.000 9.000 7.719 1.281 RESID 94 (Q): N 116.900 116.900 115.736 1.164 RESID 94 (Q): HA 4.094 4.094 4.374 -0.280 RESID 94 (Q): CA 57.731 57.731 57.680 0.051 RESID 94 (Q): CB 27.700 27.700 28.489 -0.789 RESID 94 (Q): H 7.320 7.320 7.689 -0.369 RESID 95 (K): N 119.190 119.190 119.751 -0.561 RESID 95 (K): HA 4.137 4.137 4.213 -0.076 RESID 95 (K): CA 57.700 57.700 58.284 -0.584 RESID 95 (K): CB 31.800 31.800 33.117 -1.317 RESID 95 (K): H 7.590 7.590 7.666 -0.076 RESID 96 (V): N 111.000 111.000 117.426 -6.426 RESID 96 (V): HA 4.138 4.138 3.557 0.581 RESID 96 (V): CA 61.600 61.600 65.841 -4.241 RESID 96 (V): CB 31.500 31.500 31.315 0.185 RESID 96 (V): H 7.960 7.960 7.746 0.214 RESID 97 (Q): N 122.210 122.210 120.133 2.077 RESID 97 (Q): HA 4.030 4.030 4.004 0.026 RESID 97 (Q): CA 59.226 59.226 58.607 0.619 RESID 97 (Q): CB 24.578 24.578 26.314 -1.736 RESID 97 (Q): H 7.380 7.380 8.351 -0.971 RESID 98 (P): CA 65.400 65.400 63.233 2.167 RESID 98 (P): CB 30.336 30.336 32.354 -2.018 RESID 99 (Y): N 116.900 116.900 116.508 0.392 RESID 99 (Y): HA 4.480 4.480 4.201 0.279 RESID 99 (Y): CA 58.446 58.446 58.410 0.036 RESID 99 (Y): CB 36.344 36.344 35.951 0.393 RESID 99 (Y): H 7.100 7.100 8.050 -0.950 RESID 100 (L): N 123.270 123.270 124.421 -1.151 RESID 100 (L): HA 3.964 3.964 4.581 -0.617 RESID 100 (L): CA 57.300 57.300 55.156 2.144 RESID 100 (L): CB 40.950 40.950 42.553 -1.603 RESID 100 (L): H 7.500 7.500 8.195 -0.695 RESID 101 (D): N 119.500 119.500 117.431 2.069 RESID 101 (D): HA 3.810 3.810 4.534 -0.724 RESID 101 (D): CA 58.200 58.200 54.570 3.630 RESID 101 (D): CB 39.100 39.100 40.001 -0.901 RESID 101 (D): H 8.450 8.450 7.979 0.471 RESID 102 (E): N 121.221 121.221 121.427 -0.206 RESID 102 (E): HA 4.222 4.222 4.003 0.220 RESID 102 (E): CA 59.200 59.200 59.237 -0.037 RESID 102 (E): CB 31.100 31.100 29.446 1.654 RESID 102 (E): H 8.190 8.190 8.613 -0.423 RESID 103 (F): N 124.065 124.065 119.019 5.046 RESID 103 (F): HA 4.520 4.520 4.241 0.279 RESID 103 (F): CA 57.183 57.183 60.767 -3.583 RESID 103 (F): CB 38.608 38.608 37.473 1.135 RESID 103 (F): H 8.170 8.170 7.180 0.990 RESID 104 (Q): N 123.272 123.272 117.814 5.458 RESID 104 (Q): HA 4.222 4.222 4.119 0.103 RESID 104 (Q): CA 55.460 55.460 58.338 -2.878 RESID 104 (Q): CB 29.200 29.200 28.211 0.989 RESID 104 (Q): H 8.030 8.030 8.430 -0.400 RESID 105 (K): N 119.600 119.600 121.225 -1.625 RESID 105 (K): HA 4.136 4.136 3.996 0.140 RESID 105 (K): CA 57.830 57.830 59.948 -2.118 RESID 105 (K): CB 32.220 32.220 32.410 -0.190 RESID 105 (K): H 7.800 7.800 8.533 -0.733 RESID 106 (K): N 117.960 117.960 120.331 -2.371 RESID 106 (K): HA 4.093 4.093 4.071 0.022 RESID 106 (K): CA 57.860 57.860 59.233 -1.373 RESID 106 (K): CB 32.080 32.080 31.874 0.206 RESID 106 (K): H 7.740 7.740 8.004 -0.264 RESID 107 (W): N 119.320 119.320 120.286 -0.966 RESID 107 (W): HA 4.310 4.310 4.262 0.048 RESID 107 (W): CA 54.900 54.900 60.386 -5.486 RESID 107 (W): CB 28.400 28.400 29.346 -0.946 RESID 107 (W): H 8.390 8.390 7.718 0.672 RESID 108 (K): N 120.390 120.390 120.177 0.213 RESID 108 (K): HA 4.350 4.350 3.791 0.559 RESID 108 (K): CA 58.170 58.170 59.169 -0.999 RESID 108 (K): CB 30.250 30.250 31.931 -1.681 RESID 108 (K): H 7.420 7.420 7.780 -0.360 RESID 109 (E): N 120.220 120.220 120.253 -0.033 RESID 109 (E): HA 3.922 3.922 3.996 -0.074 RESID 109 (E): CA 58.230 58.230 59.508 -1.278 RESID 109 (E): CB 29.230 29.230 29.888 -0.658 RESID 109 (E): H 7.800 7.800 7.584 0.216 RESID 110 (D): N 121.678 121.678 120.295 1.383 RESID 110 (D): HA 4.096 4.096 4.211 -0.115 RESID 110 (D): CA 57.514 57.514 57.313 0.201 RESID 110 (D): CB 40.005 40.005 40.559 -0.554 RESID 110 (D): H 8.220 8.220 8.409 -0.189 RESID 111 (V): N 123.537 123.537 117.343 6.194 RESID 111 (V): CA 66.380 66.380 66.514 -0.134 RESID 111 (V): CB 30.800 30.800 30.852 -0.052 RESID 111 (V): H 9.170 9.170 7.688 1.482 RESID 112 (E): N 120.200 120.200 120.603 -0.403 RESID 112 (E): HA 4.179 4.179 3.996 0.183 RESID 112 (E): CA 58.431 58.431 59.449 -1.018 RESID 112 (E): CB 27.878 27.878 29.488 -1.610 RESID 112 (E): H 7.540 7.540 7.200 0.340 RESID 113 (L): N 120.815 120.815 118.462 2.353 RESID 113 (L): HA 4.439 4.439 3.801 0.637 RESID 113 (L): CA 53.800 53.800 57.671 -3.871 RESID 113 (L): CB 41.060 41.060 40.697 0.363 RESID 113 (L): H 7.900 7.900 7.556 0.344 RESID 114 (Y): N 120.920 120.920 120.463 0.457 RESID 114 (Y): HA 4.520 4.520 3.997 0.523 RESID 114 (Y): CA 56.942 56.942 61.868 -4.926 RESID 114 (Y): CB 37.834 37.834 38.562 -0.728 RESID 114 (Y): H 8.370 8.370 8.306 0.064 RESID 115 (R): N 118.260 118.260 117.519 0.741 RESID 115 (R): HA 4.820 4.820 3.867 0.953 RESID 115 (R): CA 55.700 55.700 59.227 -3.527 RESID 115 (R): CB 30.600 30.600 29.420 1.180 RESID 115 (R): H 7.630 7.630 7.916 -0.286 RESID 116 (Q): N 116.670 116.670 117.261 -0.591 RESID 116 (Q): HA 4.480 4.480 4.055 0.425 RESID 116 (Q): CA 57.100 57.100 58.010 -0.909 RESID 116 (Q): CB 28.060 28.060 28.263 -0.203 RESID 116 (Q): H 7.980 7.980 7.260 0.720 RESID 117 (K): N 119.200 119.200 118.947 0.253 RESID 117 (K): HA 4.211 4.211 3.737 0.474 RESID 117 (K): CA 56.700 56.700 58.315 -1.615 RESID 117 (K): CB 32.100 32.100 31.570 0.530 RESID 117 (K): H 7.780 7.780 7.415 0.365 RESID 118 (A): N 122.740 122.740 119.954 2.786 RESID 118 (A): HA 4.179 4.179 3.809 0.370 RESID 118 (A): CA 52.100 52.100 53.221 -1.121 RESID 118 (A): CB 18.100 18.100 18.918 -0.818 RESID 118 (A): H 8.100 8.100 7.657 0.443 RESID 119 (S): N 115.840 115.840 112.699 3.141 RESID 119 (S): HA 4.210 4.210 4.841 -0.631 RESID 119 (S): CA 55.900 55.900 53.671 2.229 RESID 119 (S): CB 62.900 62.900 63.514 -0.614 RESID 119 (S): H 7.800 7.800 7.360 0.440 RESID 120 (P): CA 63.074 63.074 63.015 0.059 RESID 120 (P): CB 31.408 31.408 32.386 -0.978 RESID 121 (Q): N 120.800 120.800 126.800 -6.000 RESID 121 (Q): HA 4.350 4.350 4.085 0.265 RESID 121 (Q): CA 55.800 55.800 58.713 -2.913 RESID 121 (Q): CB 28.300 28.300 27.801 0.499 RESID 121 (Q): H 8.450 8.450 8.774 -0.324 RESID 122 (G): N 109.991 109.991 107.352 2.639 RESID 122 (G): CA 44.500 44.500 46.589 -2.089 RESID 122 (G): H 8.380 8.380 8.843 -0.463 RESID 123 (A): N 124.866 124.866 124.976 -0.110 RESID 123 (A): HA 4.280 4.280 4.246 0.034 RESID 123 (A): CA 52.440 52.440 54.967 -2.527 RESID 123 (A): CB 18.530 18.530 18.607 -0.077 RESID 123 (A): H 8.200 8.200 7.769 0.431 RESID 124 (E): N 120.000 120.000 118.002 1.998 RESID 124 (E): HA 4.265 4.265 4.117 0.148 RESID 124 (E): CA 56.533 56.533 58.302 -1.769 RESID 124 (E): CB 29.150 29.150 29.254 -0.104 RESID 124 (E): H 8.510 8.510 7.791 0.719 RESID 125 (L): N 122.740 122.740 122.968 -0.228 RESID 125 (L): HA 4.222 4.222 4.012 0.210 RESID 125 (L): CA 55.600 55.600 58.275 -2.675 RESID 125 (L): CB 41.500 41.500 41.800 -0.300 RESID 125 (L): H 8.110 8.110 8.643 -0.533 RESID 126 (Q): N 120.616 120.616 116.389 4.227 RESID 126 (Q): HA 4.140 4.140 4.028 0.112 RESID 126 (Q): CA 56.600 56.600 58.617 -2.018 RESID 126 (Q): CB 28.200 28.200 28.231 -0.031 RESID 126 (Q): H 8.190 8.190 8.210 -0.020 RESID 127 (E): N 121.221 121.221 120.714 0.507 RESID 127 (E): HA 4.480 4.480 4.107 0.373 RESID 127 (E): CA 57.800 57.800 59.062 -1.262 RESID 127 (E): CB 28.000 28.000 29.371 -1.371 RESID 127 (E): H 8.130 8.130 7.755 0.375 RESID 128 (S): N 117.960 117.960 116.343 1.617 RESID 128 (S): HA 4.140 4.140 4.408 -0.268 RESID 128 (S): CA 57.800 57.800 61.609 -3.809 RESID 128 (S): CB 63.860 63.860 63.210 0.650 RESID 128 (S): H 8.580 8.580 8.508 0.072 RESID 129 (A): N 132.300 132.300 124.100 8.200 RESID 129 (A): CA 53.505 53.505 54.421 -0.916 RESID 129 (A): CB 18.600 18.600 18.779 -0.179 RESID 129 (A): H 7.980 7.980 8.005 -0.025 RESID 130 (R): N 119.553 119.553 115.326 4.227 RESID 130 (R): HA 4.274 4.274 4.598 -0.324 RESID 130 (R): CA 55.300 55.300 55.706 -0.406 RESID 130 (R): CB 31.600 31.600 31.163 0.437 RESID 130 (R): H 8.150 8.150 7.405 0.745 RESID 131 (Q): N 117.960 117.960 118.364 -0.404 RESID 131 (Q): HA 4.350 4.350 4.471 -0.121 RESID 131 (Q): CA 56.066 56.066 56.379 -0.313 RESID 131 (Q): CB 29.000 29.000 30.084 -1.084 RESID 131 (Q): H 7.880 7.880 7.587 0.293 RESID 132 (K): N 121.357 121.357 122.283 -0.926 RESID 132 (K): HA 4.136 4.136 4.430 -0.294 RESID 132 (K): CA 56.800 56.800 56.868 -0.068 RESID 132 (K): CB 31.100 31.100 32.008 -0.908 RESID 132 (K): H 7.892 7.892 8.635 -0.743 RESID 133 (L): N 120.620 120.620 115.663 4.957 RESID 133 (L): HA 4.480 4.480 4.524 -0.044 RESID 133 (L): CA 53.900 53.900 55.272 -1.372 RESID 133 (L): CB 41.230 41.230 42.753 -1.523 RESID 133 (L): H 8.320 8.320 7.753 0.567 RESID 134 (Q): N 121.147 121.147 119.040 2.107 RESID 134 (Q): HA 4.222 4.222 4.543 -0.321 RESID 134 (Q): CA 56.146 56.146 55.295 0.851 RESID 134 (Q): CB 31.813 31.813 31.067 0.746 RESID 134 (Q): H 7.870 7.870 7.889 -0.019 RESID 135 (E): N 121.678 121.678 124.664 -2.986 RESID 135 (E): HA 4.136 4.136 4.387 -0.251 RESID 135 (E): CA 55.904 55.904 57.215 -1.312 RESID 135 (E): CB 28.953 28.953 28.097 0.856 RESID 135 (E): H 7.892 7.892 8.774 -0.882 RESID 136 (L): N 121.357 121.357 120.860 0.497 RESID 136 (L): HA 4.351 4.351 4.596 -0.245 RESID 136 (L): CA 54.765 54.765 53.128 1.637 RESID 136 (L): CB 41.823 41.823 45.726 -3.903 RESID 136 (L): H 7.962 7.962 7.880 0.082 RESID 137 (Q): N 124.866 124.866 119.113 5.753 RESID 137 (Q): HA 4.222 4.222 4.576 -0.354 RESID 137 (Q): CA 56.300 56.300 54.896 1.404 RESID 137 (Q): CB 28.000 28.000 30.042 -2.042 RESID 137 (Q): H 7.938 7.938 8.407 -0.469 RESID 138 (G): N 111.054 111.054 111.027 0.027 RESID 138 (G): CA 44.800 44.800 45.917 -1.117 RESID 138 (G): H 8.410 8.410 8.577 -0.167 RESID 139 (R): N 116.366 116.366 121.224 -4.858 RESID 139 (R): HA 4.230 4.230 4.532 -0.302 RESID 139 (R): CA 56.300 56.300 56.005 0.295 RESID 139 (R): CB 28.700 28.700 30.922 -2.222 RESID 139 (R): H 8.080 8.080 8.485 -0.405 RESID 140 (L): N 126.460 126.460 118.184 8.276 RESID 140 (L): HA 4.220 4.220 3.920 0.300 RESID 140 (L): CA 56.500 56.500 56.304 0.196 RESID 140 (L): CB 41.496 41.496 41.184 0.312 RESID 140 (L): H 7.740 7.740 8.148 -0.408 RESID 141 (S): N 119.190 119.190 115.449 3.741 RESID 141 (S): HA 4.390 4.390 4.456 -0.066 RESID 141 (S): CA 56.384 56.384 58.260 -1.876 RESID 141 (S): CB 62.996 62.996 63.669 -0.673 RESID 141 (S): H 8.430 8.430 7.976 0.454 RESID 142 (P): CA 64.840 64.840 64.681 0.159 RESID 142 (P): CB 31.345 31.345 31.740 -0.395 RESID 143 (V): N 116.900 116.900 116.195 0.705 RESID 143 (V): HA 4.100 4.100 4.221 -0.121 RESID 143 (V): CA 63.800 63.800 62.930 0.870 RESID 143 (V): CB 31.400 31.400 30.112 1.288 RESID 143 (V): H 7.780 7.780 7.599 0.181 RESID 144 (A): N 125.700 125.700 121.929 3.771 RESID 144 (A): HA 4.390 4.390 4.077 0.313 RESID 144 (A): CA 54.200 54.200 55.155 -0.955 RESID 144 (A): CB 18.361 18.361 18.193 0.168 RESID 144 (A): H 7.970 7.970 7.694 0.276 RESID 145 (E): N 120.000 120.000 119.060 0.940 RESID 145 (E): HA 3.920 3.920 3.972 -0.052 RESID 145 (E): CA 59.400 59.400 59.623 -0.223 RESID 145 (E): CB 28.400 28.400 29.115 -0.715 RESID 145 (E): H 8.600 8.600 7.776 0.824 RESID 146 (E): N 119.022 119.022 118.530 0.492 RESID 146 (E): HA 4.050 4.050 4.117 -0.067 RESID 146 (E): CA 58.422 58.422 58.616 -0.194 RESID 146 (E): CB 28.172 28.172 28.709 -0.537 RESID 146 (E): H 8.070 8.070 8.405 -0.335 RESID 147 (F): N 117.023 117.023 122.281 -5.258 RESID 147 (F): HA 4.523 4.523 4.249 0.274 RESID 147 (F): CA 58.592 58.592 61.152 -2.560 RESID 147 (F): CB 40.344 40.344 39.515 0.829 RESID 147 (F): H 8.161 8.161 8.500 -0.339 RESID 148 (R): N 120.085 120.085 120.166 -0.081 RESID 148 (R): HA 4.136 4.136 4.043 0.093 RESID 148 (R): CA 57.700 57.700 58.901 -1.201 RESID 148 (R): CB 30.400 30.400 29.867 0.533 RESID 148 (R): H 8.325 8.325 8.160 0.165 RESID 149 (D): N 118.530 118.530 119.346 -0.816 RESID 149 (D): HA 4.310 4.310 4.415 -0.105 RESID 149 (D): CA 54.600 54.600 57.024 -2.424 RESID 149 (D): CB 41.000 41.000 40.614 0.386 RESID 149 (D): H 8.270 8.270 8.338 -0.068 RESID 150 (R): N 126.460 126.460 118.411 8.049 RESID 150 (R): HA 4.180 4.180 4.077 0.103 RESID 150 (R): CA 56.850 56.850 57.852 -1.002 RESID 150 (R): CB 30.451 30.451 29.805 0.646 RESID 150 (R): H 7.860 7.860 7.614 0.246 RESID 152 (R): CA 55.764 55.764 59.078 -3.314 RESID 152 (R): CB 30.014 30.014 29.904 0.110 RESID 153 (T): N 115.832 115.832 115.773 0.059 RESID 153 (T): HA 4.350 4.350 3.965 0.385 RESID 153 (T): CA 61.200 61.200 67.087 -5.887 RESID 153 (T): CB 69.400 69.400 68.642 0.758 RESID 153 (T): H 8.170 8.170 7.974 0.196 RESID 154 (H): N 129.120 129.120 122.243 6.877 RESID 154 (H): HA 4.650 4.650 4.475 0.175 RESID 154 (H): CA 56.800 56.800 58.405 -1.605 RESID 154 (H): CB 30.400 30.400 29.529 0.871 RESID 154 (H): H 7.950 7.950 8.114 -0.164 RESID 155 (V): N 120.620 120.620 118.143 2.477 RESID 155 (V): HA 4.012 4.012 3.357 0.655 RESID 155 (V): CA 62.300 62.300 65.864 -3.564 RESID 155 (V): CB 31.600 31.600 30.710 0.890 RESID 155 (V): H 7.910 7.910 7.296 0.614 RESID 156 (D): N 121.147 121.147 121.007 0.140 RESID 156 (D): HA 4.440 4.440 4.277 0.163 RESID 156 (D): CA 57.384 57.384 57.628 -0.244 RESID 156 (D): CB 40.140 40.140 40.834 -0.694 RESID 156 (D): H 8.100 8.100 8.598 -0.498 RESID 157 (S): N 116.366 116.366 116.059 0.307 RESID 157 (S): HA 4.220 4.220 4.141 0.079 RESID 157 (S): CA 61.500 61.500 62.105 -0.605 RESID 157 (S): CB 62.500 62.500 63.272 -0.772 RESID 157 (S): H 8.700 8.700 7.888 0.812 RESID 158 (L): N 123.272 123.272 122.400 0.872 RESID 158 (L): HA 4.520 4.520 4.257 0.263 RESID 158 (L): CA 57.140 57.140 58.082 -0.942 RESID 158 (L): CB 40.900 40.900 41.853 -0.953 RESID 158 (L): H 7.790 7.790 7.782 0.008 RESID 159 (R): N 119.553 119.553 116.209 3.344 RESID 159 (R): HA 4.530 4.530 4.126 0.404 RESID 159 (R): CA 56.800 56.800 58.926 -2.127 RESID 159 (R): CB 29.000 29.000 30.040 -1.040 RESID 159 (R): H 8.650 8.650 8.074 0.576 RESID 160 (T): N 115.304 115.304 115.047 0.257 RESID 160 (T): HA 3.880 3.880 4.074 -0.194 RESID 160 (T): CA 65.300 65.300 66.021 -0.721 RESID 160 (T): CB 68.900 68.900 68.495 0.405 RESID 160 (T): H 8.100 8.100 7.473 0.627 RESID 161 (Q): N 122.440 122.440 118.664 3.776 RESID 161 (Q): HA 4.220 4.220 4.324 -0.104 RESID 161 (Q): CA 56.900 56.900 57.928 -1.028 RESID 161 (Q): CB 26.160 26.160 28.873 -2.713 RESID 161 (Q): H 8.070 8.070 8.026 0.044 RESID 162 (L): N 115.398 115.398 121.500 -6.102 RESID 162 (L): HA 4.220 4.220 4.452 -0.232 RESID 162 (L): CA 56.500 56.500 55.785 0.715 RESID 162 (L): CB 41.000 41.000 40.641 0.359 RESID 162 (L): H 7.980 7.980 7.823 0.157 RESID 163 (A): N 122.210 122.210 123.237 -1.027 RESID 163 (A): HA 4.260 4.260 4.054 0.206 RESID 163 (A): CA 56.560 56.560 57.128 -0.568 RESID 163 (A): CB 15.000 15.000 16.052 -1.052 RESID 163 (A): H 7.460 7.460 8.307 -0.847 RESID 164 (P): CA 62.800 62.800 65.837 -3.037 RESID 164 (P): CB 31.500 31.500 31.203 0.297 RESID 165 (H): N 120.080 120.080 117.285 2.795 RESID 165 (H): HA 4.390 4.390 4.271 0.119 RESID 165 (H): CA 56.000 56.000 59.778 -3.778 RESID 165 (H): CB 28.400 28.400 29.635 -1.235 RESID 165 (H): H 8.060 8.060 7.800 0.260 RESID 166 (S): N 116.366 116.366 114.814 1.552 RESID 166 (S): HA 4.300 4.300 4.238 0.062 RESID 166 (S): CA 61.200 61.200 62.203 -1.003 RESID 166 (S): CB 63.000 63.000 63.152 -0.152 RESID 166 (S): H 8.040 8.040 8.364 -0.324 RESID 167 (E): N 121.678 121.678 121.312 0.366 RESID 167 (E): HA 3.922 3.922 4.075 -0.153 RESID 167 (E): CA 62.800 62.800 59.465 3.335 RESID 167 (E): CB 31.100 31.100 29.494 1.606 RESID 167 (E): H 7.760 7.760 7.707 0.053 RESID 168 (Q): N 121.147 121.147 119.237 1.910 RESID 168 (Q): HA 4.320 4.320 4.213 0.107 RESID 168 (Q): CA 55.300 55.300 58.629 -3.329 RESID 168 (Q): CB 28.200 28.200 28.914 -0.714 RESID 168 (Q): H 8.450 8.450 8.466 -0.016 RESID 170 (R): CA 58.370 58.370 59.648 -1.278 RESID 170 (R): CB 28.900 28.900 30.203 -1.304 RESID 171 (E): N 117.960 117.960 119.650 -1.690 RESID 171 (E): HA 4.140 4.140 4.127 0.013 RESID 171 (E): CA 57.300 57.300 59.812 -2.512 RESID 171 (E): CB 29.200 29.200 29.861 -0.661 RESID 171 (E): H 7.730 7.730 7.744 -0.014 RESID 172 (S): N 116.366 116.366 116.644 -0.278 RESID 172 (S): HA 4.270 4.270 4.208 0.062 RESID 172 (S): CA 58.000 58.000 62.418 -4.418 RESID 172 (S): CB 63.000 63.000 62.770 0.230 RESID 172 (S): H 8.320 8.320 8.538 -0.218 RESID 173 (L): N 124.866 124.866 122.258 2.608 RESID 173 (L): HA 4.352 4.352 4.088 0.264 RESID 173 (L): CA 54.540 54.540 57.558 -3.018 RESID 173 (L): CB 41.400 41.400 41.331 0.069 RESID 173 (L): H 8.260 8.260 7.811 0.449 RESID 174 (A): N 126.460 126.460 121.069 5.391 RESID 174 (A): HA 4.270 4.270 3.874 0.396 RESID 174 (A): CA 55.400 55.400 54.811 0.589 RESID 174 (A): CB 17.200 17.200 18.104 -0.904 RESID 174 (A): H 8.210 8.210 7.473 0.737 RESID 175 (Q): N 117.430 117.430 118.182 -0.752 RESID 175 (Q): HA 4.060 4.060 4.031 0.029 RESID 175 (Q): CA 58.600 58.600 58.213 0.387 RESID 175 (Q): CB 27.400 27.400 28.668 -1.268 RESID 175 (Q): H 8.450 8.450 8.079 0.371 RESID 176 (R): N 119.550 119.550 121.501 -1.951 RESID 176 (R): HA 4.180 4.180 3.883 0.297 RESID 176 (R): CA 56.900 56.900 59.954 -3.054 RESID 176 (R): CB 29.300 29.300 30.200 -0.900 RESID 176 (R): H 8.070 8.070 8.264 -0.194 RESID 177 (L): N 115.840 115.840 116.274 -0.434 RESID 177 (L): HA 4.180 4.180 3.880 0.300 RESID 177 (L): CA 56.900 56.900 57.904 -1.004 RESID 177 (L): CB 40.100 40.100 40.928 -0.828 RESID 177 (L): H 8.330 8.330 7.467 0.863 RESID 178 (A): N 121.220 121.220 120.871 0.349 RESID 178 (A): HA 3.880 3.880 3.969 -0.089 RESID 178 (A): CA 54.600 54.600 54.779 -0.179 RESID 178 (A): CB 16.900 16.900 17.914 -1.014 RESID 178 (A): H 8.570 8.570 7.666 0.904 RESID 179 (E): N 118.490 118.490 119.738 -1.248 RESID 179 (E): HA 4.180 4.180 4.085 0.095 RESID 179 (E): CA 56.600 56.600 58.903 -2.303 RESID 179 (E): CB 29.000 29.000 29.477 -0.477 RESID 179 (E): H 7.680 7.680 7.870 -0.190 RESID 180 (L): N 117.730 117.730 116.987 0.743 RESID 180 (L): HA 4.265 4.265 4.134 0.131 RESID 180 (L): CA 55.020 55.020 56.613 -1.593 RESID 180 (L): CB 41.100 41.100 41.705 -0.605 RESID 180 (L): H 7.680 7.680 7.321 0.359 RESID 181 (K): N 117.400 117.400 117.679 -0.279 RESID 181 (K): HA 4.480 4.480 3.961 0.519 RESID 181 (K): CA 61.900 61.900 58.191 3.709 RESID 181 (K): CB 31.800 31.800 32.729 -0.929 RESID 181 (K): H 7.510 7.510 7.644 -0.134 RESID 182 (S): N 114.010 114.010 112.217 1.793 RESID 182 (S): HA 4.350 4.350 4.292 0.058 RESID 182 (S): CA 58.000 58.000 59.697 -1.697 RESID 182 (S): CB 63.300 63.300 64.073 -0.773 RESID 182 (S): H 7.920 7.920 7.916 0.004 RESID 183 (N): N 123.040 123.040 119.276 3.764 RESID 183 (N): HA 4.310 4.310 4.656 -0.346 RESID 183 (N): CA 55.115 55.115 53.074 2.042 RESID 183 (N): CB 37.838 37.838 38.207 -0.369 RESID 183 (N): H 8.250 8.250 7.710 0.540 RESID 184 (P): CA 63.180 63.180 64.489 -1.309 RESID 184 (P): CB 31.400 31.400 32.338 -0.938 RESID 185 (T): N 114.240 114.240 110.286 3.954 RESID 185 (T): HA 4.270 4.270 4.503 -0.233 RESID 185 (T): CA 61.200 61.200 61.093 0.107 RESID 185 (T): CB 69.100 69.100 71.035 -1.935 RESID 185 (T): H 8.150 8.150 7.592 0.558 RESID 186 (L): N 123.270 123.270 118.592 4.678 RESID 186 (L): HA 4.350 4.350 4.719 -0.369 RESID 186 (L): CA 55.000 55.000 54.877 0.123 RESID 186 (L): CB 41.000 41.000 44.192 -3.192 RESID 186 (L): H 8.430 8.430 7.992 0.438 RESID 187 (N): N 119.020 119.020 121.868 -2.848 RESID 187 (N): HA 4.530 4.530 4.878 -0.348 RESID 187 (N): CA 53.400 53.400 53.041 0.359 RESID 187 (N): CB 37.900 37.900 40.494 -2.594 RESID 187 (N): H 8.370 8.370 8.544 -0.174 RESID 188 (E): N 123.270 123.270 120.667 2.603 RESID 188 (E): HA 4.000 4.000 4.494 -0.494 RESID 188 (E): CA 61.700 61.700 55.893 5.807 RESID 188 (E): CB 32.100 32.100 30.722 1.378 RESID 188 (E): H 7.870 7.870 8.605 -0.735 RESID 189 (Y): N 122.210 122.210 123.408 -1.198 RESID 189 (Y): HA 4.440 4.440 4.353 0.087 RESID 189 (Y): CA 57.120 57.120 57.387 -0.267 RESID 189 (Y): CB 40.000 40.000 36.089 3.911 RESID 189 (Y): H 8.590 8.590 8.197 0.393 RESID 190 (H): N 124.866 124.866 118.028 6.838 RESID 190 (H): HA 4.780 4.780 4.262 0.518 RESID 190 (H): CA 56.000 56.000 57.446 -1.446 RESID 190 (H): CB 29.400 29.400 28.405 0.995 RESID 190 (H): H 8.420 8.420 8.337 0.083 RESID 191 (S): N 117.429 117.429 110.007 7.422 RESID 191 (S): HA 4.140 4.140 4.294 -0.154 RESID 191 (S): CA 58.140 58.140 60.046 -1.906 RESID 191 (S): CB 63.140 63.140 62.444 0.696 RESID 191 (S): H 8.270 8.270 8.768 -0.498 RESID 192 (S): N 124.335 124.335 114.663 9.672 RESID 192 (S): HA 4.730 4.730 4.296 0.434 RESID 192 (S): CA 59.020 59.020 60.126 -1.106 RESID 192 (S): CB 63.000 63.000 63.525 -0.525 RESID 192 (S): H 8.010 8.010 8.170 -0.160 RESID 193 (A): N 125.930 125.930 126.217 -0.287 RESID 193 (A): HA 4.310 4.310 4.034 0.276 RESID 193 (A): CA 52.300 52.300 52.746 -0.446 RESID 193 (A): CB 18.000 18.000 17.287 0.713 RESID 193 (A): H 8.100 8.100 8.443 -0.343 RESID 194 (K): N 126.460 126.460 116.475 9.985 RESID 194 (K): HA 4.220 4.220 3.994 0.226 RESID 194 (K): CA 56.600 56.600 56.501 0.099 RESID 194 (K): CB 33.000 33.000 31.919 1.081 RESID 194 (K): H 7.860 7.860 8.217 -0.357 RESID 195 (S): N 117.429 117.429 110.979 6.450 RESID 195 (S): HA 4.430 4.430 4.256 0.174 RESID 195 (S): CA 58.499 58.499 59.152 -0.653 RESID 195 (S): CB 63.129 63.129 61.977 1.152 RESID 195 (S): H 8.240 8.240 8.690 -0.450 RESID 196 (H): N 122.440 122.440 119.325 3.115 RESID 196 (H): HA 4.222 4.222 4.214 0.008 RESID 196 (H): CA 55.743 55.743 59.337 -3.594 RESID 196 (H): CB 28.566 28.566 29.818 -1.252 RESID 196 (H): H 8.044 8.044 8.900 -0.856 RESID 197 (L): N 117.429 117.429 119.318 -1.889 RESID 197 (L): HA 4.179 4.179 4.122 0.057 RESID 197 (L): CA 54.540 54.540 58.193 -3.652 RESID 197 (L): CB 40.040 40.040 41.890 -1.850 RESID 197 (L): H 8.044 8.044 8.381 -0.337 RESID 198 (K): N 117.430 117.430 119.130 -1.700 RESID 198 (K): HA 4.140 4.140 4.039 0.101 RESID 198 (K): CA 57.600 57.600 59.143 -1.543 RESID 198 (K): CB 32.000 32.000 31.853 0.147 RESID 198 (K): H 7.510 7.510 7.815 -0.305 RESID 199 (S): N 114.315 114.315 115.760 -1.445 RESID 199 (S): HA 4.310 4.310 4.131 0.179 RESID 199 (S): CA 62.000 62.000 61.548 0.452 RESID 199 (S): CB 63.600 63.600 63.057 0.543 RESID 199 (S): H 7.930 7.930 8.358 -0.428 RESID 200 (L): N 124.335 124.335 121.759 2.576 RESID 200 (L): HA 4.260 4.260 4.221 0.039 RESID 200 (L): CA 55.200 55.200 57.414 -2.214 RESID 200 (L): CB 41.200 41.200 41.887 -0.687 RESID 200 (L): H 8.170 8.170 7.644 0.526 RESID 201 (G): N 109.990 109.990 106.346 3.644 RESID 201 (G): CA 44.700 44.700 46.946 -2.246 RESID 201 (G): H 8.290 8.290 7.808 0.482 RESID 202 (E): N 126.460 126.460 118.544 7.916 RESID 202 (E): HA 4.220 4.220 4.285 -0.065 RESID 202 (E): CA 56.600 56.600 57.567 -0.967 RESID 202 (E): CB 32.800 32.800 29.762 3.038 RESID 202 (E): H 7.750 7.750 7.712 0.038 RESID 203 (K): CA 55.775 55.775 54.869 0.906 RESID 203 (K): CB 32.283 32.283 32.683 -0.400 RESID 204 (A): N 125.390 125.390 121.731 3.659 RESID 204 (A): HA 4.310 4.310 4.577 -0.267 RESID 204 (A): CA 52.000 52.000 51.066 0.934 RESID 204 (A): CB 18.400 18.400 19.968 -1.568 RESID 204 (A): H 8.180 8.180 7.361 0.819 RESID 205 (R): N 121.150 121.150 118.355 2.795 RESID 205 (R): HA 4.270 4.270 4.079 0.191 RESID 205 (R): CA 56.384 56.384 56.910 -0.526 RESID 205 (R): CB 29.193 29.193 29.070 0.124 RESID 205 (R): H 8.350 8.350 8.319 0.031 RESID 206 (P): CA 62.600 62.600 64.904 -2.304 RESID 206 (P): CB 31.400 31.400 31.846 -0.446 RESID 207 (A): N 125.400 125.400 120.018 5.382 RESID 207 (A): HA 4.308 4.308 4.228 0.080 RESID 207 (A): CA 51.700 51.700 54.041 -2.341 RESID 207 (A): CB 18.200 18.200 18.422 -0.222 RESID 207 (A): H 8.400 8.400 8.124 0.276 RESID 208 (L): N 121.680 121.680 118.111 3.569 RESID 208 (L): HA 4.480 4.480 4.320 0.160 RESID 208 (L): CA 55.100 55.100 56.316 -1.216 RESID 208 (L): CB 41.200 41.200 42.606 -1.406 RESID 208 (L): H 8.180 8.180 7.648 0.532 RESID 209 (E): N 121.147 121.147 120.700 0.447 RESID 209 (E): HA 4.180 4.180 3.944 0.236 RESID 209 (E): CA 56.477 56.477 59.720 -3.243 RESID 209 (E): CB 29.250 29.250 28.474 0.776 RESID 209 (E): H 8.380 8.380 8.071 0.309 RESID 210 (D): N 121.147 121.147 119.239 1.908 RESID 210 (D): HA 4.260 4.260 4.634 -0.374 RESID 210 (D): CA 55.000 55.000 56.879 -1.879 RESID 210 (D): CB 37.200 37.200 40.674 -3.474 RESID 210 (D): H 8.280 8.280 8.332 -0.052 RESID 211 (L): N 122.210 122.210 119.030 3.180 RESID 211 (L): HA 4.220 4.220 4.087 0.133 RESID 211 (L): CA 57.400 57.400 56.469 0.931 RESID 211 (L): CB 39.430 39.430 41.517 -2.087 RESID 211 (L): H 8.640 8.640 7.596 1.044 RESID 212 (R): N 119.550 119.550 120.288 -0.738 RESID 212 (R): HA 4.220 4.220 3.981 0.239 RESID 212 (R): CA 57.400 57.400 59.096 -1.696 RESID 212 (R): CB 29.600 29.600 30.418 -0.818 RESID 212 (R): H 7.910 7.910 8.017 -0.107 RESID 213 (H): CA 56.200 56.200 56.799 -0.599 RESID 213 (H): CB 31.900 31.900 30.386 1.514 RESID 214 (S): N 116.366 116.366 116.818 -0.452 RESID 214 (S): HA 4.265 4.265 4.511 -0.246 RESID 214 (S): CA 61.100 61.100 57.581 3.519 RESID 214 (S): CB 63.100 63.100 62.044 1.056 RESID 214 (S): H 8.140 8.140 7.055 1.085 RESID 215 (L): N 130.565 130.565 121.181 9.384 RESID 215 (L): HA 4.730 4.730 4.872 -0.142 RESID 215 (L): CA 54.900 54.900 54.185 0.715 RESID 215 (L): CB 42.000 42.000 45.171 -3.171 RESID 215 (L): H 7.890 7.890 7.627 0.263 N HA C CA CB H RESID 3 (P): ----- ----- ----- -1.026 1.402 ----- RESID 4 (Q): -0.017 -0.124 ----- -0.144 -2.118 0.283 RESID 5 (S): 3.715 0.707 ----- 0.716 -0.597 -0.046 RESID 6 (Q): 1.993 ----- ----- -1.724 -0.165 0.417 RESID 7 (W): 0.405 0.058 ----- -0.856 -0.304 -0.696 RESID 8 (D): 1.672 0.131 ----- -0.177 -1.852 1.050 RESID 9 (K): -0.116 -0.016 ----- -0.388 -0.483 0.666 RESID 10 (V): 2.452 -0.380 ----- -1.060 -0.057 -1.114 RESID 11 (K): 3.093 -0.035 ----- 0.121 -0.862 0.924 RESID 12 (D): -0.772 -0.276 ----- -0.059 -1.101 -0.099 RESID 13 (F): -2.183 0.484 ----- -1.696 0.666 -0.079 RESID 14 (A): -0.405 0.267 ----- -0.188 -0.701 1.341 RESID 15 (N): 4.097 0.118 ----- 1.001 -0.103 1.402 RESID 16 (V): -4.673 -0.037 ----- -3.213 0.059 0.386 RESID 17 (Y): -6.055 0.431 ----- -1.852 1.840 -0.266 RESID 18 (V): -6.374 0.834 ----- -3.018 -0.221 0.794 RESID 19 (D): 3.325 0.198 ----- -0.803 -2.113 0.770 RESID 20 (A): -4.289 -0.007 ----- -1.283 -0.136 -0.971 RESID 21 (V): 0.781 -0.097 ----- 0.871 -0.757 -0.287 RESID 22 (K): 0.553 0.192 ----- -0.046 -0.861 -0.097 RESID 23 (D): 2.183 0.083 ----- -0.906 -2.022 0.939 RESID 24 (S): 3.639 0.220 ----- 1.101 0.275 -0.087 RESID 25 (G): -2.564 ----- ----- -2.301 ----- -0.170 RESID 26 (R): 2.608 0.159 ----- -4.584 -1.607 0.446 RESID 27 (D): 2.680 -0.328 ----- 1.147 -1.236 0.178 RESID 28 (Y): -0.835 -0.315 ----- -2.358 -0.470 -0.247 RESID 29 (V): 4.783 0.460 ----- 1.674 -0.492 0.053 RESID 30 (S): 1.144 -0.117 ----- -0.570 -0.752 1.345 RESID 31 (Q): -0.052 0.099 ----- -0.250 -0.727 0.293 RESID 32 (F): -2.208 0.096 ----- -0.278 -1.675 -0.346 RESID 33 (E): 4.099 1.218 ----- 0.445 0.197 0.484 RESID 34 (S): -3.547 0.063 ----- -2.259 0.423 0.532 RESID 35 (S): 1.272 0.260 ----- -3.625 1.632 -0.785 RESID 36 (S): -2.593 0.246 ----- -3.215 0.601 0.586 RESID 37 (L): 0.094 0.145 ----- -0.663 -0.610 0.896 RESID 38 (G): 3.772 ----- ----- -0.262 ----- -0.794 RESID 39 (Q): -1.518 0.029 ----- -1.423 0.288 0.474 RESID 40 (Q): -0.349 -0.072 ----- -1.052 0.326 -0.060 RESID 41 (L): -5.086 0.248 ----- -2.734 -0.245 0.114 RESID 42 (N): -1.667 0.060 ----- -2.752 -1.632 0.066 RESID 43 (L): -2.163 0.116 ----- -2.353 -0.148 1.688 RESID 44 (N): 2.532 0.053 ----- -3.686 -2.330 0.898 RESID 45 (L): 1.069 -0.169 ----- -2.341 -0.402 1.209 RESID 46 (L): -2.579 0.144 ----- -3.202 -2.600 1.233 RESID 47 (E): 3.457 0.086 ----- -1.589 -0.554 -0.606 RESID 48 (N): -1.034 -0.165 ----- -2.360 0.055 -0.093 RESID 49 (W): 0.135 -0.248 ----- -3.570 -1.917 0.486 RESID 50 (D): 7.523 0.304 ----- -2.332 -1.097 0.832 RESID 51 (T): 5.690 -0.148 ----- 0.421 -1.238 0.015 RESID 52 (L): 1.810 0.182 ----- -1.426 -0.154 -0.165 RESID 53 (G): -0.954 ----- ----- -0.068 ----- 0.413 RESID 54 (S): -2.981 -0.121 ----- -2.075 -0.634 0.069 RESID 55 (T): -3.703 -0.558 ----- 0.498 -0.809 0.057 RESID 56 (V): 5.874 -0.768 ----- 6.085 -1.237 0.109 RESID 57 (S): 0.836 -0.026 ----- -0.001 -0.484 -0.769 RESID 58 (Q): 14.275 -0.145 ----- -0.562 0.121 -0.073 RESID 59 (L): 2.568 0.196 ----- -3.339 0.181 -0.180 RESID 60 (Q): 1.644 0.168 ----- -3.245 -0.345 -0.321 RESID 61 (E): 1.986 0.232 ----- -2.409 -0.916 0.082 RESID 62 (R): 1.022 -0.060 ----- -0.225 -1.025 -0.631 RESID 63 (L): -2.012 0.022 ----- -1.167 -0.238 0.530 RESID 64 (G): -3.403 ----- ----- -3.898 ----- -1.153 RESID 65 (P): ----- ----- ----- -1.972 -0.103 ----- RESID 66 (L): 4.026 0.447 ----- -5.622 2.262 0.610 RESID 67 (T): -0.886 0.445 ----- -6.787 2.566 -0.181 RESID 68 (R): 0.332 0.239 ----- -0.534 -0.967 1.445 RESID 69 (D): -3.585 -0.079 ----- -2.553 -1.162 0.278 RESID 70 (F): 0.743 0.112 ----- 1.376 0.394 0.259 RESID 71 (W): -2.314 0.770 ----- -3.492 -0.627 -0.110 RESID 72 (D): 3.861 0.900 ----- -1.379 -0.413 0.600 RESID 73 (N): -1.263 -0.161 ----- -2.133 1.080 0.002 RESID 74 (L): 3.629 -0.060 ----- -3.083 -0.832 -0.074 RESID 75 (E): 0.794 0.199 ----- -0.949 -0.374 0.371 RESID 76 (K): -0.715 -0.010 ----- -0.423 0.020 0.316 RESID 77 (E): -3.329 0.325 ----- -5.385 -1.060 0.461 RESID 78 (T): 7.864 0.502 ----- 1.647 0.787 -0.761 RESID 79 (D): -1.842 0.113 ----- 0.200 -1.494 1.124 RESID 80 (W): 1.770 -0.069 ----- -1.131 -3.338 -0.195 RESID 81 (V): 1.458 0.392 ----- -5.117 -1.873 -0.788 RESID 82 (R): -0.723 0.504 ----- -0.936 -0.284 -1.411 RESID 83 (Q): -0.219 0.215 ----- -2.836 0.373 0.220 RESID 84 (E): 0.336 0.144 ----- -0.676 -0.471 -0.480 RESID 85 (M): -2.841 0.278 ----- -4.301 0.862 0.741 RESID 86 (N): 2.522 0.096 ----- -0.427 -0.882 0.815 RESID 87 (K): -0.288 0.206 ----- -0.345 -1.214 -0.316 RESID 88 (D): 1.970 0.097 ----- -0.460 -1.157 -0.659 RESID 89 (L): 2.991 0.513 ----- -1.578 -1.173 1.426 RESID 90 (E): 1.942 -0.097 ----- 0.639 -1.065 0.389 RESID 91 (E): -0.922 -0.020 ----- -0.650 -1.346 -0.659 RESID 92 (V): 6.550 -0.124 ----- -0.397 -2.888 0.120 RESID 93 (K): 2.404 -0.340 ----- 1.153 -0.609 1.281 RESID 94 (Q): 1.164 -0.280 ----- 0.051 -0.789 -0.369 RESID 95 (K): -0.561 -0.076 ----- -0.584 -1.317 -0.076 RESID 96 (V): -6.426 0.581 ----- -4.241 0.185 0.214 RESID 97 (Q): 2.077 0.026 ----- 0.619 -1.736 -0.971 RESID 98 (P): ----- ----- ----- 2.167 -2.018 ----- RESID 99 (Y): 0.392 0.279 ----- 0.036 0.393 -0.950 RESID 100 (L): -1.151 -0.617 ----- 2.144 -1.603 -0.695 RESID 101 (D): 2.069 -0.724 ----- 3.630 -0.901 0.471 RESID 102 (E): -0.206 0.220 ----- -0.037 1.654 -0.423 RESID 103 (F): 5.046 0.279 ----- -3.583 1.135 0.990 RESID 104 (Q): 5.458 0.103 ----- -2.878 0.989 -0.400 RESID 105 (K): -1.625 0.140 ----- -2.118 -0.190 -0.733 RESID 106 (K): -2.371 0.022 ----- -1.373 0.206 -0.264 RESID 107 (W): -0.966 0.048 ----- -5.486 -0.946 0.672 RESID 108 (K): 0.213 0.559 ----- -0.999 -1.681 -0.360 RESID 109 (E): -0.033 -0.074 ----- -1.278 -0.658 0.216 RESID 110 (D): 1.383 -0.115 ----- 0.201 -0.554 -0.189 RESID 111 (V): 6.194 ----- ----- -0.134 -0.052 1.482 RESID 112 (E): -0.403 0.183 ----- -1.018 -1.610 0.340 RESID 113 (L): 2.353 0.637 ----- -3.871 0.363 0.344 RESID 114 (Y): 0.457 0.523 ----- -4.926 -0.728 0.064 RESID 115 (R): 0.741 0.953 ----- -3.527 1.180 -0.286 RESID 116 (Q): -0.591 0.425 ----- -0.909 -0.203 0.720 RESID 117 (K): 0.253 0.474 ----- -1.615 0.530 0.365 RESID 118 (A): 2.786 0.370 ----- -1.121 -0.818 0.443 RESID 119 (S): 3.141 -0.631 ----- 2.229 -0.614 0.440 RESID 120 (P): ----- ----- ----- 0.059 -0.978 ----- RESID 121 (Q): -6.000 0.265 ----- -2.913 0.499 -0.324 RESID 122 (G): 2.639 ----- ----- -2.089 ----- -0.463 RESID 123 (A): -0.110 0.034 ----- -2.527 -0.077 0.431 RESID 124 (E): 1.998 0.148 ----- -1.769 -0.104 0.719 RESID 125 (L): -0.228 0.210 ----- -2.675 -0.300 -0.533 RESID 126 (Q): 4.227 0.112 ----- -2.018 -0.031 -0.020 RESID 127 (E): 0.507 0.373 ----- -1.262 -1.371 0.375 RESID 128 (S): 1.617 -0.268 ----- -3.809 0.650 0.072 RESID 129 (A): 8.200 ----- ----- -0.916 -0.179 -0.025 RESID 130 (R): 4.227 -0.324 ----- -0.406 0.437 0.745 RESID 131 (Q): -0.404 -0.121 ----- -0.313 -1.084 0.293 RESID 132 (K): -0.926 -0.294 ----- -0.068 -0.908 -0.743 RESID 133 (L): 4.957 -0.044 ----- -1.372 -1.523 0.567 RESID 134 (Q): 2.107 -0.321 ----- 0.851 0.746 -0.019 RESID 135 (E): -2.986 -0.251 ----- -1.312 0.856 -0.882 RESID 136 (L): 0.497 -0.245 ----- 1.637 -3.903 0.082 RESID 137 (Q): 5.753 -0.354 ----- 1.404 -2.042 -0.469 RESID 138 (G): 0.027 ----- ----- -1.117 ----- -0.167 RESID 139 (R): -4.858 -0.302 ----- 0.295 -2.222 -0.405 RESID 140 (L): 8.276 0.300 ----- 0.196 0.312 -0.408 RESID 141 (S): 3.741 -0.066 ----- -1.876 -0.673 0.454 RESID 142 (P): ----- ----- ----- 0.159 -0.395 ----- RESID 143 (V): 0.705 -0.121 ----- 0.870 1.288 0.181 RESID 144 (A): 3.771 0.313 ----- -0.955 0.168 0.276 RESID 145 (E): 0.940 -0.052 ----- -0.223 -0.715 0.824 RESID 146 (E): 0.492 -0.067 ----- -0.194 -0.537 -0.335 RESID 147 (F): -5.258 0.274 ----- -2.560 0.829 -0.339 RESID 148 (R): -0.081 0.093 ----- -1.201 0.533 0.165 RESID 149 (D): -0.816 -0.105 ----- -2.424 0.386 -0.068 RESID 150 (R): 8.049 0.103 ----- -1.002 0.646 0.246 RESID 152 (R): ----- ----- ----- -3.314 0.110 ----- RESID 153 (T): 0.059 0.385 ----- -5.887 0.758 0.196 RESID 154 (H): 6.877 0.175 ----- -1.605 0.871 -0.164 RESID 155 (V): 2.477 0.655 ----- -3.564 0.890 0.614 RESID 156 (D): 0.140 0.163 ----- -0.244 -0.694 -0.498 RESID 157 (S): 0.307 0.079 ----- -0.605 -0.772 0.812 RESID 158 (L): 0.872 0.263 ----- -0.942 -0.953 0.008 RESID 159 (R): 3.344 0.404 ----- -2.127 -1.040 0.576 RESID 160 (T): 0.257 -0.194 ----- -0.721 0.405 0.627 RESID 161 (Q): 3.776 -0.104 ----- -1.028 -2.713 0.044 RESID 162 (L): -6.102 -0.232 ----- 0.715 0.359 0.157 RESID 163 (A): -1.027 0.206 ----- -0.568 -1.052 -0.847 RESID 164 (P): ----- ----- ----- -3.037 0.297 ----- RESID 165 (H): 2.795 0.119 ----- -3.778 -1.235 0.260 RESID 166 (S): 1.552 0.062 ----- -1.003 -0.152 -0.324 RESID 167 (E): 0.366 -0.153 ----- 3.335 1.606 0.053 RESID 168 (Q): 1.910 0.107 ----- -3.329 -0.714 -0.016 RESID 170 (R): ----- ----- ----- -1.278 -1.304 ----- RESID 171 (E): -1.690 0.013 ----- -2.512 -0.661 -0.014 RESID 172 (S): -0.278 0.062 ----- -4.418 0.230 -0.218 RESID 173 (L): 2.608 0.264 ----- -3.018 0.069 0.449 RESID 174 (A): 5.391 0.396 ----- 0.589 -0.904 0.737 RESID 175 (Q): -0.752 0.029 ----- 0.387 -1.268 0.371 RESID 176 (R): -1.951 0.297 ----- -3.054 -0.900 -0.194 RESID 177 (L): -0.434 0.300 ----- -1.004 -0.828 0.863 RESID 178 (A): 0.349 -0.089 ----- -0.179 -1.014 0.904 RESID 179 (E): -1.248 0.095 ----- -2.303 -0.477 -0.190 RESID 180 (L): 0.743 0.131 ----- -1.593 -0.605 0.359 RESID 181 (K): -0.279 0.519 ----- 3.709 -0.929 -0.134 RESID 182 (S): 1.793 0.058 ----- -1.697 -0.773 0.004 RESID 183 (N): 3.764 -0.346 ----- 2.042 -0.369 0.540 RESID 184 (P): ----- ----- ----- -1.309 -0.938 ----- RESID 185 (T): 3.954 -0.233 ----- 0.107 -1.935 0.558 RESID 186 (L): 4.678 -0.369 ----- 0.123 -3.192 0.438 RESID 187 (N): -2.848 -0.348 ----- 0.359 -2.594 -0.174 RESID 188 (E): 2.603 -0.494 ----- 5.807 1.378 -0.735 RESID 189 (Y): -1.198 0.087 ----- -0.267 3.911 0.393 RESID 190 (H): 6.838 0.518 ----- -1.446 0.995 0.083 RESID 191 (S): 7.422 -0.154 ----- -1.906 0.696 -0.498 RESID 192 (S): 9.672 0.434 ----- -1.106 -0.525 -0.160 RESID 193 (A): -0.287 0.276 ----- -0.446 0.713 -0.343 RESID 194 (K): 9.985 0.226 ----- 0.099 1.081 -0.357 RESID 195 (S): 6.450 0.174 ----- -0.653 1.152 -0.450 RESID 196 (H): 3.115 0.008 ----- -3.594 -1.252 -0.856 RESID 197 (L): -1.889 0.057 ----- -3.652 -1.850 -0.337 RESID 198 (K): -1.700 0.101 ----- -1.543 0.147 -0.305 RESID 199 (S): -1.445 0.179 ----- 0.452 0.543 -0.428 RESID 200 (L): 2.576 0.039 ----- -2.214 -0.687 0.526 RESID 201 (G): 3.644 ----- ----- -2.246 ----- 0.482 RESID 202 (E): 7.916 -0.065 ----- -0.967 3.038 0.038 RESID 203 (K): ----- ----- ----- 0.906 -0.400 ----- RESID 204 (A): 3.659 -0.267 ----- 0.934 -1.568 0.819 RESID 205 (R): 2.795 0.191 ----- -0.526 0.124 0.031 RESID 206 (P): ----- ----- ----- -2.304 -0.446 ----- RESID 207 (A): 5.382 0.080 ----- -2.341 -0.222 0.276 RESID 208 (L): 3.569 0.160 ----- -1.216 -1.406 0.532 RESID 209 (E): 0.447 0.236 ----- -3.243 0.776 0.309 RESID 210 (D): 1.908 -0.374 ----- -1.879 -3.474 -0.052 RESID 211 (L): 3.180 0.133 ----- 0.931 -2.087 1.044 RESID 212 (R): -0.738 0.239 ----- -1.696 -0.818 -0.107 RESID 213 (H): ----- ----- ----- -0.599 1.514 ----- RESID 214 (S): -0.452 -0.246 ----- 3.519 1.056 1.085 RESID 215 (L): 9.384 -0.142 ----- 0.715 -3.171 0.263 DATA CS_STAT_INFO N RMS: 3.512 ppm Count: 200 Average Difference: -1.181 +/- 3.316 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 204 Average Difference: -0.082 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.225 ppm Count: 212 Average Difference: 1.144 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 205 Average Difference: 0.442 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 200 Average Difference: -0.125 +/- 0.579 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 121.347 0.331 RESID 2 (E): HA 4.488 4.488 4.414 0.074 RESID 2 (E): CA 56.418 56.418 55.560 0.858 RESID 2 (E): CB 29.014 29.014 29.968 -0.955 RESID 2 (E): H 8.276 8.276 8.049 0.227 RESID 3 (P): CA 62.923 62.923 63.440 -0.516 RESID 3 (P): CB 31.547 31.547 30.883 0.664 RESID 4 (Q): N 121.147 121.147 123.299 -2.152 RESID 4 (Q): HA 4.349 4.349 4.488 -0.139 RESID 4 (Q): CA 55.450 55.450 55.570 -0.120 RESID 4 (Q): CB 28.854 28.854 31.662 -2.808 RESID 4 (Q): H 8.500 8.500 8.258 0.242 RESID 5 (S): N 117.429 117.429 112.751 4.678 RESID 5 (S): HA 4.329 4.329 3.413 0.916 RESID 5 (S): CA 58.100 58.100 57.232 0.868 RESID 5 (S): CB 63.485 63.485 64.118 -0.633 RESID 5 (S): H 8.370 8.370 8.307 0.063 RESID 6 (Q): N 123.803 123.803 121.703 2.100 RESID 6 (Q): CA 56.330 56.330 58.419 -2.089 RESID 6 (Q): CB 28.800 28.800 28.578 0.222 RESID 6 (Q): H 8.620 8.620 8.625 -0.005 RESID 7 (W): N 119.022 119.022 119.433 -0.411 RESID 7 (W): HA 4.394 4.394 4.350 0.044 RESID 7 (W): CA 59.800 59.800 60.373 -0.574 RESID 7 (W): CB 27.800 27.800 28.146 -0.346 RESID 7 (W): H 7.970 7.970 8.070 -0.100 RESID 8 (D): N 121.678 121.678 120.419 1.259 RESID 8 (D): HA 4.409 4.409 4.264 0.145 RESID 8 (D): CA 56.912 56.912 57.217 -0.305 RESID 8 (D): CB 38.400 38.400 40.018 -1.618 RESID 8 (D): H 8.440 8.440 7.256 1.184 RESID 9 (K): N 120.616 120.616 120.714 -0.098 RESID 9 (K): HA 4.090 4.090 4.098 -0.008 RESID 9 (K): CA 58.277 58.277 58.643 -0.366 RESID 9 (K): CB 31.550 31.550 32.072 -0.522 RESID 9 (K): H 7.830 7.830 7.184 0.646 RESID 10 (V): N 118.491 118.491 115.874 2.617 RESID 10 (V): HA 3.830 3.830 4.228 -0.398 RESID 10 (V): CA 65.630 65.630 66.582 -0.952 RESID 10 (V): CB 31.300 31.300 31.375 -0.075 RESID 10 (V): H 7.160 7.160 8.092 -0.932 RESID 11 (K): N 122.210 122.210 119.187 3.023 RESID 11 (K): HA 3.880 3.880 3.894 -0.014 RESID 11 (K): CA 59.460 59.460 59.391 0.069 RESID 11 (K): CB 31.200 31.200 32.051 -0.851 RESID 11 (K): H 8.660 8.660 7.886 0.774 RESID 12 (D): N 119.553 119.553 120.192 -0.639 RESID 12 (D): HA 4.140 4.140 4.419 -0.279 RESID 12 (D): CA 57.381 57.381 57.673 -0.292 RESID 12 (D): CB 39.800 39.800 41.005 -1.206 RESID 12 (D): H 7.790 7.790 7.697 0.093 RESID 13 (F): N 116.500 116.500 118.536 -2.036 RESID 13 (F): HA 4.690 4.690 4.220 0.470 RESID 13 (F): CA 58.662 58.662 60.115 -1.453 RESID 13 (F): CB 38.700 38.700 38.009 0.691 RESID 13 (F): H 7.680 7.680 7.688 -0.008 RESID 14 (A): N 122.209 122.209 122.621 -0.412 RESID 14 (A): HA 4.008 4.008 3.768 0.240 RESID 14 (A): CA 54.550 54.550 54.800 -0.249 RESID 14 (A): CB 17.250 17.250 18.017 -0.766 RESID 14 (A): H 8.760 8.760 7.440 1.320 RESID 15 (N): N 119.553 119.553 114.889 4.664 RESID 15 (N): HA 4.520 4.520 4.367 0.153 RESID 15 (N): CA 56.084 56.084 55.185 0.899 RESID 15 (N): CB 38.544 38.544 38.406 0.138 RESID 15 (N): H 8.930 8.930 7.552 1.378 RESID 16 (V): N 116.897 116.897 122.092 -5.195 RESID 16 (V): HA 3.590 3.590 3.585 0.005 RESID 16 (V): CA 64.600 64.600 67.481 -2.881 RESID 16 (V): CB 31.800 31.800 31.511 0.289 RESID 16 (V): H 7.870 7.870 7.406 0.464 RESID 17 (Y): N 112.116 112.116 117.550 -5.434 RESID 17 (Y): HA 4.751 4.751 4.359 0.392 RESID 17 (Y): CA 59.040 59.040 60.530 -1.490 RESID 17 (Y): CB 39.060 39.060 37.206 1.854 RESID 17 (Y): H 8.000 8.000 8.261 -0.261 RESID 18 (V): N 114.241 114.241 120.482 -6.241 RESID 18 (V): HA 4.220 4.220 3.385 0.835 RESID 18 (V): CA 63.520 63.520 66.476 -2.956 RESID 18 (V): CB 31.128 31.128 31.361 -0.233 RESID 18 (V): H 7.600 7.600 6.812 0.788 RESID 19 (D): N 123.272 123.272 120.136 3.136 RESID 19 (D): HA 4.523 4.523 4.369 0.154 RESID 19 (D): CA 56.445 56.445 57.717 -1.272 RESID 19 (D): CB 38.700 38.700 40.853 -2.153 RESID 19 (D): H 8.890 8.890 8.114 0.776 RESID 20 (A): N 118.491 118.491 122.705 -4.214 RESID 20 (A): HA 4.230 4.230 4.268 -0.038 RESID 20 (A): CA 54.100 54.100 55.227 -1.127 RESID 20 (A): CB 18.760 18.760 18.962 -0.202 RESID 20 (A): H 6.630 6.630 7.521 -0.891 RESID 21 (V): N 116.897 116.897 116.297 0.600 RESID 21 (V): HA 3.664 3.664 3.762 -0.098 RESID 21 (V): CA 66.200 66.200 65.346 0.854 RESID 21 (V): CB 30.460 30.460 31.200 -0.740 RESID 21 (V): H 7.410 7.410 7.673 -0.263 RESID 22 (K): N 121.147 121.147 120.704 0.443 RESID 22 (K): HA 4.222 4.222 4.045 0.177 RESID 22 (K): CA 59.300 59.300 59.385 -0.085 RESID 22 (K): CB 31.100 31.100 31.988 -0.888 RESID 22 (K): H 8.180 8.180 8.355 -0.175 RESID 23 (D): N 121.278 121.278 118.904 2.374 RESID 23 (D): HA 4.566 4.566 4.509 0.057 RESID 23 (D): CA 56.300 56.300 56.936 -0.636 RESID 23 (D): CB 38.800 38.800 40.652 -1.852 RESID 23 (D): H 8.860 8.860 7.849 1.011 RESID 24 (S): N 118.491 118.491 114.824 3.667 RESID 24 (S): HA 4.132 4.132 3.898 0.234 RESID 24 (S): CA 61.600 61.600 60.659 0.941 RESID 24 (S): CB 62.442 62.442 62.208 0.234 RESID 24 (S): H 7.950 7.950 7.961 -0.011 RESID 25 (G): N 108.377 108.377 110.969 -2.592 RESID 25 (G): CA 44.400 44.400 46.712 -2.312 RESID 25 (G): H 7.560 7.560 7.745 -0.185 RESID 26 (R): N 124.240 124.240 121.602 2.638 RESID 26 (R): HA 4.303 4.303 4.142 0.161 RESID 26 (R): CA 54.000 54.000 58.550 -4.550 RESID 26 (R): CB 28.240 28.240 29.860 -1.620 RESID 26 (R): H 8.200 8.200 7.746 0.454 RESID 27 (D): N 121.678 121.678 119.021 2.657 RESID 27 (D): HA 4.211 4.211 4.539 -0.328 RESID 27 (D): CA 58.380 58.380 57.150 1.230 RESID 27 (D): CB 40.400 40.400 41.606 -1.206 RESID 27 (D): H 7.880 7.880 7.695 0.185 RESID 28 (Y): N 121.440 121.440 122.330 -0.890 RESID 28 (Y): HA 4.480 4.480 4.817 -0.337 RESID 28 (Y): CA 57.800 57.800 60.026 -2.226 RESID 28 (Y): CB 38.322 38.322 38.714 -0.392 RESID 28 (Y): H 8.020 8.020 8.313 -0.293 RESID 29 (V): N 123.272 123.272 118.461 4.811 RESID 29 (V): HA 4.040 4.040 3.475 0.565 RESID 29 (V): CA 66.400 66.400 64.569 1.831 RESID 29 (V): CB 30.500 30.500 30.925 -0.425 RESID 29 (V): H 8.280 8.280 8.158 0.122 RESID 30 (S): N 117.429 117.429 115.920 1.509 RESID 30 (S): HA 4.000 4.000 4.027 -0.027 RESID 30 (S): CA 61.070 61.070 61.820 -0.750 RESID 30 (S): CB 62.000 62.000 62.922 -0.922 RESID 30 (S): H 8.930 8.930 7.591 1.339 RESID 31 (Q): N 121.147 121.147 121.170 -0.023 RESID 31 (Q): HA 4.136 4.136 4.033 0.103 RESID 31 (Q): CA 58.210 58.210 58.677 -0.467 RESID 31 (Q): CB 27.600 27.600 28.550 -0.951 RESID 31 (Q): H 7.740 7.740 7.530 0.210 RESID 32 (F): N 117.429 117.429 119.906 -2.477 RESID 32 (F): HA 4.020 4.020 3.994 0.026 RESID 32 (F): CA 60.600 60.600 61.219 -0.620 RESID 32 (F): CB 36.896 36.896 38.772 -1.876 RESID 32 (F): H 7.200 7.200 7.634 -0.434 RESID 33 (E): N 122.210 122.210 118.627 3.583 RESID 33 (E): HA 4.769 4.769 3.573 1.196 RESID 33 (E): CA 59.220 59.220 58.783 0.437 RESID 33 (E): CB 29.240 29.240 29.035 0.204 RESID 33 (E): H 8.160 8.160 7.783 0.377 RESID 34 (S): N 109.991 109.991 113.893 -3.902 RESID 34 (S): HA 4.309 4.309 4.242 0.067 RESID 34 (S): CA 58.240 58.240 60.894 -2.654 RESID 34 (S): CB 63.260 63.260 62.802 0.458 RESID 34 (S): H 7.890 7.890 7.719 0.171 RESID 35 (S): N 120.085 120.085 118.551 1.534 RESID 35 (S): HA 4.354 4.354 4.118 0.236 RESID 35 (S): CA 58.100 58.100 61.695 -3.595 RESID 35 (S): CB 64.398 64.398 62.704 1.694 RESID 35 (S): H 7.420 7.420 8.033 -0.613 RESID 36 (S): N 116.130 116.130 118.734 -2.604 RESID 36 (S): HA 4.350 4.350 4.062 0.288 RESID 36 (S): CA 58.600 58.600 61.870 -3.270 RESID 36 (S): CB 63.370 63.370 62.785 0.585 RESID 36 (S): H 8.100 8.100 7.498 0.602 RESID 37 (L): N 121.678 121.678 121.430 0.248 RESID 37 (L): HA 4.222 4.222 4.066 0.156 RESID 37 (L): CA 56.400 56.400 57.024 -0.624 RESID 37 (L): CB 41.200 41.200 41.797 -0.597 RESID 37 (L): H 8.290 8.290 7.389 0.901 RESID 38 (G): N 108.400 108.400 104.616 3.784 RESID 38 (G): CA 46.220 46.220 46.452 -0.232 RESID 38 (G): H 7.280 7.280 8.016 -0.736 RESID 39 (Q): N 120.920 120.920 122.505 -1.585 RESID 39 (Q): HA 4.092 4.092 3.860 0.232 RESID 39 (Q): CA 57.423 57.423 58.703 -1.280 RESID 39 (Q): CB 28.847 28.847 28.305 0.542 RESID 39 (Q): H 8.360 8.360 7.771 0.589 RESID 40 (Q): N 118.648 118.648 118.866 -0.218 RESID 40 (Q): HA 4.040 4.040 4.033 0.007 RESID 40 (Q): CA 57.471 57.471 58.437 -0.966 RESID 40 (Q): CB 28.777 28.777 28.417 0.360 RESID 40 (Q): H 7.630 7.630 7.609 0.021 RESID 41 (L): N 116.800 116.800 121.811 -5.011 RESID 41 (L): HA 4.222 4.222 3.963 0.259 RESID 41 (L): CA 55.400 55.400 58.064 -2.664 RESID 41 (L): CB 41.754 41.754 41.990 -0.236 RESID 41 (L): H 8.010 8.010 7.828 0.182 RESID 42 (N): N 115.840 115.840 117.462 -1.622 RESID 42 (N): HA 4.485 4.485 4.356 0.129 RESID 42 (N): CA 53.500 53.500 56.213 -2.713 RESID 42 (N): CB 37.000 37.000 38.590 -1.590 RESID 42 (N): H 7.840 7.840 7.836 0.004 RESID 43 (L): N 118.490 118.490 120.423 -1.933 RESID 43 (L): HA 4.480 4.480 4.015 0.465 RESID 43 (L): CA 55.502 55.502 57.813 -2.311 RESID 43 (L): CB 41.200 41.200 41.281 -0.081 RESID 43 (L): H 9.670 9.670 7.832 1.838 RESID 44 (N): N 119.553 119.553 117.336 2.217 RESID 44 (N): HA 4.520 4.520 4.421 0.099 RESID 44 (N): CA 52.770 52.770 56.478 -3.708 RESID 44 (N): CB 36.200 36.200 38.573 -2.373 RESID 44 (N): H 8.950 8.950 7.930 1.020 RESID 45 (L): N 119.553 119.553 117.420 2.133 RESID 45 (L): HA 4.048 4.048 4.357 -0.309 RESID 45 (L): CA 55.569 55.569 57.886 -2.317 RESID 45 (L): CB 41.250 41.250 41.654 -0.404 RESID 45 (L): H 8.970 8.970 7.651 1.319 RESID 46 (L): N 116.900 116.900 118.601 -1.701 RESID 46 (L): HA 4.351 4.351 4.147 0.204 RESID 46 (L): CA 54.684 54.684 57.355 -2.671 RESID 46 (L): CB 39.800 39.800 42.457 -2.657 RESID 46 (L): H 8.450 8.450 7.194 1.256 RESID 47 (E): N 122.741 122.741 117.981 4.760 RESID 47 (E): HA 4.018 4.018 4.078 -0.060 RESID 47 (E): CA 58.280 58.280 59.021 -0.741 RESID 47 (E): CB 28.800 28.800 29.713 -0.913 RESID 47 (E): H 7.490 7.490 7.913 -0.423 RESID 48 (N): N 117.200 117.200 118.964 -1.764 RESID 48 (N): HA 4.300 4.300 4.485 -0.185 RESID 48 (N): CA 53.550 53.550 55.778 -2.228 RESID 48 (N): CB 38.490 38.490 38.485 0.005 RESID 48 (N): H 8.450 8.450 8.431 0.019 RESID 49 (W): N 119.320 119.320 118.803 0.517 RESID 49 (W): HA 4.300 4.300 4.331 -0.031 RESID 49 (W): CA 56.200 56.200 59.614 -3.414 RESID 49 (W): CB 27.800 27.800 29.543 -1.743 RESID 49 (W): H 8.050 8.050 7.814 0.236 RESID 50 (D): N 124.860 124.860 114.034 10.826 RESID 50 (D): HA 4.690 4.690 4.668 0.022 RESID 50 (D): CA 54.180 54.180 54.976 -0.796 RESID 50 (D): CB 40.318 40.318 42.025 -1.707 RESID 50 (D): H 8.470 8.470 8.030 0.440 RESID 51 (T): N 114.240 114.240 114.025 0.215 RESID 51 (T): HA 4.250 4.250 4.103 0.147 RESID 51 (T): CA 61.800 61.800 63.839 -2.039 RESID 51 (T): CB 69.000 69.000 69.311 -0.311 RESID 51 (T): H 7.920 7.920 8.041 -0.121 RESID 52 (L): N 124.335 124.335 122.459 1.876 RESID 52 (L): HA 4.261 4.261 3.974 0.287 RESID 52 (L): CA 54.800 54.800 55.767 -0.967 RESID 52 (L): CB 41.200 41.200 41.329 -0.129 RESID 52 (L): H 8.000 8.000 8.236 -0.236 RESID 53 (G): N 109.991 109.991 108.930 1.061 RESID 53 (G): CA 44.700 44.700 45.302 -0.602 RESID 53 (G): H 8.450 8.450 8.709 -0.259 RESID 54 (S): N 113.710 113.710 115.266 -1.556 RESID 54 (S): HA 4.480 4.480 4.330 0.150 RESID 54 (S): CA 57.300 57.300 59.228 -1.928 RESID 54 (S): CB 63.100 63.100 62.982 0.118 RESID 54 (S): H 8.060 8.060 8.433 -0.373 RESID 55 (T): N 116.897 116.897 114.364 2.533 RESID 55 (T): HA 4.044 4.044 4.491 -0.447 RESID 55 (T): CA 61.700 61.700 61.185 0.515 RESID 55 (T): CB 69.800 69.800 70.425 -0.625 RESID 55 (T): H 8.210 8.210 7.909 0.301 RESID 56 (V): N 123.300 123.300 117.009 6.291 RESID 56 (V): HA 3.793 3.793 4.527 -0.734 RESID 56 (V): CA 66.384 66.384 61.392 4.992 RESID 56 (V): CB 30.268 30.268 31.434 -1.166 RESID 56 (V): H 8.280 8.280 8.288 -0.008 RESID 57 (S): N 117.429 117.429 116.121 1.308 RESID 57 (S): HA 4.136 4.136 4.171 -0.035 RESID 57 (S): CA 61.100 61.100 61.217 -0.117 RESID 57 (S): CB 62.800 62.800 63.385 -0.585 RESID 57 (S): H 7.850 7.850 8.667 -0.817 RESID 58 (Q): N 128.580 128.580 114.232 14.348 RESID 58 (Q): HA 4.260 4.260 4.390 -0.130 RESID 58 (Q): CA 56.642 56.642 57.164 -0.523 RESID 58 (Q): CB 29.023 29.023 28.816 0.207 RESID 58 (Q): H 7.990 7.990 8.337 -0.347 RESID 59 (L): N 122.210 122.210 120.064 2.146 RESID 59 (L): HA 4.310 4.310 3.971 0.339 RESID 59 (L): CA 55.300 55.300 58.766 -3.466 RESID 59 (L): CB 41.160 41.160 40.940 0.220 RESID 59 (L): H 8.050 8.050 8.407 -0.357 RESID 60 (Q): N 120.085 120.085 118.416 1.669 RESID 60 (Q): HA 4.222 4.222 4.048 0.174 RESID 60 (Q): CA 55.960 55.960 59.197 -3.237 RESID 60 (Q): CB 27.900 27.900 28.265 -0.365 RESID 60 (Q): H 8.210 8.210 8.537 -0.327 RESID 61 (E): N 120.920 120.920 118.920 2.000 RESID 61 (E): HA 4.216 4.216 3.994 0.222 RESID 61 (E): CA 56.900 56.900 59.330 -2.430 RESID 61 (E): CB 28.500 28.500 29.390 -0.890 RESID 61 (E): H 8.590 8.590 8.472 0.118 RESID 62 (R): N 118.833 118.833 118.304 0.529 RESID 62 (R): HA 4.161 4.161 4.227 -0.066 RESID 62 (R): CA 58.030 58.030 58.386 -0.356 RESID 62 (R): CB 29.400 29.400 30.644 -1.244 RESID 62 (R): H 7.680 7.680 8.277 -0.597 RESID 63 (L): N 118.790 118.790 120.710 -1.920 RESID 63 (L): HA 4.100 4.100 4.088 0.012 RESID 63 (L): CA 56.360 56.360 57.448 -1.088 RESID 63 (L): CB 41.130 41.130 41.348 -0.218 RESID 63 (L): H 8.320 8.320 7.774 0.546 RESID 64 (G): N 104.679 104.679 108.101 -3.422 RESID 64 (G): CA 44.145 44.145 48.054 -3.909 RESID 64 (G): H 7.220 7.220 8.291 -1.071 RESID 65 (P): CA 62.817 62.817 64.874 -2.057 RESID 65 (P): CB 31.290 31.290 31.429 -0.139 RESID 66 (L): N 124.866 124.866 120.813 4.053 RESID 66 (L): HA 4.609 4.609 4.304 0.305 RESID 66 (L): CA 52.900 52.900 58.756 -5.856 RESID 66 (L): CB 43.200 43.200 41.057 2.143 RESID 66 (L): H 8.550 8.550 8.046 0.504 RESID 67 (T): N 112.116 112.116 113.067 -0.951 RESID 67 (T): HA 4.824 4.824 4.452 0.372 RESID 67 (T): CA 59.240 59.240 66.010 -6.770 RESID 67 (T): CB 71.550 71.550 68.982 2.568 RESID 67 (T): H 7.650 7.650 7.883 -0.234 RESID 68 (R): N 120.085 120.085 119.890 0.195 RESID 68 (R): HA 4.230 4.230 3.973 0.257 RESID 68 (R): CA 58.600 58.600 59.328 -0.728 RESID 68 (R): CB 28.900 28.900 30.069 -1.169 RESID 68 (R): H 8.950 8.950 7.543 1.407 RESID 69 (D): N 116.366 116.366 119.929 -3.563 RESID 69 (D): HA 4.249 4.249 4.367 -0.118 RESID 69 (D): CA 56.100 56.100 58.430 -2.330 RESID 69 (D): CB 39.550 39.550 40.782 -1.232 RESID 69 (D): H 8.100 8.100 7.861 0.239 RESID 70 (F): N 119.553 119.553 118.778 0.775 RESID 70 (F): HA 4.090 4.090 3.894 0.196 RESID 70 (F): CA 60.700 60.700 59.221 1.479 RESID 70 (F): CB 38.100 38.100 37.580 0.520 RESID 70 (F): H 7.420 7.420 7.101 0.319 RESID 71 (W): N 120.085 120.085 122.341 -2.256 RESID 71 (W): HA 4.044 4.044 3.243 0.801 RESID 71 (W): CA 58.100 58.100 61.585 -3.485 RESID 71 (W): CB 28.100 28.100 28.733 -0.633 RESID 71 (W): H 6.950 6.950 7.077 -0.127 RESID 72 (D): N 121.450 121.450 117.562 3.888 RESID 72 (D): HA 4.310 4.310 3.418 0.892 RESID 72 (D): CA 55.350 55.350 56.566 -1.216 RESID 72 (D): CB 40.000 40.000 40.352 -0.352 RESID 72 (D): H 8.350 8.350 7.725 0.625 RESID 73 (N): N 117.200 117.200 118.485 -1.285 RESID 73 (N): HA 4.220 4.220 4.362 -0.142 RESID 73 (N): CA 54.500 54.500 56.627 -2.127 RESID 73 (N): CB 40.000 40.000 38.862 1.137 RESID 73 (N): H 7.700 7.700 7.637 0.063 RESID 74 (L): N 123.600 123.600 119.961 3.639 RESID 74 (L): HA 4.350 4.350 4.396 -0.046 RESID 74 (L): CA 54.700 54.700 57.751 -3.051 RESID 74 (L): CB 41.400 41.400 42.184 -0.784 RESID 74 (L): H 8.330 8.330 8.385 -0.055 RESID 75 (E): N 121.400 121.400 120.592 0.808 RESID 75 (E): HA 4.000 4.000 3.795 0.205 RESID 75 (E): CA 58.200 58.200 59.124 -0.924 RESID 75 (E): CB 28.400 28.400 28.753 -0.353 RESID 75 (E): H 8.600 8.600 8.217 0.383 RESID 76 (K): N 118.000 118.000 118.606 -0.606 RESID 76 (K): HA 4.117 4.117 4.114 0.003 RESID 76 (K): CA 58.400 58.400 58.955 -0.555 RESID 76 (K): CB 32.480 32.480 32.485 -0.005 RESID 76 (K): H 7.690 7.690 7.366 0.324 RESID 77 (E): N 115.835 115.835 119.058 -3.223 RESID 77 (E): HA 4.310 4.310 3.987 0.323 RESID 77 (E): CA 54.785 54.785 60.183 -5.398 RESID 77 (E): CB 28.355 28.355 29.431 -1.076 RESID 77 (E): H 8.290 8.290 7.815 0.475 RESID 78 (T): N 120.300 120.300 112.441 7.859 RESID 78 (T): HA 4.410 4.410 3.909 0.501 RESID 78 (T): CA 68.100 68.100 66.461 1.639 RESID 78 (T): CB 69.451 69.451 68.660 0.791 RESID 78 (T): H 7.490 7.490 8.247 -0.757 RESID 79 (D): N 120.085 120.085 121.930 -1.845 RESID 79 (D): HA 4.480 4.480 4.362 0.118 RESID 79 (D): CA 57.426 57.426 57.320 0.106 RESID 79 (D): CB 39.240 39.240 40.784 -1.544 RESID 79 (D): H 8.880 8.880 7.752 1.128 RESID 80 (W): N 123.803 123.803 121.883 1.920 RESID 80 (W): HA 4.280 4.280 4.358 -0.078 RESID 80 (W): CA 60.660 60.660 61.657 -0.997 RESID 80 (W): CB 27.000 27.000 30.418 -3.417 RESID 80 (W): H 7.760 7.760 7.954 -0.194 RESID 81 (V): N 118.790 118.790 117.369 1.421 RESID 81 (V): HA 4.280 4.280 3.877 0.403 RESID 81 (V): CA 61.200 61.200 66.362 -5.162 RESID 81 (V): CB 29.900 29.900 31.732 -1.832 RESID 81 (V): H 8.160 8.160 8.970 -0.810 RESID 82 (R): N 119.190 119.190 119.981 -0.791 RESID 82 (R): HA 4.480 4.480 3.960 0.520 RESID 82 (R): CA 58.400 58.400 59.492 -1.092 RESID 82 (R): CB 29.800 29.800 30.105 -0.305 RESID 82 (R): H 7.100 7.100 8.454 -1.354 RESID 83 (Q): N 117.960 117.960 118.221 -0.261 RESID 83 (Q): HA 4.222 4.222 3.958 0.264 RESID 83 (Q): CA 55.600 55.600 58.484 -2.884 RESID 83 (Q): CB 28.550 28.550 28.217 0.333 RESID 83 (Q): H 8.050 8.050 7.727 0.323 RESID 84 (E): N 119.022 119.022 118.416 0.606 RESID 84 (E): HA 4.100 4.100 3.928 0.172 RESID 84 (E): CA 57.300 57.300 58.175 -0.875 RESID 84 (E): CB 28.600 28.600 29.087 -0.487 RESID 84 (E): H 7.920 7.920 8.353 -0.433 RESID 85 (M): N 117.565 117.565 120.689 -3.124 RESID 85 (M): HA 4.265 4.265 3.966 0.299 RESID 85 (M): CA 55.020 55.020 59.153 -4.133 RESID 85 (M): CB 33.000 33.000 32.175 0.825 RESID 85 (M): H 8.230 8.230 7.884 0.346 RESID 86 (N): N 119.022 119.022 116.574 2.448 RESID 86 (N): HA 4.570 4.570 4.516 0.054 RESID 86 (N): CA 56.000 56.000 55.679 0.321 RESID 86 (N): CB 37.700 37.700 38.498 -0.798 RESID 86 (N): H 8.600 8.600 7.712 0.888 RESID 87 (K): N 120.273 120.273 120.502 -0.229 RESID 87 (K): HA 4.100 4.100 3.904 0.196 RESID 87 (K): CA 59.000 59.000 59.905 -0.905 RESID 87 (K): CB 30.900 30.900 32.148 -1.248 RESID 87 (K): H 7.220 7.220 7.595 -0.375 RESID 88 (D): N 121.147 121.147 119.214 1.933 RESID 88 (D): HA 4.480 4.480 4.383 0.097 RESID 88 (D): CA 56.840 56.840 57.197 -0.357 RESID 88 (D): CB 39.450 39.450 40.568 -1.118 RESID 88 (D): H 7.390 7.390 8.138 -0.748 RESID 89 (L): N 122.741 122.741 120.345 2.396 RESID 89 (L): HA 4.470 4.470 3.920 0.550 RESID 89 (L): CA 57.000 57.000 58.623 -1.623 RESID 89 (L): CB 41.000 41.000 42.208 -1.208 RESID 89 (L): H 8.910 8.910 7.427 1.483 RESID 90 (E): N 119.553 119.553 117.542 2.011 RESID 90 (E): HA 4.050 4.050 4.130 -0.080 RESID 90 (E): CA 59.100 59.100 58.552 0.548 RESID 90 (E): CB 28.556 28.556 29.728 -1.172 RESID 90 (E): H 8.260 8.260 7.747 0.513 RESID 91 (E): N 119.190 119.190 120.133 -0.943 RESID 91 (E): HA 4.136 4.136 4.138 -0.002 RESID 91 (E): CA 58.600 58.600 59.264 -0.664 RESID 91 (E): CB 28.600 28.600 29.988 -1.387 RESID 91 (E): H 7.470 7.470 8.116 -0.646 RESID 92 (V): N 122.230 122.230 115.573 6.657 RESID 92 (V): HA 3.837 3.837 3.901 -0.064 RESID 92 (V): CA 65.900 65.900 66.251 -0.351 RESID 92 (V): CB 29.200 29.200 32.043 -2.843 RESID 92 (V): H 8.420 8.420 8.266 0.154 RESID 93 (K): N 121.300 121.300 118.808 2.492 RESID 93 (K): HA 3.836 3.836 4.165 -0.329 RESID 93 (K): CA 59.900 59.900 58.743 1.157 RESID 93 (K): CB 31.277 31.277 31.891 -0.614 RESID 93 (K): H 9.000 9.000 7.691 1.309 RESID 94 (Q): N 116.900 116.900 117.311 -0.411 RESID 94 (Q): HA 4.094 4.094 4.332 -0.238 RESID 94 (Q): CA 57.731 57.731 57.988 -0.257 RESID 94 (Q): CB 27.700 27.700 28.400 -0.700 RESID 94 (Q): H 7.320 7.320 7.758 -0.438 RESID 95 (K): N 119.190 119.190 119.373 -0.183 RESID 95 (K): HA 4.137 4.137 4.277 -0.140 RESID 95 (K): CA 57.700 57.700 57.972 -0.272 RESID 95 (K): CB 31.800 31.800 33.252 -1.452 RESID 95 (K): H 7.590 7.590 7.668 -0.078 RESID 96 (V): N 111.000 111.000 116.138 -5.138 RESID 96 (V): HA 4.138 4.138 3.579 0.559 RESID 96 (V): CA 61.600 61.600 65.891 -4.291 RESID 96 (V): CB 31.500 31.500 31.506 -0.006 RESID 96 (V): H 7.960 7.960 7.568 0.392 RESID 97 (Q): N 122.210 122.210 119.796 2.414 RESID 97 (Q): HA 4.030 4.030 4.216 -0.186 RESID 97 (Q): CA 59.226 59.226 58.494 0.732 RESID 97 (Q): CB 24.578 24.578 26.331 -1.753 RESID 97 (Q): H 7.380 7.380 8.243 -0.863 RESID 98 (P): CA 65.400 65.400 63.132 2.268 RESID 98 (P): CB 30.336 30.336 31.869 -1.533 RESID 99 (Y): N 116.900 116.900 115.957 0.943 RESID 99 (Y): HA 4.480 4.480 4.141 0.339 RESID 99 (Y): CA 58.446 58.446 58.734 -0.288 RESID 99 (Y): CB 36.344 36.344 35.625 0.719 RESID 99 (Y): H 7.100 7.100 7.497 -0.397 RESID 100 (L): N 123.270 123.270 122.973 0.297 RESID 100 (L): HA 3.964 3.964 4.583 -0.619 RESID 100 (L): CA 57.300 57.300 53.442 3.858 RESID 100 (L): CB 40.950 40.950 43.967 -3.017 RESID 100 (L): H 7.500 7.500 7.588 -0.088 RESID 101 (D): N 119.500 119.500 120.195 -0.695 RESID 101 (D): HA 3.810 3.810 4.744 -0.934 RESID 101 (D): CA 58.200 58.200 53.987 4.213 RESID 101 (D): CB 39.100 39.100 40.468 -1.368 RESID 101 (D): H 8.450 8.450 8.440 0.010 RESID 102 (E): N 121.221 121.221 120.261 0.960 RESID 102 (E): HA 4.222 4.222 3.955 0.267 RESID 102 (E): CA 59.200 59.200 59.426 -0.226 RESID 102 (E): CB 31.100 31.100 29.228 1.872 RESID 102 (E): H 8.190 8.190 8.405 -0.215 RESID 103 (F): N 124.065 124.065 117.313 6.752 RESID 103 (F): HA 4.520 4.520 4.138 0.382 RESID 103 (F): CA 57.183 57.183 61.111 -3.929 RESID 103 (F): CB 38.608 38.608 37.584 1.024 RESID 103 (F): H 8.170 8.170 7.549 0.621 RESID 104 (Q): N 123.272 123.272 117.904 5.368 RESID 104 (Q): HA 4.222 4.222 4.015 0.207 RESID 104 (Q): CA 55.460 55.460 58.306 -2.846 RESID 104 (Q): CB 29.200 29.200 28.442 0.758 RESID 104 (Q): H 8.030 8.030 8.529 -0.499 RESID 105 (K): N 119.600 119.600 121.247 -1.647 RESID 105 (K): HA 4.136 4.136 4.107 0.029 RESID 105 (K): CA 57.830 57.830 58.965 -1.135 RESID 105 (K): CB 32.220 32.220 32.094 0.126 RESID 105 (K): H 7.800 7.800 8.452 -0.652 RESID 106 (K): N 117.960 117.960 121.260 -3.300 RESID 106 (K): HA 4.093 4.093 4.070 0.023 RESID 106 (K): CA 57.860 57.860 59.527 -1.667 RESID 106 (K): CB 32.080 32.080 31.858 0.223 RESID 106 (K): H 7.740 7.740 7.983 -0.243 RESID 107 (W): N 119.320 119.320 118.919 0.401 RESID 107 (W): HA 4.310 4.310 4.261 0.049 RESID 107 (W): CA 54.900 54.900 60.411 -5.511 RESID 107 (W): CB 28.400 28.400 29.317 -0.917 RESID 107 (W): H 8.390 8.390 7.744 0.646 RESID 108 (K): N 120.390 120.390 119.528 0.862 RESID 108 (K): HA 4.350 4.350 3.870 0.480 RESID 108 (K): CA 58.170 58.170 58.386 -0.216 RESID 108 (K): CB 30.250 30.250 32.106 -1.856 RESID 108 (K): H 7.420 7.420 7.928 -0.508 RESID 109 (E): N 120.220 120.220 119.654 0.566 RESID 109 (E): HA 3.922 3.922 4.056 -0.134 RESID 109 (E): CA 58.230 58.230 58.983 -0.753 RESID 109 (E): CB 29.230 29.230 29.625 -0.395 RESID 109 (E): H 7.800 7.800 7.511 0.289 RESID 110 (D): N 121.678 121.678 120.120 1.558 RESID 110 (D): HA 4.096 4.096 4.230 -0.134 RESID 110 (D): CA 57.514 57.514 57.257 0.257 RESID 110 (D): CB 40.005 40.005 40.556 -0.550 RESID 110 (D): H 8.220 8.220 8.460 -0.240 RESID 111 (V): N 123.537 123.537 117.922 5.615 RESID 111 (V): CA 66.380 66.380 66.168 0.212 RESID 111 (V): CB 30.800 30.800 30.986 -0.186 RESID 111 (V): H 9.170 9.170 7.236 1.934 RESID 112 (E): N 120.200 120.200 120.816 -0.616 RESID 112 (E): HA 4.179 4.179 3.984 0.195 RESID 112 (E): CA 58.431 58.431 59.455 -1.024 RESID 112 (E): CB 27.878 27.878 29.529 -1.651 RESID 112 (E): H 7.540 7.540 7.508 0.032 RESID 113 (L): N 120.815 120.815 118.400 2.415 RESID 113 (L): HA 4.439 4.439 3.815 0.624 RESID 113 (L): CA 53.800 53.800 57.699 -3.899 RESID 113 (L): CB 41.060 41.060 40.703 0.357 RESID 113 (L): H 7.900 7.900 7.614 0.286 RESID 114 (Y): N 120.920 120.920 120.420 0.500 RESID 114 (Y): HA 4.520 4.520 3.992 0.528 RESID 114 (Y): CA 56.942 56.942 61.871 -4.929 RESID 114 (Y): CB 37.834 37.834 38.526 -0.692 RESID 114 (Y): H 8.370 8.370 8.232 0.138 RESID 115 (R): N 118.260 118.260 117.413 0.847 RESID 115 (R): HA 4.820 4.820 3.835 0.985 RESID 115 (R): CA 55.700 55.700 59.652 -3.952 RESID 115 (R): CB 30.600 30.600 29.640 0.960 RESID 115 (R): H 7.630 7.630 7.889 -0.259 RESID 116 (Q): N 116.670 116.670 117.373 -0.703 RESID 116 (Q): HA 4.480 4.480 4.051 0.429 RESID 116 (Q): CA 57.100 57.100 58.035 -0.935 RESID 116 (Q): CB 28.060 28.060 28.242 -0.182 RESID 116 (Q): H 7.980 7.980 7.261 0.719 RESID 117 (K): N 119.200 119.200 120.007 -0.807 RESID 117 (K): HA 4.211 4.211 3.788 0.423 RESID 117 (K): CA 56.700 56.700 58.355 -1.655 RESID 117 (K): CB 32.100 32.100 31.485 0.614 RESID 117 (K): H 7.780 7.780 7.429 0.351 RESID 118 (A): N 122.740 122.740 119.862 2.878 RESID 118 (A): HA 4.179 4.179 3.737 0.442 RESID 118 (A): CA 52.100 52.100 53.319 -1.219 RESID 118 (A): CB 18.100 18.100 18.407 -0.307 RESID 118 (A): H 8.100 8.100 7.672 0.428 RESID 119 (S): N 115.840 115.840 114.780 1.060 RESID 119 (S): HA 4.210 4.210 4.804 -0.594 RESID 119 (S): CA 55.900 55.900 54.485 1.415 RESID 119 (S): CB 62.900 62.900 63.797 -0.897 RESID 119 (S): H 7.800 7.800 7.404 0.396 RESID 120 (P): CA 63.074 63.074 63.094 -0.020 RESID 120 (P): CB 31.408 31.408 32.106 -0.698 RESID 121 (Q): N 120.800 120.800 126.953 -6.153 RESID 121 (Q): HA 4.350 4.350 4.027 0.323 RESID 121 (Q): CA 55.800 55.800 58.889 -3.090 RESID 121 (Q): CB 28.300 28.300 27.618 0.682 RESID 121 (Q): H 8.450 8.450 8.764 -0.314 RESID 122 (G): N 109.991 109.991 107.563 2.428 RESID 122 (G): CA 44.500 44.500 46.639 -2.139 RESID 122 (G): H 8.380 8.380 8.873 -0.493 RESID 123 (A): N 124.866 124.866 125.135 -0.269 RESID 123 (A): HA 4.280 4.280 4.267 0.013 RESID 123 (A): CA 52.440 52.440 55.018 -2.578 RESID 123 (A): CB 18.530 18.530 18.623 -0.093 RESID 123 (A): H 8.200 8.200 8.038 0.162 RESID 124 (E): N 120.000 120.000 118.052 1.948 RESID 124 (E): HA 4.265 4.265 4.141 0.124 RESID 124 (E): CA 56.533 56.533 58.300 -1.767 RESID 124 (E): CB 29.150 29.150 29.320 -0.170 RESID 124 (E): H 8.510 8.510 7.729 0.781 RESID 125 (L): N 122.740 122.740 123.099 -0.359 RESID 125 (L): HA 4.222 4.222 3.987 0.235 RESID 125 (L): CA 55.600 55.600 58.240 -2.640 RESID 125 (L): CB 41.500 41.500 41.837 -0.337 RESID 125 (L): H 8.110 8.110 8.577 -0.467 RESID 126 (Q): N 120.616 120.616 116.736 3.880 RESID 126 (Q): HA 4.140 4.140 3.966 0.174 RESID 126 (Q): CA 56.600 56.600 58.696 -2.096 RESID 126 (Q): CB 28.200 28.200 28.620 -0.420 RESID 126 (Q): H 8.190 8.190 8.195 -0.005 RESID 127 (E): N 121.221 121.221 118.617 2.604 RESID 127 (E): HA 4.480 4.480 4.162 0.318 RESID 127 (E): CA 57.800 57.800 58.979 -1.179 RESID 127 (E): CB 28.000 28.000 29.960 -1.960 RESID 127 (E): H 8.130 8.130 7.657 0.473 RESID 128 (S): N 117.960 117.960 116.291 1.669 RESID 128 (S): HA 4.140 4.140 4.213 -0.073 RESID 128 (S): CA 57.800 57.800 61.824 -4.024 RESID 128 (S): CB 63.860 63.860 63.332 0.528 RESID 128 (S): H 8.580 8.580 8.481 0.099 RESID 129 (A): N 132.300 132.300 121.999 10.301 RESID 129 (A): CA 53.505 53.505 53.105 0.400 RESID 129 (A): CB 18.600 18.600 18.799 -0.199 RESID 129 (A): H 7.980 7.980 7.889 0.091 RESID 130 (R): N 119.553 119.553 117.066 2.487 RESID 130 (R): HA 4.274 4.274 4.536 -0.262 RESID 130 (R): CA 55.300 55.300 56.443 -1.143 RESID 130 (R): CB 31.600 31.600 31.649 -0.049 RESID 130 (R): H 8.150 8.150 7.668 0.482 RESID 131 (Q): N 117.960 117.960 117.094 0.866 RESID 131 (Q): HA 4.350 4.350 4.390 -0.040 RESID 131 (Q): CA 56.066 56.066 55.804 0.262 RESID 131 (Q): CB 29.000 29.000 30.895 -1.895 RESID 131 (Q): H 7.880 7.880 7.702 0.178 RESID 132 (K): N 121.357 121.357 118.010 3.347 RESID 132 (K): HA 4.136 4.136 3.993 0.143 RESID 132 (K): CA 56.800 56.800 57.707 -0.907 RESID 132 (K): CB 31.100 31.100 31.773 -0.673 RESID 132 (K): H 7.892 7.892 8.516 -0.624 RESID 133 (L): N 120.620 120.620 118.510 2.110 RESID 133 (L): HA 4.480 4.480 4.361 0.119 RESID 133 (L): CA 53.900 53.900 54.812 -0.912 RESID 133 (L): CB 41.230 41.230 42.656 -1.426 RESID 133 (L): H 8.320 8.320 7.946 0.374 RESID 134 (Q): N 121.147 121.147 117.547 3.600 RESID 134 (Q): HA 4.222 4.222 4.054 0.168 RESID 134 (Q): CA 56.146 56.146 56.606 -0.460 RESID 134 (Q): CB 31.813 31.813 27.071 4.742 RESID 134 (Q): H 7.870 7.870 8.015 -0.145 RESID 135 (E): N 121.678 121.678 117.276 4.402 RESID 135 (E): HA 4.136 4.136 3.975 0.161 RESID 135 (E): CA 55.904 55.904 57.511 -1.607 RESID 135 (E): CB 28.953 28.953 29.859 -0.906 RESID 135 (E): H 7.892 7.892 8.511 -0.619 RESID 136 (L): N 121.357 121.357 125.055 -3.698 RESID 136 (L): HA 4.351 4.351 4.613 -0.262 RESID 136 (L): CA 54.765 54.765 54.519 0.246 RESID 136 (L): CB 41.823 41.823 44.416 -2.592 RESID 136 (L): H 7.962 7.962 8.229 -0.267 RESID 137 (Q): N 124.866 124.866 120.384 4.482 RESID 137 (Q): HA 4.222 4.222 4.560 -0.338 RESID 137 (Q): CA 56.300 56.300 55.674 0.626 RESID 137 (Q): CB 28.000 28.000 31.433 -3.433 RESID 137 (Q): H 7.938 7.938 8.620 -0.682 RESID 138 (G): N 111.054 111.054 112.364 -1.310 RESID 138 (G): CA 44.800 44.800 45.332 -0.532 RESID 138 (G): H 8.410 8.410 8.428 -0.018 RESID 139 (R): N 116.366 116.366 123.342 -6.976 RESID 139 (R): HA 4.230 4.230 4.642 -0.412 RESID 139 (R): CA 56.300 56.300 55.776 0.524 RESID 139 (R): CB 28.700 28.700 31.579 -2.879 RESID 139 (R): H 8.080 8.080 8.211 -0.131 RESID 140 (L): N 126.460 126.460 116.830 9.630 RESID 140 (L): HA 4.220 4.220 3.854 0.366 RESID 140 (L): CA 56.500 56.500 56.828 -0.328 RESID 140 (L): CB 41.496 41.496 40.226 1.270 RESID 140 (L): H 7.740 7.740 8.473 -0.733 RESID 141 (S): N 119.190 119.190 116.376 2.814 RESID 141 (S): HA 4.390 4.390 4.394 -0.004 RESID 141 (S): CA 56.384 56.384 58.431 -2.047 RESID 141 (S): CB 62.996 62.996 63.909 -0.913 RESID 141 (S): H 8.430 8.430 7.939 0.491 RESID 142 (P): CA 64.840 64.840 64.534 0.306 RESID 142 (P): CB 31.345 31.345 31.682 -0.337 RESID 143 (V): N 116.900 116.900 117.198 -0.298 RESID 143 (V): HA 4.100 4.100 3.935 0.165 RESID 143 (V): CA 63.800 63.800 63.574 0.226 RESID 143 (V): CB 31.400 31.400 30.358 1.042 RESID 143 (V): H 7.780 7.780 7.637 0.143 RESID 144 (A): N 125.700 125.700 122.111 3.589 RESID 144 (A): HA 4.390 4.390 3.950 0.440 RESID 144 (A): CA 54.200 54.200 54.985 -0.785 RESID 144 (A): CB 18.361 18.361 18.435 -0.074 RESID 144 (A): H 7.970 7.970 7.590 0.380 RESID 145 (E): N 120.000 120.000 118.575 1.425 RESID 145 (E): HA 3.920 3.920 3.958 -0.038 RESID 145 (E): CA 59.400 59.400 59.576 -0.176 RESID 145 (E): CB 28.400 28.400 28.703 -0.303 RESID 145 (E): H 8.600 8.600 7.835 0.765 RESID 146 (E): N 119.022 119.022 119.224 -0.202 RESID 146 (E): HA 4.050 4.050 4.057 -0.007 RESID 146 (E): CA 58.422 58.422 58.838 -0.416 RESID 146 (E): CB 28.172 28.172 28.569 -0.397 RESID 146 (E): H 8.070 8.070 8.142 -0.072 RESID 147 (F): N 117.023 117.023 118.558 -1.535 RESID 147 (F): HA 4.523 4.523 4.223 0.299 RESID 147 (F): CA 58.592 58.592 61.819 -3.227 RESID 147 (F): CB 40.344 40.344 38.771 1.573 RESID 147 (F): H 8.161 8.161 7.972 0.189 RESID 148 (R): N 120.085 120.085 120.790 -0.705 RESID 148 (R): HA 4.136 4.136 4.142 -0.006 RESID 148 (R): CA 57.700 57.700 58.937 -1.237 RESID 148 (R): CB 30.400 30.400 29.938 0.462 RESID 148 (R): H 8.325 8.325 8.107 0.218 RESID 149 (D): N 118.530 118.530 119.347 -0.817 RESID 149 (D): HA 4.310 4.310 4.513 -0.203 RESID 149 (D): CA 54.600 54.600 56.804 -2.204 RESID 149 (D): CB 41.000 41.000 40.716 0.284 RESID 149 (D): H 8.270 8.270 8.391 -0.121 RESID 150 (R): N 126.460 126.460 119.449 7.011 RESID 150 (R): HA 4.180 4.180 4.079 0.101 RESID 150 (R): CA 56.850 56.850 58.318 -1.468 RESID 150 (R): CB 30.451 30.451 30.008 0.443 RESID 150 (R): H 7.860 7.860 8.435 -0.575 RESID 152 (R): CA 55.764 55.764 59.403 -3.639 RESID 152 (R): CB 30.014 30.014 30.112 -0.098 RESID 153 (T): N 115.832 115.832 114.774 1.058 RESID 153 (T): HA 4.350 4.350 4.077 0.273 RESID 153 (T): CA 61.200 61.200 66.421 -5.221 RESID 153 (T): CB 69.400 69.400 68.454 0.946 RESID 153 (T): H 8.170 8.170 8.097 0.073 RESID 154 (H): N 129.120 129.120 123.068 6.052 RESID 154 (H): HA 4.650 4.650 4.191 0.459 RESID 154 (H): CA 56.800 56.800 59.039 -2.239 RESID 154 (H): CB 30.400 30.400 29.403 0.997 RESID 154 (H): H 7.950 7.950 8.223 -0.273 RESID 155 (V): N 120.620 120.620 117.586 3.034 RESID 155 (V): HA 4.012 4.012 3.410 0.602 RESID 155 (V): CA 62.300 62.300 65.932 -3.632 RESID 155 (V): CB 31.600 31.600 30.360 1.240 RESID 155 (V): H 7.910 7.910 7.300 0.610 RESID 156 (D): N 121.147 121.147 121.111 0.036 RESID 156 (D): HA 4.440 4.440 4.290 0.150 RESID 156 (D): CA 57.384 57.384 58.048 -0.664 RESID 156 (D): CB 40.140 40.140 40.832 -0.692 RESID 156 (D): H 8.100 8.100 8.252 -0.152 RESID 157 (S): N 116.366 116.366 116.467 -0.101 RESID 157 (S): HA 4.220 4.220 4.184 0.036 RESID 157 (S): CA 61.500 61.500 61.762 -0.262 RESID 157 (S): CB 62.500 62.500 63.092 -0.592 RESID 157 (S): H 8.700 8.700 8.152 0.548 RESID 158 (L): N 123.272 123.272 123.134 0.138 RESID 158 (L): HA 4.520 4.520 4.273 0.247 RESID 158 (L): CA 57.140 57.140 58.091 -0.951 RESID 158 (L): CB 40.900 40.900 41.847 -0.947 RESID 158 (L): H 7.790 7.790 7.840 -0.050 RESID 159 (R): N 119.553 119.553 116.189 3.364 RESID 159 (R): HA 4.530 4.530 4.124 0.406 RESID 159 (R): CA 56.800 56.800 59.069 -2.269 RESID 159 (R): CB 29.000 29.000 30.236 -1.236 RESID 159 (R): H 8.650 8.650 7.943 0.707 RESID 160 (T): N 115.304 115.304 115.538 -0.234 RESID 160 (T): HA 3.880 3.880 4.051 -0.171 RESID 160 (T): CA 65.300 65.300 66.145 -0.845 RESID 160 (T): CB 68.900 68.900 68.453 0.447 RESID 160 (T): H 8.100 8.100 7.386 0.714 RESID 161 (Q): N 122.440 122.440 118.772 3.668 RESID 161 (Q): HA 4.220 4.220 4.317 -0.097 RESID 161 (Q): CA 56.900 56.900 58.011 -1.111 RESID 161 (Q): CB 26.160 26.160 28.858 -2.697 RESID 161 (Q): H 8.070 8.070 8.151 -0.081 RESID 162 (L): N 115.398 115.398 121.397 -5.999 RESID 162 (L): HA 4.220 4.220 4.466 -0.246 RESID 162 (L): CA 56.500 56.500 55.857 0.643 RESID 162 (L): CB 41.000 41.000 40.715 0.285 RESID 162 (L): H 7.980 7.980 7.811 0.169 RESID 163 (A): N 122.210 122.210 123.277 -1.067 RESID 163 (A): HA 4.260 4.260 4.056 0.204 RESID 163 (A): CA 56.560 56.560 57.149 -0.589 RESID 163 (A): CB 15.000 15.000 16.047 -1.047 RESID 163 (A): H 7.460 7.460 8.289 -0.829 RESID 164 (P): CA 62.800 62.800 65.549 -2.749 RESID 164 (P): CB 31.500 31.500 31.350 0.150 RESID 165 (H): N 120.080 120.080 117.199 2.881 RESID 165 (H): HA 4.390 4.390 4.218 0.172 RESID 165 (H): CA 56.000 56.000 59.959 -3.959 RESID 165 (H): CB 28.400 28.400 29.648 -1.248 RESID 165 (H): H 8.060 8.060 7.794 0.266 RESID 166 (S): N 116.366 116.366 115.459 0.907 RESID 166 (S): HA 4.300 4.300 4.284 0.016 RESID 166 (S): CA 61.200 61.200 61.646 -0.446 RESID 166 (S): CB 63.000 63.000 63.368 -0.368 RESID 166 (S): H 8.040 8.040 8.466 -0.426 RESID 167 (E): N 121.678 121.678 121.363 0.315 RESID 167 (E): HA 3.922 3.922 4.048 -0.126 RESID 167 (E): CA 62.800 62.800 59.080 3.720 RESID 167 (E): CB 31.100 31.100 29.745 1.355 RESID 167 (E): H 7.760 7.760 7.676 0.084 RESID 168 (Q): N 121.147 121.147 119.698 1.449 RESID 168 (Q): HA 4.320 4.320 4.172 0.148 RESID 168 (Q): CA 55.300 55.300 58.846 -3.546 RESID 168 (Q): CB 28.200 28.200 28.682 -0.482 RESID 168 (Q): H 8.450 8.450 8.640 -0.190 RESID 170 (R): CA 58.370 58.370 59.244 -0.874 RESID 170 (R): CB 28.900 28.900 30.142 -1.242 RESID 171 (E): N 117.960 117.960 119.948 -1.988 RESID 171 (E): HA 4.140 4.140 4.189 -0.049 RESID 171 (E): CA 57.300 57.300 59.095 -1.795 RESID 171 (E): CB 29.200 29.200 29.541 -0.341 RESID 171 (E): H 7.730 7.730 7.782 -0.052 RESID 172 (S): N 116.366 116.366 116.428 -0.062 RESID 172 (S): HA 4.270 4.270 4.108 0.162 RESID 172 (S): CA 58.000 58.000 61.829 -3.829 RESID 172 (S): CB 63.000 63.000 63.089 -0.089 RESID 172 (S): H 8.320 8.320 8.592 -0.272 RESID 173 (L): N 124.866 124.866 121.977 2.889 RESID 173 (L): HA 4.352 4.352 4.069 0.283 RESID 173 (L): CA 54.540 54.540 57.352 -2.812 RESID 173 (L): CB 41.400 41.400 41.444 -0.044 RESID 173 (L): H 8.260 8.260 7.677 0.583 RESID 174 (A): N 126.460 126.460 121.548 4.912 RESID 174 (A): HA 4.270 4.270 3.787 0.483 RESID 174 (A): CA 55.400 55.400 54.785 0.615 RESID 174 (A): CB 17.200 17.200 17.977 -0.777 RESID 174 (A): H 8.210 8.210 7.416 0.794 RESID 175 (Q): N 117.430 117.430 118.290 -0.860 RESID 175 (Q): HA 4.060 4.060 3.989 0.071 RESID 175 (Q): CA 58.600 58.600 58.200 0.400 RESID 175 (Q): CB 27.400 27.400 28.659 -1.259 RESID 175 (Q): H 8.450 8.450 7.778 0.672 RESID 176 (R): N 119.550 119.550 121.183 -1.633 RESID 176 (R): HA 4.180 4.180 3.901 0.279 RESID 176 (R): CA 56.900 56.900 59.740 -2.840 RESID 176 (R): CB 29.300 29.300 30.182 -0.882 RESID 176 (R): H 8.070 8.070 8.226 -0.156 RESID 177 (L): N 115.840 115.840 116.340 -0.500 RESID 177 (L): HA 4.180 4.180 3.878 0.302 RESID 177 (L): CA 56.900 56.900 57.907 -1.008 RESID 177 (L): CB 40.100 40.100 40.898 -0.798 RESID 177 (L): H 8.330 8.330 7.466 0.864 RESID 178 (A): N 121.220 121.220 121.406 -0.186 RESID 178 (A): HA 3.880 3.880 3.921 -0.041 RESID 178 (A): CA 54.600 54.600 54.727 -0.127 RESID 178 (A): CB 16.900 16.900 17.970 -1.069 RESID 178 (A): H 8.570 8.570 7.536 1.034 RESID 179 (E): N 118.490 118.490 119.944 -1.454 RESID 179 (E): HA 4.180 4.180 4.055 0.125 RESID 179 (E): CA 56.600 56.600 59.282 -2.682 RESID 179 (E): CB 29.000 29.000 29.643 -0.643 RESID 179 (E): H 7.680 7.680 8.023 -0.343 RESID 180 (L): N 117.730 117.730 117.963 -0.233 RESID 180 (L): HA 4.265 4.265 4.111 0.154 RESID 180 (L): CA 55.020 55.020 57.214 -2.194 RESID 180 (L): CB 41.100 41.100 41.633 -0.533 RESID 180 (L): H 7.680 7.680 7.457 0.223 RESID 181 (K): N 117.400 117.400 119.250 -1.850 RESID 181 (K): HA 4.480 4.480 3.950 0.530 RESID 181 (K): CA 61.900 61.900 58.630 3.270 RESID 181 (K): CB 31.800 31.800 32.709 -0.909 RESID 181 (K): H 7.510 7.510 7.978 -0.468 RESID 182 (S): N 114.010 114.010 113.278 0.732 RESID 182 (S): HA 4.350 4.350 4.316 0.035 RESID 182 (S): CA 58.000 58.000 59.221 -1.221 RESID 182 (S): CB 63.300 63.300 63.833 -0.533 RESID 182 (S): H 7.920 7.920 7.806 0.114 RESID 183 (N): N 123.040 123.040 119.040 4.000 RESID 183 (N): HA 4.310 4.310 4.663 -0.353 RESID 183 (N): CA 55.115 55.115 53.049 2.066 RESID 183 (N): CB 37.838 37.838 38.432 -0.594 RESID 183 (N): H 8.250 8.250 7.520 0.730 RESID 184 (P): CA 63.180 63.180 64.738 -1.558 RESID 184 (P): CB 31.400 31.400 32.344 -0.944 RESID 185 (T): N 114.240 114.240 110.718 3.522 RESID 185 (T): HA 4.270 4.270 4.313 -0.043 RESID 185 (T): CA 61.200 61.200 62.691 -1.491 RESID 185 (T): CB 69.100 69.100 69.507 -0.407 RESID 185 (T): H 8.150 8.150 8.113 0.037 RESID 186 (L): N 123.270 123.270 120.948 2.322 RESID 186 (L): HA 4.350 4.350 4.464 -0.114 RESID 186 (L): CA 55.000 55.000 55.379 -0.379 RESID 186 (L): CB 41.000 41.000 43.966 -2.966 RESID 186 (L): H 8.430 8.430 8.105 0.325 RESID 187 (N): N 119.020 119.020 121.308 -2.288 RESID 187 (N): HA 4.530 4.530 4.956 -0.426 RESID 187 (N): CA 53.400 53.400 52.833 0.568 RESID 187 (N): CB 37.900 37.900 39.295 -1.395 RESID 187 (N): H 8.370 8.370 8.594 -0.224 RESID 188 (E): N 123.270 123.270 123.957 -0.687 RESID 188 (E): HA 4.000 4.000 4.500 -0.500 RESID 188 (E): CA 61.700 61.700 56.100 5.600 RESID 188 (E): CB 32.100 32.100 29.382 2.718 RESID 188 (E): H 7.870 7.870 8.704 -0.834 RESID 189 (Y): N 122.210 122.210 124.696 -2.486 RESID 189 (Y): HA 4.440 4.440 4.765 -0.325 RESID 189 (Y): CA 57.120 57.120 57.323 -0.203 RESID 189 (Y): CB 40.000 40.000 40.462 -0.462 RESID 189 (Y): H 8.590 8.590 8.286 0.304 RESID 190 (H): N 124.866 124.866 129.057 -4.191 RESID 190 (H): HA 4.780 4.780 4.643 0.137 RESID 190 (H): CA 56.000 56.000 55.212 0.788 RESID 190 (H): CB 29.400 29.400 28.972 0.428 RESID 190 (H): H 8.420 8.420 9.092 -0.672 RESID 191 (S): N 117.429 117.429 120.078 -2.649 RESID 191 (S): HA 4.140 4.140 4.408 -0.268 RESID 191 (S): CA 58.140 58.140 59.403 -1.263 RESID 191 (S): CB 63.140 63.140 63.161 -0.021 RESID 191 (S): H 8.270 8.270 8.570 -0.300 RESID 192 (S): N 124.335 124.335 122.346 1.989 RESID 192 (S): HA 4.730 4.730 4.457 0.273 RESID 192 (S): CA 59.020 59.020 59.830 -0.810 RESID 192 (S): CB 63.000 63.000 63.828 -0.828 RESID 192 (S): H 8.010 8.010 8.329 -0.319 RESID 193 (A): N 125.930 125.930 121.832 4.098 RESID 193 (A): HA 4.310 4.310 4.421 -0.111 RESID 193 (A): CA 52.300 52.300 52.809 -0.509 RESID 193 (A): CB 18.000 18.000 18.586 -0.586 RESID 193 (A): H 8.100 8.100 8.314 -0.214 RESID 194 (K): N 126.460 126.460 120.954 5.506 RESID 194 (K): HA 4.220 4.220 4.397 -0.177 RESID 194 (K): CA 56.600 56.600 56.895 -0.295 RESID 194 (K): CB 33.000 33.000 33.001 -0.001 RESID 194 (K): H 7.860 7.860 8.425 -0.565 RESID 195 (S): N 117.429 117.429 115.254 2.175 RESID 195 (S): HA 4.430 4.430 4.854 -0.424 RESID 195 (S): CA 58.499 58.499 56.915 1.584 RESID 195 (S): CB 63.129 63.129 62.875 0.254 RESID 195 (S): H 8.240 8.240 8.645 -0.405 RESID 196 (H): N 122.440 122.440 124.790 -2.350 RESID 196 (H): HA 4.222 4.222 4.275 -0.053 RESID 196 (H): CA 55.743 55.743 58.909 -3.166 RESID 196 (H): CB 28.566 28.566 30.285 -1.718 RESID 196 (H): H 8.044 8.044 8.783 -0.739 RESID 197 (L): N 117.429 117.429 120.694 -3.265 RESID 197 (L): HA 4.179 4.179 3.998 0.181 RESID 197 (L): CA 54.540 54.540 59.307 -4.767 RESID 197 (L): CB 40.040 40.040 41.788 -1.748 RESID 197 (L): H 8.044 8.044 8.570 -0.526 RESID 198 (K): N 117.430 117.430 118.661 -1.231 RESID 198 (K): HA 4.140 4.140 4.188 -0.048 RESID 198 (K): CA 57.600 57.600 59.173 -1.573 RESID 198 (K): CB 32.000 32.000 32.009 -0.009 RESID 198 (K): H 7.510 7.510 8.191 -0.681 RESID 199 (S): N 114.315 114.315 116.775 -2.460 RESID 199 (S): HA 4.310 4.310 3.884 0.426 RESID 199 (S): CA 62.000 62.000 61.855 0.145 RESID 199 (S): CB 63.600 63.600 62.818 0.782 RESID 199 (S): H 7.930 7.930 8.235 -0.305 RESID 200 (L): N 124.335 124.335 122.525 1.810 RESID 200 (L): HA 4.260 4.260 4.063 0.197 RESID 200 (L): CA 55.200 55.200 57.371 -2.171 RESID 200 (L): CB 41.200 41.200 41.752 -0.552 RESID 200 (L): H 8.170 8.170 7.941 0.229 RESID 201 (G): N 109.990 109.990 106.280 3.710 RESID 201 (G): CA 44.700 44.700 46.834 -2.134 RESID 201 (G): H 8.290 8.290 7.678 0.612 RESID 202 (E): N 126.460 126.460 119.106 7.354 RESID 202 (E): HA 4.220 4.220 4.268 -0.048 RESID 202 (E): CA 56.600 56.600 58.181 -1.581 RESID 202 (E): CB 32.800 32.800 30.086 2.714 RESID 202 (E): H 7.750 7.750 7.859 -0.109 RESID 203 (K): CA 55.775 55.775 54.604 1.171 RESID 203 (K): CB 32.283 32.283 32.857 -0.574 RESID 204 (A): N 125.390 125.390 120.992 4.398 RESID 204 (A): HA 4.310 4.310 4.534 -0.224 RESID 204 (A): CA 52.000 52.000 50.789 1.211 RESID 204 (A): CB 18.400 18.400 20.910 -2.510 RESID 204 (A): H 8.180 8.180 7.067 1.113 RESID 205 (R): N 121.150 121.150 118.427 2.723 RESID 205 (R): HA 4.270 4.270 4.308 -0.038 RESID 205 (R): CA 56.384 56.384 53.928 2.456 RESID 205 (R): CB 29.193 29.193 28.932 0.261 RESID 205 (R): H 8.350 8.350 8.517 -0.167 RESID 206 (P): CA 62.600 62.600 64.719 -2.119 RESID 206 (P): CB 31.400 31.400 31.893 -0.493 RESID 207 (A): N 125.400 125.400 118.895 6.505 RESID 207 (A): HA 4.308 4.308 4.263 0.045 RESID 207 (A): CA 51.700 51.700 53.721 -2.021 RESID 207 (A): CB 18.200 18.200 18.474 -0.274 RESID 207 (A): H 8.400 8.400 7.963 0.437 RESID 208 (L): N 121.680 121.680 118.928 2.752 RESID 208 (L): HA 4.480 4.480 4.305 0.175 RESID 208 (L): CA 55.100 55.100 56.263 -1.163 RESID 208 (L): CB 41.200 41.200 42.537 -1.337 RESID 208 (L): H 8.180 8.180 7.608 0.572 RESID 209 (E): N 121.147 121.147 119.829 1.318 RESID 209 (E): HA 4.180 4.180 3.928 0.252 RESID 209 (E): CA 56.477 56.477 59.605 -3.128 RESID 209 (E): CB 29.250 29.250 28.555 0.695 RESID 209 (E): H 8.380 8.380 7.931 0.449 RESID 210 (D): N 121.147 121.147 119.871 1.276 RESID 210 (D): HA 4.260 4.260 4.649 -0.389 RESID 210 (D): CA 55.000 55.000 56.676 -1.676 RESID 210 (D): CB 37.200 37.200 40.751 -3.551 RESID 210 (D): H 8.280 8.280 8.473 -0.193 RESID 211 (L): N 122.210 122.210 118.930 3.280 RESID 211 (L): HA 4.220 4.220 4.038 0.182 RESID 211 (L): CA 57.400 57.400 56.257 1.143 RESID 211 (L): CB 39.430 39.430 41.527 -2.097 RESID 211 (L): H 8.640 8.640 7.679 0.961 RESID 212 (R): N 119.550 119.550 118.407 1.143 RESID 212 (R): HA 4.220 4.220 3.938 0.282 RESID 212 (R): CA 57.400 57.400 59.181 -1.780 RESID 212 (R): CB 29.600 29.600 30.413 -0.813 RESID 212 (R): H 7.910 7.910 7.800 0.110 RESID 213 (H): CA 56.200 56.200 57.155 -0.955 RESID 213 (H): CB 31.900 31.900 30.252 1.648 RESID 214 (S): N 116.366 116.366 116.815 -0.449 RESID 214 (S): HA 4.265 4.265 4.369 -0.104 RESID 214 (S): CA 61.100 61.100 56.905 4.195 RESID 214 (S): CB 63.100 63.100 62.016 1.084 RESID 214 (S): H 8.140 8.140 7.013 1.127 RESID 215 (L): N 130.565 130.565 124.817 5.748 RESID 215 (L): HA 4.730 4.730 4.460 0.270 RESID 215 (L): CA 54.900 54.900 54.773 0.128 RESID 215 (L): CB 42.000 42.000 43.673 -1.673 RESID 215 (L): H 7.890 7.890 7.530 0.360 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.516 0.664 ----- RESID 4 (Q): -2.152 -0.139 ----- -0.120 -2.808 0.242 RESID 5 (S): 4.678 0.916 ----- 0.868 -0.633 0.063 RESID 6 (Q): 2.100 ----- ----- -2.089 0.222 -0.005 RESID 7 (W): -0.411 0.044 ----- -0.574 -0.346 -0.100 RESID 8 (D): 1.259 0.145 ----- -0.305 -1.618 1.184 RESID 9 (K): -0.098 -0.008 ----- -0.366 -0.522 0.646 RESID 10 (V): 2.617 -0.398 ----- -0.952 -0.075 -0.932 RESID 11 (K): 3.023 -0.014 ----- 0.069 -0.851 0.774 RESID 12 (D): -0.639 -0.279 ----- -0.292 -1.206 0.093 RESID 13 (F): -2.036 0.470 ----- -1.453 0.691 -0.008 RESID 14 (A): -0.412 0.240 ----- -0.249 -0.766 1.320 RESID 15 (N): 4.664 0.153 ----- 0.899 0.138 1.378 RESID 16 (V): -5.195 0.005 ----- -2.881 0.289 0.464 RESID 17 (Y): -5.434 0.392 ----- -1.490 1.854 -0.261 RESID 18 (V): -6.241 0.835 ----- -2.956 -0.233 0.788 RESID 19 (D): 3.136 0.154 ----- -1.272 -2.153 0.776 RESID 20 (A): -4.214 -0.038 ----- -1.127 -0.202 -0.891 RESID 21 (V): 0.600 -0.098 ----- 0.854 -0.740 -0.263 RESID 22 (K): 0.443 0.177 ----- -0.085 -0.888 -0.175 RESID 23 (D): 2.374 0.057 ----- -0.636 -1.852 1.011 RESID 24 (S): 3.667 0.234 ----- 0.941 0.234 -0.011 RESID 25 (G): -2.592 ----- ----- -2.312 ----- -0.185 RESID 26 (R): 2.638 0.161 ----- -4.550 -1.620 0.454 RESID 27 (D): 2.657 -0.328 ----- 1.230 -1.206 0.185 RESID 28 (Y): -0.890 -0.337 ----- -2.226 -0.392 -0.293 RESID 29 (V): 4.811 0.565 ----- 1.831 -0.425 0.122 RESID 30 (S): 1.509 -0.027 ----- -0.750 -0.922 1.339 RESID 31 (Q): -0.023 0.103 ----- -0.467 -0.951 0.210 RESID 32 (F): -2.477 0.026 ----- -0.620 -1.876 -0.434 RESID 33 (E): 3.583 1.196 ----- 0.437 0.204 0.377 RESID 34 (S): -3.902 0.067 ----- -2.654 0.458 0.171 RESID 35 (S): 1.534 0.236 ----- -3.595 1.694 -0.613 RESID 36 (S): -2.604 0.288 ----- -3.270 0.585 0.602 RESID 37 (L): 0.248 0.156 ----- -0.624 -0.597 0.901 RESID 38 (G): 3.784 ----- ----- -0.232 ----- -0.736 RESID 39 (Q): -1.585 0.232 ----- -1.280 0.542 0.589 RESID 40 (Q): -0.218 0.007 ----- -0.966 0.360 0.021 RESID 41 (L): -5.011 0.259 ----- -2.664 -0.236 0.182 RESID 42 (N): -1.622 0.129 ----- -2.713 -1.590 0.004 RESID 43 (L): -1.933 0.465 ----- -2.311 -0.081 1.838 RESID 44 (N): 2.217 0.099 ----- -3.708 -2.373 1.020 RESID 45 (L): 2.133 -0.309 ----- -2.317 -0.404 1.319 RESID 46 (L): -1.701 0.204 ----- -2.671 -2.657 1.256 RESID 47 (E): 4.760 -0.060 ----- -0.741 -0.913 -0.423 RESID 48 (N): -1.764 -0.185 ----- -2.228 0.005 0.019 RESID 49 (W): 0.517 -0.031 ----- -3.414 -1.743 0.236 RESID 50 (D): 10.826 0.022 ----- -0.796 -1.707 0.440 RESID 51 (T): 0.215 0.147 ----- -2.039 -0.311 -0.121 RESID 52 (L): 1.876 0.287 ----- -0.967 -0.129 -0.236 RESID 53 (G): 1.061 ----- ----- -0.602 ----- -0.259 RESID 54 (S): -1.556 0.150 ----- -1.928 0.118 -0.373 RESID 55 (T): 2.533 -0.447 ----- 0.515 -0.625 0.301 RESID 56 (V): 6.291 -0.734 ----- 4.992 -1.166 -0.008 RESID 57 (S): 1.308 -0.035 ----- -0.117 -0.585 -0.817 RESID 58 (Q): 14.348 -0.130 ----- -0.523 0.207 -0.347 RESID 59 (L): 2.146 0.339 ----- -3.466 0.220 -0.357 RESID 60 (Q): 1.669 0.174 ----- -3.237 -0.365 -0.327 RESID 61 (E): 2.000 0.222 ----- -2.430 -0.890 0.118 RESID 62 (R): 0.529 -0.066 ----- -0.356 -1.244 -0.597 RESID 63 (L): -1.920 0.012 ----- -1.088 -0.218 0.546 RESID 64 (G): -3.422 ----- ----- -3.909 ----- -1.071 RESID 65 (P): ----- ----- ----- -2.057 -0.139 ----- RESID 66 (L): 4.053 0.305 ----- -5.856 2.143 0.504 RESID 67 (T): -0.951 0.372 ----- -6.770 2.568 -0.234 RESID 68 (R): 0.195 0.257 ----- -0.728 -1.169 1.407 RESID 69 (D): -3.563 -0.118 ----- -2.330 -1.232 0.239 RESID 70 (F): 0.775 0.196 ----- 1.479 0.520 0.319 RESID 71 (W): -2.256 0.801 ----- -3.485 -0.633 -0.127 RESID 72 (D): 3.888 0.892 ----- -1.216 -0.352 0.625 RESID 73 (N): -1.285 -0.142 ----- -2.127 1.137 0.063 RESID 74 (L): 3.639 -0.046 ----- -3.051 -0.784 -0.055 RESID 75 (E): 0.808 0.205 ----- -0.924 -0.353 0.383 RESID 76 (K): -0.606 0.003 ----- -0.555 -0.005 0.324 RESID 77 (E): -3.223 0.323 ----- -5.398 -1.076 0.475 RESID 78 (T): 7.859 0.501 ----- 1.639 0.791 -0.757 RESID 79 (D): -1.845 0.118 ----- 0.106 -1.544 1.128 RESID 80 (W): 1.920 -0.078 ----- -0.997 -3.417 -0.194 RESID 81 (V): 1.421 0.403 ----- -5.162 -1.832 -0.810 RESID 82 (R): -0.791 0.520 ----- -1.092 -0.305 -1.354 RESID 83 (Q): -0.261 0.264 ----- -2.884 0.333 0.323 RESID 84 (E): 0.606 0.172 ----- -0.875 -0.487 -0.433 RESID 85 (M): -3.124 0.299 ----- -4.133 0.825 0.346 RESID 86 (N): 2.448 0.054 ----- 0.321 -0.798 0.888 RESID 87 (K): -0.229 0.196 ----- -0.905 -1.248 -0.375 RESID 88 (D): 1.933 0.097 ----- -0.357 -1.118 -0.748 RESID 89 (L): 2.396 0.550 ----- -1.623 -1.208 1.483 RESID 90 (E): 2.011 -0.080 ----- 0.548 -1.172 0.513 RESID 91 (E): -0.943 -0.002 ----- -0.664 -1.387 -0.646 RESID 92 (V): 6.657 -0.064 ----- -0.351 -2.843 0.154 RESID 93 (K): 2.492 -0.329 ----- 1.157 -0.614 1.309 RESID 94 (Q): -0.411 -0.238 ----- -0.257 -0.700 -0.438 RESID 95 (K): -0.183 -0.140 ----- -0.272 -1.452 -0.078 RESID 96 (V): -5.138 0.559 ----- -4.291 -0.006 0.392 RESID 97 (Q): 2.414 -0.186 ----- 0.732 -1.753 -0.863 RESID 98 (P): ----- ----- ----- 2.268 -1.533 ----- RESID 99 (Y): 0.943 0.339 ----- -0.288 0.719 -0.397 RESID 100 (L): 0.297 -0.619 ----- 3.858 -3.017 -0.088 RESID 101 (D): -0.695 -0.934 ----- 4.213 -1.368 0.010 RESID 102 (E): 0.960 0.267 ----- -0.226 1.872 -0.215 RESID 103 (F): 6.752 0.382 ----- -3.929 1.024 0.621 RESID 104 (Q): 5.368 0.207 ----- -2.846 0.758 -0.499 RESID 105 (K): -1.647 0.029 ----- -1.135 0.126 -0.652 RESID 106 (K): -3.300 0.023 ----- -1.667 0.223 -0.243 RESID 107 (W): 0.401 0.049 ----- -5.511 -0.917 0.646 RESID 108 (K): 0.862 0.480 ----- -0.216 -1.856 -0.508 RESID 109 (E): 0.566 -0.134 ----- -0.753 -0.395 0.289 RESID 110 (D): 1.558 -0.134 ----- 0.257 -0.550 -0.240 RESID 111 (V): 5.615 ----- ----- 0.212 -0.186 1.934 RESID 112 (E): -0.616 0.195 ----- -1.024 -1.651 0.032 RESID 113 (L): 2.415 0.624 ----- -3.899 0.357 0.286 RESID 114 (Y): 0.500 0.528 ----- -4.929 -0.692 0.138 RESID 115 (R): 0.847 0.985 ----- -3.952 0.960 -0.259 RESID 116 (Q): -0.703 0.429 ----- -0.935 -0.182 0.719 RESID 117 (K): -0.807 0.423 ----- -1.655 0.614 0.351 RESID 118 (A): 2.878 0.442 ----- -1.219 -0.307 0.428 RESID 119 (S): 1.060 -0.594 ----- 1.415 -0.897 0.396 RESID 120 (P): ----- ----- ----- -0.020 -0.698 ----- RESID 121 (Q): -6.153 0.323 ----- -3.090 0.682 -0.314 RESID 122 (G): 2.428 ----- ----- -2.139 ----- -0.493 RESID 123 (A): -0.269 0.013 ----- -2.578 -0.093 0.162 RESID 124 (E): 1.948 0.124 ----- -1.767 -0.170 0.781 RESID 125 (L): -0.359 0.235 ----- -2.640 -0.337 -0.467 RESID 126 (Q): 3.880 0.174 ----- -2.096 -0.420 -0.005 RESID 127 (E): 2.604 0.318 ----- -1.179 -1.960 0.473 RESID 128 (S): 1.669 -0.073 ----- -4.024 0.528 0.099 RESID 129 (A): 10.301 ----- ----- 0.400 -0.199 0.091 RESID 130 (R): 2.487 -0.262 ----- -1.143 -0.049 0.482 RESID 131 (Q): 0.866 -0.040 ----- 0.262 -1.895 0.178 RESID 132 (K): 3.347 0.143 ----- -0.907 -0.673 -0.624 RESID 133 (L): 2.110 0.119 ----- -0.912 -1.426 0.374 RESID 134 (Q): 3.600 0.168 ----- -0.460 4.742 -0.145 RESID 135 (E): 4.402 0.161 ----- -1.607 -0.906 -0.619 RESID 136 (L): -3.698 -0.262 ----- 0.246 -2.592 -0.267 RESID 137 (Q): 4.482 -0.338 ----- 0.626 -3.433 -0.682 RESID 138 (G): -1.310 ----- ----- -0.532 ----- -0.018 RESID 139 (R): -6.976 -0.412 ----- 0.524 -2.879 -0.131 RESID 140 (L): 9.630 0.366 ----- -0.328 1.270 -0.733 RESID 141 (S): 2.814 -0.004 ----- -2.047 -0.913 0.491 RESID 142 (P): ----- ----- ----- 0.306 -0.337 ----- RESID 143 (V): -0.298 0.165 ----- 0.226 1.042 0.143 RESID 144 (A): 3.589 0.440 ----- -0.785 -0.074 0.380 RESID 145 (E): 1.425 -0.038 ----- -0.176 -0.303 0.765 RESID 146 (E): -0.202 -0.007 ----- -0.416 -0.397 -0.072 RESID 147 (F): -1.535 0.299 ----- -3.227 1.573 0.189 RESID 148 (R): -0.705 -0.006 ----- -1.237 0.462 0.218 RESID 149 (D): -0.817 -0.203 ----- -2.204 0.284 -0.121 RESID 150 (R): 7.011 0.101 ----- -1.468 0.443 -0.575 RESID 152 (R): ----- ----- ----- -3.639 -0.098 ----- RESID 153 (T): 1.058 0.273 ----- -5.221 0.946 0.073 RESID 154 (H): 6.052 0.459 ----- -2.239 0.997 -0.273 RESID 155 (V): 3.034 0.602 ----- -3.632 1.240 0.610 RESID 156 (D): 0.036 0.150 ----- -0.664 -0.692 -0.152 RESID 157 (S): -0.101 0.036 ----- -0.262 -0.592 0.548 RESID 158 (L): 0.138 0.247 ----- -0.951 -0.947 -0.050 RESID 159 (R): 3.364 0.406 ----- -2.269 -1.236 0.707 RESID 160 (T): -0.234 -0.171 ----- -0.845 0.447 0.714 RESID 161 (Q): 3.668 -0.097 ----- -1.111 -2.697 -0.081 RESID 162 (L): -5.999 -0.246 ----- 0.643 0.285 0.169 RESID 163 (A): -1.067 0.204 ----- -0.589 -1.047 -0.829 RESID 164 (P): ----- ----- ----- -2.749 0.150 ----- RESID 165 (H): 2.881 0.172 ----- -3.959 -1.248 0.266 RESID 166 (S): 0.907 0.016 ----- -0.446 -0.368 -0.426 RESID 167 (E): 0.315 -0.126 ----- 3.720 1.355 0.084 RESID 168 (Q): 1.449 0.148 ----- -3.546 -0.482 -0.190 RESID 170 (R): ----- ----- ----- -0.874 -1.242 ----- RESID 171 (E): -1.988 -0.049 ----- -1.795 -0.341 -0.052 RESID 172 (S): -0.062 0.162 ----- -3.829 -0.089 -0.272 RESID 173 (L): 2.889 0.283 ----- -2.812 -0.044 0.583 RESID 174 (A): 4.912 0.483 ----- 0.615 -0.777 0.794 RESID 175 (Q): -0.860 0.071 ----- 0.400 -1.259 0.672 RESID 176 (R): -1.633 0.279 ----- -2.840 -0.882 -0.156 RESID 177 (L): -0.500 0.302 ----- -1.008 -0.798 0.864 RESID 178 (A): -0.186 -0.041 ----- -0.127 -1.069 1.034 RESID 179 (E): -1.454 0.125 ----- -2.682 -0.643 -0.343 RESID 180 (L): -0.233 0.154 ----- -2.194 -0.533 0.223 RESID 181 (K): -1.850 0.530 ----- 3.270 -0.909 -0.468 RESID 182 (S): 0.732 0.035 ----- -1.221 -0.533 0.114 RESID 183 (N): 4.000 -0.353 ----- 2.066 -0.594 0.730 RESID 184 (P): ----- ----- ----- -1.558 -0.944 ----- RESID 185 (T): 3.522 -0.043 ----- -1.491 -0.407 0.037 RESID 186 (L): 2.322 -0.114 ----- -0.379 -2.966 0.325 RESID 187 (N): -2.288 -0.426 ----- 0.568 -1.395 -0.224 RESID 188 (E): -0.687 -0.500 ----- 5.600 2.718 -0.834 RESID 189 (Y): -2.486 -0.325 ----- -0.203 -0.462 0.304 RESID 190 (H): -4.191 0.137 ----- 0.788 0.428 -0.672 RESID 191 (S): -2.649 -0.268 ----- -1.263 -0.021 -0.300 RESID 192 (S): 1.989 0.273 ----- -0.810 -0.828 -0.319 RESID 193 (A): 4.098 -0.111 ----- -0.509 -0.586 -0.214 RESID 194 (K): 5.506 -0.177 ----- -0.295 -0.001 -0.565 RESID 195 (S): 2.175 -0.424 ----- 1.584 0.254 -0.405 RESID 196 (H): -2.350 -0.053 ----- -3.166 -1.718 -0.739 RESID 197 (L): -3.265 0.181 ----- -4.767 -1.748 -0.526 RESID 198 (K): -1.231 -0.048 ----- -1.573 -0.009 -0.681 RESID 199 (S): -2.460 0.426 ----- 0.145 0.782 -0.305 RESID 200 (L): 1.810 0.197 ----- -2.171 -0.552 0.229 RESID 201 (G): 3.710 ----- ----- -2.134 ----- 0.612 RESID 202 (E): 7.354 -0.048 ----- -1.581 2.714 -0.109 RESID 203 (K): ----- ----- ----- 1.171 -0.574 ----- RESID 204 (A): 4.398 -0.224 ----- 1.211 -2.510 1.113 RESID 205 (R): 2.723 -0.038 ----- 2.456 0.261 -0.167 RESID 206 (P): ----- ----- ----- -2.119 -0.493 ----- RESID 207 (A): 6.505 0.045 ----- -2.021 -0.274 0.437 RESID 208 (L): 2.752 0.175 ----- -1.163 -1.337 0.572 RESID 209 (E): 1.318 0.252 ----- -3.128 0.695 0.449 RESID 210 (D): 1.276 -0.389 ----- -1.676 -3.551 -0.193 RESID 211 (L): 3.280 0.182 ----- 1.143 -2.097 0.961 RESID 212 (R): 1.143 0.282 ----- -1.780 -0.813 0.110 RESID 213 (H): ----- ----- ----- -0.955 1.648 ----- RESID 214 (S): -0.449 -0.104 ----- 4.195 1.084 1.127 RESID 215 (L): 5.748 0.270 ----- 0.128 -1.673 0.360 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 200 Average Difference: -0.966 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 204 Average Difference: -0.097 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.228 ppm Count: 212 Average Difference: 1.118 +/- 1.932 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 205 Average Difference: 0.466 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 200 Average Difference: -0.114 +/- 0.581 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 123.151 -1.473 RESID 2 (E): HA 4.488 4.488 4.429 0.059 RESID 2 (E): CA 56.418 56.418 55.543 0.875 RESID 2 (E): CB 29.014 29.014 29.765 -0.751 RESID 2 (E): H 8.276 8.276 8.332 -0.056 RESID 3 (P): CA 62.923 62.923 62.852 0.070 RESID 3 (P): CB 31.547 31.547 32.616 -1.069 RESID 4 (Q): N 121.147 121.147 118.067 3.080 RESID 4 (Q): HA 4.349 4.349 4.376 -0.027 RESID 4 (Q): CA 55.450 55.450 57.578 -2.128 RESID 4 (Q): CB 28.854 28.854 28.943 -0.089 RESID 4 (Q): H 8.500 8.500 8.562 -0.062 RESID 5 (S): N 117.429 117.429 108.872 8.557 RESID 5 (S): HA 4.329 4.329 3.026 1.303 RESID 5 (S): CA 58.100 58.100 57.642 0.458 RESID 5 (S): CB 63.485 63.485 62.925 0.560 RESID 5 (S): H 8.370 8.370 7.713 0.657 RESID 6 (Q): N 123.803 123.803 122.477 1.326 RESID 6 (Q): CA 56.330 56.330 59.309 -2.979 RESID 6 (Q): CB 28.800 28.800 28.817 -0.017 RESID 6 (Q): H 8.620 8.620 8.315 0.305 RESID 7 (W): N 119.022 119.022 116.965 2.057 RESID 7 (W): HA 4.394 4.394 4.509 -0.115 RESID 7 (W): CA 59.800 59.800 58.870 0.930 RESID 7 (W): CB 27.800 27.800 28.079 -0.279 RESID 7 (W): H 7.970 7.970 8.215 -0.245 RESID 8 (D): N 121.678 121.678 120.547 1.131 RESID 8 (D): HA 4.409 4.409 4.401 0.008 RESID 8 (D): CA 56.912 56.912 57.199 -0.287 RESID 8 (D): CB 38.400 38.400 40.376 -1.976 RESID 8 (D): H 8.440 8.440 6.886 1.554 RESID 9 (K): N 120.616 120.616 120.679 -0.063 RESID 9 (K): HA 4.090 4.090 4.145 -0.055 RESID 9 (K): CA 58.277 58.277 58.459 -0.182 RESID 9 (K): CB 31.550 31.550 32.214 -0.664 RESID 9 (K): H 7.830 7.830 7.204 0.626 RESID 10 (V): N 118.491 118.491 115.613 2.878 RESID 10 (V): HA 3.830 3.830 4.165 -0.335 RESID 10 (V): CA 65.630 65.630 66.856 -1.226 RESID 10 (V): CB 31.300 31.300 31.354 -0.054 RESID 10 (V): H 7.160 7.160 8.418 -1.258 RESID 11 (K): N 122.210 122.210 118.977 3.233 RESID 11 (K): HA 3.880 3.880 3.866 0.014 RESID 11 (K): CA 59.460 59.460 59.363 0.097 RESID 11 (K): CB 31.200 31.200 31.996 -0.796 RESID 11 (K): H 8.660 8.660 7.814 0.846 RESID 12 (D): N 119.553 119.553 120.821 -1.268 RESID 12 (D): HA 4.140 4.140 4.473 -0.333 RESID 12 (D): CA 57.381 57.381 57.437 -0.056 RESID 12 (D): CB 39.800 39.800 40.999 -1.199 RESID 12 (D): H 7.790 7.790 7.705 0.085 RESID 13 (F): N 116.500 116.500 118.619 -2.119 RESID 13 (F): HA 4.690 4.690 4.195 0.495 RESID 13 (F): CA 58.662 58.662 60.336 -1.674 RESID 13 (F): CB 38.700 38.700 37.722 0.978 RESID 13 (F): H 7.680 7.680 7.678 0.002 RESID 14 (A): N 122.209 122.209 123.398 -1.189 RESID 14 (A): HA 4.008 4.008 3.730 0.278 RESID 14 (A): CA 54.550 54.550 54.734 -0.184 RESID 14 (A): CB 17.250 17.250 18.066 -0.816 RESID 14 (A): H 8.760 8.760 7.178 1.582 RESID 15 (N): N 119.553 119.553 114.885 4.668 RESID 15 (N): HA 4.520 4.520 4.317 0.203 RESID 15 (N): CA 56.084 56.084 55.389 0.695 RESID 15 (N): CB 38.544 38.544 38.401 0.143 RESID 15 (N): H 8.930 8.930 7.481 1.449 RESID 16 (V): N 116.897 116.897 122.125 -5.228 RESID 16 (V): HA 3.590 3.590 3.657 -0.067 RESID 16 (V): CA 64.600 64.600 67.456 -2.856 RESID 16 (V): CB 31.800 31.800 31.464 0.336 RESID 16 (V): H 7.870 7.870 7.606 0.264 RESID 17 (Y): N 112.116 112.116 117.563 -5.447 RESID 17 (Y): HA 4.751 4.751 4.353 0.398 RESID 17 (Y): CA 59.040 59.040 60.687 -1.647 RESID 17 (Y): CB 39.060 39.060 37.156 1.904 RESID 17 (Y): H 8.000 8.000 8.336 -0.336 RESID 18 (V): N 114.241 114.241 121.178 -6.937 RESID 18 (V): HA 4.220 4.220 3.463 0.757 RESID 18 (V): CA 63.520 63.520 66.769 -3.249 RESID 18 (V): CB 31.128 31.128 31.406 -0.278 RESID 18 (V): H 7.600 7.600 6.764 0.836 RESID 19 (D): N 123.272 123.272 120.046 3.226 RESID 19 (D): HA 4.523 4.523 4.374 0.149 RESID 19 (D): CA 56.445 56.445 57.721 -1.276 RESID 19 (D): CB 38.700 38.700 40.883 -2.183 RESID 19 (D): H 8.890 8.890 8.234 0.656 RESID 20 (A): N 118.491 118.491 122.585 -4.094 RESID 20 (A): HA 4.230 4.230 4.336 -0.106 RESID 20 (A): CA 54.100 54.100 55.263 -1.163 RESID 20 (A): CB 18.760 18.760 19.074 -0.314 RESID 20 (A): H 6.630 6.630 7.569 -0.939 RESID 21 (V): N 116.897 116.897 116.340 0.557 RESID 21 (V): HA 3.664 3.664 3.858 -0.194 RESID 21 (V): CA 66.200 66.200 65.376 0.824 RESID 21 (V): CB 30.460 30.460 31.580 -1.120 RESID 21 (V): H 7.410 7.410 7.807 -0.397 RESID 22 (K): N 121.147 121.147 119.306 1.841 RESID 22 (K): HA 4.222 4.222 4.089 0.133 RESID 22 (K): CA 59.300 59.300 59.003 0.297 RESID 22 (K): CB 31.100 31.100 31.646 -0.546 RESID 22 (K): H 8.180 8.180 8.522 -0.342 RESID 23 (D): N 121.278 121.278 119.740 1.538 RESID 23 (D): HA 4.566 4.566 4.504 0.062 RESID 23 (D): CA 56.300 56.300 57.077 -0.777 RESID 23 (D): CB 38.800 38.800 40.800 -2.000 RESID 23 (D): H 8.860 8.860 7.942 0.918 RESID 24 (S): N 118.491 118.491 115.089 3.402 RESID 24 (S): HA 4.132 4.132 3.856 0.276 RESID 24 (S): CA 61.600 61.600 60.742 0.858 RESID 24 (S): CB 62.442 62.442 62.187 0.255 RESID 24 (S): H 7.950 7.950 7.939 0.011 RESID 25 (G): N 108.377 108.377 110.877 -2.500 RESID 25 (G): CA 44.400 44.400 46.691 -2.291 RESID 25 (G): H 7.560 7.560 7.672 -0.112 RESID 26 (R): N 124.240 124.240 121.827 2.413 RESID 26 (R): HA 4.303 4.303 4.120 0.183 RESID 26 (R): CA 54.000 54.000 59.311 -5.311 RESID 26 (R): CB 28.240 28.240 30.037 -1.797 RESID 26 (R): H 8.200 8.200 7.738 0.462 RESID 27 (D): N 121.678 121.678 118.717 2.961 RESID 27 (D): HA 4.211 4.211 4.569 -0.358 RESID 27 (D): CA 58.380 58.380 57.175 1.205 RESID 27 (D): CB 40.400 40.400 41.502 -1.102 RESID 27 (D): H 7.880 7.880 7.680 0.200 RESID 28 (Y): N 121.440 121.440 121.512 -0.072 RESID 28 (Y): HA 4.480 4.480 4.256 0.224 RESID 28 (Y): CA 57.800 57.800 60.062 -2.262 RESID 28 (Y): CB 38.322 38.322 38.526 -0.204 RESID 28 (Y): H 8.020 8.020 8.231 -0.211 RESID 29 (V): N 123.272 123.272 118.794 4.478 RESID 29 (V): HA 4.040 4.040 3.400 0.640 RESID 29 (V): CA 66.400 66.400 64.736 1.664 RESID 29 (V): CB 30.500 30.500 31.006 -0.506 RESID 29 (V): H 8.280 8.280 8.282 -0.002 RESID 30 (S): N 117.429 117.429 116.060 1.369 RESID 30 (S): HA 4.000 4.000 4.048 -0.048 RESID 30 (S): CA 61.070 61.070 62.111 -1.041 RESID 30 (S): CB 62.000 62.000 62.876 -0.876 RESID 30 (S): H 8.930 8.930 7.547 1.383 RESID 31 (Q): N 121.147 121.147 121.538 -0.391 RESID 31 (Q): HA 4.136 4.136 4.057 0.079 RESID 31 (Q): CA 58.210 58.210 58.570 -0.360 RESID 31 (Q): CB 27.600 27.600 28.416 -0.816 RESID 31 (Q): H 7.740 7.740 7.431 0.309 RESID 32 (F): N 117.429 117.429 119.810 -2.381 RESID 32 (F): HA 4.020 4.020 3.997 0.023 RESID 32 (F): CA 60.600 60.600 61.447 -0.847 RESID 32 (F): CB 36.896 36.896 38.785 -1.889 RESID 32 (F): H 7.200 7.200 7.675 -0.475 RESID 33 (E): N 122.210 122.210 118.733 3.477 RESID 33 (E): HA 4.769 4.769 3.586 1.183 RESID 33 (E): CA 59.220 59.220 58.881 0.339 RESID 33 (E): CB 29.240 29.240 28.964 0.276 RESID 33 (E): H 8.160 8.160 7.727 0.433 RESID 34 (S): N 109.991 109.991 113.752 -3.761 RESID 34 (S): HA 4.309 4.309 4.237 0.072 RESID 34 (S): CA 58.240 58.240 60.547 -2.307 RESID 34 (S): CB 63.260 63.260 62.816 0.444 RESID 34 (S): H 7.890 7.890 7.683 0.207 RESID 35 (S): N 120.085 120.085 118.457 1.628 RESID 35 (S): HA 4.354 4.354 4.101 0.253 RESID 35 (S): CA 58.100 58.100 61.680 -3.580 RESID 35 (S): CB 64.398 64.398 62.726 1.672 RESID 35 (S): H 7.420 7.420 7.982 -0.562 RESID 36 (S): N 116.130 116.130 118.774 -2.644 RESID 36 (S): HA 4.350 4.350 4.099 0.251 RESID 36 (S): CA 58.600 58.600 61.859 -3.259 RESID 36 (S): CB 63.370 63.370 62.824 0.546 RESID 36 (S): H 8.100 8.100 7.537 0.563 RESID 37 (L): N 121.678 121.678 121.531 0.147 RESID 37 (L): HA 4.222 4.222 4.093 0.129 RESID 37 (L): CA 56.400 56.400 57.056 -0.656 RESID 37 (L): CB 41.200 41.200 41.829 -0.629 RESID 37 (L): H 8.290 8.290 7.434 0.856 RESID 38 (G): N 108.400 108.400 104.676 3.724 RESID 38 (G): CA 46.220 46.220 46.492 -0.272 RESID 38 (G): H 7.280 7.280 8.053 -0.773 RESID 39 (Q): N 120.920 120.920 121.942 -1.022 RESID 39 (Q): HA 4.092 4.092 4.054 0.038 RESID 39 (Q): CA 57.423 57.423 58.855 -1.432 RESID 39 (Q): CB 28.847 28.847 28.431 0.416 RESID 39 (Q): H 8.360 8.360 7.759 0.601 RESID 40 (Q): N 118.648 118.648 118.865 -0.217 RESID 40 (Q): HA 4.040 4.040 4.103 -0.063 RESID 40 (Q): CA 57.471 57.471 58.349 -0.878 RESID 40 (Q): CB 28.777 28.777 28.348 0.430 RESID 40 (Q): H 7.630 7.630 7.711 -0.081 RESID 41 (L): N 116.800 116.800 121.847 -5.047 RESID 41 (L): HA 4.222 4.222 3.979 0.243 RESID 41 (L): CA 55.400 55.400 58.130 -2.731 RESID 41 (L): CB 41.754 41.754 41.997 -0.243 RESID 41 (L): H 8.010 8.010 7.898 0.112 RESID 42 (N): N 115.840 115.840 117.514 -1.674 RESID 42 (N): HA 4.485 4.485 4.420 0.065 RESID 42 (N): CA 53.500 53.500 56.210 -2.710 RESID 42 (N): CB 37.000 37.000 38.610 -1.610 RESID 42 (N): H 7.840 7.840 7.745 0.095 RESID 43 (L): N 118.490 118.490 120.349 -1.859 RESID 43 (L): HA 4.480 4.480 4.060 0.420 RESID 43 (L): CA 55.502 55.502 57.877 -2.375 RESID 43 (L): CB 41.200 41.200 41.410 -0.210 RESID 43 (L): H 9.670 9.670 7.928 1.742 RESID 44 (N): N 119.553 119.553 117.331 2.222 RESID 44 (N): HA 4.520 4.520 4.696 -0.176 RESID 44 (N): CA 52.770 52.770 56.300 -3.530 RESID 44 (N): CB 36.200 36.200 38.380 -2.180 RESID 44 (N): H 8.950 8.950 8.038 0.912 RESID 45 (L): N 119.553 119.553 117.616 1.937 RESID 45 (L): HA 4.048 4.048 4.608 -0.560 RESID 45 (L): CA 55.569 55.569 57.641 -2.072 RESID 45 (L): CB 41.250 41.250 41.617 -0.367 RESID 45 (L): H 8.970 8.970 7.819 1.151 RESID 46 (L): N 116.900 116.900 119.695 -2.795 RESID 46 (L): HA 4.351 4.351 4.264 0.087 RESID 46 (L): CA 54.684 54.684 57.573 -2.889 RESID 46 (L): CB 39.800 39.800 42.348 -2.548 RESID 46 (L): H 8.450 8.450 7.476 0.974 RESID 47 (E): N 122.741 122.741 119.521 3.220 RESID 47 (E): HA 4.018 4.018 3.906 0.112 RESID 47 (E): CA 58.280 58.280 59.384 -1.104 RESID 47 (E): CB 28.800 28.800 29.137 -0.337 RESID 47 (E): H 7.490 7.490 8.195 -0.705 RESID 48 (N): N 117.200 117.200 118.409 -1.209 RESID 48 (N): HA 4.300 4.300 4.564 -0.264 RESID 48 (N): CA 53.550 53.550 55.934 -2.385 RESID 48 (N): CB 38.490 38.490 37.898 0.592 RESID 48 (N): H 8.450 8.450 8.446 0.004 RESID 49 (W): N 119.320 119.320 121.180 -1.860 RESID 49 (W): HA 4.300 4.300 4.446 -0.146 RESID 49 (W): CA 56.200 56.200 59.812 -3.612 RESID 49 (W): CB 27.800 27.800 29.160 -1.361 RESID 49 (W): H 8.050 8.050 7.704 0.346 RESID 50 (D): N 124.860 124.860 117.413 7.447 RESID 50 (D): HA 4.690 4.690 4.884 -0.194 RESID 50 (D): CA 54.180 54.180 55.602 -1.422 RESID 50 (D): CB 40.318 40.318 43.627 -3.309 RESID 50 (D): H 8.470 8.470 7.805 0.665 RESID 51 (T): N 114.240 114.240 112.672 1.568 RESID 51 (T): HA 4.250 4.250 4.521 -0.271 RESID 51 (T): CA 61.800 61.800 61.368 0.432 RESID 51 (T): CB 69.000 69.000 70.086 -1.086 RESID 51 (T): H 7.920 7.920 8.284 -0.364 RESID 52 (L): N 124.335 124.335 127.191 -2.856 RESID 52 (L): HA 4.261 4.261 4.255 0.006 RESID 52 (L): CA 54.800 54.800 56.379 -1.579 RESID 52 (L): CB 41.200 41.200 42.352 -1.152 RESID 52 (L): H 8.000 8.000 8.623 -0.624 RESID 53 (G): N 109.991 109.991 111.796 -1.805 RESID 53 (G): CA 44.700 44.700 44.677 0.023 RESID 53 (G): H 8.450 8.450 8.560 -0.111 RESID 54 (S): N 113.710 113.710 114.467 -0.757 RESID 54 (S): HA 4.480 4.480 4.332 0.148 RESID 54 (S): CA 57.300 57.300 59.565 -2.264 RESID 54 (S): CB 63.100 63.100 63.463 -0.363 RESID 54 (S): H 8.060 8.060 8.143 -0.083 RESID 55 (T): N 116.897 116.897 113.737 3.160 RESID 55 (T): HA 4.044 4.044 4.428 -0.384 RESID 55 (T): CA 61.700 61.700 62.354 -0.654 RESID 55 (T): CB 69.800 69.800 70.331 -0.531 RESID 55 (T): H 8.210 8.210 8.181 0.029 RESID 56 (V): N 123.300 123.300 119.400 3.900 RESID 56 (V): HA 3.793 3.793 3.739 0.054 RESID 56 (V): CA 66.384 66.384 63.698 2.686 RESID 56 (V): CB 30.268 30.268 30.125 0.143 RESID 56 (V): H 8.280 8.280 8.269 0.011 RESID 57 (S): N 117.429 117.429 114.722 2.707 RESID 57 (S): HA 4.136 4.136 4.405 -0.269 RESID 57 (S): CA 61.100 61.100 58.817 2.283 RESID 57 (S): CB 62.800 62.800 63.367 -0.567 RESID 57 (S): H 7.850 7.850 8.040 -0.190 RESID 58 (Q): N 128.580 128.580 118.185 10.395 RESID 58 (Q): HA 4.260 4.260 4.383 -0.123 RESID 58 (Q): CA 56.642 56.642 56.527 0.115 RESID 58 (Q): CB 29.023 29.023 29.258 -0.235 RESID 58 (Q): H 7.990 7.990 8.123 -0.133 RESID 59 (L): N 122.210 122.210 120.309 1.901 RESID 59 (L): HA 4.310 4.310 4.061 0.249 RESID 59 (L): CA 55.300 55.300 58.646 -3.346 RESID 59 (L): CB 41.160 41.160 40.947 0.213 RESID 59 (L): H 8.050 8.050 8.147 -0.097 RESID 60 (Q): N 120.085 120.085 118.904 1.181 RESID 60 (Q): HA 4.222 4.222 4.202 0.020 RESID 60 (Q): CA 55.960 55.960 59.140 -3.180 RESID 60 (Q): CB 27.900 27.900 28.018 -0.118 RESID 60 (Q): H 8.210 8.210 8.610 -0.400 RESID 61 (E): N 120.920 120.920 118.505 2.415 RESID 61 (E): HA 4.216 4.216 3.998 0.218 RESID 61 (E): CA 56.900 56.900 59.387 -2.487 RESID 61 (E): CB 28.500 28.500 29.281 -0.781 RESID 61 (E): H 8.590 8.590 8.688 -0.098 RESID 62 (R): N 118.833 118.833 117.960 0.873 RESID 62 (R): HA 4.161 4.161 4.226 -0.065 RESID 62 (R): CA 58.030 58.030 58.059 -0.029 RESID 62 (R): CB 29.400 29.400 30.357 -0.957 RESID 62 (R): H 7.680 7.680 8.299 -0.619 RESID 63 (L): N 118.790 118.790 120.670 -1.880 RESID 63 (L): HA 4.100 4.100 4.095 0.005 RESID 63 (L): CA 56.360 56.360 57.537 -1.177 RESID 63 (L): CB 41.130 41.130 41.385 -0.255 RESID 63 (L): H 8.320 8.320 7.753 0.567 RESID 64 (G): N 104.679 104.679 108.134 -3.455 RESID 64 (G): CA 44.145 44.145 48.061 -3.916 RESID 64 (G): H 7.220 7.220 8.373 -1.153 RESID 65 (P): CA 62.817 62.817 64.853 -2.036 RESID 65 (P): CB 31.290 31.290 31.438 -0.148 RESID 66 (L): N 124.866 124.866 120.868 3.998 RESID 66 (L): HA 4.609 4.609 4.329 0.280 RESID 66 (L): CA 52.900 52.900 58.688 -5.788 RESID 66 (L): CB 43.200 43.200 41.075 2.125 RESID 66 (L): H 8.550 8.550 8.011 0.539 RESID 67 (T): N 112.116 112.116 113.180 -1.064 RESID 67 (T): HA 4.824 4.824 4.453 0.371 RESID 67 (T): CA 59.240 59.240 66.213 -6.973 RESID 67 (T): CB 71.550 71.550 68.993 2.557 RESID 67 (T): H 7.650 7.650 7.934 -0.284 RESID 68 (R): N 120.085 120.085 119.788 0.297 RESID 68 (R): HA 4.230 4.230 3.968 0.262 RESID 68 (R): CA 58.600 58.600 59.329 -0.729 RESID 68 (R): CB 28.900 28.900 30.071 -1.171 RESID 68 (R): H 8.950 8.950 7.563 1.387 RESID 69 (D): N 116.366 116.366 119.892 -3.526 RESID 69 (D): HA 4.249 4.249 4.359 -0.110 RESID 69 (D): CA 56.100 56.100 58.429 -2.329 RESID 69 (D): CB 39.550 39.550 40.771 -1.221 RESID 69 (D): H 8.100 8.100 7.825 0.275 RESID 70 (F): N 119.553 119.553 118.882 0.671 RESID 70 (F): HA 4.090 4.090 3.923 0.167 RESID 70 (F): CA 60.700 60.700 59.281 1.419 RESID 70 (F): CB 38.100 38.100 37.648 0.452 RESID 70 (F): H 7.420 7.420 7.136 0.284 RESID 71 (W): N 120.085 120.085 122.243 -2.158 RESID 71 (W): HA 4.044 4.044 3.251 0.793 RESID 71 (W): CA 58.100 58.100 61.470 -3.370 RESID 71 (W): CB 28.100 28.100 28.731 -0.631 RESID 71 (W): H 6.950 6.950 7.114 -0.164 RESID 72 (D): N 121.450 121.450 117.696 3.754 RESID 72 (D): HA 4.310 4.310 3.435 0.875 RESID 72 (D): CA 55.350 55.350 56.327 -0.977 RESID 72 (D): CB 40.000 40.000 40.229 -0.229 RESID 72 (D): H 8.350 8.350 7.715 0.635 RESID 73 (N): N 117.200 117.200 118.617 -1.417 RESID 73 (N): HA 4.220 4.220 4.353 -0.133 RESID 73 (N): CA 54.500 54.500 56.462 -1.962 RESID 73 (N): CB 40.000 40.000 38.838 1.162 RESID 73 (N): H 7.700 7.700 7.645 0.055 RESID 74 (L): N 123.600 123.600 119.943 3.657 RESID 74 (L): HA 4.350 4.350 4.377 -0.027 RESID 74 (L): CA 54.700 54.700 57.720 -3.020 RESID 74 (L): CB 41.400 41.400 42.196 -0.796 RESID 74 (L): H 8.330 8.330 8.441 -0.111 RESID 75 (E): N 121.400 121.400 120.585 0.815 RESID 75 (E): HA 4.000 4.000 3.800 0.200 RESID 75 (E): CA 58.200 58.200 59.107 -0.907 RESID 75 (E): CB 28.400 28.400 28.746 -0.346 RESID 75 (E): H 8.600 8.600 8.243 0.357 RESID 76 (K): N 118.000 118.000 118.802 -0.802 RESID 76 (K): HA 4.117 4.117 4.115 0.002 RESID 76 (K): CA 58.400 58.400 58.945 -0.545 RESID 76 (K): CB 32.480 32.480 32.487 -0.007 RESID 76 (K): H 7.690 7.690 7.365 0.325 RESID 77 (E): N 115.835 115.835 119.102 -3.267 RESID 77 (E): HA 4.310 4.310 3.983 0.327 RESID 77 (E): CA 54.785 54.785 60.172 -5.388 RESID 77 (E): CB 28.355 28.355 29.433 -1.078 RESID 77 (E): H 8.290 8.290 7.839 0.451 RESID 78 (T): N 120.300 120.300 112.300 8.000 RESID 78 (T): HA 4.410 4.410 3.924 0.486 RESID 78 (T): CA 68.100 68.100 66.749 1.351 RESID 78 (T): CB 69.451 69.451 68.437 1.014 RESID 78 (T): H 7.490 7.490 8.292 -0.802 RESID 79 (D): N 120.085 120.085 121.852 -1.767 RESID 79 (D): HA 4.480 4.480 4.353 0.127 RESID 79 (D): CA 57.426 57.426 57.201 0.225 RESID 79 (D): CB 39.240 39.240 40.760 -1.520 RESID 79 (D): H 8.880 8.880 7.749 1.131 RESID 80 (W): N 123.803 123.803 121.953 1.850 RESID 80 (W): HA 4.280 4.280 4.346 -0.065 RESID 80 (W): CA 60.660 60.660 61.685 -1.025 RESID 80 (W): CB 27.000 27.000 30.377 -3.377 RESID 80 (W): H 7.760 7.760 7.970 -0.210 RESID 81 (V): N 118.790 118.790 117.240 1.550 RESID 81 (V): HA 4.280 4.280 3.897 0.383 RESID 81 (V): CA 61.200 61.200 66.244 -5.044 RESID 81 (V): CB 29.900 29.900 31.806 -1.907 RESID 81 (V): H 8.160 8.160 8.884 -0.724 RESID 82 (R): N 119.190 119.190 120.044 -0.854 RESID 82 (R): HA 4.480 4.480 3.987 0.493 RESID 82 (R): CA 58.400 58.400 59.358 -0.958 RESID 82 (R): CB 29.800 29.800 30.125 -0.325 RESID 82 (R): H 7.100 7.100 8.366 -1.266 RESID 83 (Q): N 117.960 117.960 118.344 -0.384 RESID 83 (Q): HA 4.222 4.222 3.964 0.258 RESID 83 (Q): CA 55.600 55.600 58.460 -2.860 RESID 83 (Q): CB 28.550 28.550 28.264 0.286 RESID 83 (Q): H 8.050 8.050 7.809 0.241 RESID 84 (E): N 119.022 119.022 118.773 0.249 RESID 84 (E): HA 4.100 4.100 3.969 0.131 RESID 84 (E): CA 57.300 57.300 58.261 -0.961 RESID 84 (E): CB 28.600 28.600 29.033 -0.433 RESID 84 (E): H 7.920 7.920 8.315 -0.395 RESID 85 (M): N 117.565 117.565 120.487 -2.922 RESID 85 (M): HA 4.265 4.265 3.986 0.279 RESID 85 (M): CA 55.020 55.020 59.239 -4.219 RESID 85 (M): CB 33.000 33.000 32.160 0.840 RESID 85 (M): H 8.230 8.230 7.664 0.566 RESID 86 (N): N 119.022 119.022 116.272 2.750 RESID 86 (N): HA 4.570 4.570 4.457 0.113 RESID 86 (N): CA 56.000 56.000 56.537 -0.537 RESID 86 (N): CB 37.700 37.700 38.543 -0.843 RESID 86 (N): H 8.600 8.600 7.730 0.870 RESID 87 (K): N 120.273 120.273 120.321 -0.048 RESID 87 (K): HA 4.100 4.100 3.878 0.222 RESID 87 (K): CA 59.000 59.000 59.654 -0.654 RESID 87 (K): CB 30.900 30.900 32.209 -1.309 RESID 87 (K): H 7.220 7.220 7.561 -0.341 RESID 88 (D): N 121.147 121.147 118.793 2.354 RESID 88 (D): HA 4.480 4.480 4.421 0.059 RESID 88 (D): CA 56.840 56.840 57.006 -0.166 RESID 88 (D): CB 39.450 39.450 40.586 -1.136 RESID 88 (D): H 7.390 7.390 8.033 -0.643 RESID 89 (L): N 122.741 122.741 120.341 2.400 RESID 89 (L): HA 4.470 4.470 3.902 0.568 RESID 89 (L): CA 57.000 57.000 58.655 -1.655 RESID 89 (L): CB 41.000 41.000 42.170 -1.170 RESID 89 (L): H 8.910 8.910 7.413 1.497 RESID 90 (E): N 119.553 119.553 117.545 2.008 RESID 90 (E): HA 4.050 4.050 4.123 -0.073 RESID 90 (E): CA 59.100 59.100 58.620 0.480 RESID 90 (E): CB 28.556 28.556 29.681 -1.125 RESID 90 (E): H 8.260 8.260 7.766 0.494 RESID 91 (E): N 119.190 119.190 120.206 -1.016 RESID 91 (E): HA 4.136 4.136 4.151 -0.015 RESID 91 (E): CA 58.600 58.600 59.288 -0.688 RESID 91 (E): CB 28.600 28.600 29.866 -1.266 RESID 91 (E): H 7.470 7.470 7.864 -0.394 RESID 92 (V): N 122.230 122.230 116.003 6.227 RESID 92 (V): HA 3.837 3.837 3.927 -0.090 RESID 92 (V): CA 65.900 65.900 66.440 -0.540 RESID 92 (V): CB 29.200 29.200 32.074 -2.874 RESID 92 (V): H 8.420 8.420 8.281 0.139 RESID 93 (K): N 121.300 121.300 118.460 2.840 RESID 93 (K): HA 3.836 3.836 4.206 -0.370 RESID 93 (K): CA 59.900 59.900 58.840 1.060 RESID 93 (K): CB 31.277 31.277 31.928 -0.651 RESID 93 (K): H 9.000 9.000 7.582 1.418 RESID 94 (Q): N 116.900 116.900 117.298 -0.398 RESID 94 (Q): HA 4.094 4.094 4.328 -0.234 RESID 94 (Q): CA 57.731 57.731 57.963 -0.232 RESID 94 (Q): CB 27.700 27.700 28.374 -0.674 RESID 94 (Q): H 7.320 7.320 7.863 -0.543 RESID 95 (K): N 119.190 119.190 119.592 -0.402 RESID 95 (K): HA 4.137 4.137 4.219 -0.082 RESID 95 (K): CA 57.700 57.700 58.416 -0.716 RESID 95 (K): CB 31.800 31.800 33.229 -1.429 RESID 95 (K): H 7.590 7.590 7.689 -0.099 RESID 96 (V): N 111.000 111.000 115.967 -4.967 RESID 96 (V): HA 4.138 4.138 3.805 0.333 RESID 96 (V): CA 61.600 61.600 65.929 -4.329 RESID 96 (V): CB 31.500 31.500 31.609 -0.109 RESID 96 (V): H 7.960 7.960 7.759 0.201 RESID 97 (Q): N 122.210 122.210 119.325 2.885 RESID 97 (Q): HA 4.030 4.030 3.961 0.069 RESID 97 (Q): CA 59.226 59.226 59.554 -0.328 RESID 97 (Q): CB 24.578 24.578 26.978 -2.400 RESID 97 (Q): H 7.380 7.380 8.198 -0.818 RESID 98 (P): CA 65.400 65.400 63.156 2.244 RESID 98 (P): CB 30.336 30.336 31.762 -1.426 RESID 99 (Y): N 116.900 116.900 113.985 2.915 RESID 99 (Y): HA 4.480 4.480 4.186 0.294 RESID 99 (Y): CA 58.446 58.446 57.848 0.598 RESID 99 (Y): CB 36.344 36.344 34.823 1.521 RESID 99 (Y): H 7.100 7.100 7.275 -0.175 RESID 100 (L): N 123.270 123.270 121.210 2.060 RESID 100 (L): HA 3.964 3.964 4.469 -0.505 RESID 100 (L): CA 57.300 57.300 53.617 3.683 RESID 100 (L): CB 40.950 40.950 43.478 -2.528 RESID 100 (L): H 7.500 7.500 7.538 -0.038 RESID 101 (D): N 119.500 119.500 118.607 0.893 RESID 101 (D): HA 3.810 3.810 4.831 -1.021 RESID 101 (D): CA 58.200 58.200 54.212 3.988 RESID 101 (D): CB 39.100 39.100 40.365 -1.265 RESID 101 (D): H 8.450 8.450 8.581 -0.131 RESID 102 (E): N 121.221 121.221 120.776 0.445 RESID 102 (E): HA 4.222 4.222 3.946 0.276 RESID 102 (E): CA 59.200 59.200 58.858 0.342 RESID 102 (E): CB 31.100 31.100 28.741 2.360 RESID 102 (E): H 8.190 8.190 8.374 -0.184 RESID 103 (F): N 124.065 124.065 120.042 4.023 RESID 103 (F): HA 4.520 4.520 4.135 0.385 RESID 103 (F): CA 57.183 57.183 61.365 -4.182 RESID 103 (F): CB 38.608 38.608 37.651 0.957 RESID 103 (F): H 8.170 8.170 7.368 0.802 RESID 104 (Q): N 123.272 123.272 117.152 6.120 RESID 104 (Q): HA 4.222 4.222 4.053 0.169 RESID 104 (Q): CA 55.460 55.460 58.508 -3.048 RESID 104 (Q): CB 29.200 29.200 28.206 0.994 RESID 104 (Q): H 8.030 8.030 8.683 -0.653 RESID 105 (K): N 119.600 119.600 121.311 -1.711 RESID 105 (K): HA 4.136 4.136 4.097 0.039 RESID 105 (K): CA 57.830 57.830 58.819 -0.989 RESID 105 (K): CB 32.220 32.220 32.149 0.071 RESID 105 (K): H 7.800 7.800 7.741 0.059 RESID 106 (K): N 117.960 117.960 121.161 -3.201 RESID 106 (K): HA 4.093 4.093 4.078 0.015 RESID 106 (K): CA 57.860 57.860 59.586 -1.726 RESID 106 (K): CB 32.080 32.080 31.914 0.166 RESID 106 (K): H 7.740 7.740 8.033 -0.293 RESID 107 (W): N 119.320 119.320 118.618 0.702 RESID 107 (W): HA 4.310 4.310 4.234 0.076 RESID 107 (W): CA 54.900 54.900 60.324 -5.424 RESID 107 (W): CB 28.400 28.400 29.315 -0.915 RESID 107 (W): H 8.390 8.390 7.763 0.627 RESID 108 (K): N 120.390 120.390 119.420 0.970 RESID 108 (K): HA 4.350 4.350 3.813 0.537 RESID 108 (K): CA 58.170 58.170 58.269 -0.099 RESID 108 (K): CB 30.250 30.250 32.099 -1.849 RESID 108 (K): H 7.420 7.420 7.890 -0.470 RESID 109 (E): N 120.220 120.220 120.007 0.213 RESID 109 (E): HA 3.922 3.922 4.023 -0.101 RESID 109 (E): CA 58.230 58.230 59.124 -0.894 RESID 109 (E): CB 29.230 29.230 29.494 -0.264 RESID 109 (E): H 7.800 7.800 7.559 0.241 RESID 110 (D): N 121.678 121.678 119.837 1.841 RESID 110 (D): HA 4.096 4.096 4.211 -0.115 RESID 110 (D): CA 57.514 57.514 57.258 0.256 RESID 110 (D): CB 40.005 40.005 40.522 -0.517 RESID 110 (D): H 8.220 8.220 8.405 -0.185 RESID 111 (V): N 123.537 123.537 117.897 5.640 RESID 111 (V): CA 66.380 66.380 66.026 0.354 RESID 111 (V): CB 30.800 30.800 30.945 -0.145 RESID 111 (V): H 9.170 9.170 7.206 1.964 RESID 112 (E): N 120.200 120.200 120.744 -0.544 RESID 112 (E): HA 4.179 4.179 3.978 0.201 RESID 112 (E): CA 58.431 58.431 59.475 -1.044 RESID 112 (E): CB 27.878 27.878 29.506 -1.627 RESID 112 (E): H 7.540 7.540 7.540 0.000 RESID 113 (L): N 120.815 120.815 118.311 2.504 RESID 113 (L): HA 4.439 4.439 3.810 0.629 RESID 113 (L): CA 53.800 53.800 57.659 -3.859 RESID 113 (L): CB 41.060 41.060 40.697 0.363 RESID 113 (L): H 7.900 7.900 7.477 0.423 RESID 114 (Y): N 120.920 120.920 120.494 0.426 RESID 114 (Y): HA 4.520 4.520 4.031 0.489 RESID 114 (Y): CA 56.942 56.942 61.646 -4.704 RESID 114 (Y): CB 37.834 37.834 38.489 -0.655 RESID 114 (Y): H 8.370 8.370 8.150 0.220 RESID 115 (R): N 118.260 118.260 117.513 0.747 RESID 115 (R): HA 4.820 4.820 3.763 1.057 RESID 115 (R): CA 55.700 55.700 59.386 -3.686 RESID 115 (R): CB 30.600 30.600 29.495 1.105 RESID 115 (R): H 7.630 7.630 7.878 -0.248 RESID 116 (Q): N 116.670 116.670 117.022 -0.352 RESID 116 (Q): HA 4.480 4.480 4.044 0.436 RESID 116 (Q): CA 57.100 57.100 58.014 -0.914 RESID 116 (Q): CB 28.060 28.060 28.282 -0.222 RESID 116 (Q): H 7.980 7.980 7.292 0.688 RESID 117 (K): N 119.200 119.200 120.100 -0.900 RESID 117 (K): HA 4.211 4.211 3.854 0.357 RESID 117 (K): CA 56.700 56.700 58.407 -1.707 RESID 117 (K): CB 32.100 32.100 31.531 0.569 RESID 117 (K): H 7.780 7.780 7.418 0.362 RESID 118 (A): N 122.740 122.740 119.833 2.907 RESID 118 (A): HA 4.179 4.179 3.757 0.422 RESID 118 (A): CA 52.100 52.100 53.328 -1.228 RESID 118 (A): CB 18.100 18.100 18.305 -0.204 RESID 118 (A): H 8.100 8.100 7.721 0.379 RESID 119 (S): N 115.840 115.840 114.634 1.206 RESID 119 (S): HA 4.210 4.210 4.782 -0.572 RESID 119 (S): CA 55.900 55.900 54.596 1.304 RESID 119 (S): CB 62.900 62.900 63.872 -0.972 RESID 119 (S): H 7.800 7.800 7.409 0.391 RESID 120 (P): CA 63.074 63.074 62.965 0.109 RESID 120 (P): CB 31.408 31.408 32.071 -0.663 RESID 121 (Q): N 120.800 120.800 126.940 -6.140 RESID 121 (Q): HA 4.350 4.350 4.035 0.315 RESID 121 (Q): CA 55.800 55.800 58.848 -3.048 RESID 121 (Q): CB 28.300 28.300 27.689 0.611 RESID 121 (Q): H 8.450 8.450 8.648 -0.198 RESID 122 (G): N 109.991 109.991 107.413 2.578 RESID 122 (G): CA 44.500 44.500 46.642 -2.142 RESID 122 (G): H 8.380 8.380 8.860 -0.480 RESID 123 (A): N 124.866 124.866 125.235 -0.369 RESID 123 (A): HA 4.280 4.280 4.360 -0.080 RESID 123 (A): CA 52.440 52.440 54.950 -2.510 RESID 123 (A): CB 18.530 18.530 18.718 -0.188 RESID 123 (A): H 8.200 8.200 8.095 0.105 RESID 124 (E): N 120.000 120.000 118.166 1.834 RESID 124 (E): HA 4.265 4.265 4.142 0.123 RESID 124 (E): CA 56.533 56.533 58.435 -1.902 RESID 124 (E): CB 29.150 29.150 29.312 -0.162 RESID 124 (E): H 8.510 8.510 7.665 0.845 RESID 125 (L): N 122.740 122.740 122.724 0.016 RESID 125 (L): HA 4.222 4.222 4.067 0.155 RESID 125 (L): CA 55.600 55.600 58.324 -2.724 RESID 125 (L): CB 41.500 41.500 41.502 -0.002 RESID 125 (L): H 8.110 8.110 8.788 -0.678 RESID 126 (Q): N 120.616 120.616 116.629 3.987 RESID 126 (Q): HA 4.140 4.140 4.055 0.085 RESID 126 (Q): CA 56.600 56.600 58.415 -1.815 RESID 126 (Q): CB 28.200 28.200 28.134 0.066 RESID 126 (Q): H 8.190 8.190 8.181 0.009 RESID 127 (E): N 121.221 121.221 121.317 -0.096 RESID 127 (E): HA 4.480 4.480 4.139 0.341 RESID 127 (E): CA 57.800 57.800 58.880 -1.080 RESID 127 (E): CB 28.000 28.000 29.217 -1.217 RESID 127 (E): H 8.130 8.130 7.750 0.380 RESID 128 (S): N 117.960 117.960 116.650 1.310 RESID 128 (S): HA 4.140 4.140 4.276 -0.136 RESID 128 (S): CA 57.800 57.800 61.646 -3.846 RESID 128 (S): CB 63.860 63.860 63.288 0.572 RESID 128 (S): H 8.580 8.580 8.533 0.047 RESID 129 (A): N 132.300 132.300 123.300 9.000 RESID 129 (A): CA 53.505 53.505 54.153 -0.648 RESID 129 (A): CB 18.600 18.600 18.682 -0.082 RESID 129 (A): H 7.980 7.980 7.821 0.159 RESID 130 (R): N 119.553 119.553 116.625 2.928 RESID 130 (R): HA 4.274 4.274 4.577 -0.303 RESID 130 (R): CA 55.300 55.300 55.823 -0.523 RESID 130 (R): CB 31.600 31.600 30.848 0.753 RESID 130 (R): H 8.150 8.150 7.524 0.626 RESID 131 (Q): N 117.960 117.960 119.704 -1.744 RESID 131 (Q): HA 4.350 4.350 4.465 -0.115 RESID 131 (Q): CA 56.066 56.066 56.596 -0.530 RESID 131 (Q): CB 29.000 29.000 29.203 -0.203 RESID 131 (Q): H 7.880 7.880 7.480 0.400 RESID 132 (K): N 121.357 121.357 121.560 -0.203 RESID 132 (K): HA 4.136 4.136 4.452 -0.316 RESID 132 (K): CA 56.800 56.800 56.652 0.148 RESID 132 (K): CB 31.100 31.100 32.188 -1.088 RESID 132 (K): H 7.892 7.892 8.457 -0.566 RESID 133 (L): N 120.620 120.620 118.844 1.776 RESID 133 (L): HA 4.480 4.480 4.608 -0.128 RESID 133 (L): CA 53.900 53.900 53.473 0.427 RESID 133 (L): CB 41.230 41.230 43.764 -2.534 RESID 133 (L): H 8.320 8.320 7.548 0.772 RESID 134 (Q): N 121.147 121.147 120.522 0.625 RESID 134 (Q): HA 4.222 4.222 4.571 -0.349 RESID 134 (Q): CA 56.146 56.146 55.355 0.791 RESID 134 (Q): CB 31.813 31.813 30.251 1.562 RESID 134 (Q): H 7.870 7.870 8.348 -0.478 RESID 135 (E): N 121.678 121.678 120.125 1.553 RESID 135 (E): HA 4.136 4.136 4.105 0.031 RESID 135 (E): CA 55.904 55.904 57.173 -1.269 RESID 135 (E): CB 28.953 28.953 29.178 -0.225 RESID 135 (E): H 7.892 7.892 8.722 -0.830 RESID 136 (L): N 121.357 121.357 123.689 -2.332 RESID 136 (L): HA 4.351 4.351 4.519 -0.168 RESID 136 (L): CA 54.765 54.765 54.187 0.578 RESID 136 (L): CB 41.823 41.823 44.067 -2.244 RESID 136 (L): H 7.962 7.962 7.929 0.033 RESID 137 (Q): N 124.866 124.866 120.389 4.477 RESID 137 (Q): HA 4.222 4.222 4.245 -0.023 RESID 137 (Q): CA 56.300 56.300 56.090 0.210 RESID 137 (Q): CB 28.000 28.000 29.602 -1.603 RESID 137 (Q): H 7.938 7.938 8.265 -0.327 RESID 138 (G): N 111.054 111.054 112.889 -1.835 RESID 138 (G): CA 44.800 44.800 46.036 -1.236 RESID 138 (G): H 8.410 8.410 8.646 -0.236 RESID 139 (R): N 116.366 116.366 118.233 -1.867 RESID 139 (R): HA 4.230 4.230 4.291 -0.061 RESID 139 (R): CA 56.300 56.300 55.812 0.488 RESID 139 (R): CB 28.700 28.700 30.801 -2.101 RESID 139 (R): H 8.080 8.080 7.966 0.114 RESID 140 (L): N 126.460 126.460 121.634 4.826 RESID 140 (L): HA 4.220 4.220 4.109 0.111 RESID 140 (L): CA 56.500 56.500 56.129 0.371 RESID 140 (L): CB 41.496 41.496 41.387 0.109 RESID 140 (L): H 7.740 7.740 8.434 -0.694 RESID 141 (S): N 119.190 119.190 114.422 4.768 RESID 141 (S): HA 4.390 4.390 4.559 -0.169 RESID 141 (S): CA 56.384 56.384 57.148 -0.764 RESID 141 (S): CB 62.996 62.996 64.591 -1.595 RESID 141 (S): H 8.430 8.430 7.791 0.639 RESID 142 (P): CA 64.840 64.840 64.529 0.311 RESID 142 (P): CB 31.345 31.345 31.570 -0.225 RESID 143 (V): N 116.900 116.900 115.791 1.109 RESID 143 (V): HA 4.100 4.100 4.464 -0.364 RESID 143 (V): CA 63.800 63.800 63.513 0.287 RESID 143 (V): CB 31.400 31.400 30.668 0.732 RESID 143 (V): H 7.780 7.780 7.753 0.027 RESID 144 (A): N 125.700 125.700 121.710 3.990 RESID 144 (A): HA 4.390 4.390 4.011 0.379 RESID 144 (A): CA 54.200 54.200 55.110 -0.910 RESID 144 (A): CB 18.361 18.361 18.128 0.233 RESID 144 (A): H 7.970 7.970 7.587 0.383 RESID 145 (E): N 120.000 120.000 118.160 1.840 RESID 145 (E): HA 3.920 3.920 4.008 -0.088 RESID 145 (E): CA 59.400 59.400 59.477 -0.077 RESID 145 (E): CB 28.400 28.400 28.975 -0.575 RESID 145 (E): H 8.600 8.600 7.839 0.761 RESID 146 (E): N 119.022 119.022 120.050 -1.028 RESID 146 (E): HA 4.050 4.050 4.132 -0.082 RESID 146 (E): CA 58.422 58.422 59.032 -0.610 RESID 146 (E): CB 28.172 28.172 29.349 -1.177 RESID 146 (E): H 8.070 8.070 7.674 0.396 RESID 147 (F): N 117.023 117.023 120.662 -3.639 RESID 147 (F): HA 4.523 4.523 4.119 0.404 RESID 147 (F): CA 58.592 58.592 61.889 -3.297 RESID 147 (F): CB 40.344 40.344 39.409 0.935 RESID 147 (F): H 8.161 8.161 8.105 0.056 RESID 148 (R): N 120.085 120.085 119.090 0.995 RESID 148 (R): HA 4.136 4.136 3.905 0.231 RESID 148 (R): CA 57.700 57.700 59.891 -2.191 RESID 148 (R): CB 30.400 30.400 29.924 0.475 RESID 148 (R): H 8.325 8.325 8.470 -0.145 RESID 149 (D): N 118.530 118.530 117.792 0.738 RESID 149 (D): HA 4.310 4.310 4.471 -0.161 RESID 149 (D): CA 54.600 54.600 56.903 -2.303 RESID 149 (D): CB 41.000 41.000 40.747 0.253 RESID 149 (D): H 8.270 8.270 7.748 0.522 RESID 150 (R): N 126.460 126.460 119.520 6.940 RESID 150 (R): HA 4.180 4.180 4.031 0.149 RESID 150 (R): CA 56.850 56.850 58.077 -1.227 RESID 150 (R): CB 30.451 30.451 29.707 0.744 RESID 150 (R): H 7.860 7.860 8.064 -0.204 RESID 152 (R): CA 55.764 55.764 60.125 -4.361 RESID 152 (R): CB 30.014 30.014 30.182 -0.168 RESID 153 (T): N 115.832 115.832 114.860 0.972 RESID 153 (T): HA 4.350 4.350 4.092 0.258 RESID 153 (T): CA 61.200 61.200 66.344 -5.144 RESID 153 (T): CB 69.400 69.400 68.323 1.077 RESID 153 (T): H 8.170 8.170 8.013 0.157 RESID 154 (H): N 129.120 129.120 122.709 6.411 RESID 154 (H): HA 4.650 4.650 4.206 0.444 RESID 154 (H): CA 56.800 56.800 58.770 -1.970 RESID 154 (H): CB 30.400 30.400 29.330 1.070 RESID 154 (H): H 7.950 7.950 7.914 0.036 RESID 155 (V): N 120.620 120.620 117.779 2.841 RESID 155 (V): HA 4.012 4.012 3.377 0.635 RESID 155 (V): CA 62.300 62.300 65.967 -3.667 RESID 155 (V): CB 31.600 31.600 30.497 1.103 RESID 155 (V): H 7.910 7.910 7.269 0.641 RESID 156 (D): N 121.147 121.147 120.966 0.181 RESID 156 (D): HA 4.440 4.440 4.295 0.145 RESID 156 (D): CA 57.384 57.384 57.435 -0.051 RESID 156 (D): CB 40.140 40.140 40.706 -0.566 RESID 156 (D): H 8.100 8.100 8.366 -0.266 RESID 157 (S): N 116.366 116.366 116.306 0.060 RESID 157 (S): HA 4.220 4.220 4.176 0.044 RESID 157 (S): CA 61.500 61.500 61.547 -0.047 RESID 157 (S): CB 62.500 62.500 62.981 -0.481 RESID 157 (S): H 8.700 8.700 7.851 0.849 RESID 158 (L): N 123.272 123.272 123.190 0.082 RESID 158 (L): HA 4.520 4.520 4.041 0.479 RESID 158 (L): CA 57.140 57.140 58.243 -1.103 RESID 158 (L): CB 40.900 40.900 41.827 -0.927 RESID 158 (L): H 7.790 7.790 7.785 0.005 RESID 159 (R): N 119.553 119.553 116.609 2.944 RESID 159 (R): HA 4.530 4.530 4.082 0.449 RESID 159 (R): CA 56.800 56.800 59.292 -2.492 RESID 159 (R): CB 29.000 29.000 30.236 -1.236 RESID 159 (R): H 8.650 8.650 8.062 0.588 RESID 160 (T): N 115.304 115.304 114.384 0.920 RESID 160 (T): HA 3.880 3.880 4.102 -0.222 RESID 160 (T): CA 65.300 65.300 66.038 -0.738 RESID 160 (T): CB 68.900 68.900 68.295 0.605 RESID 160 (T): H 8.100 8.100 7.338 0.762 RESID 161 (Q): N 122.440 122.440 117.765 4.675 RESID 161 (Q): HA 4.220 4.220 4.489 -0.269 RESID 161 (Q): CA 56.900 56.900 57.489 -0.589 RESID 161 (Q): CB 26.160 26.160 28.959 -2.799 RESID 161 (Q): H 8.070 8.070 7.825 0.245 RESID 162 (L): N 115.398 115.398 120.855 -5.457 RESID 162 (L): HA 4.220 4.220 4.396 -0.176 RESID 162 (L): CA 56.500 56.500 56.089 0.411 RESID 162 (L): CB 41.000 41.000 40.457 0.543 RESID 162 (L): H 7.980 7.980 7.781 0.199 RESID 163 (A): N 122.210 122.210 123.022 -0.812 RESID 163 (A): HA 4.260 4.260 4.145 0.115 RESID 163 (A): CA 56.560 56.560 57.162 -0.602 RESID 163 (A): CB 15.000 15.000 16.242 -1.242 RESID 163 (A): H 7.460 7.460 8.348 -0.888 RESID 164 (P): CA 62.800 62.800 65.511 -2.711 RESID 164 (P): CB 31.500 31.500 31.402 0.098 RESID 165 (H): N 120.080 120.080 118.054 2.026 RESID 165 (H): HA 4.390 4.390 4.296 0.094 RESID 165 (H): CA 56.000 56.000 60.244 -4.244 RESID 165 (H): CB 28.400 28.400 29.540 -1.139 RESID 165 (H): H 8.060 8.060 7.994 0.066 RESID 166 (S): N 116.366 116.366 114.916 1.450 RESID 166 (S): HA 4.300 4.300 4.222 0.078 RESID 166 (S): CA 61.200 61.200 61.869 -0.669 RESID 166 (S): CB 63.000 63.000 63.206 -0.206 RESID 166 (S): H 8.040 8.040 8.488 -0.448 RESID 167 (E): N 121.678 121.678 121.118 0.560 RESID 167 (E): HA 3.922 3.922 4.093 -0.171 RESID 167 (E): CA 62.800 62.800 59.293 3.507 RESID 167 (E): CB 31.100 31.100 29.470 1.630 RESID 167 (E): H 7.760 7.760 7.803 -0.043 RESID 168 (Q): N 121.147 121.147 119.650 1.497 RESID 168 (Q): HA 4.320 4.320 4.035 0.285 RESID 168 (Q): CA 55.300 55.300 59.200 -3.900 RESID 168 (Q): CB 28.200 28.200 28.961 -0.761 RESID 168 (Q): H 8.450 8.450 8.585 -0.135 RESID 170 (R): CA 58.370 58.370 59.343 -0.973 RESID 170 (R): CB 28.900 28.900 29.906 -1.006 RESID 171 (E): N 117.960 117.960 119.446 -1.486 RESID 171 (E): HA 4.140 4.140 4.228 -0.088 RESID 171 (E): CA 57.300 57.300 59.151 -1.851 RESID 171 (E): CB 29.200 29.200 29.457 -0.257 RESID 171 (E): H 7.730 7.730 7.902 -0.172 RESID 172 (S): N 116.366 116.366 117.559 -1.193 RESID 172 (S): HA 4.270 4.270 4.156 0.114 RESID 172 (S): CA 58.000 58.000 62.364 -4.364 RESID 172 (S): CB 63.000 63.000 63.069 -0.069 RESID 172 (S): H 8.320 8.320 8.741 -0.421 RESID 173 (L): N 124.866 124.866 120.731 4.135 RESID 173 (L): HA 4.352 4.352 4.069 0.283 RESID 173 (L): CA 54.540 54.540 57.644 -3.104 RESID 173 (L): CB 41.400 41.400 41.496 -0.096 RESID 173 (L): H 8.260 8.260 7.833 0.427 RESID 174 (A): N 126.460 126.460 121.557 4.903 RESID 174 (A): HA 4.270 4.270 3.806 0.464 RESID 174 (A): CA 55.400 55.400 54.776 0.624 RESID 174 (A): CB 17.200 17.200 18.013 -0.813 RESID 174 (A): H 8.210 8.210 7.412 0.798 RESID 175 (Q): N 117.430 117.430 118.196 -0.766 RESID 175 (Q): HA 4.060 4.060 3.991 0.069 RESID 175 (Q): CA 58.600 58.600 58.361 0.239 RESID 175 (Q): CB 27.400 27.400 28.678 -1.278 RESID 175 (Q): H 8.450 8.450 7.838 0.613 RESID 176 (R): N 119.550 119.550 120.908 -1.358 RESID 176 (R): HA 4.180 4.180 3.934 0.246 RESID 176 (R): CA 56.900 56.900 59.715 -2.815 RESID 176 (R): CB 29.300 29.300 30.153 -0.853 RESID 176 (R): H 8.070 8.070 8.177 -0.107 RESID 177 (L): N 115.840 115.840 116.253 -0.413 RESID 177 (L): HA 4.180 4.180 3.922 0.258 RESID 177 (L): CA 56.900 56.900 57.838 -0.938 RESID 177 (L): CB 40.100 40.100 40.897 -0.797 RESID 177 (L): H 8.330 8.330 7.438 0.892 RESID 178 (A): N 121.220 121.220 121.664 -0.444 RESID 178 (A): HA 3.880 3.880 3.922 -0.042 RESID 178 (A): CA 54.600 54.600 54.683 -0.083 RESID 178 (A): CB 16.900 16.900 17.913 -1.014 RESID 178 (A): H 8.570 8.570 7.501 1.069 RESID 179 (E): N 118.490 118.490 119.981 -1.491 RESID 179 (E): HA 4.180 4.180 3.971 0.209 RESID 179 (E): CA 56.600 56.600 59.867 -3.267 RESID 179 (E): CB 29.000 29.000 29.636 -0.636 RESID 179 (E): H 7.680 7.680 7.979 -0.299 RESID 180 (L): N 117.730 117.730 117.329 0.401 RESID 180 (L): HA 4.265 4.265 4.087 0.178 RESID 180 (L): CA 55.020 55.020 57.554 -2.534 RESID 180 (L): CB 41.100 41.100 41.522 -0.422 RESID 180 (L): H 7.680 7.680 7.329 0.351 RESID 181 (K): N 117.400 117.400 119.720 -2.320 RESID 181 (K): HA 4.480 4.480 3.824 0.656 RESID 181 (K): CA 61.900 61.900 58.642 3.258 RESID 181 (K): CB 31.800 31.800 32.602 -0.802 RESID 181 (K): H 7.510 7.510 7.767 -0.257 RESID 182 (S): N 114.010 114.010 112.371 1.639 RESID 182 (S): HA 4.350 4.350 4.273 0.077 RESID 182 (S): CA 58.000 58.000 59.172 -1.172 RESID 182 (S): CB 63.300 63.300 63.995 -0.695 RESID 182 (S): H 7.920 7.920 7.930 -0.010 RESID 183 (N): N 123.040 123.040 118.779 4.261 RESID 183 (N): HA 4.310 4.310 4.623 -0.313 RESID 183 (N): CA 55.115 55.115 52.939 2.176 RESID 183 (N): CB 37.838 37.838 38.227 -0.389 RESID 183 (N): H 8.250 8.250 7.811 0.439 RESID 184 (P): CA 63.180 63.180 64.532 -1.352 RESID 184 (P): CB 31.400 31.400 32.370 -0.970 RESID 185 (T): N 114.240 114.240 109.494 4.746 RESID 185 (T): HA 4.270 4.270 4.496 -0.226 RESID 185 (T): CA 61.200 61.200 61.014 0.186 RESID 185 (T): CB 69.100 69.100 70.842 -1.742 RESID 185 (T): H 8.150 8.150 7.516 0.634 RESID 186 (L): N 123.270 123.270 117.565 5.705 RESID 186 (L): HA 4.350 4.350 4.737 -0.387 RESID 186 (L): CA 55.000 55.000 53.430 1.570 RESID 186 (L): CB 41.000 41.000 43.687 -2.687 RESID 186 (L): H 8.430 8.430 8.225 0.205 RESID 187 (N): N 119.020 119.020 116.539 2.481 RESID 187 (N): HA 4.530 4.530 4.886 -0.356 RESID 187 (N): CA 53.400 53.400 52.400 1.000 RESID 187 (N): CB 37.900 37.900 41.058 -3.158 RESID 187 (N): H 8.370 8.370 8.451 -0.081 RESID 188 (E): N 123.270 123.270 120.440 2.830 RESID 188 (E): HA 4.000 4.000 4.353 -0.353 RESID 188 (E): CA 61.700 61.700 58.469 3.231 RESID 188 (E): CB 32.100 32.100 31.575 0.525 RESID 188 (E): H 7.870 7.870 8.724 -0.854 RESID 189 (Y): N 122.210 122.210 115.172 7.038 RESID 189 (Y): HA 4.440 4.440 4.642 -0.202 RESID 189 (Y): CA 57.120 57.120 58.443 -1.323 RESID 189 (Y): CB 40.000 40.000 39.779 0.222 RESID 189 (Y): H 8.590 8.590 7.917 0.673 RESID 190 (H): N 124.866 124.866 117.236 7.630 RESID 190 (H): HA 4.780 4.780 4.111 0.669 RESID 190 (H): CA 56.000 56.000 58.220 -2.220 RESID 190 (H): CB 29.400 29.400 29.361 0.039 RESID 190 (H): H 8.420 8.420 8.549 -0.129 RESID 191 (S): N 117.429 117.429 113.274 4.155 RESID 191 (S): HA 4.140 4.140 4.076 0.064 RESID 191 (S): CA 58.140 58.140 60.992 -2.853 RESID 191 (S): CB 63.140 63.140 62.370 0.770 RESID 191 (S): H 8.270 8.270 8.726 -0.456 RESID 192 (S): N 124.335 124.335 116.487 7.848 RESID 192 (S): HA 4.730 4.730 4.707 0.023 RESID 192 (S): CA 59.020 59.020 57.732 1.288 RESID 192 (S): CB 63.000 63.000 63.792 -0.792 RESID 192 (S): H 8.010 8.010 8.165 -0.155 RESID 193 (A): N 125.930 125.930 122.810 3.120 RESID 193 (A): HA 4.310 4.310 4.057 0.253 RESID 193 (A): CA 52.300 52.300 53.384 -1.084 RESID 193 (A): CB 18.000 18.000 18.268 -0.268 RESID 193 (A): H 8.100 8.100 7.977 0.123 RESID 194 (K): N 126.460 126.460 117.004 9.456 RESID 194 (K): HA 4.220 4.220 4.418 -0.198 RESID 194 (K): CA 56.600 56.600 55.903 0.697 RESID 194 (K): CB 33.000 33.000 34.905 -1.905 RESID 194 (K): H 7.860 7.860 7.474 0.386 RESID 195 (S): N 117.429 117.429 116.359 1.070 RESID 195 (S): HA 4.430 4.430 4.208 0.222 RESID 195 (S): CA 58.499 58.499 58.976 -0.477 RESID 195 (S): CB 63.129 63.129 61.762 1.367 RESID 195 (S): H 8.240 8.240 9.064 -0.824 RESID 196 (H): N 122.440 122.440 118.643 3.797 RESID 196 (H): HA 4.222 4.222 4.227 -0.005 RESID 196 (H): CA 55.743 55.743 58.024 -2.281 RESID 196 (H): CB 28.566 28.566 29.703 -1.137 RESID 196 (H): H 8.044 8.044 8.865 -0.821 RESID 197 (L): N 117.429 117.429 119.225 -1.796 RESID 197 (L): HA 4.179 4.179 3.756 0.423 RESID 197 (L): CA 54.540 54.540 58.131 -3.591 RESID 197 (L): CB 40.040 40.040 41.515 -1.475 RESID 197 (L): H 8.044 8.044 7.715 0.329 RESID 198 (K): N 117.430 117.430 118.720 -1.290 RESID 198 (K): HA 4.140 4.140 3.922 0.218 RESID 198 (K): CA 57.600 57.600 59.244 -1.644 RESID 198 (K): CB 32.000 32.000 31.733 0.267 RESID 198 (K): H 7.510 7.510 7.519 -0.009 RESID 199 (S): N 114.315 114.315 115.151 -0.836 RESID 199 (S): HA 4.310 4.310 4.188 0.122 RESID 199 (S): CA 62.000 62.000 61.386 0.614 RESID 199 (S): CB 63.600 63.600 63.080 0.520 RESID 199 (S): H 7.930 7.930 8.163 -0.233 RESID 200 (L): N 124.335 124.335 122.409 1.926 RESID 200 (L): HA 4.260 4.260 4.264 -0.004 RESID 200 (L): CA 55.200 55.200 57.271 -2.071 RESID 200 (L): CB 41.200 41.200 41.779 -0.579 RESID 200 (L): H 8.170 8.170 7.930 0.240 RESID 201 (G): N 109.990 109.990 106.616 3.374 RESID 201 (G): CA 44.700 44.700 46.876 -2.176 RESID 201 (G): H 8.290 8.290 7.977 0.313 RESID 202 (E): N 126.460 126.460 119.010 7.450 RESID 202 (E): HA 4.220 4.220 4.232 -0.012 RESID 202 (E): CA 56.600 56.600 58.142 -1.542 RESID 202 (E): CB 32.800 32.800 29.971 2.829 RESID 202 (E): H 7.750 7.750 7.764 -0.014 RESID 203 (K): CA 55.775 55.775 54.655 1.120 RESID 203 (K): CB 32.283 32.283 32.541 -0.258 RESID 204 (A): N 125.390 125.390 120.665 4.725 RESID 204 (A): HA 4.310 4.310 4.584 -0.274 RESID 204 (A): CA 52.000 52.000 50.481 1.519 RESID 204 (A): CB 18.400 18.400 20.773 -2.373 RESID 204 (A): H 8.180 8.180 7.138 1.042 RESID 205 (R): N 121.150 121.150 118.969 2.181 RESID 205 (R): HA 4.270 4.270 4.316 -0.046 RESID 205 (R): CA 56.384 56.384 55.681 0.703 RESID 205 (R): CB 29.193 29.193 29.887 -0.693 RESID 205 (R): H 8.350 8.350 8.471 -0.121 RESID 206 (P): CA 62.600 62.600 64.936 -2.336 RESID 206 (P): CB 31.400 31.400 31.777 -0.377 RESID 207 (A): N 125.400 125.400 119.561 5.839 RESID 207 (A): HA 4.308 4.308 4.280 0.028 RESID 207 (A): CA 51.700 51.700 53.944 -2.244 RESID 207 (A): CB 18.200 18.200 18.556 -0.356 RESID 207 (A): H 8.400 8.400 8.033 0.367 RESID 208 (L): N 121.680 121.680 118.071 3.609 RESID 208 (L): HA 4.480 4.480 4.275 0.205 RESID 208 (L): CA 55.100 55.100 55.794 -0.694 RESID 208 (L): CB 41.200 41.200 42.006 -0.806 RESID 208 (L): H 8.180 8.180 7.627 0.553 RESID 209 (E): N 121.147 121.147 120.196 0.951 RESID 209 (E): HA 4.180 4.180 4.054 0.126 RESID 209 (E): CA 56.477 56.477 59.725 -3.248 RESID 209 (E): CB 29.250 29.250 28.831 0.419 RESID 209 (E): H 8.380 8.380 7.742 0.638 RESID 210 (D): N 121.147 121.147 119.478 1.669 RESID 210 (D): HA 4.260 4.260 4.485 -0.225 RESID 210 (D): CA 55.000 55.000 57.153 -2.152 RESID 210 (D): CB 37.200 37.200 40.981 -3.781 RESID 210 (D): H 8.280 8.280 8.062 0.218 RESID 211 (L): N 122.210 122.210 117.083 5.127 RESID 211 (L): HA 4.220 4.220 4.457 -0.237 RESID 211 (L): CA 57.400 57.400 57.255 0.145 RESID 211 (L): CB 39.430 39.430 41.463 -2.033 RESID 211 (L): H 8.640 8.640 7.554 1.086 RESID 212 (R): N 119.550 119.550 119.753 -0.203 RESID 212 (R): HA 4.220 4.220 3.988 0.232 RESID 212 (R): CA 57.400 57.400 58.723 -1.323 RESID 212 (R): CB 29.600 29.600 30.348 -0.748 RESID 212 (R): H 7.910 7.910 8.391 -0.481 RESID 213 (H): CA 56.200 56.200 58.204 -2.004 RESID 213 (H): CB 31.900 31.900 30.393 1.507 RESID 214 (S): N 116.366 116.366 116.054 0.312 RESID 214 (S): HA 4.265 4.265 4.312 -0.047 RESID 214 (S): CA 61.100 61.100 59.839 1.261 RESID 214 (S): CB 63.100 63.100 62.924 0.176 RESID 214 (S): H 8.140 8.140 7.770 0.370 RESID 215 (L): N 130.565 130.565 125.750 4.815 RESID 215 (L): HA 4.730 4.730 4.443 0.287 RESID 215 (L): CA 54.900 54.900 54.870 0.030 RESID 215 (L): CB 42.000 42.000 44.228 -2.228 RESID 215 (L): H 7.890 7.890 8.182 -0.292 N HA C CA CB H RESID 3 (P): ----- ----- ----- 0.070 -1.069 ----- RESID 4 (Q): 3.080 -0.027 ----- -2.128 -0.089 -0.062 RESID 5 (S): 8.557 1.303 ----- 0.458 0.560 0.657 RESID 6 (Q): 1.326 ----- ----- -2.979 -0.017 0.305 RESID 7 (W): 2.057 -0.115 ----- 0.930 -0.279 -0.245 RESID 8 (D): 1.131 0.008 ----- -0.287 -1.976 1.554 RESID 9 (K): -0.063 -0.055 ----- -0.182 -0.664 0.626 RESID 10 (V): 2.878 -0.335 ----- -1.226 -0.054 -1.258 RESID 11 (K): 3.233 0.014 ----- 0.097 -0.796 0.846 RESID 12 (D): -1.268 -0.333 ----- -0.056 -1.199 0.085 RESID 13 (F): -2.119 0.495 ----- -1.674 0.978 0.002 RESID 14 (A): -1.189 0.278 ----- -0.184 -0.816 1.582 RESID 15 (N): 4.668 0.203 ----- 0.695 0.143 1.449 RESID 16 (V): -5.228 -0.067 ----- -2.856 0.336 0.264 RESID 17 (Y): -5.447 0.398 ----- -1.647 1.904 -0.336 RESID 18 (V): -6.937 0.757 ----- -3.249 -0.278 0.836 RESID 19 (D): 3.226 0.149 ----- -1.276 -2.183 0.656 RESID 20 (A): -4.094 -0.106 ----- -1.163 -0.314 -0.939 RESID 21 (V): 0.557 -0.194 ----- 0.824 -1.120 -0.397 RESID 22 (K): 1.841 0.133 ----- 0.297 -0.546 -0.342 RESID 23 (D): 1.538 0.062 ----- -0.777 -2.000 0.918 RESID 24 (S): 3.402 0.276 ----- 0.858 0.255 0.011 RESID 25 (G): -2.500 ----- ----- -2.291 ----- -0.112 RESID 26 (R): 2.413 0.183 ----- -5.311 -1.797 0.462 RESID 27 (D): 2.961 -0.358 ----- 1.205 -1.102 0.200 RESID 28 (Y): -0.072 0.224 ----- -2.262 -0.204 -0.211 RESID 29 (V): 4.478 0.640 ----- 1.664 -0.506 -0.002 RESID 30 (S): 1.369 -0.048 ----- -1.041 -0.876 1.383 RESID 31 (Q): -0.391 0.079 ----- -0.360 -0.816 0.309 RESID 32 (F): -2.381 0.023 ----- -0.847 -1.889 -0.475 RESID 33 (E): 3.477 1.183 ----- 0.339 0.276 0.433 RESID 34 (S): -3.761 0.072 ----- -2.307 0.444 0.207 RESID 35 (S): 1.628 0.253 ----- -3.580 1.672 -0.562 RESID 36 (S): -2.644 0.251 ----- -3.259 0.546 0.563 RESID 37 (L): 0.147 0.129 ----- -0.656 -0.629 0.856 RESID 38 (G): 3.724 ----- ----- -0.272 ----- -0.773 RESID 39 (Q): -1.022 0.038 ----- -1.432 0.416 0.601 RESID 40 (Q): -0.217 -0.063 ----- -0.878 0.430 -0.081 RESID 41 (L): -5.047 0.243 ----- -2.731 -0.243 0.112 RESID 42 (N): -1.674 0.065 ----- -2.710 -1.610 0.095 RESID 43 (L): -1.859 0.420 ----- -2.375 -0.210 1.742 RESID 44 (N): 2.222 -0.176 ----- -3.530 -2.180 0.912 RESID 45 (L): 1.937 -0.560 ----- -2.072 -0.367 1.151 RESID 46 (L): -2.795 0.087 ----- -2.889 -2.548 0.974 RESID 47 (E): 3.220 0.112 ----- -1.104 -0.337 -0.705 RESID 48 (N): -1.209 -0.264 ----- -2.385 0.592 0.004 RESID 49 (W): -1.860 -0.146 ----- -3.612 -1.361 0.346 RESID 50 (D): 7.447 -0.194 ----- -1.422 -3.309 0.665 RESID 51 (T): 1.568 -0.271 ----- 0.432 -1.086 -0.364 RESID 52 (L): -2.856 0.006 ----- -1.579 -1.152 -0.624 RESID 53 (G): -1.805 ----- ----- 0.023 ----- -0.111 RESID 54 (S): -0.757 0.148 ----- -2.264 -0.363 -0.083 RESID 55 (T): 3.160 -0.384 ----- -0.654 -0.531 0.029 RESID 56 (V): 3.900 0.054 ----- 2.686 0.143 0.011 RESID 57 (S): 2.707 -0.269 ----- 2.283 -0.567 -0.190 RESID 58 (Q): 10.395 -0.123 ----- 0.115 -0.235 -0.133 RESID 59 (L): 1.901 0.249 ----- -3.346 0.213 -0.097 RESID 60 (Q): 1.181 0.020 ----- -3.180 -0.118 -0.400 RESID 61 (E): 2.415 0.218 ----- -2.487 -0.781 -0.098 RESID 62 (R): 0.873 -0.065 ----- -0.029 -0.957 -0.619 RESID 63 (L): -1.880 0.005 ----- -1.177 -0.255 0.567 RESID 64 (G): -3.455 ----- ----- -3.916 ----- -1.153 RESID 65 (P): ----- ----- ----- -2.036 -0.148 ----- RESID 66 (L): 3.998 0.280 ----- -5.788 2.125 0.539 RESID 67 (T): -1.064 0.371 ----- -6.973 2.557 -0.284 RESID 68 (R): 0.297 0.262 ----- -0.729 -1.171 1.387 RESID 69 (D): -3.526 -0.110 ----- -2.329 -1.221 0.275 RESID 70 (F): 0.671 0.167 ----- 1.419 0.452 0.284 RESID 71 (W): -2.158 0.793 ----- -3.370 -0.631 -0.164 RESID 72 (D): 3.754 0.875 ----- -0.977 -0.229 0.635 RESID 73 (N): -1.417 -0.133 ----- -1.962 1.162 0.055 RESID 74 (L): 3.657 -0.027 ----- -3.020 -0.796 -0.111 RESID 75 (E): 0.815 0.200 ----- -0.907 -0.346 0.357 RESID 76 (K): -0.802 0.002 ----- -0.545 -0.007 0.325 RESID 77 (E): -3.267 0.327 ----- -5.388 -1.078 0.451 RESID 78 (T): 8.000 0.486 ----- 1.351 1.014 -0.802 RESID 79 (D): -1.767 0.127 ----- 0.225 -1.520 1.131 RESID 80 (W): 1.850 -0.065 ----- -1.025 -3.377 -0.210 RESID 81 (V): 1.550 0.383 ----- -5.044 -1.907 -0.724 RESID 82 (R): -0.854 0.493 ----- -0.958 -0.325 -1.266 RESID 83 (Q): -0.384 0.258 ----- -2.860 0.286 0.241 RESID 84 (E): 0.249 0.131 ----- -0.961 -0.433 -0.395 RESID 85 (M): -2.922 0.279 ----- -4.219 0.840 0.566 RESID 86 (N): 2.750 0.113 ----- -0.537 -0.843 0.870 RESID 87 (K): -0.048 0.222 ----- -0.654 -1.309 -0.341 RESID 88 (D): 2.354 0.059 ----- -0.166 -1.136 -0.643 RESID 89 (L): 2.400 0.568 ----- -1.655 -1.170 1.497 RESID 90 (E): 2.008 -0.073 ----- 0.480 -1.125 0.494 RESID 91 (E): -1.016 -0.015 ----- -0.688 -1.266 -0.394 RESID 92 (V): 6.227 -0.090 ----- -0.540 -2.874 0.139 RESID 93 (K): 2.840 -0.370 ----- 1.060 -0.651 1.418 RESID 94 (Q): -0.398 -0.234 ----- -0.232 -0.674 -0.543 RESID 95 (K): -0.402 -0.082 ----- -0.716 -1.429 -0.099 RESID 96 (V): -4.967 0.333 ----- -4.329 -0.109 0.201 RESID 97 (Q): 2.885 0.069 ----- -0.328 -2.400 -0.818 RESID 98 (P): ----- ----- ----- 2.244 -1.426 ----- RESID 99 (Y): 2.915 0.294 ----- 0.598 1.521 -0.175 RESID 100 (L): 2.060 -0.505 ----- 3.683 -2.528 -0.038 RESID 101 (D): 0.893 -1.021 ----- 3.988 -1.265 -0.131 RESID 102 (E): 0.445 0.276 ----- 0.342 2.360 -0.184 RESID 103 (F): 4.023 0.385 ----- -4.182 0.957 0.802 RESID 104 (Q): 6.120 0.169 ----- -3.048 0.994 -0.653 RESID 105 (K): -1.711 0.039 ----- -0.989 0.071 0.059 RESID 106 (K): -3.201 0.015 ----- -1.726 0.166 -0.293 RESID 107 (W): 0.702 0.076 ----- -5.424 -0.915 0.627 RESID 108 (K): 0.970 0.537 ----- -0.099 -1.849 -0.470 RESID 109 (E): 0.213 -0.101 ----- -0.894 -0.264 0.241 RESID 110 (D): 1.841 -0.115 ----- 0.256 -0.517 -0.185 RESID 111 (V): 5.640 ----- ----- 0.354 -0.145 1.964 RESID 112 (E): -0.544 0.201 ----- -1.044 -1.627 0.000 RESID 113 (L): 2.504 0.629 ----- -3.859 0.363 0.423 RESID 114 (Y): 0.426 0.489 ----- -4.704 -0.655 0.220 RESID 115 (R): 0.747 1.057 ----- -3.686 1.105 -0.248 RESID 116 (Q): -0.352 0.436 ----- -0.914 -0.222 0.688 RESID 117 (K): -0.900 0.357 ----- -1.707 0.569 0.362 RESID 118 (A): 2.907 0.422 ----- -1.228 -0.204 0.379 RESID 119 (S): 1.206 -0.572 ----- 1.304 -0.972 0.391 RESID 120 (P): ----- ----- ----- 0.109 -0.663 ----- RESID 121 (Q): -6.140 0.315 ----- -3.048 0.611 -0.198 RESID 122 (G): 2.578 ----- ----- -2.142 ----- -0.480 RESID 123 (A): -0.369 -0.080 ----- -2.510 -0.188 0.105 RESID 124 (E): 1.834 0.123 ----- -1.902 -0.162 0.845 RESID 125 (L): 0.016 0.155 ----- -2.724 -0.002 -0.678 RESID 126 (Q): 3.987 0.085 ----- -1.815 0.066 0.009 RESID 127 (E): -0.096 0.341 ----- -1.080 -1.217 0.380 RESID 128 (S): 1.310 -0.136 ----- -3.846 0.572 0.047 RESID 129 (A): 9.000 ----- ----- -0.648 -0.082 0.159 RESID 130 (R): 2.928 -0.303 ----- -0.523 0.753 0.626 RESID 131 (Q): -1.744 -0.115 ----- -0.530 -0.203 0.400 RESID 132 (K): -0.203 -0.316 ----- 0.148 -1.088 -0.566 RESID 133 (L): 1.776 -0.128 ----- 0.427 -2.534 0.772 RESID 134 (Q): 0.625 -0.349 ----- 0.791 1.562 -0.478 RESID 135 (E): 1.553 0.031 ----- -1.269 -0.225 -0.830 RESID 136 (L): -2.332 -0.168 ----- 0.578 -2.244 0.033 RESID 137 (Q): 4.477 -0.023 ----- 0.210 -1.603 -0.327 RESID 138 (G): -1.835 ----- ----- -1.236 ----- -0.236 RESID 139 (R): -1.867 -0.061 ----- 0.488 -2.101 0.114 RESID 140 (L): 4.826 0.111 ----- 0.371 0.109 -0.694 RESID 141 (S): 4.768 -0.169 ----- -0.764 -1.595 0.639 RESID 142 (P): ----- ----- ----- 0.311 -0.225 ----- RESID 143 (V): 1.109 -0.364 ----- 0.287 0.732 0.027 RESID 144 (A): 3.990 0.379 ----- -0.910 0.233 0.383 RESID 145 (E): 1.840 -0.088 ----- -0.077 -0.575 0.761 RESID 146 (E): -1.028 -0.082 ----- -0.610 -1.177 0.396 RESID 147 (F): -3.639 0.404 ----- -3.297 0.935 0.056 RESID 148 (R): 0.995 0.231 ----- -2.191 0.475 -0.145 RESID 149 (D): 0.738 -0.161 ----- -2.303 0.253 0.522 RESID 150 (R): 6.940 0.149 ----- -1.227 0.744 -0.204 RESID 152 (R): ----- ----- ----- -4.361 -0.168 ----- RESID 153 (T): 0.972 0.258 ----- -5.144 1.077 0.157 RESID 154 (H): 6.411 0.444 ----- -1.970 1.070 0.036 RESID 155 (V): 2.841 0.635 ----- -3.667 1.103 0.641 RESID 156 (D): 0.181 0.145 ----- -0.051 -0.566 -0.266 RESID 157 (S): 0.060 0.044 ----- -0.047 -0.481 0.849 RESID 158 (L): 0.082 0.479 ----- -1.103 -0.927 0.005 RESID 159 (R): 2.944 0.449 ----- -2.492 -1.236 0.588 RESID 160 (T): 0.920 -0.222 ----- -0.738 0.605 0.762 RESID 161 (Q): 4.675 -0.269 ----- -0.589 -2.799 0.245 RESID 162 (L): -5.457 -0.176 ----- 0.411 0.543 0.199 RESID 163 (A): -0.812 0.115 ----- -0.602 -1.242 -0.888 RESID 164 (P): ----- ----- ----- -2.711 0.098 ----- RESID 165 (H): 2.026 0.094 ----- -4.244 -1.139 0.066 RESID 166 (S): 1.450 0.078 ----- -0.669 -0.206 -0.448 RESID 167 (E): 0.560 -0.171 ----- 3.507 1.630 -0.043 RESID 168 (Q): 1.497 0.285 ----- -3.900 -0.761 -0.135 RESID 170 (R): ----- ----- ----- -0.973 -1.006 ----- RESID 171 (E): -1.486 -0.088 ----- -1.851 -0.257 -0.172 RESID 172 (S): -1.193 0.114 ----- -4.364 -0.069 -0.421 RESID 173 (L): 4.135 0.283 ----- -3.104 -0.096 0.427 RESID 174 (A): 4.903 0.464 ----- 0.624 -0.813 0.798 RESID 175 (Q): -0.766 0.069 ----- 0.239 -1.278 0.613 RESID 176 (R): -1.358 0.246 ----- -2.815 -0.853 -0.107 RESID 177 (L): -0.413 0.258 ----- -0.938 -0.797 0.892 RESID 178 (A): -0.444 -0.042 ----- -0.083 -1.014 1.069 RESID 179 (E): -1.491 0.209 ----- -3.267 -0.636 -0.299 RESID 180 (L): 0.401 0.178 ----- -2.534 -0.422 0.351 RESID 181 (K): -2.320 0.656 ----- 3.258 -0.802 -0.257 RESID 182 (S): 1.639 0.077 ----- -1.172 -0.695 -0.010 RESID 183 (N): 4.261 -0.313 ----- 2.176 -0.389 0.439 RESID 184 (P): ----- ----- ----- -1.352 -0.970 ----- RESID 185 (T): 4.746 -0.226 ----- 0.186 -1.742 0.634 RESID 186 (L): 5.705 -0.387 ----- 1.570 -2.687 0.205 RESID 187 (N): 2.481 -0.356 ----- 1.000 -3.158 -0.081 RESID 188 (E): 2.830 -0.353 ----- 3.231 0.525 -0.854 RESID 189 (Y): 7.038 -0.202 ----- -1.323 0.222 0.673 RESID 190 (H): 7.630 0.669 ----- -2.220 0.039 -0.129 RESID 191 (S): 4.155 0.064 ----- -2.853 0.770 -0.456 RESID 192 (S): 7.848 0.023 ----- 1.288 -0.792 -0.155 RESID 193 (A): 3.120 0.253 ----- -1.084 -0.268 0.123 RESID 194 (K): 9.456 -0.198 ----- 0.697 -1.905 0.386 RESID 195 (S): 1.070 0.222 ----- -0.477 1.367 -0.824 RESID 196 (H): 3.797 -0.005 ----- -2.281 -1.137 -0.821 RESID 197 (L): -1.796 0.423 ----- -3.591 -1.475 0.329 RESID 198 (K): -1.290 0.218 ----- -1.644 0.267 -0.009 RESID 199 (S): -0.836 0.122 ----- 0.614 0.520 -0.233 RESID 200 (L): 1.926 -0.004 ----- -2.071 -0.579 0.240 RESID 201 (G): 3.374 ----- ----- -2.176 ----- 0.313 RESID 202 (E): 7.450 -0.012 ----- -1.542 2.829 -0.014 RESID 203 (K): ----- ----- ----- 1.120 -0.258 ----- RESID 204 (A): 4.725 -0.274 ----- 1.519 -2.373 1.042 RESID 205 (R): 2.181 -0.046 ----- 0.703 -0.693 -0.121 RESID 206 (P): ----- ----- ----- -2.336 -0.377 ----- RESID 207 (A): 5.839 0.028 ----- -2.244 -0.356 0.367 RESID 208 (L): 3.609 0.205 ----- -0.694 -0.806 0.553 RESID 209 (E): 0.951 0.126 ----- -3.248 0.419 0.638 RESID 210 (D): 1.669 -0.225 ----- -2.152 -3.781 0.218 RESID 211 (L): 5.127 -0.237 ----- 0.145 -2.033 1.086 RESID 212 (R): -0.203 0.232 ----- -1.323 -0.748 -0.481 RESID 213 (H): ----- ----- ----- -2.004 1.507 ----- RESID 214 (S): 0.312 -0.047 ----- 1.261 0.176 0.370 RESID 215 (L): 4.815 0.287 ----- 0.030 -2.228 -0.292 DATA CS_STAT_INFO N RMS: 3.307 ppm Count: 200 Average Difference: -1.204 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 204 Average Difference: -0.092 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.202 ppm Count: 212 Average Difference: 1.162 +/- 1.875 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 205 Average Difference: 0.471 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 200 Average Difference: -0.140 +/- 0.582 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 121.278 0.400 RESID 2 (E): HA 4.488 4.488 4.575 -0.087 RESID 2 (E): CA 56.418 56.418 54.905 1.513 RESID 2 (E): CB 29.014 29.014 30.998 -1.984 RESID 2 (E): H 8.276 8.276 8.339 -0.063 RESID 3 (P): CA 62.923 62.923 63.601 -0.678 RESID 3 (P): CB 31.547 31.547 32.754 -1.207 RESID 4 (Q): N 121.147 121.147 122.571 -1.424 RESID 4 (Q): HA 4.349 4.349 4.592 -0.243 RESID 4 (Q): CA 55.450 55.450 56.530 -1.080 RESID 4 (Q): CB 28.854 28.854 30.104 -1.250 RESID 4 (Q): H 8.500 8.500 9.085 -0.585 RESID 5 (S): N 117.429 117.429 111.462 5.967 RESID 5 (S): HA 4.329 4.329 3.617 0.712 RESID 5 (S): CA 58.100 58.100 57.420 0.680 RESID 5 (S): CB 63.485 63.485 63.972 -0.487 RESID 5 (S): H 8.370 8.370 8.009 0.361 RESID 6 (Q): N 123.803 123.803 120.905 2.898 RESID 6 (Q): CA 56.330 56.330 58.770 -2.439 RESID 6 (Q): CB 28.800 28.800 28.881 -0.081 RESID 6 (Q): H 8.620 8.620 8.569 0.051 RESID 7 (W): N 119.022 119.022 118.677 0.345 RESID 7 (W): HA 4.394 4.394 4.483 -0.089 RESID 7 (W): CA 59.800 59.800 59.847 -0.047 RESID 7 (W): CB 27.800 27.800 28.402 -0.603 RESID 7 (W): H 7.970 7.970 8.252 -0.282 RESID 8 (D): N 121.678 121.678 120.658 1.020 RESID 8 (D): HA 4.409 4.409 4.404 0.005 RESID 8 (D): CA 56.912 56.912 57.502 -0.590 RESID 8 (D): CB 38.400 38.400 39.806 -1.406 RESID 8 (D): H 8.440 8.440 7.587 0.853 RESID 9 (K): N 120.616 120.616 120.758 -0.142 RESID 9 (K): HA 4.090 4.090 4.094 -0.004 RESID 9 (K): CA 58.277 58.277 59.296 -1.019 RESID 9 (K): CB 31.550 31.550 32.597 -1.047 RESID 9 (K): H 7.830 7.830 7.223 0.607 RESID 10 (V): N 118.491 118.491 116.167 2.324 RESID 10 (V): HA 3.830 3.830 4.244 -0.414 RESID 10 (V): CA 65.630 65.630 66.459 -0.829 RESID 10 (V): CB 31.300 31.300 31.294 0.006 RESID 10 (V): H 7.160 7.160 8.100 -0.940 RESID 11 (K): N 122.210 122.210 119.230 2.980 RESID 11 (K): HA 3.880 3.880 3.900 -0.020 RESID 11 (K): CA 59.460 59.460 59.475 -0.015 RESID 11 (K): CB 31.200 31.200 31.979 -0.779 RESID 11 (K): H 8.660 8.660 7.625 1.035 RESID 12 (D): N 119.553 119.553 120.592 -1.039 RESID 12 (D): HA 4.140 4.140 4.560 -0.420 RESID 12 (D): CA 57.381 57.381 57.585 -0.204 RESID 12 (D): CB 39.800 39.800 41.154 -1.354 RESID 12 (D): H 7.790 7.790 7.943 -0.153 RESID 13 (F): N 116.500 116.500 118.639 -2.139 RESID 13 (F): HA 4.690 4.690 4.227 0.463 RESID 13 (F): CA 58.662 58.662 60.270 -1.609 RESID 13 (F): CB 38.700 38.700 37.866 0.834 RESID 13 (F): H 7.680 7.680 7.713 -0.033 RESID 14 (A): N 122.209 122.209 122.532 -0.323 RESID 14 (A): HA 4.008 4.008 3.766 0.242 RESID 14 (A): CA 54.550 54.550 54.759 -0.209 RESID 14 (A): CB 17.250 17.250 18.041 -0.791 RESID 14 (A): H 8.760 8.760 7.495 1.265 RESID 15 (N): N 119.553 119.553 115.112 4.441 RESID 15 (N): HA 4.520 4.520 4.350 0.170 RESID 15 (N): CA 56.084 56.084 55.192 0.892 RESID 15 (N): CB 38.544 38.544 38.434 0.110 RESID 15 (N): H 8.930 8.930 7.586 1.344 RESID 16 (V): N 116.897 116.897 122.127 -5.230 RESID 16 (V): HA 3.590 3.590 3.538 0.052 RESID 16 (V): CA 64.600 64.600 67.505 -2.905 RESID 16 (V): CB 31.800 31.800 31.455 0.345 RESID 16 (V): H 7.870 7.870 7.644 0.226 RESID 17 (Y): N 112.116 112.116 116.881 -4.765 RESID 17 (Y): HA 4.751 4.751 4.407 0.344 RESID 17 (Y): CA 59.040 59.040 60.521 -1.481 RESID 17 (Y): CB 39.060 39.060 37.086 1.974 RESID 17 (Y): H 8.000 8.000 8.113 -0.113 RESID 18 (V): N 114.241 114.241 121.162 -6.921 RESID 18 (V): HA 4.220 4.220 3.433 0.787 RESID 18 (V): CA 63.520 63.520 66.576 -3.056 RESID 18 (V): CB 31.128 31.128 31.375 -0.247 RESID 18 (V): H 7.600 7.600 6.777 0.823 RESID 19 (D): N 123.272 123.272 119.961 3.311 RESID 19 (D): HA 4.523 4.523 4.334 0.189 RESID 19 (D): CA 56.445 56.445 57.549 -1.104 RESID 19 (D): CB 38.700 38.700 40.742 -2.042 RESID 19 (D): H 8.890 8.890 8.212 0.678 RESID 20 (A): N 118.491 118.491 122.561 -4.070 RESID 20 (A): HA 4.230 4.230 4.319 -0.089 RESID 20 (A): CA 54.100 54.100 55.267 -1.167 RESID 20 (A): CB 18.760 18.760 19.127 -0.367 RESID 20 (A): H 6.630 6.630 7.545 -0.915 RESID 21 (V): N 116.897 116.897 116.123 0.774 RESID 21 (V): HA 3.664 3.664 3.417 0.247 RESID 21 (V): CA 66.200 66.200 65.658 0.542 RESID 21 (V): CB 30.460 30.460 31.525 -1.065 RESID 21 (V): H 7.410 7.410 7.708 -0.298 RESID 22 (K): N 121.147 121.147 117.385 3.762 RESID 22 (K): HA 4.222 4.222 3.949 0.273 RESID 22 (K): CA 59.300 59.300 59.009 0.291 RESID 22 (K): CB 31.100 31.100 31.619 -0.519 RESID 22 (K): H 8.180 8.180 8.191 -0.011 RESID 23 (D): N 121.278 121.278 120.049 1.229 RESID 23 (D): HA 4.566 4.566 4.448 0.118 RESID 23 (D): CA 56.300 56.300 57.273 -0.973 RESID 23 (D): CB 38.800 38.800 40.972 -2.172 RESID 23 (D): H 8.860 8.860 7.850 1.010 RESID 24 (S): N 118.491 118.491 115.146 3.345 RESID 24 (S): HA 4.132 4.132 3.940 0.192 RESID 24 (S): CA 61.600 61.600 60.505 1.095 RESID 24 (S): CB 62.442 62.442 62.270 0.172 RESID 24 (S): H 7.950 7.950 7.857 0.093 RESID 25 (G): N 108.377 108.377 110.748 -2.371 RESID 25 (G): CA 44.400 44.400 46.670 -2.270 RESID 25 (G): H 7.560 7.560 7.637 -0.077 RESID 26 (R): N 124.240 124.240 121.637 2.603 RESID 26 (R): HA 4.303 4.303 4.137 0.166 RESID 26 (R): CA 54.000 54.000 58.648 -4.648 RESID 26 (R): CB 28.240 28.240 29.869 -1.629 RESID 26 (R): H 8.200 8.200 7.752 0.448 RESID 27 (D): N 121.678 121.678 118.886 2.792 RESID 27 (D): HA 4.211 4.211 4.557 -0.346 RESID 27 (D): CA 58.380 58.380 57.130 1.250 RESID 27 (D): CB 40.400 40.400 41.585 -1.185 RESID 27 (D): H 7.880 7.880 7.732 0.148 RESID 28 (Y): N 121.440 121.440 121.307 0.133 RESID 28 (Y): HA 4.480 4.480 4.297 0.183 RESID 28 (Y): CA 57.800 57.800 60.376 -2.576 RESID 28 (Y): CB 38.322 38.322 38.725 -0.404 RESID 28 (Y): H 8.020 8.020 8.185 -0.165 RESID 29 (V): N 123.272 123.272 118.943 4.329 RESID 29 (V): HA 4.040 4.040 3.606 0.434 RESID 29 (V): CA 66.400 66.400 64.702 1.698 RESID 29 (V): CB 30.500 30.500 31.154 -0.654 RESID 29 (V): H 8.280 8.280 8.396 -0.116 RESID 30 (S): N 117.429 117.429 116.215 1.214 RESID 30 (S): HA 4.000 4.000 4.066 -0.066 RESID 30 (S): CA 61.070 61.070 62.260 -1.190 RESID 30 (S): CB 62.000 62.000 62.876 -0.876 RESID 30 (S): H 8.930 8.930 7.699 1.230 RESID 31 (Q): N 121.147 121.147 121.618 -0.471 RESID 31 (Q): HA 4.136 4.136 4.061 0.075 RESID 31 (Q): CA 58.210 58.210 58.270 -0.060 RESID 31 (Q): CB 27.600 27.600 28.084 -0.484 RESID 31 (Q): H 7.740 7.740 7.477 0.263 RESID 32 (F): N 117.429 117.429 119.695 -2.266 RESID 32 (F): HA 4.020 4.020 3.930 0.090 RESID 32 (F): CA 60.600 60.600 61.204 -0.604 RESID 32 (F): CB 36.896 36.896 38.725 -1.829 RESID 32 (F): H 7.200 7.200 7.557 -0.357 RESID 33 (E): N 122.210 122.210 118.440 3.770 RESID 33 (E): HA 4.769 4.769 3.451 1.318 RESID 33 (E): CA 59.220 59.220 58.691 0.529 RESID 33 (E): CB 29.240 29.240 28.939 0.301 RESID 33 (E): H 8.160 8.160 7.788 0.372 RESID 34 (S): N 109.991 109.991 113.859 -3.868 RESID 34 (S): HA 4.309 4.309 4.238 0.071 RESID 34 (S): CA 58.240 58.240 60.559 -2.319 RESID 34 (S): CB 63.260 63.260 62.849 0.411 RESID 34 (S): H 7.890 7.890 7.622 0.268 RESID 35 (S): N 120.085 120.085 118.770 1.315 RESID 35 (S): HA 4.354 4.354 4.018 0.336 RESID 35 (S): CA 58.100 58.100 61.309 -3.209 RESID 35 (S): CB 64.398 64.398 62.568 1.830 RESID 35 (S): H 7.420 7.420 7.935 -0.515 RESID 36 (S): N 116.130 116.130 118.857 -2.727 RESID 36 (S): HA 4.350 4.350 4.069 0.281 RESID 36 (S): CA 58.600 58.600 61.933 -3.333 RESID 36 (S): CB 63.370 63.370 62.784 0.586 RESID 36 (S): H 8.100 8.100 7.493 0.607 RESID 37 (L): N 121.678 121.678 121.304 0.374 RESID 37 (L): HA 4.222 4.222 4.101 0.121 RESID 37 (L): CA 56.400 56.400 56.974 -0.574 RESID 37 (L): CB 41.200 41.200 41.809 -0.609 RESID 37 (L): H 8.290 8.290 7.381 0.909 RESID 38 (G): N 108.400 108.400 105.656 2.744 RESID 38 (G): CA 46.220 46.220 46.498 -0.278 RESID 38 (G): H 7.280 7.280 7.924 -0.644 RESID 39 (Q): N 120.920 120.920 122.724 -1.804 RESID 39 (Q): HA 4.092 4.092 4.011 0.081 RESID 39 (Q): CA 57.423 57.423 58.884 -1.461 RESID 39 (Q): CB 28.847 28.847 28.390 0.457 RESID 39 (Q): H 8.360 8.360 8.019 0.341 RESID 40 (Q): N 118.648 118.648 119.159 -0.511 RESID 40 (Q): HA 4.040 4.040 4.107 -0.067 RESID 40 (Q): CA 57.471 57.471 58.470 -0.999 RESID 40 (Q): CB 28.777 28.777 28.411 0.366 RESID 40 (Q): H 7.630 7.630 7.684 -0.054 RESID 41 (L): N 116.800 116.800 121.817 -5.017 RESID 41 (L): HA 4.222 4.222 3.965 0.257 RESID 41 (L): CA 55.400 55.400 58.129 -2.729 RESID 41 (L): CB 41.754 41.754 41.993 -0.239 RESID 41 (L): H 8.010 8.010 7.834 0.176 RESID 42 (N): N 115.840 115.840 117.519 -1.679 RESID 42 (N): HA 4.485 4.485 4.431 0.054 RESID 42 (N): CA 53.500 53.500 56.304 -2.804 RESID 42 (N): CB 37.000 37.000 38.661 -1.661 RESID 42 (N): H 7.840 7.840 7.829 0.011 RESID 43 (L): N 118.490 118.490 120.472 -1.982 RESID 43 (L): HA 4.480 4.480 4.119 0.361 RESID 43 (L): CA 55.502 55.502 57.645 -2.143 RESID 43 (L): CB 41.200 41.200 41.341 -0.141 RESID 43 (L): H 9.670 9.670 8.178 1.492 RESID 44 (N): N 119.553 119.553 118.036 1.517 RESID 44 (N): HA 4.520 4.520 4.504 0.016 RESID 44 (N): CA 52.770 52.770 56.400 -3.630 RESID 44 (N): CB 36.200 36.200 38.429 -2.229 RESID 44 (N): H 8.950 8.950 8.028 0.922 RESID 45 (L): N 119.553 119.553 118.408 1.145 RESID 45 (L): HA 4.048 4.048 4.154 -0.106 RESID 45 (L): CA 55.569 55.569 57.854 -2.285 RESID 45 (L): CB 41.250 41.250 41.618 -0.368 RESID 45 (L): H 8.970 8.970 7.606 1.364 RESID 46 (L): N 116.900 116.900 119.001 -2.101 RESID 46 (L): HA 4.351 4.351 4.476 -0.125 RESID 46 (L): CA 54.684 54.684 57.715 -3.031 RESID 46 (L): CB 39.800 39.800 42.348 -2.548 RESID 46 (L): H 8.450 8.450 7.211 1.239 RESID 47 (E): N 122.741 122.741 118.783 3.958 RESID 47 (E): HA 4.018 4.018 3.987 0.031 RESID 47 (E): CA 58.280 58.280 59.478 -1.198 RESID 47 (E): CB 28.800 28.800 29.653 -0.853 RESID 47 (E): H 7.490 7.490 7.990 -0.500 RESID 48 (N): N 117.200 117.200 117.957 -0.757 RESID 48 (N): HA 4.300 4.300 4.533 -0.233 RESID 48 (N): CA 53.550 53.550 55.577 -2.027 RESID 48 (N): CB 38.490 38.490 38.396 0.094 RESID 48 (N): H 8.450 8.450 8.450 0.000 RESID 49 (W): N 119.320 119.320 119.059 0.261 RESID 49 (W): HA 4.300 4.300 4.418 -0.118 RESID 49 (W): CA 56.200 56.200 59.333 -3.133 RESID 49 (W): CB 27.800 27.800 29.212 -1.413 RESID 49 (W): H 8.050 8.050 7.923 0.127 RESID 50 (D): N 124.860 124.860 116.208 8.652 RESID 50 (D): HA 4.690 4.690 4.812 -0.122 RESID 50 (D): CA 54.180 54.180 55.990 -1.810 RESID 50 (D): CB 40.318 40.318 43.528 -3.210 RESID 50 (D): H 8.470 8.470 8.139 0.331 RESID 51 (T): N 114.240 114.240 113.084 1.156 RESID 51 (T): HA 4.250 4.250 4.467 -0.217 RESID 51 (T): CA 61.800 61.800 62.358 -0.558 RESID 51 (T): CB 69.000 69.000 70.175 -1.175 RESID 51 (T): H 7.920 7.920 8.614 -0.694 RESID 52 (L): N 124.335 124.335 115.959 8.376 RESID 52 (L): HA 4.261 4.261 4.654 -0.393 RESID 52 (L): CA 54.800 54.800 55.287 -0.487 RESID 52 (L): CB 41.200 41.200 43.832 -2.632 RESID 52 (L): H 8.000 8.000 7.757 0.243 RESID 53 (G): N 109.991 109.991 107.504 2.487 RESID 53 (G): CA 44.700 44.700 44.866 -0.166 RESID 53 (G): H 8.450 8.450 8.230 0.220 RESID 54 (S): N 113.710 113.710 113.539 0.171 RESID 54 (S): HA 4.480 4.480 4.428 0.052 RESID 54 (S): CA 57.300 57.300 58.396 -1.096 RESID 54 (S): CB 63.100 63.100 62.585 0.515 RESID 54 (S): H 8.060 8.060 7.860 0.200 RESID 55 (T): N 116.897 116.897 115.882 1.015 RESID 55 (T): HA 4.044 4.044 4.291 -0.247 RESID 55 (T): CA 61.700 61.700 62.362 -0.662 RESID 55 (T): CB 69.800 69.800 69.667 0.133 RESID 55 (T): H 8.210 8.210 7.703 0.507 RESID 56 (V): N 123.300 123.300 114.342 8.958 RESID 56 (V): HA 3.793 3.793 4.560 -0.767 RESID 56 (V): CA 66.384 66.384 60.693 5.691 RESID 56 (V): CB 30.268 30.268 32.201 -1.933 RESID 56 (V): H 8.280 8.280 8.063 0.217 RESID 57 (S): N 117.429 117.429 118.162 -0.733 RESID 57 (S): HA 4.136 4.136 4.323 -0.187 RESID 57 (S): CA 61.100 61.100 60.932 0.168 RESID 57 (S): CB 62.800 62.800 63.818 -1.018 RESID 57 (S): H 7.850 7.850 7.992 -0.142 RESID 58 (Q): N 128.580 128.580 115.039 13.541 RESID 58 (Q): HA 4.260 4.260 4.408 -0.148 RESID 58 (Q): CA 56.642 56.642 57.532 -0.890 RESID 58 (Q): CB 29.023 29.023 29.233 -0.210 RESID 58 (Q): H 7.990 7.990 8.232 -0.242 RESID 59 (L): N 122.210 122.210 120.049 2.161 RESID 59 (L): HA 4.310 4.310 4.038 0.272 RESID 59 (L): CA 55.300 55.300 59.211 -3.911 RESID 59 (L): CB 41.160 41.160 41.073 0.087 RESID 59 (L): H 8.050 8.050 8.393 -0.343 RESID 60 (Q): N 120.085 120.085 118.491 1.594 RESID 60 (Q): HA 4.222 4.222 4.105 0.117 RESID 60 (Q): CA 55.960 55.960 59.462 -3.502 RESID 60 (Q): CB 27.900 27.900 28.159 -0.259 RESID 60 (Q): H 8.210 8.210 8.644 -0.434 RESID 61 (E): N 120.920 120.920 118.307 2.613 RESID 61 (E): HA 4.216 4.216 4.016 0.200 RESID 61 (E): CA 56.900 56.900 59.445 -2.545 RESID 61 (E): CB 28.500 28.500 29.247 -0.747 RESID 61 (E): H 8.590 8.590 8.716 -0.127 RESID 62 (R): N 118.833 118.833 118.100 0.733 RESID 62 (R): HA 4.161 4.161 4.210 -0.049 RESID 62 (R): CA 58.030 58.030 58.693 -0.663 RESID 62 (R): CB 29.400 29.400 30.593 -1.193 RESID 62 (R): H 7.680 7.680 8.173 -0.493 RESID 63 (L): N 118.790 118.790 120.684 -1.894 RESID 63 (L): HA 4.100 4.100 4.084 0.016 RESID 63 (L): CA 56.360 56.360 57.529 -1.169 RESID 63 (L): CB 41.130 41.130 41.415 -0.285 RESID 63 (L): H 8.320 8.320 7.926 0.394 RESID 64 (G): N 104.679 104.679 108.096 -3.417 RESID 64 (G): CA 44.145 44.145 48.035 -3.890 RESID 64 (G): H 7.220 7.220 8.572 -1.352 RESID 65 (P): CA 62.817 62.817 64.821 -2.004 RESID 65 (P): CB 31.290 31.290 31.445 -0.155 RESID 66 (L): N 124.866 124.866 120.886 3.980 RESID 66 (L): HA 4.609 4.609 4.279 0.330 RESID 66 (L): CA 52.900 52.900 58.608 -5.708 RESID 66 (L): CB 43.200 43.200 41.034 2.166 RESID 66 (L): H 8.550 8.550 8.020 0.530 RESID 67 (T): N 112.116 112.116 113.063 -0.947 RESID 67 (T): HA 4.824 4.824 4.439 0.385 RESID 67 (T): CA 59.240 59.240 66.268 -7.028 RESID 67 (T): CB 71.550 71.550 69.023 2.527 RESID 67 (T): H 7.650 7.650 7.928 -0.278 RESID 68 (R): N 120.085 120.085 119.439 0.646 RESID 68 (R): HA 4.230 4.230 4.035 0.195 RESID 68 (R): CA 58.600 58.600 59.184 -0.584 RESID 68 (R): CB 28.900 28.900 30.103 -1.203 RESID 68 (R): H 8.950 8.950 7.606 1.344 RESID 69 (D): N 116.366 116.366 120.160 -3.794 RESID 69 (D): HA 4.249 4.249 4.389 -0.140 RESID 69 (D): CA 56.100 56.100 58.201 -2.101 RESID 69 (D): CB 39.550 39.550 40.717 -1.167 RESID 69 (D): H 8.100 8.100 7.788 0.312 RESID 70 (F): N 119.553 119.553 118.803 0.750 RESID 70 (F): HA 4.090 4.090 3.825 0.265 RESID 70 (F): CA 60.700 60.700 59.559 1.141 RESID 70 (F): CB 38.100 38.100 37.632 0.468 RESID 70 (F): H 7.420 7.420 7.272 0.148 RESID 71 (W): N 120.085 120.085 122.227 -2.142 RESID 71 (W): HA 4.044 4.044 3.248 0.796 RESID 71 (W): CA 58.100 58.100 61.551 -3.451 RESID 71 (W): CB 28.100 28.100 28.766 -0.666 RESID 71 (W): H 6.950 6.950 7.035 -0.085 RESID 72 (D): N 121.450 121.450 117.690 3.760 RESID 72 (D): HA 4.310 4.310 3.399 0.911 RESID 72 (D): CA 55.350 55.350 56.513 -1.163 RESID 72 (D): CB 40.000 40.000 40.360 -0.360 RESID 72 (D): H 8.350 8.350 7.725 0.625 RESID 73 (N): N 117.200 117.200 118.474 -1.274 RESID 73 (N): HA 4.220 4.220 4.356 -0.136 RESID 73 (N): CA 54.500 54.500 56.450 -1.950 RESID 73 (N): CB 40.000 40.000 38.818 1.182 RESID 73 (N): H 7.700 7.700 7.769 -0.069 RESID 74 (L): N 123.600 123.600 120.096 3.504 RESID 74 (L): HA 4.350 4.350 4.336 0.014 RESID 74 (L): CA 54.700 54.700 57.757 -3.057 RESID 74 (L): CB 41.400 41.400 42.233 -0.833 RESID 74 (L): H 8.330 8.330 8.354 -0.024 RESID 75 (E): N 121.400 121.400 120.639 0.761 RESID 75 (E): HA 4.000 4.000 3.730 0.270 RESID 75 (E): CA 58.200 58.200 59.454 -1.254 RESID 75 (E): CB 28.400 28.400 29.040 -0.640 RESID 75 (E): H 8.600 8.600 8.243 0.357 RESID 76 (K): N 118.000 118.000 118.755 -0.755 RESID 76 (K): HA 4.117 4.117 4.106 0.011 RESID 76 (K): CA 58.400 58.400 58.858 -0.457 RESID 76 (K): CB 32.480 32.480 32.468 0.013 RESID 76 (K): H 7.690 7.690 7.337 0.353 RESID 77 (E): N 115.835 115.835 119.080 -3.245 RESID 77 (E): HA 4.310 4.310 3.937 0.373 RESID 77 (E): CA 54.785 54.785 60.132 -5.347 RESID 77 (E): CB 28.355 28.355 29.387 -1.032 RESID 77 (E): H 8.290 8.290 7.757 0.533 RESID 78 (T): N 120.300 120.300 112.389 7.911 RESID 78 (T): HA 4.410 4.410 3.869 0.541 RESID 78 (T): CA 68.100 68.100 66.744 1.356 RESID 78 (T): CB 69.451 69.451 68.405 1.046 RESID 78 (T): H 7.490 7.490 8.293 -0.803 RESID 79 (D): N 120.085 120.085 121.880 -1.795 RESID 79 (D): HA 4.480 4.480 4.341 0.139 RESID 79 (D): CA 57.426 57.426 57.315 0.112 RESID 79 (D): CB 39.240 39.240 40.781 -1.541 RESID 79 (D): H 8.880 8.880 7.725 1.155 RESID 80 (W): N 123.803 123.803 121.920 1.883 RESID 80 (W): HA 4.280 4.280 4.321 -0.041 RESID 80 (W): CA 60.660 60.660 61.803 -1.143 RESID 80 (W): CB 27.000 27.000 30.290 -3.290 RESID 80 (W): H 7.760 7.760 7.955 -0.195 RESID 81 (V): N 118.790 118.790 117.161 1.629 RESID 81 (V): HA 4.280 4.280 3.833 0.447 RESID 81 (V): CA 61.200 61.200 66.213 -5.013 RESID 81 (V): CB 29.900 29.900 31.717 -1.817 RESID 81 (V): H 8.160 8.160 8.907 -0.747 RESID 82 (R): N 119.190 119.190 119.870 -0.680 RESID 82 (R): HA 4.480 4.480 3.989 0.491 RESID 82 (R): CA 58.400 58.400 59.324 -0.924 RESID 82 (R): CB 29.800 29.800 30.154 -0.354 RESID 82 (R): H 7.100 7.100 8.434 -1.334 RESID 83 (Q): N 117.960 117.960 118.353 -0.393 RESID 83 (Q): HA 4.222 4.222 3.974 0.248 RESID 83 (Q): CA 55.600 55.600 58.459 -2.858 RESID 83 (Q): CB 28.550 28.550 28.234 0.316 RESID 83 (Q): H 8.050 8.050 7.726 0.324 RESID 84 (E): N 119.022 119.022 118.814 0.208 RESID 84 (E): HA 4.100 4.100 3.936 0.164 RESID 84 (E): CA 57.300 57.300 57.897 -0.597 RESID 84 (E): CB 28.600 28.600 29.022 -0.422 RESID 84 (E): H 7.920 7.920 8.306 -0.386 RESID 85 (M): N 117.565 117.565 120.397 -2.832 RESID 85 (M): HA 4.265 4.265 3.939 0.326 RESID 85 (M): CA 55.020 55.020 59.298 -4.278 RESID 85 (M): CB 33.000 33.000 32.174 0.826 RESID 85 (M): H 8.230 8.230 7.404 0.826 RESID 86 (N): N 119.022 119.022 116.474 2.548 RESID 86 (N): HA 4.570 4.570 4.538 0.032 RESID 86 (N): CA 56.000 56.000 55.448 0.552 RESID 86 (N): CB 37.700 37.700 38.459 -0.759 RESID 86 (N): H 8.600 8.600 7.772 0.828 RESID 87 (K): N 120.273 120.273 120.858 -0.585 RESID 87 (K): HA 4.100 4.100 3.924 0.176 RESID 87 (K): CA 59.000 59.000 59.129 -0.129 RESID 87 (K): CB 30.900 30.900 32.017 -1.117 RESID 87 (K): H 7.220 7.220 7.505 -0.285 RESID 88 (D): N 121.147 121.147 119.037 2.110 RESID 88 (D): HA 4.480 4.480 4.385 0.095 RESID 88 (D): CA 56.840 56.840 57.197 -0.357 RESID 88 (D): CB 39.450 39.450 40.593 -1.143 RESID 88 (D): H 7.390 7.390 7.981 -0.591 RESID 89 (L): N 122.741 122.741 120.305 2.436 RESID 89 (L): HA 4.470 4.470 3.918 0.552 RESID 89 (L): CA 57.000 57.000 58.661 -1.661 RESID 89 (L): CB 41.000 41.000 42.188 -1.188 RESID 89 (L): H 8.910 8.910 7.434 1.476 RESID 90 (E): N 119.553 119.553 117.542 2.011 RESID 90 (E): HA 4.050 4.050 4.130 -0.080 RESID 90 (E): CA 59.100 59.100 58.601 0.499 RESID 90 (E): CB 28.556 28.556 29.687 -1.131 RESID 90 (E): H 8.260 8.260 7.780 0.480 RESID 91 (E): N 119.190 119.190 120.204 -1.014 RESID 91 (E): HA 4.136 4.136 4.150 -0.014 RESID 91 (E): CA 58.600 58.600 59.290 -0.690 RESID 91 (E): CB 28.600 28.600 29.877 -1.277 RESID 91 (E): H 7.470 7.470 7.877 -0.407 RESID 92 (V): N 122.230 122.230 116.103 6.127 RESID 92 (V): HA 3.837 3.837 3.925 -0.088 RESID 92 (V): CA 65.900 65.900 66.496 -0.596 RESID 92 (V): CB 29.200 29.200 32.063 -2.863 RESID 92 (V): H 8.420 8.420 8.299 0.121 RESID 93 (K): N 121.300 121.300 118.337 2.963 RESID 93 (K): HA 3.836 3.836 4.218 -0.382 RESID 93 (K): CA 59.900 59.900 58.777 1.123 RESID 93 (K): CB 31.277 31.277 31.991 -0.714 RESID 93 (K): H 9.000 9.000 7.697 1.303 RESID 94 (Q): N 116.900 116.900 116.866 0.034 RESID 94 (Q): HA 4.094 4.094 4.293 -0.199 RESID 94 (Q): CA 57.731 57.731 57.629 0.102 RESID 94 (Q): CB 27.700 27.700 28.623 -0.923 RESID 94 (Q): H 7.320 7.320 7.646 -0.326 RESID 95 (K): N 119.190 119.190 118.926 0.264 RESID 95 (K): HA 4.137 4.137 4.265 -0.128 RESID 95 (K): CA 57.700 57.700 58.773 -1.073 RESID 95 (K): CB 31.800 31.800 33.295 -1.496 RESID 95 (K): H 7.590 7.590 7.613 -0.023 RESID 96 (V): N 111.000 111.000 117.293 -6.293 RESID 96 (V): HA 4.138 4.138 3.717 0.421 RESID 96 (V): CA 61.600 61.600 65.343 -3.743 RESID 96 (V): CB 31.500 31.500 31.411 0.089 RESID 96 (V): H 7.960 7.960 7.945 0.015 RESID 97 (Q): N 122.210 122.210 120.297 1.913 RESID 97 (Q): HA 4.030 4.030 3.991 0.039 RESID 97 (Q): CA 59.226 59.226 58.912 0.314 RESID 97 (Q): CB 24.578 24.578 27.014 -2.436 RESID 97 (Q): H 7.380 7.380 8.329 -0.949 RESID 98 (P): CA 65.400 65.400 63.661 1.739 RESID 98 (P): CB 30.336 30.336 32.522 -2.186 RESID 99 (Y): N 116.900 116.900 115.753 1.147 RESID 99 (Y): HA 4.480 4.480 4.170 0.310 RESID 99 (Y): CA 58.446 58.446 58.355 0.091 RESID 99 (Y): CB 36.344 36.344 35.911 0.433 RESID 99 (Y): H 7.100 7.100 8.126 -1.026 RESID 100 (L): N 123.270 123.270 124.624 -1.354 RESID 100 (L): HA 3.964 3.964 4.623 -0.659 RESID 100 (L): CA 57.300 57.300 55.459 1.841 RESID 100 (L): CB 40.950 40.950 42.846 -1.896 RESID 100 (L): H 7.500 7.500 8.239 -0.739 RESID 101 (D): N 119.500 119.500 118.683 0.817 RESID 101 (D): HA 3.810 3.810 4.627 -0.817 RESID 101 (D): CA 58.200 58.200 54.431 3.769 RESID 101 (D): CB 39.100 39.100 39.827 -0.727 RESID 101 (D): H 8.450 8.450 8.137 0.313 RESID 102 (E): N 121.221 121.221 121.516 -0.295 RESID 102 (E): HA 4.222 4.222 4.052 0.170 RESID 102 (E): CA 59.200 59.200 58.795 0.405 RESID 102 (E): CB 31.100 31.100 28.680 2.420 RESID 102 (E): H 8.190 8.190 8.556 -0.366 RESID 103 (F): N 124.065 124.065 120.608 3.457 RESID 103 (F): HA 4.520 4.520 4.221 0.299 RESID 103 (F): CA 57.183 57.183 60.126 -2.943 RESID 103 (F): CB 38.608 38.608 37.752 0.856 RESID 103 (F): H 8.170 8.170 7.247 0.923 RESID 104 (Q): N 123.272 123.272 118.008 5.264 RESID 104 (Q): HA 4.222 4.222 3.972 0.250 RESID 104 (Q): CA 55.460 55.460 58.416 -2.956 RESID 104 (Q): CB 29.200 29.200 28.733 0.467 RESID 104 (Q): H 8.030 8.030 8.482 -0.452 RESID 105 (K): N 119.600 119.600 120.807 -1.207 RESID 105 (K): HA 4.136 4.136 4.118 0.018 RESID 105 (K): CA 57.830 57.830 58.929 -1.099 RESID 105 (K): CB 32.220 32.220 32.171 0.049 RESID 105 (K): H 7.800 7.800 8.089 -0.289 RESID 106 (K): N 117.960 117.960 121.242 -3.282 RESID 106 (K): HA 4.093 4.093 4.096 -0.003 RESID 106 (K): CA 57.860 57.860 59.289 -1.429 RESID 106 (K): CB 32.080 32.080 31.910 0.170 RESID 106 (K): H 7.740 7.740 7.953 -0.213 RESID 107 (W): N 119.320 119.320 119.418 -0.098 RESID 107 (W): HA 4.310 4.310 4.351 -0.041 RESID 107 (W): CA 54.900 54.900 59.914 -5.014 RESID 107 (W): CB 28.400 28.400 29.441 -1.041 RESID 107 (W): H 8.390 8.390 7.687 0.703 RESID 108 (K): N 120.390 120.390 119.771 0.619 RESID 108 (K): HA 4.350 4.350 3.787 0.563 RESID 108 (K): CA 58.170 58.170 58.165 0.005 RESID 108 (K): CB 30.250 30.250 32.156 -1.906 RESID 108 (K): H 7.420 7.420 7.989 -0.569 RESID 109 (E): N 120.220 120.220 120.342 -0.122 RESID 109 (E): HA 3.922 3.922 3.972 -0.050 RESID 109 (E): CA 58.230 58.230 59.517 -1.287 RESID 109 (E): CB 29.230 29.230 29.878 -0.648 RESID 109 (E): H 7.800 7.800 7.566 0.234 RESID 110 (D): N 121.678 121.678 119.753 1.925 RESID 110 (D): HA 4.096 4.096 4.199 -0.103 RESID 110 (D): CA 57.514 57.514 57.373 0.141 RESID 110 (D): CB 40.005 40.005 40.608 -0.603 RESID 110 (D): H 8.220 8.220 8.332 -0.112 RESID 111 (V): N 123.537 123.537 117.064 6.473 RESID 111 (V): CA 66.380 66.380 66.241 0.139 RESID 111 (V): CB 30.800 30.800 30.833 -0.033 RESID 111 (V): H 9.170 9.170 7.219 1.951 RESID 112 (E): N 120.200 120.200 120.591 -0.391 RESID 112 (E): HA 4.179 4.179 3.969 0.210 RESID 112 (E): CA 58.431 58.431 59.394 -0.963 RESID 112 (E): CB 27.878 27.878 29.488 -1.610 RESID 112 (E): H 7.540 7.540 7.419 0.121 RESID 113 (L): N 120.815 120.815 118.516 2.299 RESID 113 (L): HA 4.439 4.439 3.737 0.702 RESID 113 (L): CA 53.800 53.800 57.600 -3.800 RESID 113 (L): CB 41.060 41.060 40.623 0.437 RESID 113 (L): H 7.900 7.900 7.449 0.451 RESID 114 (Y): N 120.920 120.920 119.369 1.551 RESID 114 (Y): HA 4.520 4.520 4.037 0.483 RESID 114 (Y): CA 56.942 56.942 60.830 -3.888 RESID 114 (Y): CB 37.834 37.834 38.129 -0.295 RESID 114 (Y): H 8.370 8.370 8.043 0.327 RESID 115 (R): N 118.260 118.260 117.772 0.488 RESID 115 (R): HA 4.820 4.820 3.920 0.900 RESID 115 (R): CA 55.700 55.700 59.737 -4.037 RESID 115 (R): CB 30.600 30.600 29.727 0.873 RESID 115 (R): H 7.630 7.630 7.759 -0.129 RESID 116 (Q): N 116.670 116.670 117.106 -0.436 RESID 116 (Q): HA 4.480 4.480 4.119 0.361 RESID 116 (Q): CA 57.100 57.100 58.029 -0.929 RESID 116 (Q): CB 28.060 28.060 28.370 -0.310 RESID 116 (Q): H 7.980 7.980 7.384 0.596 RESID 117 (K): N 119.200 119.200 120.266 -1.066 RESID 117 (K): HA 4.211 4.211 3.934 0.277 RESID 117 (K): CA 56.700 56.700 58.485 -1.785 RESID 117 (K): CB 32.100 32.100 31.538 0.562 RESID 117 (K): H 7.780 7.780 7.472 0.308 RESID 118 (A): N 122.740 122.740 119.861 2.879 RESID 118 (A): HA 4.179 4.179 4.010 0.169 RESID 118 (A): CA 52.100 52.100 53.594 -1.494 RESID 118 (A): CB 18.100 18.100 19.050 -0.951 RESID 118 (A): H 8.100 8.100 8.174 -0.074 RESID 119 (S): N 115.840 115.840 114.513 1.327 RESID 119 (S): HA 4.210 4.210 4.884 -0.674 RESID 119 (S): CA 55.900 55.900 54.421 1.479 RESID 119 (S): CB 62.900 62.900 63.654 -0.754 RESID 119 (S): H 7.800 7.800 7.533 0.267 RESID 120 (P): CA 63.074 63.074 63.134 -0.060 RESID 120 (P): CB 31.408 31.408 31.591 -0.183 RESID 121 (Q): N 120.800 120.800 126.919 -6.119 RESID 121 (Q): HA 4.350 4.350 4.010 0.340 RESID 121 (Q): CA 55.800 55.800 59.062 -3.262 RESID 121 (Q): CB 28.300 28.300 27.732 0.568 RESID 121 (Q): H 8.450 8.450 8.375 0.075 RESID 122 (G): N 109.991 109.991 107.039 2.952 RESID 122 (G): CA 44.500 44.500 46.208 -1.708 RESID 122 (G): H 8.380 8.380 8.876 -0.496 RESID 123 (A): N 124.866 124.866 125.744 -0.878 RESID 123 (A): HA 4.280 4.280 4.096 0.184 RESID 123 (A): CA 52.440 52.440 54.843 -2.403 RESID 123 (A): CB 18.530 18.530 18.706 -0.176 RESID 123 (A): H 8.200 8.200 8.087 0.113 RESID 124 (E): N 120.000 120.000 117.802 2.198 RESID 124 (E): HA 4.265 4.265 4.142 0.123 RESID 124 (E): CA 56.533 56.533 58.258 -1.725 RESID 124 (E): CB 29.150 29.150 29.541 -0.391 RESID 124 (E): H 8.510 8.510 7.689 0.821 RESID 125 (L): N 122.740 122.740 123.785 -1.045 RESID 125 (L): HA 4.222 4.222 4.082 0.140 RESID 125 (L): CA 55.600 55.600 58.065 -2.465 RESID 125 (L): CB 41.500 41.500 41.873 -0.373 RESID 125 (L): H 8.110 8.110 8.478 -0.368 RESID 126 (Q): N 120.616 120.616 116.246 4.370 RESID 126 (Q): HA 4.140 4.140 4.079 0.061 RESID 126 (Q): CA 56.600 56.600 58.627 -2.027 RESID 126 (Q): CB 28.200 28.200 28.143 0.057 RESID 126 (Q): H 8.190 8.190 8.217 -0.027 RESID 127 (E): N 121.221 121.221 121.734 -0.513 RESID 127 (E): HA 4.480 4.480 4.095 0.385 RESID 127 (E): CA 57.800 57.800 59.509 -1.709 RESID 127 (E): CB 28.000 28.000 29.473 -1.473 RESID 127 (E): H 8.130 8.130 7.890 0.240 RESID 128 (S): N 117.960 117.960 115.367 2.593 RESID 128 (S): HA 4.140 4.140 4.500 -0.360 RESID 128 (S): CA 57.800 57.800 61.214 -3.414 RESID 128 (S): CB 63.860 63.860 63.398 0.462 RESID 128 (S): H 8.580 8.580 8.521 0.059 RESID 129 (A): N 132.300 132.300 125.349 6.951 RESID 129 (A): CA 53.505 53.505 54.263 -0.758 RESID 129 (A): CB 18.600 18.600 18.799 -0.199 RESID 129 (A): H 7.980 7.980 7.909 0.071 RESID 130 (R): N 119.553 119.553 117.205 2.348 RESID 130 (R): HA 4.274 4.274 4.553 -0.279 RESID 130 (R): CA 55.300 55.300 55.775 -0.475 RESID 130 (R): CB 31.600 31.600 31.385 0.215 RESID 130 (R): H 8.150 8.150 7.477 0.673 RESID 131 (Q): N 117.960 117.960 118.552 -0.592 RESID 131 (Q): HA 4.350 4.350 4.469 -0.119 RESID 131 (Q): CA 56.066 56.066 56.190 -0.124 RESID 131 (Q): CB 29.000 29.000 29.285 -0.285 RESID 131 (Q): H 7.880 7.880 7.631 0.249 RESID 132 (K): N 121.357 121.357 121.347 0.010 RESID 132 (K): HA 4.136 4.136 4.058 0.078 RESID 132 (K): CA 56.800 56.800 59.418 -2.618 RESID 132 (K): CB 31.100 31.100 32.408 -1.308 RESID 132 (K): H 7.892 7.892 8.866 -0.974 RESID 133 (L): N 120.620 120.620 111.528 9.092 RESID 133 (L): HA 4.480 4.480 4.460 0.020 RESID 133 (L): CA 53.900 53.900 54.598 -0.698 RESID 133 (L): CB 41.230 41.230 42.089 -0.859 RESID 133 (L): H 8.320 8.320 7.552 0.768 RESID 134 (Q): N 121.147 121.147 121.520 -0.373 RESID 134 (Q): HA 4.222 4.222 4.370 -0.148 RESID 134 (Q): CA 56.146 56.146 55.621 0.525 RESID 134 (Q): CB 31.813 31.813 29.203 2.610 RESID 134 (Q): H 7.870 7.870 8.191 -0.321 RESID 135 (E): N 121.678 121.678 118.877 2.801 RESID 135 (E): HA 4.136 4.136 4.448 -0.312 RESID 135 (E): CA 55.904 55.904 55.076 0.828 RESID 135 (E): CB 28.953 28.953 30.312 -1.359 RESID 135 (E): H 7.892 7.892 8.516 -0.624 RESID 136 (L): N 121.357 121.357 120.400 0.957 RESID 136 (L): HA 4.351 4.351 4.284 0.067 RESID 136 (L): CA 54.765 54.765 55.919 -1.154 RESID 136 (L): CB 41.823 41.823 42.356 -0.533 RESID 136 (L): H 7.962 7.962 8.223 -0.261 RESID 137 (Q): N 124.866 124.866 116.789 8.077 RESID 137 (Q): HA 4.222 4.222 4.355 -0.133 RESID 137 (Q): CA 56.300 56.300 56.383 -0.083 RESID 137 (Q): CB 28.000 28.000 29.593 -1.593 RESID 137 (Q): H 7.938 7.938 8.464 -0.526 RESID 138 (G): N 111.054 111.054 107.379 3.675 RESID 138 (G): CA 44.800 44.800 45.924 -1.124 RESID 138 (G): H 8.410 8.410 8.188 0.222 RESID 139 (R): N 116.366 116.366 119.871 -3.505 RESID 139 (R): HA 4.230 4.230 4.481 -0.251 RESID 139 (R): CA 56.300 56.300 56.216 0.084 RESID 139 (R): CB 28.700 28.700 31.222 -2.522 RESID 139 (R): H 8.080 8.080 7.819 0.261 RESID 140 (L): N 126.460 126.460 122.366 4.094 RESID 140 (L): HA 4.220 4.220 3.997 0.223 RESID 140 (L): CA 56.500 56.500 55.004 1.496 RESID 140 (L): CB 41.496 41.496 40.584 0.912 RESID 140 (L): H 7.740 7.740 8.226 -0.486 RESID 141 (S): N 119.190 119.190 112.731 6.459 RESID 141 (S): HA 4.390 4.390 4.213 0.177 RESID 141 (S): CA 56.384 56.384 58.028 -1.644 RESID 141 (S): CB 62.996 62.996 62.475 0.521 RESID 141 (S): H 8.430 8.430 8.089 0.341 RESID 142 (P): CA 64.840 64.840 65.154 -0.314 RESID 142 (P): CB 31.345 31.345 31.500 -0.155 RESID 143 (V): N 116.900 116.900 118.094 -1.194 RESID 143 (V): HA 4.100 4.100 3.892 0.208 RESID 143 (V): CA 63.800 63.800 64.608 -0.808 RESID 143 (V): CB 31.400 31.400 30.243 1.157 RESID 143 (V): H 7.780 7.780 7.957 -0.177 RESID 144 (A): N 125.700 125.700 122.028 3.672 RESID 144 (A): HA 4.390 4.390 3.978 0.412 RESID 144 (A): CA 54.200 54.200 54.975 -0.775 RESID 144 (A): CB 18.361 18.361 18.376 -0.015 RESID 144 (A): H 7.970 7.970 7.604 0.366 RESID 145 (E): N 120.000 120.000 119.062 0.938 RESID 145 (E): HA 3.920 3.920 4.029 -0.109 RESID 145 (E): CA 59.400 59.400 59.410 -0.010 RESID 145 (E): CB 28.400 28.400 28.993 -0.593 RESID 145 (E): H 8.600 8.600 8.043 0.557 RESID 146 (E): N 119.022 119.022 119.195 -0.173 RESID 146 (E): HA 4.050 4.050 4.126 -0.076 RESID 146 (E): CA 58.422 58.422 58.465 -0.042 RESID 146 (E): CB 28.172 28.172 28.945 -0.773 RESID 146 (E): H 8.070 8.070 8.198 -0.128 RESID 147 (F): N 117.023 117.023 120.902 -3.879 RESID 147 (F): HA 4.523 4.523 4.158 0.365 RESID 147 (F): CA 58.592 58.592 62.065 -3.473 RESID 147 (F): CB 40.344 40.344 39.331 1.014 RESID 147 (F): H 8.161 8.161 8.381 -0.220 RESID 148 (R): N 120.085 120.085 119.100 0.985 RESID 148 (R): HA 4.136 4.136 3.980 0.156 RESID 148 (R): CA 57.700 57.700 59.617 -1.917 RESID 148 (R): CB 30.400 30.400 30.026 0.374 RESID 148 (R): H 8.325 8.325 8.506 -0.181 RESID 149 (D): N 118.530 118.530 118.442 0.088 RESID 149 (D): HA 4.310 4.310 4.499 -0.189 RESID 149 (D): CA 54.600 54.600 57.157 -2.557 RESID 149 (D): CB 41.000 41.000 40.966 0.034 RESID 149 (D): H 8.270 8.270 8.351 -0.081 RESID 150 (R): N 126.460 126.460 120.025 6.435 RESID 150 (R): HA 4.180 4.180 4.201 -0.021 RESID 150 (R): CA 56.850 56.850 58.104 -1.254 RESID 150 (R): CB 30.451 30.451 29.912 0.539 RESID 150 (R): H 7.860 7.860 8.015 -0.155 RESID 152 (R): CA 55.764 55.764 59.565 -3.801 RESID 152 (R): CB 30.014 30.014 30.367 -0.353 RESID 153 (T): N 115.832 115.832 115.134 0.698 RESID 153 (T): HA 4.350 4.350 4.013 0.337 RESID 153 (T): CA 61.200 61.200 66.912 -5.712 RESID 153 (T): CB 69.400 69.400 68.370 1.030 RESID 153 (T): H 8.170 8.170 7.990 0.180 RESID 154 (H): N 129.120 129.120 122.118 7.002 RESID 154 (H): HA 4.650 4.650 4.224 0.426 RESID 154 (H): CA 56.800 56.800 58.933 -2.133 RESID 154 (H): CB 30.400 30.400 29.511 0.889 RESID 154 (H): H 7.950 7.950 8.215 -0.265 RESID 155 (V): N 120.620 120.620 118.529 2.091 RESID 155 (V): HA 4.012 4.012 3.304 0.708 RESID 155 (V): CA 62.300 62.300 66.016 -3.716 RESID 155 (V): CB 31.600 31.600 30.725 0.875 RESID 155 (V): H 7.910 7.910 7.375 0.535 RESID 156 (D): N 121.147 121.147 120.702 0.445 RESID 156 (D): HA 4.440 4.440 4.319 0.121 RESID 156 (D): CA 57.384 57.384 57.672 -0.289 RESID 156 (D): CB 40.140 40.140 40.939 -0.799 RESID 156 (D): H 8.100 8.100 8.421 -0.321 RESID 157 (S): N 116.366 116.366 117.064 -0.698 RESID 157 (S): HA 4.220 4.220 4.137 0.083 RESID 157 (S): CA 61.500 61.500 61.944 -0.444 RESID 157 (S): CB 62.500 62.500 63.318 -0.818 RESID 157 (S): H 8.700 8.700 7.718 0.982 RESID 158 (L): N 123.272 123.272 122.316 0.956 RESID 158 (L): HA 4.520 4.520 4.070 0.450 RESID 158 (L): CA 57.140 57.140 58.479 -1.339 RESID 158 (L): CB 40.900 40.900 41.841 -0.941 RESID 158 (L): H 7.790 7.790 8.200 -0.410 RESID 159 (R): N 119.553 119.553 116.478 3.075 RESID 159 (R): HA 4.530 4.530 4.118 0.412 RESID 159 (R): CA 56.800 56.800 58.883 -2.083 RESID 159 (R): CB 29.000 29.000 29.946 -0.946 RESID 159 (R): H 8.650 8.650 7.919 0.731 RESID 160 (T): N 115.304 115.304 114.739 0.565 RESID 160 (T): HA 3.880 3.880 4.101 -0.221 RESID 160 (T): CA 65.300 65.300 65.878 -0.578 RESID 160 (T): CB 68.900 68.900 68.323 0.577 RESID 160 (T): H 8.100 8.100 7.401 0.699 RESID 161 (Q): N 122.440 122.440 117.821 4.619 RESID 161 (Q): HA 4.220 4.220 4.477 -0.257 RESID 161 (Q): CA 56.900 56.900 57.505 -0.605 RESID 161 (Q): CB 26.160 26.160 28.954 -2.794 RESID 161 (Q): H 8.070 8.070 7.848 0.222 RESID 162 (L): N 115.398 115.398 120.880 -5.482 RESID 162 (L): HA 4.220 4.220 4.360 -0.140 RESID 162 (L): CA 56.500 56.500 56.108 0.391 RESID 162 (L): CB 41.000 41.000 40.426 0.574 RESID 162 (L): H 7.980 7.980 7.834 0.146 RESID 163 (A): N 122.210 122.210 123.457 -1.247 RESID 163 (A): HA 4.260 4.260 4.066 0.194 RESID 163 (A): CA 56.560 56.560 57.000 -0.440 RESID 163 (A): CB 15.000 15.000 16.036 -1.036 RESID 163 (A): H 7.460 7.460 8.343 -0.883 RESID 164 (P): CA 62.800 62.800 65.422 -2.622 RESID 164 (P): CB 31.500 31.500 31.459 0.041 RESID 165 (H): N 120.080 120.080 117.406 2.674 RESID 165 (H): HA 4.390 4.390 4.216 0.174 RESID 165 (H): CA 56.000 56.000 60.325 -4.325 RESID 165 (H): CB 28.400 28.400 29.616 -1.216 RESID 165 (H): H 8.060 8.060 7.928 0.132 RESID 166 (S): N 116.366 116.366 114.746 1.620 RESID 166 (S): HA 4.300 4.300 3.942 0.358 RESID 166 (S): CA 61.200 61.200 61.969 -0.769 RESID 166 (S): CB 63.000 63.000 62.763 0.237 RESID 166 (S): H 8.040 8.040 8.389 -0.349 RESID 167 (E): N 121.678 121.678 120.668 1.010 RESID 167 (E): HA 3.922 3.922 4.071 -0.149 RESID 167 (E): CA 62.800 62.800 59.400 3.400 RESID 167 (E): CB 31.100 31.100 29.474 1.625 RESID 167 (E): H 7.760 7.760 7.748 0.012 RESID 168 (Q): N 121.147 121.147 119.158 1.989 RESID 168 (Q): HA 4.320 4.320 4.203 0.117 RESID 168 (Q): CA 55.300 55.300 57.724 -2.424 RESID 168 (Q): CB 28.200 28.200 28.690 -0.490 RESID 168 (Q): H 8.450 8.450 8.409 0.041 RESID 170 (R): CA 58.370 58.370 59.442 -1.072 RESID 170 (R): CB 28.900 28.900 30.217 -1.317 RESID 171 (E): N 117.960 117.960 118.712 -0.752 RESID 171 (E): HA 4.140 4.140 4.221 -0.081 RESID 171 (E): CA 57.300 57.300 59.373 -2.073 RESID 171 (E): CB 29.200 29.200 29.638 -0.438 RESID 171 (E): H 7.730 7.730 7.658 0.072 RESID 172 (S): N 116.366 116.366 116.877 -0.511 RESID 172 (S): HA 4.270 4.270 4.224 0.046 RESID 172 (S): CA 58.000 58.000 62.344 -4.344 RESID 172 (S): CB 63.000 63.000 62.740 0.260 RESID 172 (S): H 8.320 8.320 8.541 -0.221 RESID 173 (L): N 124.866 124.866 122.259 2.607 RESID 173 (L): HA 4.352 4.352 4.116 0.236 RESID 173 (L): CA 54.540 54.540 57.528 -2.988 RESID 173 (L): CB 41.400 41.400 41.344 0.056 RESID 173 (L): H 8.260 8.260 7.836 0.424 RESID 174 (A): N 126.460 126.460 121.236 5.224 RESID 174 (A): HA 4.270 4.270 3.814 0.456 RESID 174 (A): CA 55.400 55.400 54.862 0.538 RESID 174 (A): CB 17.200 17.200 18.014 -0.814 RESID 174 (A): H 8.210 8.210 7.494 0.716 RESID 175 (Q): N 117.430 117.430 118.157 -0.727 RESID 175 (Q): HA 4.060 4.060 4.011 0.049 RESID 175 (Q): CA 58.600 58.600 58.337 0.263 RESID 175 (Q): CB 27.400 27.400 28.667 -1.267 RESID 175 (Q): H 8.450 8.450 7.870 0.580 RESID 176 (R): N 119.550 119.550 121.030 -1.480 RESID 176 (R): HA 4.180 4.180 3.959 0.221 RESID 176 (R): CA 56.900 56.900 59.636 -2.736 RESID 176 (R): CB 29.300 29.300 30.198 -0.898 RESID 176 (R): H 8.070 8.070 8.152 -0.082 RESID 177 (L): N 115.840 115.840 116.466 -0.626 RESID 177 (L): HA 4.180 4.180 3.905 0.275 RESID 177 (L): CA 56.900 56.900 57.946 -1.046 RESID 177 (L): CB 40.100 40.100 40.818 -0.718 RESID 177 (L): H 8.330 8.330 7.530 0.800 RESID 178 (A): N 121.220 121.220 120.446 0.774 RESID 178 (A): HA 3.880 3.880 3.959 -0.079 RESID 178 (A): CA 54.600 54.600 54.517 0.083 RESID 178 (A): CB 16.900 16.900 18.258 -1.358 RESID 178 (A): H 8.570 8.570 7.598 0.972 RESID 179 (E): N 118.490 118.490 120.079 -1.589 RESID 179 (E): HA 4.180 4.180 4.052 0.128 RESID 179 (E): CA 56.600 56.600 59.198 -2.598 RESID 179 (E): CB 29.000 29.000 29.624 -0.624 RESID 179 (E): H 7.680 7.680 7.816 -0.136 RESID 180 (L): N 117.730 117.730 116.906 0.824 RESID 180 (L): HA 4.265 4.265 4.125 0.140 RESID 180 (L): CA 55.020 55.020 57.019 -1.999 RESID 180 (L): CB 41.100 41.100 41.737 -0.638 RESID 180 (L): H 7.680 7.680 7.386 0.294 RESID 181 (K): N 117.400 117.400 118.716 -1.316 RESID 181 (K): HA 4.480 4.480 3.973 0.507 RESID 181 (K): CA 61.900 61.900 58.369 3.531 RESID 181 (K): CB 31.800 31.800 32.695 -0.895 RESID 181 (K): H 7.510 7.510 7.822 -0.312 RESID 182 (S): N 114.010 114.010 112.807 1.203 RESID 182 (S): HA 4.350 4.350 4.293 0.057 RESID 182 (S): CA 58.000 58.000 59.671 -1.671 RESID 182 (S): CB 63.300 63.300 63.883 -0.583 RESID 182 (S): H 7.920 7.920 7.909 0.011 RESID 183 (N): N 123.040 123.040 118.533 4.507 RESID 183 (N): HA 4.310 4.310 4.641 -0.331 RESID 183 (N): CA 55.115 55.115 52.714 2.401 RESID 183 (N): CB 37.838 37.838 38.388 -0.550 RESID 183 (N): H 8.250 8.250 7.736 0.514 RESID 184 (P): CA 63.180 63.180 64.511 -1.331 RESID 184 (P): CB 31.400 31.400 32.336 -0.936 RESID 185 (T): N 114.240 114.240 111.101 3.139 RESID 185 (T): HA 4.270 4.270 4.409 -0.139 RESID 185 (T): CA 61.200 61.200 61.230 -0.030 RESID 185 (T): CB 69.100 69.100 70.616 -1.516 RESID 185 (T): H 8.150 8.150 7.699 0.451 RESID 186 (L): N 123.270 123.270 121.583 1.687 RESID 186 (L): HA 4.350 4.350 4.737 -0.387 RESID 186 (L): CA 55.000 55.000 54.447 0.553 RESID 186 (L): CB 41.000 41.000 44.999 -3.999 RESID 186 (L): H 8.430 8.430 8.223 0.207 RESID 187 (N): N 119.020 119.020 124.128 -5.108 RESID 187 (N): HA 4.530 4.530 4.866 -0.336 RESID 187 (N): CA 53.400 53.400 53.084 0.316 RESID 187 (N): CB 37.900 37.900 39.520 -1.620 RESID 187 (N): H 8.370 8.370 8.657 -0.287 RESID 188 (E): N 123.270 123.270 124.221 -0.951 RESID 188 (E): HA 4.000 4.000 4.039 -0.039 RESID 188 (E): CA 61.700 61.700 58.831 2.869 RESID 188 (E): CB 32.100 32.100 30.309 1.791 RESID 188 (E): H 7.870 7.870 8.903 -1.033 RESID 189 (Y): N 122.210 122.210 115.581 6.629 RESID 189 (Y): HA 4.440 4.440 4.709 -0.269 RESID 189 (Y): CA 57.120 57.120 57.471 -0.352 RESID 189 (Y): CB 40.000 40.000 38.079 1.921 RESID 189 (Y): H 8.590 8.590 7.945 0.645 RESID 190 (H): N 124.866 124.866 119.432 5.434 RESID 190 (H): HA 4.780 4.780 4.237 0.543 RESID 190 (H): CA 56.000 56.000 57.573 -1.573 RESID 190 (H): CB 29.400 29.400 29.958 -0.558 RESID 190 (H): H 8.420 8.420 8.679 -0.259 RESID 191 (S): N 117.429 117.429 113.861 3.568 RESID 191 (S): HA 4.140 4.140 4.206 -0.066 RESID 191 (S): CA 58.140 58.140 58.648 -0.508 RESID 191 (S): CB 63.140 63.140 62.737 0.403 RESID 191 (S): H 8.270 8.270 7.920 0.350 RESID 192 (S): N 124.335 124.335 119.527 4.808 RESID 192 (S): HA 4.730 4.730 4.377 0.353 RESID 192 (S): CA 59.020 59.020 57.597 1.423 RESID 192 (S): CB 63.000 63.000 63.692 -0.692 RESID 192 (S): H 8.010 8.010 8.129 -0.119 RESID 193 (A): N 125.930 125.930 121.055 4.875 RESID 193 (A): HA 4.310 4.310 3.851 0.459 RESID 193 (A): CA 52.300 52.300 53.409 -1.109 RESID 193 (A): CB 18.000 18.000 18.036 -0.036 RESID 193 (A): H 8.100 8.100 7.832 0.268 RESID 194 (K): N 126.460 126.460 118.286 8.174 RESID 194 (K): HA 4.220 4.220 4.380 -0.160 RESID 194 (K): CA 56.600 56.600 55.488 1.112 RESID 194 (K): CB 33.000 33.000 34.143 -1.143 RESID 194 (K): H 7.860 7.860 7.526 0.334 RESID 195 (S): N 117.429 117.429 118.806 -1.377 RESID 195 (S): HA 4.430 4.430 4.074 0.356 RESID 195 (S): CA 58.499 58.499 58.991 -0.492 RESID 195 (S): CB 63.129 63.129 62.032 1.097 RESID 195 (S): H 8.240 8.240 9.019 -0.779 RESID 196 (H): N 122.440 122.440 120.016 2.424 RESID 196 (H): HA 4.222 4.222 4.140 0.082 RESID 196 (H): CA 55.743 55.743 59.256 -3.513 RESID 196 (H): CB 28.566 28.566 30.018 -1.452 RESID 196 (H): H 8.044 8.044 8.472 -0.428 RESID 197 (L): N 117.429 117.429 118.595 -1.166 RESID 197 (L): HA 4.179 4.179 3.976 0.203 RESID 197 (L): CA 54.540 54.540 58.208 -3.667 RESID 197 (L): CB 40.040 40.040 41.653 -1.613 RESID 197 (L): H 8.044 8.044 8.356 -0.312 RESID 198 (K): N 117.430 117.430 119.197 -1.767 RESID 198 (K): HA 4.140 4.140 3.942 0.198 RESID 198 (K): CA 57.600 57.600 59.023 -1.423 RESID 198 (K): CB 32.000 32.000 31.621 0.379 RESID 198 (K): H 7.510 7.510 7.385 0.125 RESID 199 (S): N 114.315 114.315 114.971 -0.656 RESID 199 (S): HA 4.310 4.310 4.029 0.281 RESID 199 (S): CA 62.000 62.000 60.944 1.056 RESID 199 (S): CB 63.600 63.600 62.880 0.720 RESID 199 (S): H 7.930 7.930 8.149 -0.219 RESID 200 (L): N 124.335 124.335 122.767 1.568 RESID 200 (L): HA 4.260 4.260 4.157 0.103 RESID 200 (L): CA 55.200 55.200 57.371 -2.171 RESID 200 (L): CB 41.200 41.200 41.849 -0.649 RESID 200 (L): H 8.170 8.170 8.034 0.136 RESID 201 (G): N 109.990 109.990 106.017 3.973 RESID 201 (G): CA 44.700 44.700 46.935 -2.235 RESID 201 (G): H 8.290 8.290 8.054 0.236 RESID 202 (E): N 126.460 126.460 119.969 6.491 RESID 202 (E): HA 4.220 4.220 4.153 0.067 RESID 202 (E): CA 56.600 56.600 58.303 -1.703 RESID 202 (E): CB 32.800 32.800 30.037 2.763 RESID 202 (E): H 7.750 7.750 7.673 0.077 RESID 203 (K): CA 55.775 55.775 55.234 0.541 RESID 203 (K): CB 32.283 32.283 32.539 -0.256 RESID 204 (A): N 125.390 125.390 121.915 3.475 RESID 204 (A): HA 4.310 4.310 4.496 -0.186 RESID 204 (A): CA 52.000 52.000 50.786 1.214 RESID 204 (A): CB 18.400 18.400 21.364 -2.964 RESID 204 (A): H 8.180 8.180 7.172 1.008 RESID 205 (R): N 121.150 121.150 119.569 1.581 RESID 205 (R): HA 4.270 4.270 4.602 -0.332 RESID 205 (R): CA 56.384 56.384 53.457 2.927 RESID 205 (R): CB 29.193 29.193 30.244 -1.051 RESID 205 (R): H 8.350 8.350 8.550 -0.200 RESID 206 (P): CA 62.600 62.600 63.681 -1.081 RESID 206 (P): CB 31.400 31.400 30.288 1.112 RESID 207 (A): N 125.400 125.400 124.385 1.015 RESID 207 (A): HA 4.308 4.308 4.413 -0.105 RESID 207 (A): CA 51.700 51.700 52.928 -1.228 RESID 207 (A): CB 18.200 18.200 20.203 -2.002 RESID 207 (A): H 8.400 8.400 8.475 -0.075 RESID 208 (L): N 121.680 121.680 119.246 2.434 RESID 208 (L): HA 4.480 4.480 4.357 0.123 RESID 208 (L): CA 55.100 55.100 57.550 -2.450 RESID 208 (L): CB 41.200 41.200 41.992 -0.792 RESID 208 (L): H 8.180 8.180 7.524 0.656 RESID 209 (E): N 121.147 121.147 120.010 1.137 RESID 209 (E): HA 4.180 4.180 3.911 0.269 RESID 209 (E): CA 56.477 56.477 60.188 -3.711 RESID 209 (E): CB 29.250 29.250 29.124 0.126 RESID 209 (E): H 8.380 8.380 8.386 -0.006 RESID 210 (D): N 121.147 121.147 118.577 2.570 RESID 210 (D): HA 4.260 4.260 4.505 -0.245 RESID 210 (D): CA 55.000 55.000 57.425 -2.425 RESID 210 (D): CB 37.200 37.200 41.031 -3.831 RESID 210 (D): H 8.280 8.280 8.056 0.224 RESID 211 (L): N 122.210 122.210 116.811 5.399 RESID 211 (L): HA 4.220 4.220 4.656 -0.436 RESID 211 (L): CA 57.400 57.400 56.410 0.990 RESID 211 (L): CB 39.430 39.430 41.202 -1.772 RESID 211 (L): H 8.640 8.640 7.415 1.225 RESID 212 (R): N 119.550 119.550 119.044 0.506 RESID 212 (R): HA 4.220 4.220 3.896 0.324 RESID 212 (R): CA 57.400 57.400 59.221 -1.821 RESID 212 (R): CB 29.600 29.600 30.085 -0.485 RESID 212 (R): H 7.910 7.910 8.425 -0.515 RESID 213 (H): CA 56.200 56.200 58.994 -2.794 RESID 213 (H): CB 31.900 31.900 30.357 1.543 RESID 214 (S): N 116.366 116.366 116.028 0.338 RESID 214 (S): HA 4.265 4.265 4.514 -0.249 RESID 214 (S): CA 61.100 61.100 58.034 3.066 RESID 214 (S): CB 63.100 63.100 61.936 1.164 RESID 214 (S): H 8.140 8.140 7.812 0.328 RESID 215 (L): N 130.565 130.565 123.580 6.985 RESID 215 (L): HA 4.730 4.730 4.470 0.260 RESID 215 (L): CA 54.900 54.900 54.605 0.295 RESID 215 (L): CB 42.000 42.000 43.878 -1.878 RESID 215 (L): H 7.890 7.890 7.638 0.252 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.678 -1.207 ----- RESID 4 (Q): -1.424 -0.243 ----- -1.080 -1.250 -0.585 RESID 5 (S): 5.967 0.712 ----- 0.680 -0.487 0.361 RESID 6 (Q): 2.898 ----- ----- -2.439 -0.081 0.051 RESID 7 (W): 0.345 -0.089 ----- -0.047 -0.603 -0.282 RESID 8 (D): 1.020 0.005 ----- -0.590 -1.406 0.853 RESID 9 (K): -0.142 -0.004 ----- -1.019 -1.047 0.607 RESID 10 (V): 2.324 -0.414 ----- -0.829 0.006 -0.940 RESID 11 (K): 2.980 -0.020 ----- -0.015 -0.779 1.035 RESID 12 (D): -1.039 -0.420 ----- -0.204 -1.354 -0.153 RESID 13 (F): -2.139 0.463 ----- -1.609 0.834 -0.033 RESID 14 (A): -0.323 0.242 ----- -0.209 -0.791 1.265 RESID 15 (N): 4.441 0.170 ----- 0.892 0.110 1.344 RESID 16 (V): -5.230 0.052 ----- -2.905 0.345 0.226 RESID 17 (Y): -4.765 0.344 ----- -1.481 1.974 -0.113 RESID 18 (V): -6.921 0.787 ----- -3.056 -0.247 0.823 RESID 19 (D): 3.311 0.189 ----- -1.104 -2.042 0.678 RESID 20 (A): -4.070 -0.089 ----- -1.167 -0.367 -0.915 RESID 21 (V): 0.774 0.247 ----- 0.542 -1.065 -0.298 RESID 22 (K): 3.762 0.273 ----- 0.291 -0.519 -0.011 RESID 23 (D): 1.229 0.118 ----- -0.973 -2.172 1.010 RESID 24 (S): 3.345 0.192 ----- 1.095 0.172 0.093 RESID 25 (G): -2.371 ----- ----- -2.270 ----- -0.077 RESID 26 (R): 2.603 0.166 ----- -4.648 -1.629 0.448 RESID 27 (D): 2.792 -0.346 ----- 1.250 -1.185 0.148 RESID 28 (Y): 0.133 0.183 ----- -2.576 -0.404 -0.165 RESID 29 (V): 4.329 0.434 ----- 1.698 -0.654 -0.116 RESID 30 (S): 1.214 -0.066 ----- -1.190 -0.876 1.230 RESID 31 (Q): -0.471 0.075 ----- -0.060 -0.484 0.263 RESID 32 (F): -2.266 0.090 ----- -0.604 -1.829 -0.357 RESID 33 (E): 3.770 1.318 ----- 0.529 0.301 0.372 RESID 34 (S): -3.868 0.071 ----- -2.319 0.411 0.268 RESID 35 (S): 1.315 0.336 ----- -3.209 1.830 -0.515 RESID 36 (S): -2.727 0.281 ----- -3.333 0.586 0.607 RESID 37 (L): 0.374 0.121 ----- -0.574 -0.609 0.909 RESID 38 (G): 2.744 ----- ----- -0.278 ----- -0.644 RESID 39 (Q): -1.804 0.081 ----- -1.461 0.457 0.341 RESID 40 (Q): -0.511 -0.067 ----- -0.999 0.366 -0.054 RESID 41 (L): -5.017 0.257 ----- -2.729 -0.239 0.176 RESID 42 (N): -1.679 0.054 ----- -2.804 -1.661 0.011 RESID 43 (L): -1.982 0.361 ----- -2.143 -0.141 1.492 RESID 44 (N): 1.517 0.016 ----- -3.630 -2.229 0.922 RESID 45 (L): 1.145 -0.106 ----- -2.285 -0.368 1.364 RESID 46 (L): -2.101 -0.125 ----- -3.031 -2.548 1.239 RESID 47 (E): 3.958 0.031 ----- -1.198 -0.853 -0.500 RESID 48 (N): -0.757 -0.233 ----- -2.027 0.094 0.000 RESID 49 (W): 0.261 -0.118 ----- -3.133 -1.413 0.127 RESID 50 (D): 8.652 -0.122 ----- -1.810 -3.210 0.331 RESID 51 (T): 1.156 -0.217 ----- -0.558 -1.175 -0.694 RESID 52 (L): 8.376 -0.393 ----- -0.487 -2.632 0.243 RESID 53 (G): 2.487 ----- ----- -0.166 ----- 0.220 RESID 54 (S): 0.171 0.052 ----- -1.096 0.515 0.200 RESID 55 (T): 1.015 -0.247 ----- -0.662 0.133 0.507 RESID 56 (V): 8.958 -0.767 ----- 5.691 -1.933 0.217 RESID 57 (S): -0.733 -0.187 ----- 0.168 -1.018 -0.142 RESID 58 (Q): 13.541 -0.148 ----- -0.890 -0.210 -0.242 RESID 59 (L): 2.161 0.272 ----- -3.911 0.087 -0.343 RESID 60 (Q): 1.594 0.117 ----- -3.502 -0.259 -0.434 RESID 61 (E): 2.613 0.200 ----- -2.545 -0.747 -0.127 RESID 62 (R): 0.733 -0.049 ----- -0.663 -1.193 -0.493 RESID 63 (L): -1.894 0.016 ----- -1.169 -0.285 0.394 RESID 64 (G): -3.417 ----- ----- -3.890 ----- -1.352 RESID 65 (P): ----- ----- ----- -2.004 -0.155 ----- RESID 66 (L): 3.980 0.330 ----- -5.708 2.166 0.530 RESID 67 (T): -0.947 0.385 ----- -7.028 2.527 -0.278 RESID 68 (R): 0.646 0.195 ----- -0.584 -1.203 1.344 RESID 69 (D): -3.794 -0.140 ----- -2.101 -1.167 0.312 RESID 70 (F): 0.750 0.265 ----- 1.141 0.468 0.148 RESID 71 (W): -2.142 0.796 ----- -3.451 -0.666 -0.085 RESID 72 (D): 3.760 0.911 ----- -1.163 -0.360 0.625 RESID 73 (N): -1.274 -0.136 ----- -1.950 1.182 -0.069 RESID 74 (L): 3.504 0.014 ----- -3.057 -0.833 -0.024 RESID 75 (E): 0.761 0.270 ----- -1.254 -0.640 0.357 RESID 76 (K): -0.755 0.011 ----- -0.457 0.013 0.353 RESID 77 (E): -3.245 0.373 ----- -5.347 -1.032 0.533 RESID 78 (T): 7.911 0.541 ----- 1.356 1.046 -0.803 RESID 79 (D): -1.795 0.139 ----- 0.112 -1.541 1.155 RESID 80 (W): 1.883 -0.041 ----- -1.143 -3.290 -0.195 RESID 81 (V): 1.629 0.447 ----- -5.013 -1.817 -0.747 RESID 82 (R): -0.680 0.491 ----- -0.924 -0.354 -1.334 RESID 83 (Q): -0.393 0.248 ----- -2.858 0.316 0.324 RESID 84 (E): 0.208 0.164 ----- -0.597 -0.422 -0.386 RESID 85 (M): -2.832 0.326 ----- -4.278 0.826 0.826 RESID 86 (N): 2.548 0.032 ----- 0.552 -0.759 0.828 RESID 87 (K): -0.585 0.176 ----- -0.129 -1.117 -0.285 RESID 88 (D): 2.110 0.095 ----- -0.357 -1.143 -0.591 RESID 89 (L): 2.436 0.552 ----- -1.661 -1.188 1.476 RESID 90 (E): 2.011 -0.080 ----- 0.499 -1.131 0.480 RESID 91 (E): -1.014 -0.014 ----- -0.690 -1.277 -0.407 RESID 92 (V): 6.127 -0.088 ----- -0.596 -2.863 0.121 RESID 93 (K): 2.963 -0.382 ----- 1.123 -0.714 1.303 RESID 94 (Q): 0.034 -0.199 ----- 0.102 -0.923 -0.326 RESID 95 (K): 0.264 -0.128 ----- -1.073 -1.496 -0.023 RESID 96 (V): -6.293 0.421 ----- -3.743 0.089 0.015 RESID 97 (Q): 1.913 0.039 ----- 0.314 -2.436 -0.949 RESID 98 (P): ----- ----- ----- 1.739 -2.186 ----- RESID 99 (Y): 1.147 0.310 ----- 0.091 0.433 -1.026 RESID 100 (L): -1.354 -0.659 ----- 1.841 -1.896 -0.739 RESID 101 (D): 0.817 -0.817 ----- 3.769 -0.727 0.313 RESID 102 (E): -0.295 0.170 ----- 0.405 2.420 -0.366 RESID 103 (F): 3.457 0.299 ----- -2.943 0.856 0.923 RESID 104 (Q): 5.264 0.250 ----- -2.956 0.467 -0.452 RESID 105 (K): -1.207 0.018 ----- -1.099 0.049 -0.289 RESID 106 (K): -3.282 -0.003 ----- -1.429 0.170 -0.213 RESID 107 (W): -0.098 -0.041 ----- -5.014 -1.041 0.703 RESID 108 (K): 0.619 0.563 ----- 0.005 -1.906 -0.569 RESID 109 (E): -0.122 -0.050 ----- -1.287 -0.648 0.234 RESID 110 (D): 1.925 -0.103 ----- 0.141 -0.603 -0.112 RESID 111 (V): 6.473 ----- ----- 0.139 -0.033 1.951 RESID 112 (E): -0.391 0.210 ----- -0.963 -1.610 0.121 RESID 113 (L): 2.299 0.702 ----- -3.800 0.437 0.451 RESID 114 (Y): 1.551 0.483 ----- -3.888 -0.295 0.327 RESID 115 (R): 0.488 0.900 ----- -4.037 0.873 -0.129 RESID 116 (Q): -0.436 0.361 ----- -0.929 -0.310 0.596 RESID 117 (K): -1.066 0.277 ----- -1.785 0.562 0.308 RESID 118 (A): 2.879 0.169 ----- -1.494 -0.951 -0.074 RESID 119 (S): 1.327 -0.674 ----- 1.479 -0.754 0.267 RESID 120 (P): ----- ----- ----- -0.060 -0.183 ----- RESID 121 (Q): -6.119 0.340 ----- -3.262 0.568 0.075 RESID 122 (G): 2.952 ----- ----- -1.708 ----- -0.496 RESID 123 (A): -0.878 0.184 ----- -2.403 -0.176 0.113 RESID 124 (E): 2.198 0.123 ----- -1.725 -0.391 0.821 RESID 125 (L): -1.045 0.140 ----- -2.465 -0.373 -0.368 RESID 126 (Q): 4.370 0.061 ----- -2.027 0.057 -0.027 RESID 127 (E): -0.513 0.385 ----- -1.709 -1.473 0.240 RESID 128 (S): 2.593 -0.360 ----- -3.414 0.462 0.059 RESID 129 (A): 6.951 ----- ----- -0.758 -0.199 0.071 RESID 130 (R): 2.348 -0.279 ----- -0.475 0.215 0.673 RESID 131 (Q): -0.592 -0.119 ----- -0.124 -0.285 0.249 RESID 132 (K): 0.010 0.078 ----- -2.618 -1.308 -0.974 RESID 133 (L): 9.092 0.020 ----- -0.698 -0.859 0.768 RESID 134 (Q): -0.373 -0.148 ----- 0.525 2.610 -0.321 RESID 135 (E): 2.801 -0.312 ----- 0.828 -1.359 -0.624 RESID 136 (L): 0.957 0.067 ----- -1.154 -0.533 -0.261 RESID 137 (Q): 8.077 -0.133 ----- -0.083 -1.593 -0.526 RESID 138 (G): 3.675 ----- ----- -1.124 ----- 0.222 RESID 139 (R): -3.505 -0.251 ----- 0.084 -2.522 0.261 RESID 140 (L): 4.094 0.223 ----- 1.496 0.912 -0.486 RESID 141 (S): 6.459 0.177 ----- -1.644 0.521 0.341 RESID 142 (P): ----- ----- ----- -0.314 -0.155 ----- RESID 143 (V): -1.194 0.208 ----- -0.808 1.157 -0.177 RESID 144 (A): 3.672 0.412 ----- -0.775 -0.015 0.366 RESID 145 (E): 0.938 -0.109 ----- -0.010 -0.593 0.557 RESID 146 (E): -0.173 -0.076 ----- -0.042 -0.773 -0.128 RESID 147 (F): -3.879 0.365 ----- -3.473 1.014 -0.220 RESID 148 (R): 0.985 0.156 ----- -1.917 0.374 -0.181 RESID 149 (D): 0.088 -0.189 ----- -2.557 0.034 -0.081 RESID 150 (R): 6.435 -0.021 ----- -1.254 0.539 -0.155 RESID 152 (R): ----- ----- ----- -3.801 -0.353 ----- RESID 153 (T): 0.698 0.337 ----- -5.712 1.030 0.180 RESID 154 (H): 7.002 0.426 ----- -2.133 0.889 -0.265 RESID 155 (V): 2.091 0.708 ----- -3.716 0.875 0.535 RESID 156 (D): 0.445 0.121 ----- -0.289 -0.799 -0.321 RESID 157 (S): -0.698 0.083 ----- -0.444 -0.818 0.982 RESID 158 (L): 0.956 0.450 ----- -1.339 -0.941 -0.410 RESID 159 (R): 3.075 0.412 ----- -2.083 -0.946 0.731 RESID 160 (T): 0.565 -0.221 ----- -0.578 0.577 0.699 RESID 161 (Q): 4.619 -0.257 ----- -0.605 -2.794 0.222 RESID 162 (L): -5.482 -0.140 ----- 0.391 0.574 0.146 RESID 163 (A): -1.247 0.194 ----- -0.440 -1.036 -0.883 RESID 164 (P): ----- ----- ----- -2.622 0.041 ----- RESID 165 (H): 2.674 0.174 ----- -4.325 -1.216 0.132 RESID 166 (S): 1.620 0.358 ----- -0.769 0.237 -0.349 RESID 167 (E): 1.010 -0.149 ----- 3.400 1.625 0.012 RESID 168 (Q): 1.989 0.117 ----- -2.424 -0.490 0.041 RESID 170 (R): ----- ----- ----- -1.072 -1.317 ----- RESID 171 (E): -0.752 -0.081 ----- -2.073 -0.438 0.072 RESID 172 (S): -0.511 0.046 ----- -4.344 0.260 -0.221 RESID 173 (L): 2.607 0.236 ----- -2.988 0.056 0.424 RESID 174 (A): 5.224 0.456 ----- 0.538 -0.814 0.716 RESID 175 (Q): -0.727 0.049 ----- 0.263 -1.267 0.580 RESID 176 (R): -1.480 0.221 ----- -2.736 -0.898 -0.082 RESID 177 (L): -0.626 0.275 ----- -1.046 -0.718 0.800 RESID 178 (A): 0.774 -0.079 ----- 0.083 -1.358 0.972 RESID 179 (E): -1.589 0.128 ----- -2.598 -0.624 -0.136 RESID 180 (L): 0.824 0.140 ----- -1.999 -0.638 0.294 RESID 181 (K): -1.316 0.507 ----- 3.531 -0.895 -0.312 RESID 182 (S): 1.203 0.057 ----- -1.671 -0.583 0.011 RESID 183 (N): 4.507 -0.331 ----- 2.401 -0.550 0.514 RESID 184 (P): ----- ----- ----- -1.331 -0.936 ----- RESID 185 (T): 3.139 -0.139 ----- -0.030 -1.516 0.451 RESID 186 (L): 1.687 -0.387 ----- 0.553 -3.999 0.207 RESID 187 (N): -5.108 -0.336 ----- 0.316 -1.620 -0.287 RESID 188 (E): -0.951 -0.039 ----- 2.869 1.791 -1.033 RESID 189 (Y): 6.629 -0.269 ----- -0.352 1.921 0.645 RESID 190 (H): 5.434 0.543 ----- -1.573 -0.558 -0.259 RESID 191 (S): 3.568 -0.066 ----- -0.508 0.403 0.350 RESID 192 (S): 4.808 0.353 ----- 1.423 -0.692 -0.119 RESID 193 (A): 4.875 0.459 ----- -1.109 -0.036 0.268 RESID 194 (K): 8.174 -0.160 ----- 1.112 -1.143 0.334 RESID 195 (S): -1.377 0.356 ----- -0.492 1.097 -0.779 RESID 196 (H): 2.424 0.082 ----- -3.513 -1.452 -0.428 RESID 197 (L): -1.166 0.203 ----- -3.667 -1.613 -0.312 RESID 198 (K): -1.767 0.198 ----- -1.423 0.379 0.125 RESID 199 (S): -0.656 0.281 ----- 1.056 0.720 -0.219 RESID 200 (L): 1.568 0.103 ----- -2.171 -0.649 0.136 RESID 201 (G): 3.973 ----- ----- -2.235 ----- 0.236 RESID 202 (E): 6.491 0.067 ----- -1.703 2.763 0.077 RESID 203 (K): ----- ----- ----- 0.541 -0.256 ----- RESID 204 (A): 3.475 -0.186 ----- 1.214 -2.964 1.008 RESID 205 (R): 1.581 -0.332 ----- 2.927 -1.051 -0.200 RESID 206 (P): ----- ----- ----- -1.081 1.112 ----- RESID 207 (A): 1.015 -0.105 ----- -1.228 -2.002 -0.075 RESID 208 (L): 2.434 0.123 ----- -2.450 -0.792 0.656 RESID 209 (E): 1.137 0.269 ----- -3.711 0.126 -0.006 RESID 210 (D): 2.570 -0.245 ----- -2.425 -3.831 0.224 RESID 211 (L): 5.399 -0.436 ----- 0.990 -1.772 1.225 RESID 212 (R): 0.506 0.324 ----- -1.821 -0.485 -0.515 RESID 213 (H): ----- ----- ----- -2.794 1.543 ----- RESID 214 (S): 0.338 -0.249 ----- 3.066 1.164 0.328 RESID 215 (L): 6.985 0.260 ----- 0.295 -1.878 0.252 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 200 Average Difference: -1.188 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 204 Average Difference: -0.087 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.185 ppm Count: 212 Average Difference: 1.146 +/- 1.864 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 205 Average Difference: 0.485 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 200 Average Difference: -0.122 +/- 0.567 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 121.185 0.493 RESID 2 (E): HA 4.488 4.488 4.862 -0.374 RESID 2 (E): CA 56.418 56.418 55.161 1.257 RESID 2 (E): CB 29.014 29.014 31.879 -2.865 RESID 2 (E): H 8.276 8.276 8.584 -0.308 RESID 3 (P): CA 62.923 62.923 63.935 -1.012 RESID 3 (P): CB 31.547 31.547 32.322 -0.775 RESID 4 (Q): N 121.147 121.147 118.843 2.304 RESID 4 (Q): HA 4.349 4.349 4.166 0.183 RESID 4 (Q): CA 55.450 55.450 57.081 -1.631 RESID 4 (Q): CB 28.854 28.854 28.159 0.695 RESID 4 (Q): H 8.500 8.500 8.411 0.089 RESID 5 (S): N 117.429 117.429 111.566 5.863 RESID 5 (S): HA 4.329 4.329 3.590 0.739 RESID 5 (S): CA 58.100 58.100 57.225 0.875 RESID 5 (S): CB 63.485 63.485 64.106 -0.621 RESID 5 (S): H 8.370 8.370 8.264 0.106 RESID 6 (Q): N 123.803 123.803 122.337 1.466 RESID 6 (Q): CA 56.330 56.330 58.620 -2.291 RESID 6 (Q): CB 28.800 28.800 28.476 0.324 RESID 6 (Q): H 8.620 8.620 8.653 -0.033 RESID 7 (W): N 119.022 119.022 117.976 1.046 RESID 7 (W): HA 4.394 4.394 4.474 -0.080 RESID 7 (W): CA 59.800 59.800 59.593 0.207 RESID 7 (W): CB 27.800 27.800 28.301 -0.501 RESID 7 (W): H 7.970 7.970 8.514 -0.544 RESID 8 (D): N 121.678 121.678 120.494 1.184 RESID 8 (D): HA 4.409 4.409 4.291 0.118 RESID 8 (D): CA 56.912 56.912 57.231 -0.319 RESID 8 (D): CB 38.400 38.400 39.955 -1.555 RESID 8 (D): H 8.440 8.440 6.974 1.466 RESID 9 (K): N 120.616 120.616 120.656 -0.040 RESID 9 (K): HA 4.090 4.090 4.113 -0.023 RESID 9 (K): CA 58.277 58.277 58.704 -0.427 RESID 9 (K): CB 31.550 31.550 32.075 -0.525 RESID 9 (K): H 7.830 7.830 7.284 0.546 RESID 10 (V): N 118.491 118.491 115.424 3.067 RESID 10 (V): HA 3.830 3.830 4.244 -0.414 RESID 10 (V): CA 65.630 65.630 66.872 -1.242 RESID 10 (V): CB 31.300 31.300 31.328 -0.028 RESID 10 (V): H 7.160 7.160 8.080 -0.920 RESID 11 (K): N 122.210 122.210 118.868 3.342 RESID 11 (K): HA 3.880 3.880 3.951 -0.071 RESID 11 (K): CA 59.460 59.460 59.391 0.069 RESID 11 (K): CB 31.200 31.200 32.114 -0.914 RESID 11 (K): H 8.660 8.660 7.879 0.781 RESID 12 (D): N 119.553 119.553 120.652 -1.099 RESID 12 (D): HA 4.140 4.140 4.546 -0.406 RESID 12 (D): CA 57.381 57.381 57.788 -0.407 RESID 12 (D): CB 39.800 39.800 41.214 -1.414 RESID 12 (D): H 7.790 7.790 7.732 0.058 RESID 13 (F): N 116.500 116.500 118.546 -2.046 RESID 13 (F): HA 4.690 4.690 4.184 0.506 RESID 13 (F): CA 58.662 58.662 60.444 -1.782 RESID 13 (F): CB 38.700 38.700 37.838 0.862 RESID 13 (F): H 7.680 7.680 7.845 -0.165 RESID 14 (A): N 122.209 122.209 122.507 -0.298 RESID 14 (A): HA 4.008 4.008 3.746 0.262 RESID 14 (A): CA 54.550 54.550 54.683 -0.133 RESID 14 (A): CB 17.250 17.250 18.012 -0.762 RESID 14 (A): H 8.760 8.760 7.322 1.438 RESID 15 (N): N 119.553 119.553 115.023 4.530 RESID 15 (N): HA 4.520 4.520 4.324 0.196 RESID 15 (N): CA 56.084 56.084 55.163 0.921 RESID 15 (N): CB 38.544 38.544 38.432 0.112 RESID 15 (N): H 8.930 8.930 7.573 1.357 RESID 16 (V): N 116.897 116.897 121.947 -5.050 RESID 16 (V): HA 3.590 3.590 3.600 -0.010 RESID 16 (V): CA 64.600 64.600 67.746 -3.146 RESID 16 (V): CB 31.800 31.800 31.644 0.156 RESID 16 (V): H 7.870 7.870 7.488 0.382 RESID 17 (Y): N 112.116 112.116 116.837 -4.721 RESID 17 (Y): HA 4.751 4.751 4.366 0.385 RESID 17 (Y): CA 59.040 59.040 60.369 -1.329 RESID 17 (Y): CB 39.060 39.060 37.067 1.993 RESID 17 (Y): H 8.000 8.000 8.119 -0.119 RESID 18 (V): N 114.241 114.241 120.644 -6.403 RESID 18 (V): HA 4.220 4.220 3.399 0.821 RESID 18 (V): CA 63.520 63.520 66.371 -2.851 RESID 18 (V): CB 31.128 31.128 31.321 -0.193 RESID 18 (V): H 7.600 7.600 6.762 0.838 RESID 19 (D): N 123.272 123.272 119.704 3.568 RESID 19 (D): HA 4.523 4.523 4.107 0.416 RESID 19 (D): CA 56.445 56.445 57.286 -0.841 RESID 19 (D): CB 38.700 38.700 40.685 -1.985 RESID 19 (D): H 8.890 8.890 8.008 0.882 RESID 20 (A): N 118.491 118.491 122.680 -4.189 RESID 20 (A): HA 4.230 4.230 4.090 0.141 RESID 20 (A): CA 54.100 54.100 55.341 -1.241 RESID 20 (A): CB 18.760 18.760 18.823 -0.063 RESID 20 (A): H 6.630 6.630 7.441 -0.810 RESID 21 (V): N 116.897 116.897 116.601 0.296 RESID 21 (V): HA 3.664 3.664 3.663 0.001 RESID 21 (V): CA 66.200 66.200 65.669 0.530 RESID 21 (V): CB 30.460 30.460 31.514 -1.054 RESID 21 (V): H 7.410 7.410 7.606 -0.196 RESID 22 (K): N 121.147 121.147 120.204 0.943 RESID 22 (K): HA 4.222 4.222 4.020 0.202 RESID 22 (K): CA 59.300 59.300 59.217 0.083 RESID 22 (K): CB 31.100 31.100 31.991 -0.891 RESID 22 (K): H 8.180 8.180 8.218 -0.038 RESID 23 (D): N 121.278 121.278 119.029 2.249 RESID 23 (D): HA 4.566 4.566 4.416 0.150 RESID 23 (D): CA 56.300 56.300 57.208 -0.908 RESID 23 (D): CB 38.800 38.800 40.734 -1.934 RESID 23 (D): H 8.860 8.860 7.947 0.913 RESID 24 (S): N 118.491 118.491 115.145 3.346 RESID 24 (S): HA 4.132 4.132 4.254 -0.122 RESID 24 (S): CA 61.600 61.600 61.071 0.529 RESID 24 (S): CB 62.442 62.442 62.311 0.131 RESID 24 (S): H 7.950 7.950 8.203 -0.253 RESID 25 (G): N 108.377 108.377 110.880 -2.503 RESID 25 (G): CA 44.400 44.400 46.722 -2.322 RESID 25 (G): H 7.560 7.560 7.734 -0.174 RESID 26 (R): N 124.240 124.240 121.541 2.699 RESID 26 (R): HA 4.303 4.303 4.152 0.151 RESID 26 (R): CA 54.000 54.000 58.478 -4.478 RESID 26 (R): CB 28.240 28.240 29.822 -1.582 RESID 26 (R): H 8.200 8.200 7.749 0.451 RESID 27 (D): N 121.678 121.678 119.187 2.491 RESID 27 (D): HA 4.211 4.211 4.505 -0.294 RESID 27 (D): CA 58.380 58.380 57.468 0.912 RESID 27 (D): CB 40.400 40.400 41.658 -1.258 RESID 27 (D): H 7.880 7.880 7.668 0.212 RESID 28 (Y): N 121.440 121.440 122.113 -0.673 RESID 28 (Y): HA 4.480 4.480 4.788 -0.308 RESID 28 (Y): CA 57.800 57.800 60.176 -2.376 RESID 28 (Y): CB 38.322 38.322 38.783 -0.461 RESID 28 (Y): H 8.020 8.020 8.370 -0.350 RESID 29 (V): N 123.272 123.272 118.381 4.891 RESID 29 (V): HA 4.040 4.040 3.510 0.530 RESID 29 (V): CA 66.400 66.400 64.677 1.723 RESID 29 (V): CB 30.500 30.500 30.878 -0.379 RESID 29 (V): H 8.280 8.280 8.057 0.223 RESID 30 (S): N 117.429 117.429 116.132 1.297 RESID 30 (S): HA 4.000 4.000 4.118 -0.118 RESID 30 (S): CA 61.070 61.070 61.575 -0.505 RESID 30 (S): CB 62.000 62.000 63.041 -1.040 RESID 30 (S): H 8.930 8.930 7.602 1.328 RESID 31 (Q): N 121.147 121.147 121.319 -0.172 RESID 31 (Q): HA 4.136 4.136 4.039 0.097 RESID 31 (Q): CA 58.210 58.210 58.712 -0.502 RESID 31 (Q): CB 27.600 27.600 28.542 -0.942 RESID 31 (Q): H 7.740 7.740 7.538 0.202 RESID 32 (F): N 117.429 117.429 119.753 -2.324 RESID 32 (F): HA 4.020 4.020 3.998 0.022 RESID 32 (F): CA 60.600 60.600 61.451 -0.851 RESID 32 (F): CB 36.896 36.896 38.748 -1.852 RESID 32 (F): H 7.200 7.200 7.596 -0.396 RESID 33 (E): N 122.210 122.210 118.394 3.816 RESID 33 (E): HA 4.769 4.769 3.555 1.214 RESID 33 (E): CA 59.220 59.220 58.800 0.420 RESID 33 (E): CB 29.240 29.240 29.061 0.179 RESID 33 (E): H 8.160 8.160 7.758 0.402 RESID 34 (S): N 109.991 109.991 113.634 -3.643 RESID 34 (S): HA 4.309 4.309 4.263 0.045 RESID 34 (S): CA 58.240 58.240 60.820 -2.580 RESID 34 (S): CB 63.260 63.260 62.957 0.303 RESID 34 (S): H 7.890 7.890 7.719 0.171 RESID 35 (S): N 120.085 120.085 118.483 1.602 RESID 35 (S): HA 4.354 4.354 4.092 0.262 RESID 35 (S): CA 58.100 58.100 61.835 -3.735 RESID 35 (S): CB 64.398 64.398 62.751 1.647 RESID 35 (S): H 7.420 7.420 7.965 -0.545 RESID 36 (S): N 116.130 116.130 118.753 -2.623 RESID 36 (S): HA 4.350 4.350 4.118 0.232 RESID 36 (S): CA 58.600 58.600 61.908 -3.308 RESID 36 (S): CB 63.370 63.370 62.823 0.547 RESID 36 (S): H 8.100 8.100 7.567 0.533 RESID 37 (L): N 121.678 121.678 121.541 0.137 RESID 37 (L): HA 4.222 4.222 4.093 0.129 RESID 37 (L): CA 56.400 56.400 57.074 -0.674 RESID 37 (L): CB 41.200 41.200 41.824 -0.624 RESID 37 (L): H 8.290 8.290 7.419 0.871 RESID 38 (G): N 108.400 108.400 104.642 3.758 RESID 38 (G): CA 46.220 46.220 46.511 -0.291 RESID 38 (G): H 7.280 7.280 8.070 -0.790 RESID 39 (Q): N 120.920 120.920 122.579 -1.659 RESID 39 (Q): HA 4.092 4.092 4.082 0.010 RESID 39 (Q): CA 57.423 57.423 58.862 -1.439 RESID 39 (Q): CB 28.847 28.847 28.504 0.343 RESID 39 (Q): H 8.360 8.360 7.855 0.505 RESID 40 (Q): N 118.648 118.648 118.855 -0.207 RESID 40 (Q): HA 4.040 4.040 4.085 -0.045 RESID 40 (Q): CA 57.471 57.471 58.330 -0.859 RESID 40 (Q): CB 28.777 28.777 28.358 0.419 RESID 40 (Q): H 7.630 7.630 7.719 -0.089 RESID 41 (L): N 116.800 116.800 122.039 -5.239 RESID 41 (L): HA 4.222 4.222 3.999 0.223 RESID 41 (L): CA 55.400 55.400 58.176 -2.776 RESID 41 (L): CB 41.754 41.754 42.120 -0.365 RESID 41 (L): H 8.010 8.010 7.827 0.183 RESID 42 (N): N 115.840 115.840 117.385 -1.545 RESID 42 (N): HA 4.485 4.485 4.390 0.095 RESID 42 (N): CA 53.500 53.500 56.286 -2.786 RESID 42 (N): CB 37.000 37.000 38.674 -1.674 RESID 42 (N): H 7.840 7.840 7.889 -0.049 RESID 43 (L): N 118.490 118.490 120.697 -2.207 RESID 43 (L): HA 4.480 4.480 4.075 0.405 RESID 43 (L): CA 55.502 55.502 57.338 -1.836 RESID 43 (L): CB 41.200 41.200 41.060 0.140 RESID 43 (L): H 9.670 9.670 7.904 1.766 RESID 44 (N): N 119.553 119.553 117.737 1.816 RESID 44 (N): HA 4.520 4.520 4.427 0.093 RESID 44 (N): CA 52.770 52.770 56.765 -3.995 RESID 44 (N): CB 36.200 36.200 38.404 -2.204 RESID 44 (N): H 8.950 8.950 7.995 0.955 RESID 45 (L): N 119.553 119.553 117.710 1.843 RESID 45 (L): HA 4.048 4.048 4.194 -0.146 RESID 45 (L): CA 55.569 55.569 57.676 -2.107 RESID 45 (L): CB 41.250 41.250 41.505 -0.255 RESID 45 (L): H 8.970 8.970 7.421 1.549 RESID 46 (L): N 116.900 116.900 119.032 -2.132 RESID 46 (L): HA 4.351 4.351 4.164 0.187 RESID 46 (L): CA 54.684 54.684 57.779 -3.095 RESID 46 (L): CB 39.800 39.800 42.197 -2.397 RESID 46 (L): H 8.450 8.450 7.171 1.279 RESID 47 (E): N 122.741 122.741 118.358 4.383 RESID 47 (E): HA 4.018 4.018 4.000 0.018 RESID 47 (E): CA 58.280 58.280 59.533 -1.253 RESID 47 (E): CB 28.800 28.800 29.322 -0.522 RESID 47 (E): H 7.490 7.490 8.187 -0.697 RESID 48 (N): N 117.200 117.200 118.766 -1.566 RESID 48 (N): HA 4.300 4.300 4.586 -0.286 RESID 48 (N): CA 53.550 53.550 55.667 -2.117 RESID 48 (N): CB 38.490 38.490 38.520 -0.030 RESID 48 (N): H 8.450 8.450 8.511 -0.061 RESID 49 (W): N 119.320 119.320 119.766 -0.446 RESID 49 (W): HA 4.300 4.300 4.475 -0.175 RESID 49 (W): CA 56.200 56.200 59.893 -3.693 RESID 49 (W): CB 27.800 27.800 29.503 -1.703 RESID 49 (W): H 8.050 8.050 7.507 0.543 RESID 50 (D): N 124.860 124.860 116.881 7.979 RESID 50 (D): HA 4.690 4.690 4.834 -0.144 RESID 50 (D): CA 54.180 54.180 55.602 -1.422 RESID 50 (D): CB 40.318 40.318 43.506 -3.188 RESID 50 (D): H 8.470 8.470 7.834 0.636 RESID 51 (T): N 114.240 114.240 113.225 1.015 RESID 51 (T): HA 4.250 4.250 4.502 -0.252 RESID 51 (T): CA 61.800 61.800 61.484 0.315 RESID 51 (T): CB 69.000 69.000 70.070 -1.070 RESID 51 (T): H 7.920 7.920 8.324 -0.404 RESID 52 (L): N 124.335 124.335 126.713 -2.378 RESID 52 (L): HA 4.261 4.261 4.152 0.109 RESID 52 (L): CA 54.800 54.800 56.046 -1.246 RESID 52 (L): CB 41.200 41.200 42.035 -0.835 RESID 52 (L): H 8.000 8.000 8.823 -0.823 RESID 53 (G): N 109.991 109.991 111.315 -1.324 RESID 53 (G): CA 44.700 44.700 45.022 -0.322 RESID 53 (G): H 8.450 8.450 8.523 -0.073 RESID 54 (S): N 113.710 113.710 114.466 -0.756 RESID 54 (S): HA 4.480 4.480 4.112 0.368 RESID 54 (S): CA 57.300 57.300 59.297 -1.997 RESID 54 (S): CB 63.100 63.100 63.622 -0.522 RESID 54 (S): H 8.060 8.060 8.025 0.035 RESID 55 (T): N 116.897 116.897 113.142 3.755 RESID 55 (T): HA 4.044 4.044 4.310 -0.266 RESID 55 (T): CA 61.700 61.700 62.740 -1.040 RESID 55 (T): CB 69.800 69.800 69.960 -0.161 RESID 55 (T): H 8.210 8.210 8.356 -0.146 RESID 56 (V): N 123.300 123.300 117.998 5.302 RESID 56 (V): HA 3.793 3.793 3.790 0.003 RESID 56 (V): CA 66.384 66.384 63.530 2.854 RESID 56 (V): CB 30.268 30.268 29.915 0.353 RESID 56 (V): H 8.280 8.280 7.890 0.390 RESID 57 (S): N 117.429 117.429 113.601 3.828 RESID 57 (S): HA 4.136 4.136 4.382 -0.246 RESID 57 (S): CA 61.100 61.100 59.300 1.800 RESID 57 (S): CB 62.800 62.800 63.685 -0.885 RESID 57 (S): H 7.850 7.850 8.286 -0.436 RESID 58 (Q): N 128.580 128.580 117.542 11.038 RESID 58 (Q): HA 4.260 4.260 4.322 -0.062 RESID 58 (Q): CA 56.642 56.642 56.974 -0.332 RESID 58 (Q): CB 29.023 29.023 29.060 -0.037 RESID 58 (Q): H 7.990 7.990 7.922 0.068 RESID 59 (L): N 122.210 122.210 120.242 1.968 RESID 59 (L): HA 4.310 4.310 3.976 0.334 RESID 59 (L): CA 55.300 55.300 58.677 -3.377 RESID 59 (L): CB 41.160 41.160 40.932 0.228 RESID 59 (L): H 8.050 8.050 8.064 -0.014 RESID 60 (Q): N 120.085 120.085 118.897 1.188 RESID 60 (Q): HA 4.222 4.222 4.172 0.050 RESID 60 (Q): CA 55.960 55.960 59.138 -3.178 RESID 60 (Q): CB 27.900 27.900 27.983 -0.083 RESID 60 (Q): H 8.210 8.210 8.578 -0.368 RESID 61 (E): N 120.920 120.920 118.441 2.479 RESID 61 (E): HA 4.216 4.216 3.973 0.243 RESID 61 (E): CA 56.900 56.900 59.340 -2.440 RESID 61 (E): CB 28.500 28.500 29.247 -0.747 RESID 61 (E): H 8.590 8.590 8.649 -0.059 RESID 62 (R): N 118.833 118.833 117.912 0.921 RESID 62 (R): HA 4.161 4.161 4.179 -0.018 RESID 62 (R): CA 58.030 58.030 58.228 -0.198 RESID 62 (R): CB 29.400 29.400 30.347 -0.947 RESID 62 (R): H 7.680 7.680 8.233 -0.553 RESID 63 (L): N 118.790 118.790 120.716 -1.926 RESID 63 (L): HA 4.100 4.100 4.087 0.013 RESID 63 (L): CA 56.360 56.360 57.528 -1.168 RESID 63 (L): CB 41.130 41.130 41.372 -0.242 RESID 63 (L): H 8.320 8.320 7.746 0.574 RESID 64 (G): N 104.679 104.679 108.083 -3.404 RESID 64 (G): CA 44.145 44.145 48.036 -3.891 RESID 64 (G): H 7.220 7.220 8.320 -1.100 RESID 65 (P): CA 62.817 62.817 64.806 -1.989 RESID 65 (P): CB 31.290 31.290 31.404 -0.114 RESID 66 (L): N 124.866 124.866 121.016 3.850 RESID 66 (L): HA 4.609 4.609 4.308 0.301 RESID 66 (L): CA 52.900 52.900 58.642 -5.742 RESID 66 (L): CB 43.200 43.200 41.137 2.063 RESID 66 (L): H 8.550 8.550 7.985 0.565 RESID 67 (T): N 112.116 112.116 113.154 -1.038 RESID 67 (T): HA 4.824 4.824 4.432 0.392 RESID 67 (T): CA 59.240 59.240 66.155 -6.915 RESID 67 (T): CB 71.550 71.550 68.831 2.719 RESID 67 (T): H 7.650 7.650 7.904 -0.254 RESID 68 (R): N 120.085 120.085 120.226 -0.141 RESID 68 (R): HA 4.230 4.230 3.979 0.251 RESID 68 (R): CA 58.600 58.600 59.266 -0.666 RESID 68 (R): CB 28.900 28.900 30.047 -1.147 RESID 68 (R): H 8.950 8.950 7.578 1.372 RESID 69 (D): N 116.366 116.366 120.135 -3.769 RESID 69 (D): HA 4.249 4.249 4.359 -0.110 RESID 69 (D): CA 56.100 56.100 58.579 -2.479 RESID 69 (D): CB 39.550 39.550 40.796 -1.246 RESID 69 (D): H 8.100 8.100 7.834 0.266 RESID 70 (F): N 119.553 119.553 118.850 0.703 RESID 70 (F): HA 4.090 4.090 3.920 0.170 RESID 70 (F): CA 60.700 60.700 59.238 1.462 RESID 70 (F): CB 38.100 38.100 37.717 0.383 RESID 70 (F): H 7.420 7.420 7.227 0.193 RESID 71 (W): N 120.085 120.085 122.548 -2.463 RESID 71 (W): HA 4.044 4.044 3.269 0.775 RESID 71 (W): CA 58.100 58.100 61.672 -3.572 RESID 71 (W): CB 28.100 28.100 28.731 -0.631 RESID 71 (W): H 6.950 6.950 7.198 -0.248 RESID 72 (D): N 121.450 121.450 117.551 3.899 RESID 72 (D): HA 4.310 4.310 3.392 0.918 RESID 72 (D): CA 55.350 55.350 56.915 -1.565 RESID 72 (D): CB 40.000 40.000 40.462 -0.462 RESID 72 (D): H 8.350 8.350 7.763 0.587 RESID 73 (N): N 117.200 117.200 118.364 -1.164 RESID 73 (N): HA 4.220 4.220 4.362 -0.142 RESID 73 (N): CA 54.500 54.500 56.584 -2.084 RESID 73 (N): CB 40.000 40.000 38.881 1.119 RESID 73 (N): H 7.700 7.700 7.609 0.091 RESID 74 (L): N 123.600 123.600 120.068 3.532 RESID 74 (L): HA 4.350 4.350 4.392 -0.042 RESID 74 (L): CA 54.700 54.700 57.705 -3.005 RESID 74 (L): CB 41.400 41.400 42.237 -0.837 RESID 74 (L): H 8.330 8.330 8.423 -0.093 RESID 75 (E): N 121.400 121.400 120.354 1.046 RESID 75 (E): HA 4.000 4.000 3.786 0.214 RESID 75 (E): CA 58.200 58.200 59.138 -0.938 RESID 75 (E): CB 28.400 28.400 28.758 -0.358 RESID 75 (E): H 8.600 8.600 8.241 0.359 RESID 76 (K): N 118.000 118.000 118.715 -0.715 RESID 76 (K): HA 4.117 4.117 4.125 -0.008 RESID 76 (K): CA 58.400 58.400 58.795 -0.396 RESID 76 (K): CB 32.480 32.480 32.477 0.003 RESID 76 (K): H 7.690 7.690 7.370 0.320 RESID 77 (E): N 115.835 115.835 119.039 -3.204 RESID 77 (E): HA 4.310 4.310 3.991 0.319 RESID 77 (E): CA 54.785 54.785 60.175 -5.390 RESID 77 (E): CB 28.355 28.355 29.432 -1.077 RESID 77 (E): H 8.290 8.290 7.811 0.479 RESID 78 (T): N 120.300 120.300 112.346 7.954 RESID 78 (T): HA 4.410 4.410 3.906 0.504 RESID 78 (T): CA 68.100 68.100 66.426 1.674 RESID 78 (T): CB 69.451 69.451 68.646 0.805 RESID 78 (T): H 7.490 7.490 8.254 -0.764 RESID 79 (D): N 120.085 120.085 121.919 -1.834 RESID 79 (D): HA 4.480 4.480 4.369 0.111 RESID 79 (D): CA 57.426 57.426 56.933 0.493 RESID 79 (D): CB 39.240 39.240 40.590 -1.350 RESID 79 (D): H 8.880 8.880 7.759 1.121 RESID 80 (W): N 123.803 123.803 122.125 1.678 RESID 80 (W): HA 4.280 4.280 4.360 -0.080 RESID 80 (W): CA 60.660 60.660 61.666 -1.006 RESID 80 (W): CB 27.000 27.000 30.389 -3.389 RESID 80 (W): H 7.760 7.760 7.928 -0.168 RESID 81 (V): N 118.790 118.790 117.414 1.376 RESID 81 (V): HA 4.280 4.280 3.856 0.424 RESID 81 (V): CA 61.200 61.200 66.329 -5.129 RESID 81 (V): CB 29.900 29.900 31.714 -1.814 RESID 81 (V): H 8.160 8.160 8.921 -0.761 RESID 82 (R): N 119.190 119.190 119.960 -0.770 RESID 82 (R): HA 4.480 4.480 3.941 0.539 RESID 82 (R): CA 58.400 58.400 59.469 -1.069 RESID 82 (R): CB 29.800 29.800 30.097 -0.297 RESID 82 (R): H 7.100 7.100 8.493 -1.393 RESID 83 (Q): N 117.960 117.960 118.285 -0.325 RESID 83 (Q): HA 4.222 4.222 3.958 0.264 RESID 83 (Q): CA 55.600 55.600 58.451 -2.851 RESID 83 (Q): CB 28.550 28.550 28.188 0.362 RESID 83 (Q): H 8.050 8.050 7.723 0.327 RESID 84 (E): N 119.022 119.022 118.780 0.242 RESID 84 (E): HA 4.100 4.100 3.963 0.137 RESID 84 (E): CA 57.300 57.300 58.285 -0.985 RESID 84 (E): CB 28.600 28.600 29.076 -0.475 RESID 84 (E): H 7.920 7.920 8.286 -0.366 RESID 85 (M): N 117.565 117.565 120.587 -3.022 RESID 85 (M): HA 4.265 4.265 3.945 0.320 RESID 85 (M): CA 55.020 55.020 59.113 -4.093 RESID 85 (M): CB 33.000 33.000 32.139 0.861 RESID 85 (M): H 8.230 8.230 7.828 0.402 RESID 86 (N): N 119.022 119.022 116.625 2.397 RESID 86 (N): HA 4.570 4.570 4.509 0.061 RESID 86 (N): CA 56.000 56.000 55.699 0.301 RESID 86 (N): CB 37.700 37.700 38.519 -0.819 RESID 86 (N): H 8.600 8.600 7.702 0.898 RESID 87 (K): N 120.273 120.273 120.476 -0.203 RESID 87 (K): HA 4.100 4.100 3.900 0.200 RESID 87 (K): CA 59.000 59.000 59.883 -0.883 RESID 87 (K): CB 30.900 30.900 32.189 -1.289 RESID 87 (K): H 7.220 7.220 7.611 -0.391 RESID 88 (D): N 121.147 121.147 118.916 2.231 RESID 88 (D): HA 4.480 4.480 4.417 0.063 RESID 88 (D): CA 56.840 56.840 57.042 -0.202 RESID 88 (D): CB 39.450 39.450 40.553 -1.103 RESID 88 (D): H 7.390 7.390 8.042 -0.652 RESID 89 (L): N 122.741 122.741 120.357 2.384 RESID 89 (L): HA 4.470 4.470 3.923 0.547 RESID 89 (L): CA 57.000 57.000 58.409 -1.409 RESID 89 (L): CB 41.000 41.000 42.177 -1.177 RESID 89 (L): H 8.910 8.910 7.413 1.497 RESID 90 (E): N 119.553 119.553 117.601 1.952 RESID 90 (E): HA 4.050 4.050 4.134 -0.084 RESID 90 (E): CA 59.100 59.100 58.568 0.532 RESID 90 (E): CB 28.556 28.556 29.726 -1.170 RESID 90 (E): H 8.260 8.260 7.746 0.514 RESID 91 (E): N 119.190 119.190 120.106 -0.916 RESID 91 (E): HA 4.136 4.136 4.156 -0.020 RESID 91 (E): CA 58.600 58.600 59.250 -0.650 RESID 91 (E): CB 28.600 28.600 29.930 -1.330 RESID 91 (E): H 7.470 7.470 8.085 -0.615 RESID 92 (V): N 122.230 122.230 115.785 6.445 RESID 92 (V): HA 3.837 3.837 3.947 -0.110 RESID 92 (V): CA 65.900 65.900 66.332 -0.432 RESID 92 (V): CB 29.200 29.200 32.091 -2.891 RESID 92 (V): H 8.420 8.420 8.284 0.136 RESID 93 (K): N 121.300 121.300 118.236 3.064 RESID 93 (K): HA 3.836 3.836 4.211 -0.375 RESID 93 (K): CA 59.900 59.900 58.676 1.224 RESID 93 (K): CB 31.277 31.277 31.931 -0.654 RESID 93 (K): H 9.000 9.000 7.599 1.401 RESID 94 (Q): N 116.900 116.900 116.973 -0.073 RESID 94 (Q): HA 4.094 4.094 4.296 -0.202 RESID 94 (Q): CA 57.731 57.731 57.615 0.116 RESID 94 (Q): CB 27.700 27.700 28.623 -0.923 RESID 94 (Q): H 7.320 7.320 7.638 -0.318 RESID 95 (K): N 119.190 119.190 118.934 0.256 RESID 95 (K): HA 4.137 4.137 4.252 -0.115 RESID 95 (K): CA 57.700 57.700 58.798 -1.098 RESID 95 (K): CB 31.800 31.800 33.262 -1.462 RESID 95 (K): H 7.590 7.590 7.615 -0.025 RESID 96 (V): N 111.000 111.000 117.482 -6.482 RESID 96 (V): HA 4.138 4.138 3.485 0.653 RESID 96 (V): CA 61.600 61.600 65.798 -4.198 RESID 96 (V): CB 31.500 31.500 31.230 0.270 RESID 96 (V): H 7.960 7.960 7.773 0.187 RESID 97 (Q): N 122.210 122.210 120.627 1.583 RESID 97 (Q): HA 4.030 4.030 4.023 0.007 RESID 97 (Q): CA 59.226 59.226 58.751 0.475 RESID 97 (Q): CB 24.578 24.578 26.391 -1.813 RESID 97 (Q): H 7.380 7.380 8.275 -0.895 RESID 98 (P): CA 65.400 65.400 63.260 2.140 RESID 98 (P): CB 30.336 30.336 32.355 -2.019 RESID 99 (Y): N 116.900 116.900 116.436 0.464 RESID 99 (Y): HA 4.480 4.480 4.202 0.278 RESID 99 (Y): CA 58.446 58.446 58.478 -0.032 RESID 99 (Y): CB 36.344 36.344 35.971 0.374 RESID 99 (Y): H 7.100 7.100 8.152 -1.052 RESID 100 (L): N 123.270 123.270 124.499 -1.229 RESID 100 (L): HA 3.964 3.964 4.604 -0.640 RESID 100 (L): CA 57.300 57.300 55.165 2.135 RESID 100 (L): CB 40.950 40.950 42.607 -1.657 RESID 100 (L): H 7.500 7.500 8.194 -0.694 RESID 101 (D): N 119.500 119.500 118.255 1.245 RESID 101 (D): HA 3.810 3.810 4.617 -0.807 RESID 101 (D): CA 58.200 58.200 54.746 3.454 RESID 101 (D): CB 39.100 39.100 40.050 -0.950 RESID 101 (D): H 8.450 8.450 8.108 0.342 RESID 102 (E): N 121.221 121.221 120.936 0.285 RESID 102 (E): HA 4.222 4.222 3.956 0.266 RESID 102 (E): CA 59.200 59.200 58.907 0.293 RESID 102 (E): CB 31.100 31.100 28.806 2.294 RESID 102 (E): H 8.190 8.190 8.464 -0.274 RESID 103 (F): N 124.065 124.065 120.423 3.642 RESID 103 (F): HA 4.520 4.520 4.285 0.235 RESID 103 (F): CA 57.183 57.183 60.457 -3.274 RESID 103 (F): CB 38.608 38.608 38.059 0.548 RESID 103 (F): H 8.170 8.170 7.315 0.855 RESID 104 (Q): N 123.272 123.272 119.010 4.262 RESID 104 (Q): HA 4.222 4.222 4.068 0.154 RESID 104 (Q): CA 55.460 55.460 58.783 -3.323 RESID 104 (Q): CB 29.200 29.200 28.227 0.973 RESID 104 (Q): H 8.030 8.030 8.698 -0.668 RESID 105 (K): N 119.600 119.600 120.762 -1.162 RESID 105 (K): HA 4.136 4.136 4.033 0.103 RESID 105 (K): CA 57.830 57.830 59.932 -2.102 RESID 105 (K): CB 32.220 32.220 32.405 -0.185 RESID 105 (K): H 7.800 7.800 8.202 -0.402 RESID 106 (K): N 117.960 117.960 120.369 -2.409 RESID 106 (K): HA 4.093 4.093 4.065 0.028 RESID 106 (K): CA 57.860 57.860 59.422 -1.562 RESID 106 (K): CB 32.080 32.080 31.820 0.260 RESID 106 (K): H 7.740 7.740 7.978 -0.238 RESID 107 (W): N 119.320 119.320 120.066 -0.746 RESID 107 (W): HA 4.310 4.310 4.272 0.038 RESID 107 (W): CA 54.900 54.900 60.093 -5.192 RESID 107 (W): CB 28.400 28.400 29.426 -1.026 RESID 107 (W): H 8.390 8.390 7.687 0.703 RESID 108 (K): N 120.390 120.390 119.865 0.525 RESID 108 (K): HA 4.350 4.350 3.663 0.687 RESID 108 (K): CA 58.170 58.170 58.973 -0.803 RESID 108 (K): CB 30.250 30.250 31.892 -1.642 RESID 108 (K): H 7.420 7.420 7.867 -0.447 RESID 109 (E): N 120.220 120.220 119.769 0.451 RESID 109 (E): HA 3.922 3.922 4.034 -0.112 RESID 109 (E): CA 58.230 58.230 59.076 -0.846 RESID 109 (E): CB 29.230 29.230 29.384 -0.153 RESID 109 (E): H 7.800 7.800 7.526 0.274 RESID 110 (D): N 121.678 121.678 120.114 1.564 RESID 110 (D): HA 4.096 4.096 4.230 -0.134 RESID 110 (D): CA 57.514 57.514 57.170 0.344 RESID 110 (D): CB 40.005 40.005 40.578 -0.573 RESID 110 (D): H 8.220 8.220 8.437 -0.217 RESID 111 (V): N 123.537 123.537 116.879 6.658 RESID 111 (V): CA 66.380 66.380 66.248 0.132 RESID 111 (V): CB 30.800 30.800 30.920 -0.120 RESID 111 (V): H 9.170 9.170 7.500 1.670 RESID 112 (E): N 120.200 120.200 121.137 -0.937 RESID 112 (E): HA 4.179 4.179 3.975 0.204 RESID 112 (E): CA 58.431 58.431 59.416 -0.985 RESID 112 (E): CB 27.878 27.878 29.319 -1.441 RESID 112 (E): H 7.540 7.540 7.529 0.011 RESID 113 (L): N 120.815 120.815 118.383 2.432 RESID 113 (L): HA 4.439 4.439 3.835 0.604 RESID 113 (L): CA 53.800 53.800 57.803 -4.003 RESID 113 (L): CB 41.060 41.060 40.767 0.292 RESID 113 (L): H 7.900 7.900 7.398 0.502 RESID 114 (Y): N 120.920 120.920 120.845 0.075 RESID 114 (Y): HA 4.520 4.520 4.009 0.511 RESID 114 (Y): CA 56.942 56.942 61.545 -4.603 RESID 114 (Y): CB 37.834 37.834 38.140 -0.306 RESID 114 (Y): H 8.370 8.370 8.001 0.369 RESID 115 (R): N 118.260 118.260 117.640 0.620 RESID 115 (R): HA 4.820 4.820 3.561 1.259 RESID 115 (R): CA 55.700 55.700 59.029 -3.329 RESID 115 (R): CB 30.600 30.600 29.283 1.317 RESID 115 (R): H 7.630 7.630 7.859 -0.229 RESID 116 (Q): N 116.670 116.670 117.464 -0.794 RESID 116 (Q): HA 4.480 4.480 3.988 0.492 RESID 116 (Q): CA 57.100 57.100 58.102 -1.002 RESID 116 (Q): CB 28.060 28.060 28.148 -0.088 RESID 116 (Q): H 7.980 7.980 7.319 0.661 RESID 117 (K): N 119.200 119.200 118.843 0.357 RESID 117 (K): HA 4.211 4.211 3.847 0.364 RESID 117 (K): CA 56.700 56.700 58.057 -1.357 RESID 117 (K): CB 32.100 32.100 31.654 0.446 RESID 117 (K): H 7.780 7.780 7.613 0.167 RESID 118 (A): N 122.740 122.740 121.403 1.337 RESID 118 (A): HA 4.179 4.179 3.993 0.186 RESID 118 (A): CA 52.100 52.100 53.453 -1.353 RESID 118 (A): CB 18.100 18.100 18.983 -0.883 RESID 118 (A): H 8.100 8.100 7.847 0.253 RESID 119 (S): N 115.840 115.840 114.667 1.173 RESID 119 (S): HA 4.210 4.210 4.824 -0.614 RESID 119 (S): CA 55.900 55.900 54.208 1.692 RESID 119 (S): CB 62.900 62.900 63.654 -0.754 RESID 119 (S): H 7.800 7.800 7.383 0.417 RESID 120 (P): CA 63.074 63.074 63.055 0.019 RESID 120 (P): CB 31.408 31.408 32.093 -0.685 RESID 121 (Q): N 120.800 120.800 127.458 -6.658 RESID 121 (Q): HA 4.350 4.350 3.994 0.356 RESID 121 (Q): CA 55.800 55.800 59.043 -3.243 RESID 121 (Q): CB 28.300 28.300 27.637 0.663 RESID 121 (Q): H 8.450 8.450 8.656 -0.206 RESID 122 (G): N 109.991 109.991 107.379 2.612 RESID 122 (G): CA 44.500 44.500 46.642 -2.142 RESID 122 (G): H 8.380 8.380 8.655 -0.275 RESID 123 (A): N 124.866 124.866 125.289 -0.423 RESID 123 (A): HA 4.280 4.280 4.338 -0.058 RESID 123 (A): CA 52.440 52.440 55.008 -2.568 RESID 123 (A): CB 18.530 18.530 18.729 -0.199 RESID 123 (A): H 8.200 8.200 8.202 -0.002 RESID 124 (E): N 120.000 120.000 118.121 1.879 RESID 124 (E): HA 4.265 4.265 4.153 0.112 RESID 124 (E): CA 56.533 56.533 58.439 -1.906 RESID 124 (E): CB 29.150 29.150 29.322 -0.172 RESID 124 (E): H 8.510 8.510 7.696 0.814 RESID 125 (L): N 122.740 122.740 122.766 -0.026 RESID 125 (L): HA 4.222 4.222 4.074 0.148 RESID 125 (L): CA 55.600 55.600 58.324 -2.724 RESID 125 (L): CB 41.500 41.500 41.519 -0.019 RESID 125 (L): H 8.110 8.110 8.753 -0.643 RESID 126 (Q): N 120.616 120.616 115.998 4.618 RESID 126 (Q): HA 4.140 4.140 4.101 0.039 RESID 126 (Q): CA 56.600 56.600 58.471 -1.871 RESID 126 (Q): CB 28.200 28.200 28.210 -0.010 RESID 126 (Q): H 8.190 8.190 8.370 -0.180 RESID 127 (E): N 121.221 121.221 121.596 -0.375 RESID 127 (E): HA 4.480 4.480 4.155 0.325 RESID 127 (E): CA 57.800 57.800 59.192 -1.392 RESID 127 (E): CB 28.000 28.000 29.398 -1.398 RESID 127 (E): H 8.130 8.130 7.767 0.363 RESID 128 (S): N 117.960 117.960 116.220 1.740 RESID 128 (S): HA 4.140 4.140 4.261 -0.121 RESID 128 (S): CA 57.800 57.800 61.705 -3.905 RESID 128 (S): CB 63.860 63.860 63.145 0.715 RESID 128 (S): H 8.580 8.580 8.499 0.081 RESID 129 (A): N 132.300 132.300 122.330 9.970 RESID 129 (A): CA 53.505 53.505 53.161 0.344 RESID 129 (A): CB 18.600 18.600 18.841 -0.241 RESID 129 (A): H 7.980 7.980 7.841 0.139 RESID 130 (R): N 119.553 119.553 117.538 2.015 RESID 130 (R): HA 4.274 4.274 4.545 -0.271 RESID 130 (R): CA 55.300 55.300 56.221 -0.921 RESID 130 (R): CB 31.600 31.600 31.814 -0.213 RESID 130 (R): H 8.150 8.150 7.523 0.627 RESID 131 (Q): N 117.960 117.960 119.085 -1.125 RESID 131 (Q): HA 4.350 4.350 4.502 -0.152 RESID 131 (Q): CA 56.066 56.066 55.716 0.350 RESID 131 (Q): CB 29.000 29.000 29.686 -0.686 RESID 131 (Q): H 7.880 7.880 7.860 0.020 RESID 132 (K): N 121.357 121.357 120.898 0.459 RESID 132 (K): HA 4.136 4.136 4.470 -0.334 RESID 132 (K): CA 56.800 56.800 56.878 -0.078 RESID 132 (K): CB 31.100 31.100 32.390 -1.290 RESID 132 (K): H 7.892 7.892 8.255 -0.363 RESID 133 (L): N 120.620 120.620 118.382 2.238 RESID 133 (L): HA 4.480 4.480 4.789 -0.309 RESID 133 (L): CA 53.900 53.900 53.896 0.004 RESID 133 (L): CB 41.230 41.230 44.026 -2.796 RESID 133 (L): H 8.320 8.320 7.490 0.830 RESID 134 (Q): N 121.147 121.147 118.400 2.747 RESID 134 (Q): HA 4.222 4.222 4.584 -0.362 RESID 134 (Q): CA 56.146 56.146 54.267 1.879 RESID 134 (Q): CB 31.813 31.813 30.190 1.623 RESID 134 (Q): H 7.870 7.870 8.067 -0.197 RESID 135 (E): N 121.678 121.678 120.558 1.120 RESID 135 (E): HA 4.136 4.136 4.155 -0.019 RESID 135 (E): CA 55.904 55.904 57.447 -1.543 RESID 135 (E): CB 28.953 28.953 28.995 -0.042 RESID 135 (E): H 7.892 7.892 8.366 -0.474 RESID 136 (L): N 121.357 121.357 121.984 -0.627 RESID 136 (L): HA 4.351 4.351 4.517 -0.166 RESID 136 (L): CA 54.765 54.765 54.505 0.260 RESID 136 (L): CB 41.823 41.823 43.627 -1.804 RESID 136 (L): H 7.962 7.962 7.722 0.240 RESID 137 (Q): N 124.866 124.866 121.555 3.311 RESID 137 (Q): HA 4.222 4.222 4.166 0.056 RESID 137 (Q): CA 56.300 56.300 56.162 0.138 RESID 137 (Q): CB 28.000 28.000 28.744 -0.744 RESID 137 (Q): H 7.938 7.938 8.663 -0.725 RESID 138 (G): N 111.054 111.054 109.238 1.816 RESID 138 (G): CA 44.800 44.800 45.983 -1.183 RESID 138 (G): H 8.410 8.410 8.733 -0.323 RESID 139 (R): N 116.366 116.366 119.452 -3.086 RESID 139 (R): HA 4.230 4.230 4.393 -0.163 RESID 139 (R): CA 56.300 56.300 55.765 0.535 RESID 139 (R): CB 28.700 28.700 31.417 -2.717 RESID 139 (R): H 8.080 8.080 7.789 0.291 RESID 140 (L): N 126.460 126.460 122.136 4.324 RESID 140 (L): HA 4.220 4.220 4.062 0.158 RESID 140 (L): CA 56.500 56.500 54.912 1.588 RESID 140 (L): CB 41.496 41.496 40.917 0.579 RESID 140 (L): H 7.740 7.740 8.146 -0.406 RESID 141 (S): N 119.190 119.190 114.140 5.050 RESID 141 (S): HA 4.390 4.390 4.261 0.129 RESID 141 (S): CA 56.384 56.384 58.801 -2.417 RESID 141 (S): CB 62.996 62.996 63.195 -0.199 RESID 141 (S): H 8.430 8.430 8.215 0.215 RESID 142 (P): CA 64.840 64.840 65.129 -0.289 RESID 142 (P): CB 31.345 31.345 31.578 -0.233 RESID 143 (V): N 116.900 116.900 117.546 -0.646 RESID 143 (V): HA 4.100 4.100 3.958 0.142 RESID 143 (V): CA 63.800 63.800 64.365 -0.565 RESID 143 (V): CB 31.400 31.400 30.198 1.202 RESID 143 (V): H 7.780 7.780 7.938 -0.158 RESID 144 (A): N 125.700 125.700 121.912 3.788 RESID 144 (A): HA 4.390 4.390 4.156 0.234 RESID 144 (A): CA 54.200 54.200 55.155 -0.955 RESID 144 (A): CB 18.361 18.361 18.239 0.122 RESID 144 (A): H 7.970 7.970 7.703 0.267 RESID 145 (E): N 120.000 120.000 119.092 0.908 RESID 145 (E): HA 3.920 3.920 3.962 -0.042 RESID 145 (E): CA 59.400 59.400 59.466 -0.066 RESID 145 (E): CB 28.400 28.400 28.880 -0.480 RESID 145 (E): H 8.600 8.600 7.667 0.933 RESID 146 (E): N 119.022 119.022 118.883 0.139 RESID 146 (E): HA 4.050 4.050 4.046 0.004 RESID 146 (E): CA 58.422 58.422 58.571 -0.149 RESID 146 (E): CB 28.172 28.172 28.770 -0.598 RESID 146 (E): H 8.070 8.070 8.351 -0.281 RESID 147 (F): N 117.023 117.023 120.809 -3.786 RESID 147 (F): HA 4.523 4.523 4.183 0.340 RESID 147 (F): CA 58.592 58.592 60.220 -1.628 RESID 147 (F): CB 40.344 40.344 38.971 1.373 RESID 147 (F): H 8.161 8.161 7.874 0.287 RESID 148 (R): N 120.085 120.085 119.171 0.914 RESID 148 (R): HA 4.136 4.136 3.543 0.593 RESID 148 (R): CA 57.700 57.700 60.042 -2.342 RESID 148 (R): CB 30.400 30.400 29.863 0.536 RESID 148 (R): H 8.325 8.325 8.324 0.001 RESID 149 (D): N 118.530 118.530 118.671 -0.141 RESID 149 (D): HA 4.310 4.310 4.419 -0.109 RESID 149 (D): CA 54.600 54.600 57.085 -2.485 RESID 149 (D): CB 41.000 41.000 40.872 0.128 RESID 149 (D): H 8.270 8.270 8.544 -0.274 RESID 150 (R): N 126.460 126.460 120.650 5.810 RESID 150 (R): HA 4.180 4.180 4.285 -0.105 RESID 150 (R): CA 56.850 56.850 57.750 -0.900 RESID 150 (R): CB 30.451 30.451 29.785 0.666 RESID 150 (R): H 7.860 7.860 8.018 -0.158 RESID 152 (R): CA 55.764 55.764 59.389 -3.625 RESID 152 (R): CB 30.014 30.014 30.163 -0.149 RESID 153 (T): N 115.832 115.832 112.254 3.578 RESID 153 (T): HA 4.350 4.350 3.980 0.370 RESID 153 (T): CA 61.200 61.200 66.458 -5.258 RESID 153 (T): CB 69.400 69.400 68.306 1.094 RESID 153 (T): H 8.170 8.170 8.011 0.159 RESID 154 (H): N 129.120 129.120 123.645 5.475 RESID 154 (H): HA 4.650 4.650 4.205 0.445 RESID 154 (H): CA 56.800 56.800 59.029 -2.229 RESID 154 (H): CB 30.400 30.400 29.434 0.966 RESID 154 (H): H 7.950 7.950 8.122 -0.172 RESID 155 (V): N 120.620 120.620 117.982 2.638 RESID 155 (V): HA 4.012 4.012 3.391 0.621 RESID 155 (V): CA 62.300 62.300 65.786 -3.486 RESID 155 (V): CB 31.600 31.600 30.453 1.147 RESID 155 (V): H 7.910 7.910 7.257 0.653 RESID 156 (D): N 121.147 121.147 120.749 0.398 RESID 156 (D): HA 4.440 4.440 4.311 0.129 RESID 156 (D): CA 57.384 57.384 57.410 -0.026 RESID 156 (D): CB 40.140 40.140 40.688 -0.548 RESID 156 (D): H 8.100 8.100 8.598 -0.498 RESID 157 (S): N 116.366 116.366 116.560 -0.194 RESID 157 (S): HA 4.220 4.220 4.140 0.080 RESID 157 (S): CA 61.500 61.500 61.940 -0.440 RESID 157 (S): CB 62.500 62.500 63.246 -0.746 RESID 157 (S): H 8.700 8.700 7.894 0.806 RESID 158 (L): N 123.272 123.272 122.633 0.639 RESID 158 (L): HA 4.520 4.520 4.266 0.254 RESID 158 (L): CA 57.140 57.140 58.272 -1.132 RESID 158 (L): CB 40.900 40.900 42.021 -1.121 RESID 158 (L): H 7.790 7.790 7.824 -0.034 RESID 159 (R): N 119.553 119.553 116.153 3.400 RESID 159 (R): HA 4.530 4.530 4.114 0.416 RESID 159 (R): CA 56.800 56.800 59.003 -2.203 RESID 159 (R): CB 29.000 29.000 30.284 -1.284 RESID 159 (R): H 8.650 8.650 8.059 0.591 RESID 160 (T): N 115.304 115.304 114.876 0.428 RESID 160 (T): HA 3.880 3.880 4.080 -0.200 RESID 160 (T): CA 65.300 65.300 66.353 -1.053 RESID 160 (T): CB 68.900 68.900 68.546 0.354 RESID 160 (T): H 8.100 8.100 7.482 0.618 RESID 161 (Q): N 122.440 122.440 117.283 5.157 RESID 161 (Q): HA 4.220 4.220 4.336 -0.116 RESID 161 (Q): CA 56.900 56.900 57.980 -1.081 RESID 161 (Q): CB 26.160 26.160 28.952 -2.792 RESID 161 (Q): H 8.070 8.070 7.969 0.101 RESID 162 (L): N 115.398 115.398 121.396 -5.998 RESID 162 (L): HA 4.220 4.220 4.856 -0.636 RESID 162 (L): CA 56.500 56.500 55.327 1.173 RESID 162 (L): CB 41.000 41.000 41.157 -0.157 RESID 162 (L): H 7.980 7.980 7.696 0.284 RESID 163 (A): N 122.210 122.210 123.454 -1.244 RESID 163 (A): HA 4.260 4.260 4.112 0.148 RESID 163 (A): CA 56.560 56.560 56.738 -0.178 RESID 163 (A): CB 15.000 15.000 16.106 -1.106 RESID 163 (A): H 7.460 7.460 8.292 -0.832 RESID 164 (P): CA 62.800 62.800 65.483 -2.683 RESID 164 (P): CB 31.500 31.500 31.141 0.359 RESID 165 (H): N 120.080 120.080 117.408 2.672 RESID 165 (H): HA 4.390 4.390 4.148 0.242 RESID 165 (H): CA 56.000 56.000 59.464 -3.464 RESID 165 (H): CB 28.400 28.400 29.364 -0.964 RESID 165 (H): H 8.060 8.060 7.976 0.084 RESID 166 (S): N 116.366 116.366 114.356 2.010 RESID 166 (S): HA 4.300 4.300 3.657 0.643 RESID 166 (S): CA 61.200 61.200 61.624 -0.424 RESID 166 (S): CB 63.000 63.000 62.683 0.317 RESID 166 (S): H 8.040 8.040 7.806 0.234 RESID 167 (E): N 121.678 121.678 121.829 -0.151 RESID 167 (E): HA 3.922 3.922 4.037 -0.115 RESID 167 (E): CA 62.800 62.800 59.020 3.780 RESID 167 (E): CB 31.100 31.100 29.596 1.504 RESID 167 (E): H 7.760 7.760 7.750 0.010 RESID 168 (Q): N 121.147 121.147 119.769 1.378 RESID 168 (Q): HA 4.320 4.320 4.094 0.226 RESID 168 (Q): CA 55.300 55.300 59.114 -3.814 RESID 168 (Q): CB 28.200 28.200 28.879 -0.679 RESID 168 (Q): H 8.450 8.450 8.175 0.275 RESID 170 (R): CA 58.370 58.370 59.099 -0.729 RESID 170 (R): CB 28.900 28.900 30.032 -1.132 RESID 171 (E): N 117.960 117.960 119.102 -1.142 RESID 171 (E): HA 4.140 4.140 4.206 -0.066 RESID 171 (E): CA 57.300 57.300 59.237 -1.937 RESID 171 (E): CB 29.200 29.200 29.476 -0.276 RESID 171 (E): H 7.730 7.730 7.785 -0.055 RESID 172 (S): N 116.366 116.366 116.796 -0.430 RESID 172 (S): HA 4.270 4.270 4.190 0.080 RESID 172 (S): CA 58.000 58.000 62.244 -4.244 RESID 172 (S): CB 63.000 63.000 62.511 0.489 RESID 172 (S): H 8.320 8.320 8.728 -0.408 RESID 173 (L): N 124.866 124.866 122.253 2.613 RESID 173 (L): HA 4.352 4.352 4.078 0.274 RESID 173 (L): CA 54.540 54.540 57.526 -2.986 RESID 173 (L): CB 41.400 41.400 41.329 0.071 RESID 173 (L): H 8.260 8.260 7.768 0.492 RESID 174 (A): N 126.460 126.460 121.165 5.295 RESID 174 (A): HA 4.270 4.270 3.796 0.474 RESID 174 (A): CA 55.400 55.400 54.775 0.625 RESID 174 (A): CB 17.200 17.200 18.029 -0.828 RESID 174 (A): H 8.210 8.210 7.434 0.776 RESID 175 (Q): N 117.430 117.430 118.271 -0.841 RESID 175 (Q): HA 4.060 4.060 3.998 0.062 RESID 175 (Q): CA 58.600 58.600 58.216 0.384 RESID 175 (Q): CB 27.400 27.400 28.672 -1.272 RESID 175 (Q): H 8.450 8.450 7.902 0.548 RESID 176 (R): N 119.550 119.550 121.512 -1.962 RESID 176 (R): HA 4.180 4.180 3.866 0.314 RESID 176 (R): CA 56.900 56.900 60.035 -3.135 RESID 176 (R): CB 29.300 29.300 30.237 -0.937 RESID 176 (R): H 8.070 8.070 8.295 -0.225 RESID 177 (L): N 115.840 115.840 116.395 -0.555 RESID 177 (L): HA 4.180 4.180 3.909 0.271 RESID 177 (L): CA 56.900 56.900 57.930 -1.030 RESID 177 (L): CB 40.100 40.100 40.926 -0.826 RESID 177 (L): H 8.330 8.330 7.482 0.848 RESID 178 (A): N 121.220 121.220 121.413 -0.193 RESID 178 (A): HA 3.880 3.880 3.927 -0.047 RESID 178 (A): CA 54.600 54.600 54.723 -0.123 RESID 178 (A): CB 16.900 16.900 17.980 -1.080 RESID 178 (A): H 8.570 8.570 7.510 1.060 RESID 179 (E): N 118.490 118.490 120.328 -1.838 RESID 179 (E): HA 4.180 4.180 4.078 0.102 RESID 179 (E): CA 56.600 56.600 58.914 -2.314 RESID 179 (E): CB 29.000 29.000 29.723 -0.723 RESID 179 (E): H 7.680 7.680 8.005 -0.325 RESID 180 (L): N 117.730 117.730 118.518 -0.788 RESID 180 (L): HA 4.265 4.265 3.939 0.326 RESID 180 (L): CA 55.020 55.020 57.173 -2.153 RESID 180 (L): CB 41.100 41.100 41.562 -0.462 RESID 180 (L): H 7.680 7.680 7.552 0.128 RESID 181 (K): N 117.400 117.400 118.173 -0.773 RESID 181 (K): HA 4.480 4.480 3.886 0.594 RESID 181 (K): CA 61.900 61.900 58.312 3.588 RESID 181 (K): CB 31.800 31.800 32.450 -0.650 RESID 181 (K): H 7.510 7.510 7.781 -0.271 RESID 182 (S): N 114.010 114.010 114.303 -0.293 RESID 182 (S): HA 4.350 4.350 4.268 0.082 RESID 182 (S): CA 58.000 58.000 60.027 -2.027 RESID 182 (S): CB 63.300 63.300 64.072 -0.772 RESID 182 (S): H 7.920 7.920 7.967 -0.047 RESID 183 (N): N 123.040 123.040 113.743 9.297 RESID 183 (N): HA 4.310 4.310 4.833 -0.523 RESID 183 (N): CA 55.115 55.115 51.860 3.255 RESID 183 (N): CB 37.838 37.838 38.079 -0.241 RESID 183 (N): H 8.250 8.250 7.654 0.596 RESID 184 (P): CA 63.180 63.180 63.026 0.154 RESID 184 (P): CB 31.400 31.400 31.089 0.311 RESID 185 (T): N 114.240 114.240 120.291 -6.051 RESID 185 (T): HA 4.270 4.270 4.094 0.176 RESID 185 (T): CA 61.200 61.200 65.489 -4.289 RESID 185 (T): CB 69.100 69.100 69.474 -0.374 RESID 185 (T): H 8.150 8.150 8.900 -0.750 RESID 186 (L): N 123.270 123.270 119.548 3.722 RESID 186 (L): HA 4.350 4.350 4.441 -0.091 RESID 186 (L): CA 55.000 55.000 55.218 -0.217 RESID 186 (L): CB 41.000 41.000 43.181 -2.181 RESID 186 (L): H 8.430 8.430 8.298 0.132 RESID 187 (N): N 119.020 119.020 121.513 -2.493 RESID 187 (N): HA 4.530 4.530 4.947 -0.417 RESID 187 (N): CA 53.400 53.400 53.446 -0.046 RESID 187 (N): CB 37.900 37.900 40.008 -2.108 RESID 187 (N): H 8.370 8.370 8.441 -0.071 RESID 188 (E): N 123.270 123.270 122.915 0.355 RESID 188 (E): HA 4.000 4.000 4.386 -0.386 RESID 188 (E): CA 61.700 61.700 56.400 5.300 RESID 188 (E): CB 32.100 32.100 29.300 2.800 RESID 188 (E): H 7.870 7.870 8.571 -0.701 RESID 189 (Y): N 122.210 122.210 123.227 -1.017 RESID 189 (Y): HA 4.440 4.440 4.574 -0.135 RESID 189 (Y): CA 57.120 57.120 58.026 -0.906 RESID 189 (Y): CB 40.000 40.000 41.013 -1.013 RESID 189 (Y): H 8.590 8.590 7.865 0.725 RESID 190 (H): N 124.866 124.866 127.642 -2.776 RESID 190 (H): HA 4.780 4.780 4.742 0.038 RESID 190 (H): CA 56.000 56.000 55.636 0.364 RESID 190 (H): CB 29.400 29.400 27.711 1.689 RESID 190 (H): H 8.420 8.420 8.535 -0.115 RESID 191 (S): N 117.429 117.429 117.255 0.174 RESID 191 (S): HA 4.140 4.140 4.368 -0.228 RESID 191 (S): CA 58.140 58.140 59.887 -1.747 RESID 191 (S): CB 63.140 63.140 63.552 -0.412 RESID 191 (S): H 8.270 8.270 8.264 0.006 RESID 192 (S): N 124.335 124.335 122.080 2.255 RESID 192 (S): HA 4.730 4.730 4.662 0.068 RESID 192 (S): CA 59.020 59.020 58.831 0.188 RESID 192 (S): CB 63.000 63.000 64.393 -1.393 RESID 192 (S): H 8.010 8.010 8.276 -0.266 RESID 193 (A): N 125.930 125.930 122.303 3.627 RESID 193 (A): HA 4.310 4.310 4.261 0.049 RESID 193 (A): CA 52.300 52.300 53.048 -0.748 RESID 193 (A): CB 18.000 18.000 18.124 -0.124 RESID 193 (A): H 8.100 8.100 8.238 -0.138 RESID 194 (K): N 126.460 126.460 120.540 5.920 RESID 194 (K): HA 4.220 4.220 4.400 -0.180 RESID 194 (K): CA 56.600 56.600 56.707 -0.107 RESID 194 (K): CB 33.000 33.000 33.252 -0.252 RESID 194 (K): H 7.860 7.860 7.927 -0.067 RESID 195 (S): N 117.429 117.429 117.594 -0.165 RESID 195 (S): HA 4.430 4.430 4.796 -0.366 RESID 195 (S): CA 58.499 58.499 57.126 1.373 RESID 195 (S): CB 63.129 63.129 62.658 0.471 RESID 195 (S): H 8.240 8.240 8.398 -0.158 RESID 196 (H): N 122.440 122.440 124.164 -1.724 RESID 196 (H): HA 4.222 4.222 4.458 -0.236 RESID 196 (H): CA 55.743 55.743 58.339 -2.596 RESID 196 (H): CB 28.566 28.566 30.097 -1.531 RESID 196 (H): H 8.044 8.044 8.521 -0.477 RESID 197 (L): N 117.429 117.429 120.671 -3.242 RESID 197 (L): HA 4.179 4.179 3.972 0.207 RESID 197 (L): CA 54.540 54.540 58.850 -4.310 RESID 197 (L): CB 40.040 40.040 41.859 -1.819 RESID 197 (L): H 8.044 8.044 8.427 -0.383 RESID 198 (K): N 117.430 117.430 118.319 -0.889 RESID 198 (K): HA 4.140 4.140 4.032 0.108 RESID 198 (K): CA 57.600 57.600 59.091 -1.491 RESID 198 (K): CB 32.000 32.000 31.740 0.260 RESID 198 (K): H 7.510 7.510 8.242 -0.732 RESID 199 (S): N 114.315 114.315 116.079 -1.764 RESID 199 (S): HA 4.310 4.310 3.734 0.576 RESID 199 (S): CA 62.000 62.000 60.545 1.455 RESID 199 (S): CB 63.600 63.600 62.480 1.120 RESID 199 (S): H 7.930 7.930 7.423 0.507 RESID 200 (L): N 124.335 124.335 122.418 1.917 RESID 200 (L): HA 4.260 4.260 4.161 0.099 RESID 200 (L): CA 55.200 55.200 57.484 -2.284 RESID 200 (L): CB 41.200 41.200 41.920 -0.720 RESID 200 (L): H 8.170 8.170 8.256 -0.086 RESID 201 (G): N 109.990 109.990 106.224 3.766 RESID 201 (G): CA 44.700 44.700 46.787 -2.087 RESID 201 (G): H 8.290 8.290 7.840 0.450 RESID 202 (E): N 126.460 126.460 119.214 7.246 RESID 202 (E): HA 4.220 4.220 4.242 -0.022 RESID 202 (E): CA 56.600 56.600 58.041 -1.442 RESID 202 (E): CB 32.800 32.800 29.885 2.915 RESID 202 (E): H 7.750 7.750 7.859 -0.109 RESID 203 (K): CA 55.775 55.775 54.818 0.957 RESID 203 (K): CB 32.283 32.283 33.108 -0.825 RESID 204 (A): N 125.390 125.390 121.543 3.847 RESID 204 (A): HA 4.310 4.310 4.610 -0.300 RESID 204 (A): CA 52.000 52.000 50.537 1.463 RESID 204 (A): CB 18.400 18.400 21.068 -2.668 RESID 204 (A): H 8.180 8.180 7.080 1.100 RESID 205 (R): N 121.150 121.150 119.682 1.468 RESID 205 (R): HA 4.270 4.270 4.253 0.017 RESID 205 (R): CA 56.384 56.384 55.710 0.674 RESID 205 (R): CB 29.193 29.193 30.120 -0.927 RESID 205 (R): H 8.350 8.350 8.555 -0.205 RESID 206 (P): CA 62.600 62.600 63.867 -1.267 RESID 206 (P): CB 31.400 31.400 30.072 1.329 RESID 207 (A): N 125.400 125.400 124.044 1.356 RESID 207 (A): HA 4.308 4.308 4.389 -0.081 RESID 207 (A): CA 51.700 51.700 53.474 -1.774 RESID 207 (A): CB 18.200 18.200 19.763 -1.563 RESID 207 (A): H 8.400 8.400 8.465 -0.065 RESID 208 (L): N 121.680 121.680 121.380 0.300 RESID 208 (L): HA 4.480 4.480 4.296 0.184 RESID 208 (L): CA 55.100 55.100 56.559 -1.459 RESID 208 (L): CB 41.200 41.200 42.721 -1.521 RESID 208 (L): H 8.180 8.180 7.827 0.353 RESID 209 (E): N 121.147 121.147 120.239 0.908 RESID 209 (E): HA 4.180 4.180 3.956 0.224 RESID 209 (E): CA 56.477 56.477 59.566 -3.089 RESID 209 (E): CB 29.250 29.250 28.555 0.695 RESID 209 (E): H 8.380 8.380 8.609 -0.229 RESID 210 (D): N 121.147 121.147 119.172 1.975 RESID 210 (D): HA 4.260 4.260 4.512 -0.252 RESID 210 (D): CA 55.000 55.000 56.852 -1.852 RESID 210 (D): CB 37.200 37.200 40.736 -3.536 RESID 210 (D): H 8.280 8.280 7.982 0.297 RESID 211 (L): N 122.210 122.210 120.050 2.160 RESID 211 (L): HA 4.220 4.220 4.160 0.060 RESID 211 (L): CA 57.400 57.400 57.046 0.354 RESID 211 (L): CB 39.430 39.430 41.586 -2.156 RESID 211 (L): H 8.640 8.640 7.571 1.069 RESID 212 (R): N 119.550 119.550 120.671 -1.121 RESID 212 (R): HA 4.220 4.220 3.886 0.334 RESID 212 (R): CA 57.400 57.400 59.435 -2.035 RESID 212 (R): CB 29.600 29.600 30.066 -0.466 RESID 212 (R): H 7.910 7.910 8.166 -0.256 RESID 213 (H): CA 56.200 56.200 59.110 -2.910 RESID 213 (H): CB 31.900 31.900 29.951 1.950 RESID 214 (S): N 116.366 116.366 114.507 1.859 RESID 214 (S): HA 4.265 4.265 4.270 -0.005 RESID 214 (S): CA 61.100 61.100 59.825 1.275 RESID 214 (S): CB 63.100 63.100 63.651 -0.551 RESID 214 (S): H 8.140 8.140 7.574 0.566 RESID 215 (L): N 130.565 130.565 122.977 7.588 RESID 215 (L): HA 4.730 4.730 4.175 0.555 RESID 215 (L): CA 54.900 54.900 55.487 -0.587 RESID 215 (L): CB 42.000 42.000 42.901 -0.901 RESID 215 (L): H 7.890 7.890 7.744 0.146 N HA C CA CB H RESID 3 (P): ----- ----- ----- -1.012 -0.775 ----- RESID 4 (Q): 2.304 0.183 ----- -1.631 0.695 0.089 RESID 5 (S): 5.863 0.739 ----- 0.875 -0.621 0.106 RESID 6 (Q): 1.466 ----- ----- -2.291 0.324 -0.033 RESID 7 (W): 1.046 -0.080 ----- 0.207 -0.501 -0.544 RESID 8 (D): 1.184 0.118 ----- -0.319 -1.555 1.466 RESID 9 (K): -0.040 -0.023 ----- -0.427 -0.525 0.546 RESID 10 (V): 3.067 -0.414 ----- -1.242 -0.028 -0.920 RESID 11 (K): 3.342 -0.071 ----- 0.069 -0.914 0.781 RESID 12 (D): -1.099 -0.406 ----- -0.407 -1.414 0.058 RESID 13 (F): -2.046 0.506 ----- -1.782 0.862 -0.165 RESID 14 (A): -0.298 0.262 ----- -0.133 -0.762 1.438 RESID 15 (N): 4.530 0.196 ----- 0.921 0.112 1.357 RESID 16 (V): -5.050 -0.010 ----- -3.146 0.156 0.382 RESID 17 (Y): -4.721 0.385 ----- -1.329 1.993 -0.119 RESID 18 (V): -6.403 0.821 ----- -2.851 -0.193 0.838 RESID 19 (D): 3.568 0.416 ----- -0.841 -1.985 0.882 RESID 20 (A): -4.189 0.141 ----- -1.241 -0.063 -0.810 RESID 21 (V): 0.296 0.001 ----- 0.530 -1.054 -0.196 RESID 22 (K): 0.943 0.202 ----- 0.083 -0.891 -0.038 RESID 23 (D): 2.249 0.150 ----- -0.908 -1.934 0.913 RESID 24 (S): 3.346 -0.122 ----- 0.529 0.131 -0.253 RESID 25 (G): -2.503 ----- ----- -2.322 ----- -0.174 RESID 26 (R): 2.699 0.151 ----- -4.478 -1.582 0.451 RESID 27 (D): 2.491 -0.294 ----- 0.912 -1.258 0.212 RESID 28 (Y): -0.673 -0.308 ----- -2.376 -0.461 -0.350 RESID 29 (V): 4.891 0.530 ----- 1.723 -0.379 0.223 RESID 30 (S): 1.297 -0.118 ----- -0.505 -1.040 1.328 RESID 31 (Q): -0.172 0.097 ----- -0.502 -0.942 0.202 RESID 32 (F): -2.324 0.022 ----- -0.851 -1.852 -0.396 RESID 33 (E): 3.816 1.214 ----- 0.420 0.179 0.402 RESID 34 (S): -3.643 0.045 ----- -2.580 0.303 0.171 RESID 35 (S): 1.602 0.262 ----- -3.735 1.647 -0.545 RESID 36 (S): -2.623 0.232 ----- -3.308 0.547 0.533 RESID 37 (L): 0.137 0.129 ----- -0.674 -0.624 0.871 RESID 38 (G): 3.758 ----- ----- -0.291 ----- -0.790 RESID 39 (Q): -1.659 0.010 ----- -1.439 0.343 0.505 RESID 40 (Q): -0.207 -0.045 ----- -0.859 0.419 -0.089 RESID 41 (L): -5.239 0.223 ----- -2.776 -0.365 0.183 RESID 42 (N): -1.545 0.095 ----- -2.786 -1.674 -0.049 RESID 43 (L): -2.207 0.405 ----- -1.836 0.140 1.766 RESID 44 (N): 1.816 0.093 ----- -3.995 -2.204 0.955 RESID 45 (L): 1.843 -0.146 ----- -2.107 -0.255 1.549 RESID 46 (L): -2.132 0.187 ----- -3.095 -2.397 1.279 RESID 47 (E): 4.383 0.018 ----- -1.253 -0.522 -0.697 RESID 48 (N): -1.566 -0.286 ----- -2.117 -0.030 -0.061 RESID 49 (W): -0.446 -0.175 ----- -3.693 -1.703 0.543 RESID 50 (D): 7.979 -0.144 ----- -1.422 -3.188 0.636 RESID 51 (T): 1.015 -0.252 ----- 0.315 -1.070 -0.404 RESID 52 (L): -2.378 0.109 ----- -1.246 -0.835 -0.823 RESID 53 (G): -1.324 ----- ----- -0.322 ----- -0.073 RESID 54 (S): -0.756 0.368 ----- -1.997 -0.522 0.035 RESID 55 (T): 3.755 -0.266 ----- -1.040 -0.161 -0.146 RESID 56 (V): 5.302 0.003 ----- 2.854 0.353 0.390 RESID 57 (S): 3.828 -0.246 ----- 1.800 -0.885 -0.436 RESID 58 (Q): 11.038 -0.062 ----- -0.332 -0.037 0.068 RESID 59 (L): 1.968 0.334 ----- -3.377 0.228 -0.014 RESID 60 (Q): 1.188 0.050 ----- -3.178 -0.083 -0.368 RESID 61 (E): 2.479 0.243 ----- -2.440 -0.747 -0.059 RESID 62 (R): 0.921 -0.018 ----- -0.198 -0.947 -0.553 RESID 63 (L): -1.926 0.013 ----- -1.168 -0.242 0.574 RESID 64 (G): -3.404 ----- ----- -3.891 ----- -1.100 RESID 65 (P): ----- ----- ----- -1.989 -0.114 ----- RESID 66 (L): 3.850 0.301 ----- -5.742 2.063 0.565 RESID 67 (T): -1.038 0.392 ----- -6.915 2.719 -0.254 RESID 68 (R): -0.141 0.251 ----- -0.666 -1.147 1.372 RESID 69 (D): -3.769 -0.110 ----- -2.479 -1.246 0.266 RESID 70 (F): 0.703 0.170 ----- 1.462 0.383 0.193 RESID 71 (W): -2.463 0.775 ----- -3.572 -0.631 -0.248 RESID 72 (D): 3.899 0.918 ----- -1.565 -0.462 0.587 RESID 73 (N): -1.164 -0.142 ----- -2.084 1.119 0.091 RESID 74 (L): 3.532 -0.042 ----- -3.005 -0.837 -0.093 RESID 75 (E): 1.046 0.214 ----- -0.938 -0.358 0.359 RESID 76 (K): -0.715 -0.008 ----- -0.396 0.003 0.320 RESID 77 (E): -3.204 0.319 ----- -5.390 -1.077 0.479 RESID 78 (T): 7.954 0.504 ----- 1.674 0.805 -0.764 RESID 79 (D): -1.834 0.111 ----- 0.493 -1.350 1.121 RESID 80 (W): 1.678 -0.080 ----- -1.006 -3.389 -0.168 RESID 81 (V): 1.376 0.424 ----- -5.129 -1.814 -0.761 RESID 82 (R): -0.770 0.539 ----- -1.069 -0.297 -1.393 RESID 83 (Q): -0.325 0.264 ----- -2.851 0.362 0.327 RESID 84 (E): 0.242 0.137 ----- -0.985 -0.475 -0.366 RESID 85 (M): -3.022 0.320 ----- -4.093 0.861 0.402 RESID 86 (N): 2.397 0.061 ----- 0.301 -0.819 0.898 RESID 87 (K): -0.203 0.200 ----- -0.883 -1.289 -0.391 RESID 88 (D): 2.231 0.063 ----- -0.202 -1.103 -0.652 RESID 89 (L): 2.384 0.547 ----- -1.409 -1.177 1.497 RESID 90 (E): 1.952 -0.084 ----- 0.532 -1.170 0.514 RESID 91 (E): -0.916 -0.020 ----- -0.650 -1.330 -0.615 RESID 92 (V): 6.445 -0.110 ----- -0.432 -2.891 0.136 RESID 93 (K): 3.064 -0.375 ----- 1.224 -0.654 1.401 RESID 94 (Q): -0.073 -0.202 ----- 0.116 -0.923 -0.318 RESID 95 (K): 0.256 -0.115 ----- -1.098 -1.462 -0.025 RESID 96 (V): -6.482 0.653 ----- -4.198 0.270 0.187 RESID 97 (Q): 1.583 0.007 ----- 0.475 -1.813 -0.895 RESID 98 (P): ----- ----- ----- 2.140 -2.019 ----- RESID 99 (Y): 0.464 0.278 ----- -0.032 0.374 -1.052 RESID 100 (L): -1.229 -0.640 ----- 2.135 -1.657 -0.694 RESID 101 (D): 1.245 -0.807 ----- 3.454 -0.950 0.342 RESID 102 (E): 0.285 0.266 ----- 0.293 2.294 -0.274 RESID 103 (F): 3.642 0.235 ----- -3.274 0.548 0.855 RESID 104 (Q): 4.262 0.154 ----- -3.323 0.973 -0.668 RESID 105 (K): -1.162 0.103 ----- -2.102 -0.185 -0.402 RESID 106 (K): -2.409 0.028 ----- -1.562 0.260 -0.238 RESID 107 (W): -0.746 0.038 ----- -5.192 -1.026 0.703 RESID 108 (K): 0.525 0.687 ----- -0.803 -1.642 -0.447 RESID 109 (E): 0.451 -0.112 ----- -0.846 -0.153 0.274 RESID 110 (D): 1.564 -0.134 ----- 0.344 -0.573 -0.217 RESID 111 (V): 6.658 ----- ----- 0.132 -0.120 1.670 RESID 112 (E): -0.937 0.204 ----- -0.985 -1.441 0.011 RESID 113 (L): 2.432 0.604 ----- -4.003 0.292 0.502 RESID 114 (Y): 0.075 0.511 ----- -4.603 -0.306 0.369 RESID 115 (R): 0.620 1.259 ----- -3.329 1.317 -0.229 RESID 116 (Q): -0.794 0.492 ----- -1.002 -0.088 0.661 RESID 117 (K): 0.357 0.364 ----- -1.357 0.446 0.167 RESID 118 (A): 1.337 0.186 ----- -1.353 -0.883 0.253 RESID 119 (S): 1.173 -0.614 ----- 1.692 -0.754 0.417 RESID 120 (P): ----- ----- ----- 0.019 -0.685 ----- RESID 121 (Q): -6.658 0.356 ----- -3.243 0.663 -0.206 RESID 122 (G): 2.612 ----- ----- -2.142 ----- -0.275 RESID 123 (A): -0.423 -0.058 ----- -2.568 -0.199 -0.002 RESID 124 (E): 1.879 0.112 ----- -1.906 -0.172 0.814 RESID 125 (L): -0.026 0.148 ----- -2.724 -0.019 -0.643 RESID 126 (Q): 4.618 0.039 ----- -1.871 -0.010 -0.180 RESID 127 (E): -0.375 0.325 ----- -1.392 -1.398 0.363 RESID 128 (S): 1.740 -0.121 ----- -3.905 0.715 0.081 RESID 129 (A): 9.970 ----- ----- 0.344 -0.241 0.139 RESID 130 (R): 2.015 -0.271 ----- -0.921 -0.213 0.627 RESID 131 (Q): -1.125 -0.152 ----- 0.350 -0.686 0.020 RESID 132 (K): 0.459 -0.334 ----- -0.078 -1.290 -0.363 RESID 133 (L): 2.238 -0.309 ----- 0.004 -2.796 0.830 RESID 134 (Q): 2.747 -0.362 ----- 1.879 1.623 -0.197 RESID 135 (E): 1.120 -0.019 ----- -1.543 -0.042 -0.474 RESID 136 (L): -0.627 -0.166 ----- 0.260 -1.804 0.240 RESID 137 (Q): 3.311 0.056 ----- 0.138 -0.744 -0.725 RESID 138 (G): 1.816 ----- ----- -1.183 ----- -0.323 RESID 139 (R): -3.086 -0.163 ----- 0.535 -2.717 0.291 RESID 140 (L): 4.324 0.158 ----- 1.588 0.579 -0.406 RESID 141 (S): 5.050 0.129 ----- -2.417 -0.199 0.215 RESID 142 (P): ----- ----- ----- -0.289 -0.233 ----- RESID 143 (V): -0.646 0.142 ----- -0.565 1.202 -0.158 RESID 144 (A): 3.788 0.234 ----- -0.955 0.122 0.267 RESID 145 (E): 0.908 -0.042 ----- -0.066 -0.480 0.933 RESID 146 (E): 0.139 0.004 ----- -0.149 -0.598 -0.281 RESID 147 (F): -3.786 0.340 ----- -1.628 1.373 0.287 RESID 148 (R): 0.914 0.593 ----- -2.342 0.536 0.001 RESID 149 (D): -0.141 -0.109 ----- -2.485 0.128 -0.274 RESID 150 (R): 5.810 -0.105 ----- -0.900 0.666 -0.158 RESID 152 (R): ----- ----- ----- -3.625 -0.149 ----- RESID 153 (T): 3.578 0.370 ----- -5.258 1.094 0.159 RESID 154 (H): 5.475 0.445 ----- -2.229 0.966 -0.172 RESID 155 (V): 2.638 0.621 ----- -3.486 1.147 0.653 RESID 156 (D): 0.398 0.129 ----- -0.026 -0.548 -0.498 RESID 157 (S): -0.194 0.080 ----- -0.440 -0.746 0.806 RESID 158 (L): 0.639 0.254 ----- -1.132 -1.121 -0.034 RESID 159 (R): 3.400 0.416 ----- -2.203 -1.284 0.591 RESID 160 (T): 0.428 -0.200 ----- -1.053 0.354 0.618 RESID 161 (Q): 5.157 -0.116 ----- -1.081 -2.792 0.101 RESID 162 (L): -5.998 -0.636 ----- 1.173 -0.157 0.284 RESID 163 (A): -1.244 0.148 ----- -0.178 -1.106 -0.832 RESID 164 (P): ----- ----- ----- -2.683 0.359 ----- RESID 165 (H): 2.672 0.242 ----- -3.464 -0.964 0.084 RESID 166 (S): 2.010 0.643 ----- -0.424 0.317 0.234 RESID 167 (E): -0.151 -0.115 ----- 3.780 1.504 0.010 RESID 168 (Q): 1.378 0.226 ----- -3.814 -0.679 0.275 RESID 170 (R): ----- ----- ----- -0.729 -1.132 ----- RESID 171 (E): -1.142 -0.066 ----- -1.937 -0.276 -0.055 RESID 172 (S): -0.430 0.080 ----- -4.244 0.489 -0.408 RESID 173 (L): 2.613 0.274 ----- -2.986 0.071 0.492 RESID 174 (A): 5.295 0.474 ----- 0.625 -0.828 0.776 RESID 175 (Q): -0.841 0.062 ----- 0.384 -1.272 0.548 RESID 176 (R): -1.962 0.314 ----- -3.135 -0.937 -0.225 RESID 177 (L): -0.555 0.271 ----- -1.030 -0.826 0.848 RESID 178 (A): -0.193 -0.047 ----- -0.123 -1.080 1.060 RESID 179 (E): -1.838 0.102 ----- -2.314 -0.723 -0.325 RESID 180 (L): -0.788 0.326 ----- -2.153 -0.462 0.128 RESID 181 (K): -0.773 0.594 ----- 3.588 -0.650 -0.271 RESID 182 (S): -0.293 0.082 ----- -2.027 -0.772 -0.047 RESID 183 (N): 9.297 -0.523 ----- 3.255 -0.241 0.596 RESID 184 (P): ----- ----- ----- 0.154 0.311 ----- RESID 185 (T): -6.051 0.176 ----- -4.289 -0.374 -0.750 RESID 186 (L): 3.722 -0.091 ----- -0.217 -2.181 0.132 RESID 187 (N): -2.493 -0.417 ----- -0.046 -2.108 -0.071 RESID 188 (E): 0.355 -0.386 ----- 5.300 2.800 -0.701 RESID 189 (Y): -1.017 -0.135 ----- -0.906 -1.013 0.725 RESID 190 (H): -2.776 0.038 ----- 0.364 1.689 -0.115 RESID 191 (S): 0.174 -0.228 ----- -1.747 -0.412 0.006 RESID 192 (S): 2.255 0.068 ----- 0.188 -1.393 -0.266 RESID 193 (A): 3.627 0.049 ----- -0.748 -0.124 -0.138 RESID 194 (K): 5.920 -0.180 ----- -0.107 -0.252 -0.067 RESID 195 (S): -0.165 -0.366 ----- 1.373 0.471 -0.158 RESID 196 (H): -1.724 -0.236 ----- -2.596 -1.531 -0.477 RESID 197 (L): -3.242 0.207 ----- -4.310 -1.819 -0.383 RESID 198 (K): -0.889 0.108 ----- -1.491 0.260 -0.732 RESID 199 (S): -1.764 0.576 ----- 1.455 1.120 0.507 RESID 200 (L): 1.917 0.099 ----- -2.284 -0.720 -0.086 RESID 201 (G): 3.766 ----- ----- -2.087 ----- 0.450 RESID 202 (E): 7.246 -0.022 ----- -1.442 2.915 -0.109 RESID 203 (K): ----- ----- ----- 0.957 -0.825 ----- RESID 204 (A): 3.847 -0.300 ----- 1.463 -2.668 1.100 RESID 205 (R): 1.468 0.017 ----- 0.674 -0.927 -0.205 RESID 206 (P): ----- ----- ----- -1.267 1.329 ----- RESID 207 (A): 1.356 -0.081 ----- -1.774 -1.563 -0.065 RESID 208 (L): 0.300 0.184 ----- -1.459 -1.521 0.353 RESID 209 (E): 0.908 0.224 ----- -3.089 0.695 -0.229 RESID 210 (D): 1.975 -0.252 ----- -1.852 -3.536 0.297 RESID 211 (L): 2.160 0.060 ----- 0.354 -2.156 1.069 RESID 212 (R): -1.121 0.334 ----- -2.035 -0.466 -0.256 RESID 213 (H): ----- ----- ----- -2.910 1.950 ----- RESID 214 (S): 1.859 -0.005 ----- 1.275 -0.551 0.566 RESID 215 (L): 7.588 0.555 ----- -0.587 -0.901 0.146 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 200 Average Difference: -0.870 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 204 Average Difference: -0.098 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.204 ppm Count: 212 Average Difference: 1.151 +/- 1.883 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 205 Average Difference: 0.444 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 200 Average Difference: -0.117 +/- 0.582 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 122.433 -0.755 RESID 2 (E): HA 4.488 4.488 4.366 0.122 RESID 2 (E): CA 56.418 56.418 55.633 0.785 RESID 2 (E): CB 29.014 29.014 30.500 -1.486 RESID 2 (E): H 8.276 8.276 8.370 -0.094 RESID 3 (P): CA 62.923 62.923 63.901 -0.979 RESID 3 (P): CB 31.547 31.547 31.971 -0.423 RESID 4 (Q): N 121.147 121.147 119.418 1.729 RESID 4 (Q): HA 4.349 4.349 4.375 -0.026 RESID 4 (Q): CA 55.450 55.450 56.198 -0.748 RESID 4 (Q): CB 28.854 28.854 29.585 -0.731 RESID 4 (Q): H 8.500 8.500 8.160 0.340 RESID 5 (S): N 117.429 117.429 113.182 4.247 RESID 5 (S): HA 4.329 4.329 3.381 0.948 RESID 5 (S): CA 58.100 58.100 57.383 0.717 RESID 5 (S): CB 63.485 63.485 63.084 0.401 RESID 5 (S): H 8.370 8.370 8.223 0.147 RESID 6 (Q): N 123.803 123.803 120.795 3.008 RESID 6 (Q): CA 56.330 56.330 58.265 -1.935 RESID 6 (Q): CB 28.800 28.800 28.834 -0.034 RESID 6 (Q): H 8.620 8.620 8.117 0.503 RESID 7 (W): N 119.022 119.022 118.623 0.399 RESID 7 (W): HA 4.394 4.394 4.406 -0.012 RESID 7 (W): CA 59.800 59.800 59.809 -0.009 RESID 7 (W): CB 27.800 27.800 27.856 -0.056 RESID 7 (W): H 7.970 7.970 8.393 -0.423 RESID 8 (D): N 121.678 121.678 119.511 2.167 RESID 8 (D): HA 4.409 4.409 4.156 0.253 RESID 8 (D): CA 56.912 56.912 57.259 -0.347 RESID 8 (D): CB 38.400 38.400 39.772 -1.371 RESID 8 (D): H 8.440 8.440 7.547 0.893 RESID 9 (K): N 120.616 120.616 120.690 -0.074 RESID 9 (K): HA 4.090 4.090 4.116 -0.026 RESID 9 (K): CA 58.277 58.277 58.566 -0.289 RESID 9 (K): CB 31.550 31.550 32.036 -0.486 RESID 9 (K): H 7.830 7.830 7.189 0.641 RESID 10 (V): N 118.491 118.491 115.437 3.054 RESID 10 (V): HA 3.830 3.830 4.147 -0.317 RESID 10 (V): CA 65.630 65.630 66.766 -1.136 RESID 10 (V): CB 31.300 31.300 31.282 0.018 RESID 10 (V): H 7.160 7.160 8.166 -1.006 RESID 11 (K): N 122.210 122.210 119.105 3.105 RESID 11 (K): HA 3.880 3.880 3.836 0.044 RESID 11 (K): CA 59.460 59.460 59.327 0.133 RESID 11 (K): CB 31.200 31.200 31.975 -0.775 RESID 11 (K): H 8.660 8.660 7.696 0.964 RESID 12 (D): N 119.553 119.553 120.570 -1.017 RESID 12 (D): HA 4.140 4.140 4.397 -0.257 RESID 12 (D): CA 57.381 57.381 56.971 0.410 RESID 12 (D): CB 39.800 39.800 40.760 -0.960 RESID 12 (D): H 7.790 7.790 7.768 0.022 RESID 13 (F): N 116.500 116.500 118.997 -2.497 RESID 13 (F): HA 4.690 4.690 4.242 0.448 RESID 13 (F): CA 58.662 58.662 60.308 -1.646 RESID 13 (F): CB 38.700 38.700 37.986 0.714 RESID 13 (F): H 7.680 7.680 7.681 -0.001 RESID 14 (A): N 122.209 122.209 122.557 -0.348 RESID 14 (A): HA 4.008 4.008 3.602 0.406 RESID 14 (A): CA 54.550 54.550 54.732 -0.182 RESID 14 (A): CB 17.250 17.250 17.990 -0.740 RESID 14 (A): H 8.760 8.760 7.342 1.418 RESID 15 (N): N 119.553 119.553 115.167 4.386 RESID 15 (N): HA 4.520 4.520 4.353 0.167 RESID 15 (N): CA 56.084 56.084 55.234 0.850 RESID 15 (N): CB 38.544 38.544 38.369 0.175 RESID 15 (N): H 8.930 8.930 7.530 1.400 RESID 16 (V): N 116.897 116.897 121.780 -4.883 RESID 16 (V): HA 3.590 3.590 3.606 -0.016 RESID 16 (V): CA 64.600 64.600 67.610 -3.010 RESID 16 (V): CB 31.800 31.800 31.557 0.243 RESID 16 (V): H 7.870 7.870 7.443 0.427 RESID 17 (Y): N 112.116 112.116 118.113 -5.997 RESID 17 (Y): HA 4.751 4.751 4.309 0.442 RESID 17 (Y): CA 59.040 59.040 60.821 -1.781 RESID 17 (Y): CB 39.060 39.060 37.175 1.885 RESID 17 (Y): H 8.000 8.000 8.223 -0.223 RESID 18 (V): N 114.241 114.241 120.535 -6.294 RESID 18 (V): HA 4.220 4.220 3.404 0.816 RESID 18 (V): CA 63.520 63.520 66.594 -3.074 RESID 18 (V): CB 31.128 31.128 31.369 -0.241 RESID 18 (V): H 7.600 7.600 6.779 0.821 RESID 19 (D): N 123.272 123.272 120.132 3.140 RESID 19 (D): HA 4.523 4.523 4.361 0.162 RESID 19 (D): CA 56.445 56.445 57.690 -1.245 RESID 19 (D): CB 38.700 38.700 40.923 -2.224 RESID 19 (D): H 8.890 8.890 8.138 0.752 RESID 20 (A): N 118.491 118.491 122.760 -4.269 RESID 20 (A): HA 4.230 4.230 4.191 0.039 RESID 20 (A): CA 54.100 54.100 55.334 -1.234 RESID 20 (A): CB 18.760 18.760 18.890 -0.130 RESID 20 (A): H 6.630 6.630 7.597 -0.967 RESID 21 (V): N 116.897 116.897 116.782 0.115 RESID 21 (V): HA 3.664 3.664 3.757 -0.093 RESID 21 (V): CA 66.200 66.200 65.701 0.499 RESID 21 (V): CB 30.460 30.460 31.543 -1.083 RESID 21 (V): H 7.410 7.410 7.696 -0.286 RESID 22 (K): N 121.147 121.147 120.173 0.974 RESID 22 (K): HA 4.222 4.222 4.047 0.175 RESID 22 (K): CA 59.300 59.300 59.170 0.130 RESID 22 (K): CB 31.100 31.100 31.997 -0.897 RESID 22 (K): H 8.180 8.180 8.155 0.025 RESID 23 (D): N 121.278 121.278 119.182 2.096 RESID 23 (D): HA 4.566 4.566 4.475 0.091 RESID 23 (D): CA 56.300 56.300 56.862 -0.562 RESID 23 (D): CB 38.800 38.800 40.560 -1.760 RESID 23 (D): H 8.860 8.860 7.842 1.018 RESID 24 (S): N 118.491 118.491 115.028 3.463 RESID 24 (S): HA 4.132 4.132 3.743 0.389 RESID 24 (S): CA 61.600 61.600 60.821 0.779 RESID 24 (S): CB 62.442 62.442 62.336 0.106 RESID 24 (S): H 7.950 7.950 8.008 -0.059 RESID 25 (G): N 108.377 108.377 110.892 -2.515 RESID 25 (G): CA 44.400 44.400 46.729 -2.329 RESID 25 (G): H 7.560 7.560 7.728 -0.168 RESID 26 (R): N 124.240 124.240 121.356 2.884 RESID 26 (R): HA 4.303 4.303 4.156 0.147 RESID 26 (R): CA 54.000 54.000 58.425 -4.426 RESID 26 (R): CB 28.240 28.240 29.890 -1.650 RESID 26 (R): H 8.200 8.200 7.742 0.458 RESID 27 (D): N 121.678 121.678 118.252 3.426 RESID 27 (D): HA 4.211 4.211 4.555 -0.344 RESID 27 (D): CA 58.380 58.380 57.132 1.248 RESID 27 (D): CB 40.400 40.400 41.634 -1.234 RESID 27 (D): H 7.880 7.880 7.705 0.175 RESID 28 (Y): N 121.440 121.440 121.338 0.102 RESID 28 (Y): HA 4.480 4.480 4.273 0.207 RESID 28 (Y): CA 57.800 57.800 60.478 -2.678 RESID 28 (Y): CB 38.322 38.322 38.697 -0.375 RESID 28 (Y): H 8.020 8.020 8.298 -0.278 RESID 29 (V): N 123.272 123.272 118.610 4.662 RESID 29 (V): HA 4.040 4.040 3.598 0.442 RESID 29 (V): CA 66.400 66.400 64.589 1.811 RESID 29 (V): CB 30.500 30.500 31.040 -0.540 RESID 29 (V): H 8.280 8.280 8.213 0.067 RESID 30 (S): N 117.429 117.429 116.156 1.273 RESID 30 (S): HA 4.000 4.000 4.043 -0.043 RESID 30 (S): CA 61.070 61.070 61.958 -0.888 RESID 30 (S): CB 62.000 62.000 62.903 -0.903 RESID 30 (S): H 8.930 8.930 7.613 1.317 RESID 31 (Q): N 121.147 121.147 121.064 0.083 RESID 31 (Q): HA 4.136 4.136 4.042 0.094 RESID 31 (Q): CA 58.210 58.210 58.344 -0.134 RESID 31 (Q): CB 27.600 27.600 28.374 -0.774 RESID 31 (Q): H 7.740 7.740 7.385 0.355 RESID 32 (F): N 117.429 117.429 119.819 -2.390 RESID 32 (F): HA 4.020 4.020 3.920 0.100 RESID 32 (F): CA 60.600 60.600 61.195 -0.595 RESID 32 (F): CB 36.896 36.896 38.613 -1.717 RESID 32 (F): H 7.200 7.200 7.556 -0.356 RESID 33 (E): N 122.210 122.210 117.902 4.308 RESID 33 (E): HA 4.769 4.769 3.506 1.263 RESID 33 (E): CA 59.220 59.220 58.817 0.403 RESID 33 (E): CB 29.240 29.240 29.075 0.165 RESID 33 (E): H 8.160 8.160 7.622 0.538 RESID 34 (S): N 109.991 109.991 113.583 -3.592 RESID 34 (S): HA 4.309 4.309 4.244 0.065 RESID 34 (S): CA 58.240 58.240 60.943 -2.703 RESID 34 (S): CB 63.260 63.260 62.708 0.552 RESID 34 (S): H 7.890 7.890 7.372 0.518 RESID 35 (S): N 120.085 120.085 118.838 1.247 RESID 35 (S): HA 4.354 4.354 4.054 0.300 RESID 35 (S): CA 58.100 58.100 61.915 -3.815 RESID 35 (S): CB 64.398 64.398 62.811 1.587 RESID 35 (S): H 7.420 7.420 8.217 -0.797 RESID 36 (S): N 116.130 116.130 118.555 -2.425 RESID 36 (S): HA 4.350 4.350 4.041 0.309 RESID 36 (S): CA 58.600 58.600 61.914 -3.314 RESID 36 (S): CB 63.370 63.370 62.788 0.582 RESID 36 (S): H 8.100 8.100 7.488 0.612 RESID 37 (L): N 121.678 121.678 121.478 0.200 RESID 37 (L): HA 4.222 4.222 4.070 0.152 RESID 37 (L): CA 56.400 56.400 56.995 -0.595 RESID 37 (L): CB 41.200 41.200 41.782 -0.582 RESID 37 (L): H 8.290 8.290 7.370 0.920 RESID 38 (G): N 108.400 108.400 105.597 2.803 RESID 38 (G): CA 46.220 46.220 46.517 -0.297 RESID 38 (G): H 7.280 7.280 8.015 -0.735 RESID 39 (Q): N 120.920 120.920 122.618 -1.698 RESID 39 (Q): HA 4.092 4.092 3.953 0.139 RESID 39 (Q): CA 57.423 57.423 58.702 -1.278 RESID 39 (Q): CB 28.847 28.847 28.327 0.520 RESID 39 (Q): H 8.360 8.360 7.894 0.466 RESID 40 (Q): N 118.648 118.648 119.116 -0.468 RESID 40 (Q): HA 4.040 4.040 4.034 0.006 RESID 40 (Q): CA 57.471 57.471 58.564 -1.093 RESID 40 (Q): CB 28.777 28.777 28.372 0.405 RESID 40 (Q): H 7.630 7.630 7.655 -0.025 RESID 41 (L): N 116.800 116.800 121.976 -5.176 RESID 41 (L): HA 4.222 4.222 3.985 0.237 RESID 41 (L): CA 55.400 55.400 58.173 -2.773 RESID 41 (L): CB 41.754 41.754 42.097 -0.343 RESID 41 (L): H 8.010 8.010 7.803 0.207 RESID 42 (N): N 115.840 115.840 117.264 -1.424 RESID 42 (N): HA 4.485 4.485 4.393 0.092 RESID 42 (N): CA 53.500 53.500 56.283 -2.783 RESID 42 (N): CB 37.000 37.000 38.671 -1.671 RESID 42 (N): H 7.840 7.840 7.786 0.054 RESID 43 (L): N 118.490 118.490 120.913 -2.423 RESID 43 (L): HA 4.480 4.480 4.078 0.402 RESID 43 (L): CA 55.502 55.502 57.536 -2.034 RESID 43 (L): CB 41.200 41.200 41.139 0.061 RESID 43 (L): H 9.670 9.670 8.085 1.585 RESID 44 (N): N 119.553 119.553 118.074 1.479 RESID 44 (N): HA 4.520 4.520 4.610 -0.090 RESID 44 (N): CA 52.770 52.770 56.334 -3.564 RESID 44 (N): CB 36.200 36.200 38.497 -2.297 RESID 44 (N): H 8.950 8.950 8.038 0.912 RESID 45 (L): N 119.553 119.553 118.554 0.999 RESID 45 (L): HA 4.048 4.048 4.189 -0.141 RESID 45 (L): CA 55.569 55.569 57.894 -2.325 RESID 45 (L): CB 41.250 41.250 41.542 -0.292 RESID 45 (L): H 8.970 8.970 7.564 1.406 RESID 46 (L): N 116.900 116.900 119.005 -2.105 RESID 46 (L): HA 4.351 4.351 4.253 0.098 RESID 46 (L): CA 54.684 54.684 57.699 -3.015 RESID 46 (L): CB 39.800 39.800 42.196 -2.396 RESID 46 (L): H 8.450 8.450 7.132 1.318 RESID 47 (E): N 122.741 122.741 118.906 3.835 RESID 47 (E): HA 4.018 4.018 4.011 0.007 RESID 47 (E): CA 58.280 58.280 59.402 -1.122 RESID 47 (E): CB 28.800 28.800 29.088 -0.288 RESID 47 (E): H 7.490 7.490 8.244 -0.754 RESID 48 (N): N 117.200 117.200 118.451 -1.251 RESID 48 (N): HA 4.300 4.300 4.606 -0.306 RESID 48 (N): CA 53.550 53.550 56.226 -2.676 RESID 48 (N): CB 38.490 38.490 38.693 -0.203 RESID 48 (N): H 8.450 8.450 8.620 -0.170 RESID 49 (W): N 119.320 119.320 120.293 -0.973 RESID 49 (W): HA 4.300 4.300 4.567 -0.267 RESID 49 (W): CA 56.200 56.200 58.700 -2.500 RESID 49 (W): CB 27.800 27.800 30.068 -2.268 RESID 49 (W): H 8.050 8.050 7.719 0.331 RESID 50 (D): N 124.860 124.860 118.410 6.450 RESID 50 (D): HA 4.690 4.690 4.596 0.094 RESID 50 (D): CA 54.180 54.180 57.127 -2.947 RESID 50 (D): CB 40.318 40.318 41.895 -1.577 RESID 50 (D): H 8.470 8.470 7.731 0.739 RESID 51 (T): N 114.240 114.240 110.806 3.434 RESID 51 (T): HA 4.250 4.250 4.381 -0.131 RESID 51 (T): CA 61.800 61.800 62.067 -0.267 RESID 51 (T): CB 69.000 69.000 70.749 -1.749 RESID 51 (T): H 7.920 7.920 8.481 -0.561 RESID 52 (L): N 124.335 124.335 118.528 5.807 RESID 52 (L): HA 4.261 4.261 4.809 -0.548 RESID 52 (L): CA 54.800 54.800 53.541 1.259 RESID 52 (L): CB 41.200 41.200 44.602 -3.402 RESID 52 (L): H 8.000 8.000 7.557 0.443 RESID 53 (G): N 109.991 109.991 110.020 -0.029 RESID 53 (G): CA 44.700 44.700 46.863 -2.163 RESID 53 (G): H 8.450 8.450 8.779 -0.329 RESID 54 (S): N 113.710 113.710 116.220 -2.510 RESID 54 (S): HA 4.480 4.480 4.286 0.194 RESID 54 (S): CA 57.300 57.300 59.632 -2.332 RESID 54 (S): CB 63.100 63.100 63.748 -0.648 RESID 54 (S): H 8.060 8.060 8.179 -0.119 RESID 55 (T): N 116.897 116.897 117.969 -1.072 RESID 55 (T): HA 4.044 4.044 4.619 -0.575 RESID 55 (T): CA 61.700 61.700 60.985 0.715 RESID 55 (T): CB 69.800 69.800 71.003 -1.203 RESID 55 (T): H 8.210 8.210 7.787 0.423 RESID 56 (V): N 123.300 123.300 115.740 7.560 RESID 56 (V): HA 3.793 3.793 4.415 -0.622 RESID 56 (V): CA 66.384 66.384 62.301 4.083 RESID 56 (V): CB 30.268 30.268 31.295 -1.027 RESID 56 (V): H 8.280 8.280 8.132 0.148 RESID 57 (S): N 117.429 117.429 117.885 -0.456 RESID 57 (S): HA 4.136 4.136 4.483 -0.347 RESID 57 (S): CA 61.100 61.100 59.963 1.137 RESID 57 (S): CB 62.800 62.800 63.611 -0.811 RESID 57 (S): H 7.850 7.850 8.317 -0.467 RESID 58 (Q): N 128.580 128.580 117.193 11.387 RESID 58 (Q): HA 4.260 4.260 4.400 -0.140 RESID 58 (Q): CA 56.642 56.642 56.509 0.133 RESID 58 (Q): CB 29.023 29.023 28.789 0.234 RESID 58 (Q): H 7.990 7.990 8.039 -0.049 RESID 59 (L): N 122.210 122.210 120.263 1.947 RESID 59 (L): HA 4.310 4.310 3.894 0.416 RESID 59 (L): CA 55.300 55.300 58.603 -3.303 RESID 59 (L): CB 41.160 41.160 40.918 0.242 RESID 59 (L): H 8.050 8.050 8.103 -0.053 RESID 60 (Q): N 120.085 120.085 118.831 1.254 RESID 60 (Q): HA 4.222 4.222 4.165 0.057 RESID 60 (Q): CA 55.960 55.960 59.102 -3.142 RESID 60 (Q): CB 27.900 27.900 27.996 -0.096 RESID 60 (Q): H 8.210 8.210 8.568 -0.358 RESID 61 (E): N 120.920 120.920 118.444 2.476 RESID 61 (E): HA 4.216 4.216 3.990 0.226 RESID 61 (E): CA 56.900 56.900 59.391 -2.491 RESID 61 (E): CB 28.500 28.500 29.280 -0.780 RESID 61 (E): H 8.590 8.590 8.671 -0.081 RESID 62 (R): N 118.833 118.833 118.005 0.828 RESID 62 (R): HA 4.161 4.161 4.210 -0.049 RESID 62 (R): CA 58.030 58.030 58.156 -0.126 RESID 62 (R): CB 29.400 29.400 30.374 -0.974 RESID 62 (R): H 7.680 7.680 8.279 -0.599 RESID 63 (L): N 118.790 118.790 120.703 -1.913 RESID 63 (L): HA 4.100 4.100 4.060 0.040 RESID 63 (L): CA 56.360 56.360 57.485 -1.125 RESID 63 (L): CB 41.130 41.130 41.352 -0.222 RESID 63 (L): H 8.320 8.320 7.710 0.610 RESID 64 (G): N 104.679 104.679 108.094 -3.415 RESID 64 (G): CA 44.145 44.145 48.043 -3.898 RESID 64 (G): H 7.220 7.220 8.330 -1.110 RESID 65 (P): CA 62.817 62.817 64.819 -2.002 RESID 65 (P): CB 31.290 31.290 31.414 -0.124 RESID 66 (L): N 124.866 124.866 120.813 4.053 RESID 66 (L): HA 4.609 4.609 4.216 0.393 RESID 66 (L): CA 52.900 52.900 58.593 -5.693 RESID 66 (L): CB 43.200 43.200 40.953 2.247 RESID 66 (L): H 8.550 8.550 7.981 0.569 RESID 67 (T): N 112.116 112.116 112.996 -0.880 RESID 67 (T): HA 4.824 4.824 4.435 0.389 RESID 67 (T): CA 59.240 59.240 66.045 -6.805 RESID 67 (T): CB 71.550 71.550 69.002 2.548 RESID 67 (T): H 7.650 7.650 7.892 -0.242 RESID 68 (R): N 120.085 120.085 120.030 0.055 RESID 68 (R): HA 4.230 4.230 3.987 0.243 RESID 68 (R): CA 58.600 58.600 59.264 -0.664 RESID 68 (R): CB 28.900 28.900 30.063 -1.163 RESID 68 (R): H 8.950 8.950 7.548 1.402 RESID 69 (D): N 116.366 116.366 120.175 -3.809 RESID 69 (D): HA 4.249 4.249 4.332 -0.083 RESID 69 (D): CA 56.100 56.100 58.783 -2.683 RESID 69 (D): CB 39.550 39.550 40.813 -1.263 RESID 69 (D): H 8.100 8.100 7.805 0.295 RESID 70 (F): N 119.553 119.553 118.713 0.840 RESID 70 (F): HA 4.090 4.090 3.842 0.248 RESID 70 (F): CA 60.700 60.700 59.413 1.287 RESID 70 (F): CB 38.100 38.100 37.628 0.472 RESID 70 (F): H 7.420 7.420 7.244 0.176 RESID 71 (W): N 120.085 120.085 122.196 -2.111 RESID 71 (W): HA 4.044 4.044 3.281 0.763 RESID 71 (W): CA 58.100 58.100 61.418 -3.318 RESID 71 (W): CB 28.100 28.100 28.772 -0.672 RESID 71 (W): H 6.950 6.950 7.039 -0.089 RESID 72 (D): N 121.450 121.450 117.866 3.584 RESID 72 (D): HA 4.310 4.310 3.393 0.917 RESID 72 (D): CA 55.350 55.350 56.459 -1.109 RESID 72 (D): CB 40.000 40.000 40.299 -0.299 RESID 72 (D): H 8.350 8.350 7.800 0.550 RESID 73 (N): N 117.200 117.200 118.505 -1.305 RESID 73 (N): HA 4.220 4.220 4.370 -0.150 RESID 73 (N): CA 54.500 54.500 56.462 -1.962 RESID 73 (N): CB 40.000 40.000 38.839 1.161 RESID 73 (N): H 7.700 7.700 7.766 -0.066 RESID 74 (L): N 123.600 123.600 119.951 3.649 RESID 74 (L): HA 4.350 4.350 4.424 -0.074 RESID 74 (L): CA 54.700 54.700 57.669 -2.969 RESID 74 (L): CB 41.400 41.400 42.230 -0.830 RESID 74 (L): H 8.330 8.330 8.392 -0.062 RESID 75 (E): N 121.400 121.400 120.699 0.701 RESID 75 (E): HA 4.000 4.000 3.785 0.215 RESID 75 (E): CA 58.200 58.200 59.115 -0.916 RESID 75 (E): CB 28.400 28.400 28.723 -0.323 RESID 75 (E): H 8.600 8.600 8.353 0.247 RESID 76 (K): N 118.000 118.000 118.773 -0.773 RESID 76 (K): HA 4.117 4.117 4.098 0.019 RESID 76 (K): CA 58.400 58.400 59.031 -0.631 RESID 76 (K): CB 32.480 32.480 32.464 0.016 RESID 76 (K): H 7.690 7.690 7.363 0.327 RESID 77 (E): N 115.835 115.835 119.050 -3.215 RESID 77 (E): HA 4.310 4.310 3.987 0.323 RESID 77 (E): CA 54.785 54.785 60.161 -5.376 RESID 77 (E): CB 28.355 28.355 29.433 -1.078 RESID 77 (E): H 8.290 8.290 7.779 0.511 RESID 78 (T): N 120.300 120.300 112.473 7.827 RESID 78 (T): HA 4.410 4.410 3.909 0.501 RESID 78 (T): CA 68.100 68.100 66.469 1.631 RESID 78 (T): CB 69.451 69.451 68.673 0.778 RESID 78 (T): H 7.490 7.490 8.269 -0.779 RESID 79 (D): N 120.085 120.085 121.896 -1.811 RESID 79 (D): HA 4.480 4.480 4.360 0.120 RESID 79 (D): CA 57.426 57.426 57.271 0.155 RESID 79 (D): CB 39.240 39.240 40.769 -1.529 RESID 79 (D): H 8.880 8.880 7.753 1.127 RESID 80 (W): N 123.803 123.803 121.898 1.905 RESID 80 (W): HA 4.280 4.280 4.357 -0.077 RESID 80 (W): CA 60.660 60.660 61.682 -1.022 RESID 80 (W): CB 27.000 27.000 30.412 -3.412 RESID 80 (W): H 7.760 7.760 7.946 -0.186 RESID 81 (V): N 118.790 118.790 117.396 1.394 RESID 81 (V): HA 4.280 4.280 3.877 0.403 RESID 81 (V): CA 61.200 61.200 66.336 -5.136 RESID 81 (V): CB 29.900 29.900 31.736 -1.836 RESID 81 (V): H 8.160 8.160 8.959 -0.799 RESID 82 (R): N 119.190 119.190 119.998 -0.808 RESID 82 (R): HA 4.480 4.480 3.956 0.524 RESID 82 (R): CA 58.400 58.400 59.493 -1.093 RESID 82 (R): CB 29.800 29.800 30.112 -0.312 RESID 82 (R): H 7.100 7.100 8.422 -1.322 RESID 83 (Q): N 117.960 117.960 118.229 -0.269 RESID 83 (Q): HA 4.222 4.222 3.956 0.266 RESID 83 (Q): CA 55.600 55.600 58.474 -2.874 RESID 83 (Q): CB 28.550 28.550 28.207 0.342 RESID 83 (Q): H 8.050 8.050 7.726 0.324 RESID 84 (E): N 119.022 119.022 118.348 0.674 RESID 84 (E): HA 4.100 4.100 3.936 0.164 RESID 84 (E): CA 57.300 57.300 58.266 -0.966 RESID 84 (E): CB 28.600 28.600 29.131 -0.531 RESID 84 (E): H 7.920 7.920 8.389 -0.469 RESID 85 (M): N 117.565 117.565 120.624 -3.059 RESID 85 (M): HA 4.265 4.265 3.975 0.290 RESID 85 (M): CA 55.020 55.020 59.326 -4.306 RESID 85 (M): CB 33.000 33.000 32.197 0.803 RESID 85 (M): H 8.230 8.230 7.921 0.309 RESID 86 (N): N 119.022 119.022 116.392 2.630 RESID 86 (N): HA 4.570 4.570 4.495 0.075 RESID 86 (N): CA 56.000 56.000 56.136 -0.137 RESID 86 (N): CB 37.700 37.700 38.388 -0.688 RESID 86 (N): H 8.600 8.600 7.772 0.828 RESID 87 (K): N 120.273 120.273 120.356 -0.083 RESID 87 (K): HA 4.100 4.100 3.875 0.225 RESID 87 (K): CA 59.000 59.000 59.770 -0.770 RESID 87 (K): CB 30.900 30.900 32.196 -1.296 RESID 87 (K): H 7.220 7.220 7.603 -0.383 RESID 88 (D): N 121.147 121.147 118.971 2.176 RESID 88 (D): HA 4.480 4.480 4.417 0.063 RESID 88 (D): CA 56.840 56.840 57.115 -0.275 RESID 88 (D): CB 39.450 39.450 40.572 -1.122 RESID 88 (D): H 7.390 7.390 8.037 -0.647 RESID 89 (L): N 122.741 122.741 119.434 3.307 RESID 89 (L): HA 4.470 4.470 3.942 0.528 RESID 89 (L): CA 57.000 57.000 58.807 -1.807 RESID 89 (L): CB 41.000 41.000 42.204 -1.204 RESID 89 (L): H 8.910 8.910 7.489 1.421 RESID 90 (E): N 119.553 119.553 117.644 1.909 RESID 90 (E): HA 4.050 4.050 4.123 -0.073 RESID 90 (E): CA 59.100 59.100 58.482 0.618 RESID 90 (E): CB 28.556 28.556 29.601 -1.045 RESID 90 (E): H 8.260 8.260 7.839 0.421 RESID 91 (E): N 119.190 119.190 120.126 -0.936 RESID 91 (E): HA 4.136 4.136 4.129 0.007 RESID 91 (E): CA 58.600 58.600 59.232 -0.632 RESID 91 (E): CB 28.600 28.600 29.982 -1.382 RESID 91 (E): H 7.470 7.470 8.097 -0.627 RESID 92 (V): N 122.230 122.230 115.872 6.358 RESID 92 (V): HA 3.837 3.837 3.918 -0.081 RESID 92 (V): CA 65.900 65.900 66.345 -0.445 RESID 92 (V): CB 29.200 29.200 32.036 -2.836 RESID 92 (V): H 8.420 8.420 8.237 0.183 RESID 93 (K): N 121.300 121.300 118.174 3.126 RESID 93 (K): HA 3.836 3.836 4.177 -0.341 RESID 93 (K): CA 59.900 59.900 58.717 1.183 RESID 93 (K): CB 31.277 31.277 31.878 -0.601 RESID 93 (K): H 9.000 9.000 7.548 1.452 RESID 94 (Q): N 116.900 116.900 117.191 -0.291 RESID 94 (Q): HA 4.094 4.094 4.307 -0.213 RESID 94 (Q): CA 57.731 57.731 57.918 -0.187 RESID 94 (Q): CB 27.700 27.700 28.347 -0.647 RESID 94 (Q): H 7.320 7.320 7.739 -0.419 RESID 95 (K): N 119.190 119.190 119.418 -0.228 RESID 95 (K): HA 4.137 4.137 4.235 -0.098 RESID 95 (K): CA 57.700 57.700 58.097 -0.397 RESID 95 (K): CB 31.800 31.800 33.265 -1.465 RESID 95 (K): H 7.590 7.590 7.661 -0.071 RESID 96 (V): N 111.000 111.000 117.180 -6.180 RESID 96 (V): HA 4.138 4.138 3.509 0.629 RESID 96 (V): CA 61.600 61.600 65.646 -4.046 RESID 96 (V): CB 31.500 31.500 31.235 0.265 RESID 96 (V): H 7.960 7.960 7.810 0.150 RESID 97 (Q): N 122.210 122.210 119.480 2.730 RESID 97 (Q): HA 4.030 4.030 3.972 0.058 RESID 97 (Q): CA 59.226 59.226 57.915 1.311 RESID 97 (Q): CB 24.578 24.578 26.178 -1.600 RESID 97 (Q): H 7.380 7.380 8.333 -0.953 RESID 98 (P): CA 65.400 65.400 63.209 2.191 RESID 98 (P): CB 30.336 30.336 32.229 -1.893 RESID 99 (Y): N 116.900 116.900 116.287 0.613 RESID 99 (Y): HA 4.480 4.480 4.185 0.295 RESID 99 (Y): CA 58.446 58.446 58.514 -0.068 RESID 99 (Y): CB 36.344 36.344 35.871 0.473 RESID 99 (Y): H 7.100 7.100 8.107 -1.007 RESID 100 (L): N 123.270 123.270 124.865 -1.595 RESID 100 (L): HA 3.964 3.964 4.608 -0.644 RESID 100 (L): CA 57.300 57.300 55.491 1.809 RESID 100 (L): CB 40.950 40.950 42.725 -1.776 RESID 100 (L): H 7.500 7.500 8.425 -0.925 RESID 101 (D): N 119.500 119.500 118.274 1.226 RESID 101 (D): HA 3.810 3.810 4.575 -0.765 RESID 101 (D): CA 58.200 58.200 54.179 4.021 RESID 101 (D): CB 39.100 39.100 39.180 -0.080 RESID 101 (D): H 8.450 8.450 8.082 0.368 RESID 102 (E): N 121.221 121.221 120.972 0.249 RESID 102 (E): HA 4.222 4.222 3.930 0.291 RESID 102 (E): CA 59.200 59.200 58.856 0.344 RESID 102 (E): CB 31.100 31.100 28.717 2.383 RESID 102 (E): H 8.190 8.190 8.384 -0.194 RESID 103 (F): N 124.065 124.065 120.150 3.915 RESID 103 (F): HA 4.520 4.520 4.243 0.277 RESID 103 (F): CA 57.183 57.183 60.581 -3.398 RESID 103 (F): CB 38.608 38.608 37.815 0.793 RESID 103 (F): H 8.170 8.170 7.310 0.860 RESID 104 (Q): N 123.272 123.272 116.916 6.356 RESID 104 (Q): HA 4.222 4.222 4.111 0.111 RESID 104 (Q): CA 55.460 55.460 58.005 -2.545 RESID 104 (Q): CB 29.200 29.200 28.239 0.961 RESID 104 (Q): H 8.030 8.030 8.585 -0.555 RESID 105 (K): N 119.600 119.600 121.413 -1.813 RESID 105 (K): HA 4.136 4.136 3.998 0.138 RESID 105 (K): CA 57.830 57.830 59.837 -2.006 RESID 105 (K): CB 32.220 32.220 32.411 -0.191 RESID 105 (K): H 7.800 7.800 8.320 -0.520 RESID 106 (K): N 117.960 117.960 120.334 -2.374 RESID 106 (K): HA 4.093 4.093 4.073 0.020 RESID 106 (K): CA 57.860 57.860 59.212 -1.352 RESID 106 (K): CB 32.080 32.080 31.909 0.171 RESID 106 (K): H 7.740 7.740 7.949 -0.209 RESID 107 (W): N 119.320 119.320 119.362 -0.042 RESID 107 (W): HA 4.310 4.310 4.299 0.011 RESID 107 (W): CA 54.900 54.900 59.551 -4.651 RESID 107 (W): CB 28.400 28.400 29.580 -1.180 RESID 107 (W): H 8.390 8.390 7.651 0.739 RESID 108 (K): N 120.390 120.390 119.188 1.202 RESID 108 (K): HA 4.350 4.350 3.728 0.622 RESID 108 (K): CA 58.170 58.170 58.002 0.168 RESID 108 (K): CB 30.250 30.250 32.024 -1.774 RESID 108 (K): H 7.420 7.420 7.745 -0.325 RESID 109 (E): N 120.220 120.220 120.934 -0.714 RESID 109 (E): HA 3.922 3.922 3.987 -0.065 RESID 109 (E): CA 58.230 58.230 59.499 -1.269 RESID 109 (E): CB 29.230 29.230 29.865 -0.635 RESID 109 (E): H 7.800 7.800 7.682 0.118 RESID 110 (D): N 121.678 121.678 119.704 1.974 RESID 110 (D): HA 4.096 4.096 4.221 -0.125 RESID 110 (D): CA 57.514 57.514 57.313 0.201 RESID 110 (D): CB 40.005 40.005 40.602 -0.597 RESID 110 (D): H 8.220 8.220 8.317 -0.097 RESID 111 (V): N 123.537 123.537 117.072 6.465 RESID 111 (V): CA 66.380 66.380 66.328 0.052 RESID 111 (V): CB 30.800 30.800 30.827 -0.027 RESID 111 (V): H 9.170 9.170 7.208 1.962 RESID 112 (E): N 120.200 120.200 120.664 -0.464 RESID 112 (E): HA 4.179 4.179 3.962 0.217 RESID 112 (E): CA 58.431 58.431 59.438 -1.007 RESID 112 (E): CB 27.878 27.878 29.479 -1.601 RESID 112 (E): H 7.540 7.540 7.489 0.051 RESID 113 (L): N 120.815 120.815 118.350 2.465 RESID 113 (L): HA 4.439 4.439 3.792 0.647 RESID 113 (L): CA 53.800 53.800 57.641 -3.841 RESID 113 (L): CB 41.060 41.060 40.675 0.385 RESID 113 (L): H 7.900 7.900 7.247 0.653 RESID 114 (Y): N 120.920 120.920 120.212 0.708 RESID 114 (Y): HA 4.520 4.520 3.993 0.527 RESID 114 (Y): CA 56.942 56.942 61.611 -4.668 RESID 114 (Y): CB 37.834 37.834 38.532 -0.698 RESID 114 (Y): H 8.370 8.370 8.270 0.100 RESID 115 (R): N 118.260 118.260 117.409 0.851 RESID 115 (R): HA 4.820 4.820 3.632 1.188 RESID 115 (R): CA 55.700 55.700 59.510 -3.810 RESID 115 (R): CB 30.600 30.600 29.530 1.069 RESID 115 (R): H 7.630 7.630 7.886 -0.256 RESID 116 (Q): N 116.670 116.670 117.347 -0.677 RESID 116 (Q): HA 4.480 4.480 4.036 0.444 RESID 116 (Q): CA 57.100 57.100 58.077 -0.977 RESID 116 (Q): CB 28.060 28.060 28.186 -0.126 RESID 116 (Q): H 7.980 7.980 7.265 0.715 RESID 117 (K): N 119.200 119.200 120.029 -0.829 RESID 117 (K): HA 4.211 4.211 3.883 0.328 RESID 117 (K): CA 56.700 56.700 58.404 -1.704 RESID 117 (K): CB 32.100 32.100 31.541 0.559 RESID 117 (K): H 7.780 7.780 7.442 0.338 RESID 118 (A): N 122.740 122.740 119.408 3.332 RESID 118 (A): HA 4.179 4.179 3.831 0.348 RESID 118 (A): CA 52.100 52.100 53.403 -1.303 RESID 118 (A): CB 18.100 18.100 18.412 -0.312 RESID 118 (A): H 8.100 8.100 7.994 0.106 RESID 119 (S): N 115.840 115.840 113.652 2.188 RESID 119 (S): HA 4.210 4.210 4.796 -0.586 RESID 119 (S): CA 55.900 55.900 54.336 1.564 RESID 119 (S): CB 62.900 62.900 63.481 -0.581 RESID 119 (S): H 7.800 7.800 7.319 0.481 RESID 120 (P): CA 63.074 63.074 63.035 0.039 RESID 120 (P): CB 31.408 31.408 31.612 -0.204 RESID 121 (Q): N 120.800 120.800 126.532 -5.732 RESID 121 (Q): HA 4.350 4.350 4.034 0.316 RESID 121 (Q): CA 55.800 55.800 58.887 -3.087 RESID 121 (Q): CB 28.300 28.300 27.698 0.602 RESID 121 (Q): H 8.450 8.450 8.331 0.119 RESID 122 (G): N 109.991 109.991 107.341 2.650 RESID 122 (G): CA 44.500 44.500 46.482 -1.982 RESID 122 (G): H 8.380 8.380 8.834 -0.454 RESID 123 (A): N 124.866 124.866 124.970 -0.104 RESID 123 (A): HA 4.280 4.280 4.129 0.151 RESID 123 (A): CA 52.440 52.440 55.031 -2.591 RESID 123 (A): CB 18.530 18.530 18.626 -0.096 RESID 123 (A): H 8.200 8.200 8.148 0.052 RESID 124 (E): N 120.000 120.000 118.012 1.988 RESID 124 (E): HA 4.265 4.265 4.137 0.128 RESID 124 (E): CA 56.533 56.533 58.297 -1.764 RESID 124 (E): CB 29.150 29.150 29.289 -0.139 RESID 124 (E): H 8.510 8.510 7.829 0.681 RESID 125 (L): N 122.740 122.740 123.067 -0.327 RESID 125 (L): HA 4.222 4.222 4.016 0.206 RESID 125 (L): CA 55.600 55.600 58.263 -2.663 RESID 125 (L): CB 41.500 41.500 41.808 -0.308 RESID 125 (L): H 8.110 8.110 8.676 -0.566 RESID 126 (Q): N 120.616 120.616 116.389 4.227 RESID 126 (Q): HA 4.140 4.140 4.028 0.112 RESID 126 (Q): CA 56.600 56.600 58.661 -2.062 RESID 126 (Q): CB 28.200 28.200 28.256 -0.056 RESID 126 (Q): H 8.190 8.190 8.300 -0.110 RESID 127 (E): N 121.221 121.221 120.940 0.281 RESID 127 (E): HA 4.480 4.480 4.028 0.452 RESID 127 (E): CA 57.800 57.800 59.609 -1.809 RESID 127 (E): CB 28.000 28.000 29.551 -1.551 RESID 127 (E): H 8.130 8.130 7.759 0.371 RESID 128 (S): N 117.960 117.960 115.655 2.305 RESID 128 (S): HA 4.140 4.140 4.286 -0.146 RESID 128 (S): CA 57.800 57.800 60.909 -3.109 RESID 128 (S): CB 63.860 63.860 62.745 1.115 RESID 128 (S): H 8.580 8.580 8.497 0.083 RESID 129 (A): N 132.300 132.300 123.889 8.411 RESID 129 (A): CA 53.505 53.505 54.324 -0.819 RESID 129 (A): CB 18.600 18.600 19.118 -0.518 RESID 129 (A): H 7.980 7.980 7.827 0.153 RESID 130 (R): N 119.553 119.553 117.137 2.416 RESID 130 (R): HA 4.274 4.274 4.396 -0.122 RESID 130 (R): CA 55.300 55.300 56.523 -1.223 RESID 130 (R): CB 31.600 31.600 30.211 1.389 RESID 130 (R): H 8.150 8.150 7.723 0.427 RESID 131 (Q): N 117.960 117.960 120.343 -2.383 RESID 131 (Q): HA 4.350 4.350 4.354 -0.004 RESID 131 (Q): CA 56.066 56.066 56.088 -0.022 RESID 131 (Q): CB 29.000 29.000 30.882 -1.882 RESID 131 (Q): H 7.880 7.880 8.362 -0.482 RESID 132 (K): N 121.357 121.357 119.240 2.117 RESID 132 (K): HA 4.136 4.136 3.971 0.165 RESID 132 (K): CA 56.800 56.800 57.654 -0.854 RESID 132 (K): CB 31.100 31.100 30.172 0.928 RESID 132 (K): H 7.892 7.892 8.241 -0.349 RESID 133 (L): N 120.620 120.620 112.647 7.973 RESID 133 (L): HA 4.480 4.480 4.621 -0.141 RESID 133 (L): CA 53.900 53.900 52.698 1.202 RESID 133 (L): CB 41.230 41.230 43.491 -2.261 RESID 133 (L): H 8.320 8.320 7.197 1.123 RESID 134 (Q): N 121.147 121.147 119.649 1.498 RESID 134 (Q): HA 4.222 4.222 4.096 0.126 RESID 134 (Q): CA 56.146 56.146 58.488 -2.342 RESID 134 (Q): CB 31.813 31.813 29.330 2.483 RESID 134 (Q): H 7.870 7.870 8.679 -0.809 RESID 135 (E): N 121.678 121.678 116.348 5.330 RESID 135 (E): HA 4.136 4.136 4.460 -0.324 RESID 135 (E): CA 55.904 55.904 56.670 -0.766 RESID 135 (E): CB 28.953 28.953 30.387 -1.433 RESID 135 (E): H 7.892 7.892 8.008 -0.116 RESID 136 (L): N 121.357 121.357 118.419 2.938 RESID 136 (L): HA 4.351 4.351 3.864 0.487 RESID 136 (L): CA 54.765 54.765 56.559 -1.794 RESID 136 (L): CB 41.823 41.823 41.731 0.092 RESID 136 (L): H 7.962 7.962 7.873 0.089 RESID 137 (Q): N 124.866 124.866 118.897 5.969 RESID 137 (Q): HA 4.222 4.222 3.972 0.250 RESID 137 (Q): CA 56.300 56.300 56.352 -0.052 RESID 137 (Q): CB 28.000 28.000 28.300 -0.300 RESID 137 (Q): H 7.938 7.938 8.287 -0.349 RESID 138 (G): N 111.054 111.054 109.640 1.414 RESID 138 (G): CA 44.800 44.800 45.755 -0.955 RESID 138 (G): H 8.410 8.410 8.703 -0.293 RESID 139 (R): N 116.366 116.366 120.831 -4.465 RESID 139 (R): HA 4.230 4.230 4.512 -0.282 RESID 139 (R): CA 56.300 56.300 56.293 0.007 RESID 139 (R): CB 28.700 28.700 30.310 -1.610 RESID 139 (R): H 8.080 8.080 8.117 -0.037 RESID 140 (L): N 126.460 126.460 115.709 10.751 RESID 140 (L): HA 4.220 4.220 3.928 0.292 RESID 140 (L): CA 56.500 56.500 56.671 -0.171 RESID 140 (L): CB 41.496 41.496 41.196 0.300 RESID 140 (L): H 7.740 7.740 8.056 -0.316 RESID 141 (S): N 119.190 119.190 115.314 3.876 RESID 141 (S): HA 4.390 4.390 4.460 -0.070 RESID 141 (S): CA 56.384 56.384 58.288 -1.904 RESID 141 (S): CB 62.996 62.996 63.742 -0.747 RESID 141 (S): H 8.430 8.430 7.966 0.464 RESID 142 (P): CA 64.840 64.840 64.587 0.253 RESID 142 (P): CB 31.345 31.345 31.706 -0.361 RESID 143 (V): N 116.900 116.900 117.051 -0.151 RESID 143 (V): HA 4.100 4.100 3.939 0.161 RESID 143 (V): CA 63.800 63.800 63.880 -0.080 RESID 143 (V): CB 31.400 31.400 30.325 1.075 RESID 143 (V): H 7.780 7.780 7.685 0.095 RESID 144 (A): N 125.700 125.700 122.129 3.571 RESID 144 (A): HA 4.390 4.390 4.056 0.334 RESID 144 (A): CA 54.200 54.200 55.198 -0.998 RESID 144 (A): CB 18.361 18.361 18.237 0.124 RESID 144 (A): H 7.970 7.970 7.743 0.227 RESID 145 (E): N 120.000 120.000 119.045 0.955 RESID 145 (E): HA 3.920 3.920 4.030 -0.110 RESID 145 (E): CA 59.400 59.400 59.495 -0.095 RESID 145 (E): CB 28.400 28.400 29.021 -0.622 RESID 145 (E): H 8.600 8.600 7.798 0.802 RESID 146 (E): N 119.022 119.022 119.154 -0.132 RESID 146 (E): HA 4.050 4.050 4.117 -0.067 RESID 146 (E): CA 58.422 58.422 58.348 0.074 RESID 146 (E): CB 28.172 28.172 28.860 -0.688 RESID 146 (E): H 8.070 8.070 8.171 -0.101 RESID 147 (F): N 117.023 117.023 120.596 -3.573 RESID 147 (F): HA 4.523 4.523 4.273 0.250 RESID 147 (F): CA 58.592 58.592 60.731 -2.139 RESID 147 (F): CB 40.344 40.344 39.181 1.163 RESID 147 (F): H 8.161 8.161 8.397 -0.236 RESID 148 (R): N 120.085 120.085 120.553 -0.468 RESID 148 (R): HA 4.136 4.136 4.047 0.089 RESID 148 (R): CA 57.700 57.700 59.467 -1.767 RESID 148 (R): CB 30.400 30.400 30.116 0.284 RESID 148 (R): H 8.325 8.325 8.474 -0.149 RESID 149 (D): N 118.530 118.530 118.095 0.435 RESID 149 (D): HA 4.310 4.310 4.537 -0.227 RESID 149 (D): CA 54.600 54.600 56.853 -2.253 RESID 149 (D): CB 41.000 41.000 40.954 0.046 RESID 149 (D): H 8.270 8.270 8.476 -0.206 RESID 150 (R): N 126.460 126.460 120.261 6.199 RESID 150 (R): HA 4.180 4.180 4.073 0.107 RESID 150 (R): CA 56.850 56.850 58.936 -2.086 RESID 150 (R): CB 30.451 30.451 30.167 0.284 RESID 150 (R): H 7.860 7.860 8.016 -0.156 RESID 152 (R): CA 55.764 55.764 59.719 -3.955 RESID 152 (R): CB 30.014 30.014 30.267 -0.253 RESID 153 (T): N 115.832 115.832 114.937 0.895 RESID 153 (T): HA 4.350 4.350 4.067 0.283 RESID 153 (T): CA 61.200 61.200 66.628 -5.428 RESID 153 (T): CB 69.400 69.400 68.350 1.050 RESID 153 (T): H 8.170 8.170 7.875 0.295 RESID 154 (H): N 129.120 129.120 122.700 6.420 RESID 154 (H): HA 4.650 4.650 4.441 0.209 RESID 154 (H): CA 56.800 56.800 58.693 -1.893 RESID 154 (H): CB 30.400 30.400 29.488 0.912 RESID 154 (H): H 7.950 7.950 8.400 -0.450 RESID 155 (V): N 120.620 120.620 118.068 2.552 RESID 155 (V): HA 4.012 4.012 3.395 0.617 RESID 155 (V): CA 62.300 62.300 65.814 -3.514 RESID 155 (V): CB 31.600 31.600 30.700 0.900 RESID 155 (V): H 7.910 7.910 7.320 0.590 RESID 156 (D): N 121.147 121.147 121.119 0.028 RESID 156 (D): HA 4.440 4.440 4.345 0.095 RESID 156 (D): CA 57.384 57.384 57.450 -0.066 RESID 156 (D): CB 40.140 40.140 40.682 -0.542 RESID 156 (D): H 8.100 8.100 8.444 -0.344 RESID 157 (S): N 116.366 116.366 116.471 -0.105 RESID 157 (S): HA 4.220 4.220 4.154 0.066 RESID 157 (S): CA 61.500 61.500 62.169 -0.669 RESID 157 (S): CB 62.500 62.500 63.216 -0.716 RESID 157 (S): H 8.700 8.700 8.116 0.584 RESID 158 (L): N 123.272 123.272 122.426 0.846 RESID 158 (L): HA 4.520 4.520 4.075 0.445 RESID 158 (L): CA 57.140 57.140 58.707 -1.567 RESID 158 (L): CB 40.900 40.900 41.979 -1.079 RESID 158 (L): H 7.790 7.790 7.900 -0.110 RESID 159 (R): N 119.553 119.553 116.639 2.914 RESID 159 (R): HA 4.530 4.530 4.135 0.395 RESID 159 (R): CA 56.800 56.800 59.041 -2.241 RESID 159 (R): CB 29.000 29.000 30.139 -1.139 RESID 159 (R): H 8.650 8.650 8.091 0.559 RESID 160 (T): N 115.304 115.304 116.453 -1.149 RESID 160 (T): HA 3.880 3.880 4.156 -0.276 RESID 160 (T): CA 65.300 65.300 65.859 -0.559 RESID 160 (T): CB 68.900 68.900 68.620 0.280 RESID 160 (T): H 8.100 8.100 8.146 -0.046 RESID 161 (Q): N 122.440 122.440 118.470 3.970 RESID 161 (Q): HA 4.220 4.220 4.338 -0.118 RESID 161 (Q): CA 56.900 56.900 58.349 -1.449 RESID 161 (Q): CB 26.160 26.160 29.192 -3.032 RESID 161 (Q): H 8.070 8.070 8.179 -0.109 RESID 162 (L): N 115.398 115.398 120.689 -5.291 RESID 162 (L): HA 4.220 4.220 4.451 -0.231 RESID 162 (L): CA 56.500 56.500 56.171 0.329 RESID 162 (L): CB 41.000 41.000 41.000 0.000 RESID 162 (L): H 7.980 7.980 7.849 0.131 RESID 163 (A): N 122.210 122.210 123.383 -1.173 RESID 163 (A): HA 4.260 4.260 4.073 0.187 RESID 163 (A): CA 56.560 56.560 57.088 -0.528 RESID 163 (A): CB 15.000 15.000 16.036 -1.036 RESID 163 (A): H 7.460 7.460 8.222 -0.762 RESID 164 (P): CA 62.800 62.800 65.643 -2.843 RESID 164 (P): CB 31.500 31.500 31.225 0.275 RESID 165 (H): N 120.080 120.080 117.245 2.835 RESID 165 (H): HA 4.390 4.390 4.223 0.167 RESID 165 (H): CA 56.000 56.000 59.926 -3.926 RESID 165 (H): CB 28.400 28.400 29.619 -1.219 RESID 165 (H): H 8.060 8.060 7.719 0.341 RESID 166 (S): N 116.366 116.366 115.857 0.509 RESID 166 (S): HA 4.300 4.300 4.197 0.103 RESID 166 (S): CA 61.200 61.200 61.717 -0.517 RESID 166 (S): CB 63.000 63.000 63.490 -0.490 RESID 166 (S): H 8.040 8.040 8.435 -0.395 RESID 167 (E): N 121.678 121.678 121.417 0.261 RESID 167 (E): HA 3.922 3.922 3.995 -0.073 RESID 167 (E): CA 62.800 62.800 59.508 3.292 RESID 167 (E): CB 31.100 31.100 29.428 1.672 RESID 167 (E): H 7.760 7.760 7.719 0.041 RESID 168 (Q): N 121.147 121.147 119.350 1.797 RESID 168 (Q): HA 4.320 4.320 4.141 0.179 RESID 168 (Q): CA 55.300 55.300 58.929 -3.629 RESID 168 (Q): CB 28.200 28.200 28.936 -0.736 RESID 168 (Q): H 8.450 8.450 8.282 0.168 RESID 170 (R): CA 58.370 58.370 59.394 -1.024 RESID 170 (R): CB 28.900 28.900 29.966 -1.066 RESID 171 (E): N 117.960 117.960 119.448 -1.488 RESID 171 (E): HA 4.140 4.140 4.193 -0.053 RESID 171 (E): CA 57.300 57.300 58.956 -1.656 RESID 171 (E): CB 29.200 29.200 29.735 -0.535 RESID 171 (E): H 7.730 7.730 7.710 0.020 RESID 172 (S): N 116.366 116.366 116.912 -0.546 RESID 172 (S): HA 4.270 4.270 4.171 0.099 RESID 172 (S): CA 58.000 58.000 61.928 -3.928 RESID 172 (S): CB 63.000 63.000 62.546 0.454 RESID 172 (S): H 8.320 8.320 8.779 -0.459 RESID 173 (L): N 124.866 124.866 121.116 3.750 RESID 173 (L): HA 4.352 4.352 4.044 0.308 RESID 173 (L): CA 54.540 54.540 57.651 -3.111 RESID 173 (L): CB 41.400 41.400 41.373 0.027 RESID 173 (L): H 8.260 8.260 7.801 0.459 RESID 174 (A): N 126.460 126.460 121.063 5.397 RESID 174 (A): HA 4.270 4.270 3.620 0.650 RESID 174 (A): CA 55.400 55.400 54.658 0.742 RESID 174 (A): CB 17.200 17.200 17.940 -0.740 RESID 174 (A): H 8.210 8.210 7.305 0.905 RESID 175 (Q): N 117.430 117.430 118.664 -1.234 RESID 175 (Q): HA 4.060 4.060 3.989 0.071 RESID 175 (Q): CA 58.600 58.600 57.749 0.851 RESID 175 (Q): CB 27.400 27.400 28.346 -0.946 RESID 175 (Q): H 8.450 8.450 8.083 0.367 RESID 176 (R): N 119.550 119.550 120.847 -1.297 RESID 176 (R): HA 4.180 4.180 3.886 0.294 RESID 176 (R): CA 56.900 56.900 59.641 -2.741 RESID 176 (R): CB 29.300 29.300 30.036 -0.736 RESID 176 (R): H 8.070 8.070 8.302 -0.232 RESID 177 (L): N 115.840 115.840 116.412 -0.572 RESID 177 (L): HA 4.180 4.180 3.902 0.278 RESID 177 (L): CA 56.900 56.900 57.893 -0.993 RESID 177 (L): CB 40.100 40.100 40.769 -0.669 RESID 177 (L): H 8.330 8.330 7.393 0.937 RESID 178 (A): N 121.220 121.220 121.333 -0.113 RESID 178 (A): HA 3.880 3.880 3.923 -0.043 RESID 178 (A): CA 54.600 54.600 54.649 -0.049 RESID 178 (A): CB 16.900 16.900 18.032 -1.132 RESID 178 (A): H 8.570 8.570 7.452 1.118 RESID 179 (E): N 118.490 118.490 120.318 -1.828 RESID 179 (E): HA 4.180 4.180 4.042 0.138 RESID 179 (E): CA 56.600 56.600 59.143 -2.543 RESID 179 (E): CB 29.000 29.000 29.753 -0.753 RESID 179 (E): H 7.680 7.680 8.061 -0.381 RESID 180 (L): N 117.730 117.730 118.198 -0.468 RESID 180 (L): HA 4.265 4.265 4.076 0.189 RESID 180 (L): CA 55.020 55.020 57.559 -2.539 RESID 180 (L): CB 41.100 41.100 41.769 -0.669 RESID 180 (L): H 7.680 7.680 7.667 0.013 RESID 181 (K): N 117.400 117.400 119.536 -2.136 RESID 181 (K): HA 4.480 4.480 3.863 0.617 RESID 181 (K): CA 61.900 61.900 58.446 3.454 RESID 181 (K): CB 31.800 31.800 32.715 -0.915 RESID 181 (K): H 7.510 7.510 7.773 -0.263 RESID 182 (S): N 114.010 114.010 112.852 1.158 RESID 182 (S): HA 4.350 4.350 4.238 0.112 RESID 182 (S): CA 58.000 58.000 59.657 -1.657 RESID 182 (S): CB 63.300 63.300 63.965 -0.665 RESID 182 (S): H 7.920 7.920 7.840 0.080 RESID 183 (N): N 123.040 123.040 118.773 4.267 RESID 183 (N): HA 4.310 4.310 4.613 -0.303 RESID 183 (N): CA 55.115 55.115 53.102 2.013 RESID 183 (N): CB 37.838 37.838 37.994 -0.156 RESID 183 (N): H 8.250 8.250 7.878 0.372 RESID 184 (P): CA 63.180 63.180 64.452 -1.272 RESID 184 (P): CB 31.400 31.400 32.412 -1.012 RESID 185 (T): N 114.240 114.240 111.238 3.002 RESID 185 (T): HA 4.270 4.270 4.527 -0.257 RESID 185 (T): CA 61.200 61.200 60.984 0.216 RESID 185 (T): CB 69.100 69.100 70.742 -1.642 RESID 185 (T): H 8.150 8.150 7.687 0.463 RESID 186 (L): N 123.270 123.270 118.392 4.878 RESID 186 (L): HA 4.350 4.350 4.805 -0.455 RESID 186 (L): CA 55.000 55.000 53.832 1.168 RESID 186 (L): CB 41.000 41.000 43.734 -2.734 RESID 186 (L): H 8.430 8.430 7.962 0.468 RESID 187 (N): N 119.020 119.020 117.708 1.312 RESID 187 (N): HA 4.530 4.530 4.883 -0.353 RESID 187 (N): CA 53.400 53.400 52.066 1.334 RESID 187 (N): CB 37.900 37.900 40.149 -2.249 RESID 187 (N): H 8.370 8.370 8.230 0.140 RESID 188 (E): N 123.270 123.270 120.969 2.301 RESID 188 (E): HA 4.000 4.000 4.098 -0.098 RESID 188 (E): CA 61.700 61.700 58.712 2.988 RESID 188 (E): CB 32.100 32.100 30.199 1.901 RESID 188 (E): H 7.870 7.870 8.687 -0.817 RESID 189 (Y): N 122.210 122.210 115.789 6.421 RESID 189 (Y): HA 4.440 4.440 4.731 -0.291 RESID 189 (Y): CA 57.120 57.120 57.139 -0.019 RESID 189 (Y): CB 40.000 40.000 41.202 -1.202 RESID 189 (Y): H 8.590 8.590 7.797 0.793 RESID 190 (H): N 124.866 124.866 120.382 4.484 RESID 190 (H): HA 4.780 4.780 4.530 0.250 RESID 190 (H): CA 56.000 56.000 56.079 -0.079 RESID 190 (H): CB 29.400 29.400 28.884 0.516 RESID 190 (H): H 8.420 8.420 8.549 -0.129 RESID 191 (S): N 117.429 117.429 119.398 -1.969 RESID 191 (S): HA 4.140 4.140 4.400 -0.260 RESID 191 (S): CA 58.140 58.140 59.465 -1.325 RESID 191 (S): CB 63.140 63.140 63.544 -0.404 RESID 191 (S): H 8.270 8.270 8.273 -0.003 RESID 192 (S): N 124.335 124.335 123.741 0.594 RESID 192 (S): HA 4.730 4.730 4.424 0.306 RESID 192 (S): CA 59.020 59.020 60.592 -1.572 RESID 192 (S): CB 63.000 63.000 63.701 -0.701 RESID 192 (S): H 8.010 8.010 8.549 -0.539 RESID 193 (A): N 125.930 125.930 119.563 6.367 RESID 193 (A): HA 4.310 4.310 3.772 0.538 RESID 193 (A): CA 52.300 52.300 52.512 -0.212 RESID 193 (A): CB 18.000 18.000 18.040 -0.040 RESID 193 (A): H 8.100 8.100 8.097 0.003 RESID 194 (K): N 126.460 126.460 121.047 5.413 RESID 194 (K): HA 4.220 4.220 4.223 -0.003 RESID 194 (K): CA 56.600 56.600 57.564 -0.964 RESID 194 (K): CB 33.000 33.000 32.971 0.029 RESID 194 (K): H 7.860 7.860 8.213 -0.353 RESID 195 (S): N 117.429 117.429 112.574 4.855 RESID 195 (S): HA 4.430 4.430 4.809 -0.379 RESID 195 (S): CA 58.499 58.499 57.199 1.300 RESID 195 (S): CB 63.129 63.129 62.686 0.443 RESID 195 (S): H 8.240 8.240 8.582 -0.342 RESID 196 (H): N 122.440 122.440 122.129 0.311 RESID 196 (H): HA 4.222 4.222 4.354 -0.132 RESID 196 (H): CA 55.743 55.743 58.617 -2.874 RESID 196 (H): CB 28.566 28.566 30.354 -1.788 RESID 196 (H): H 8.044 8.044 8.481 -0.437 RESID 197 (L): N 117.429 117.429 119.361 -1.932 RESID 197 (L): HA 4.179 4.179 4.168 0.011 RESID 197 (L): CA 54.540 54.540 58.186 -3.646 RESID 197 (L): CB 40.040 40.040 41.981 -1.941 RESID 197 (L): H 8.044 8.044 8.273 -0.229 RESID 198 (K): N 117.430 117.430 119.354 -1.924 RESID 198 (K): HA 4.140 4.140 3.997 0.143 RESID 198 (K): CA 57.600 57.600 59.422 -1.822 RESID 198 (K): CB 32.000 32.000 31.781 0.219 RESID 198 (K): H 7.510 7.510 8.403 -0.893 RESID 199 (S): N 114.315 114.315 115.635 -1.320 RESID 199 (S): HA 4.310 4.310 4.179 0.131 RESID 199 (S): CA 62.000 62.000 61.103 0.897 RESID 199 (S): CB 63.600 63.600 63.043 0.557 RESID 199 (S): H 7.930 7.930 8.160 -0.230 RESID 200 (L): N 124.335 124.335 122.243 2.092 RESID 200 (L): HA 4.260 4.260 4.243 0.017 RESID 200 (L): CA 55.200 55.200 57.196 -1.996 RESID 200 (L): CB 41.200 41.200 41.791 -0.591 RESID 200 (L): H 8.170 8.170 7.500 0.670 RESID 201 (G): N 109.990 109.990 106.191 3.799 RESID 201 (G): CA 44.700 44.700 46.897 -2.197 RESID 201 (G): H 8.290 8.290 8.009 0.281 RESID 202 (E): N 126.460 126.460 119.588 6.872 RESID 202 (E): HA 4.220 4.220 4.150 0.070 RESID 202 (E): CA 56.600 56.600 58.273 -1.673 RESID 202 (E): CB 32.800 32.800 29.901 2.899 RESID 202 (E): H 7.750 7.750 7.658 0.092 RESID 203 (K): CA 55.775 55.775 54.933 0.842 RESID 203 (K): CB 32.283 32.283 33.059 -0.777 RESID 204 (A): N 125.390 125.390 122.612 2.778 RESID 204 (A): HA 4.310 4.310 4.498 -0.188 RESID 204 (A): CA 52.000 52.000 51.096 0.904 RESID 204 (A): CB 18.400 18.400 21.051 -2.651 RESID 204 (A): H 8.180 8.180 7.119 1.061 RESID 205 (R): N 121.150 121.150 118.515 2.635 RESID 205 (R): HA 4.270 4.270 4.352 -0.082 RESID 205 (R): CA 56.384 56.384 53.895 2.489 RESID 205 (R): CB 29.193 29.193 29.522 -0.329 RESID 205 (R): H 8.350 8.350 8.445 -0.095 RESID 206 (P): CA 62.600 62.600 63.810 -1.210 RESID 206 (P): CB 31.400 31.400 30.156 1.244 RESID 207 (A): N 125.400 125.400 123.836 1.564 RESID 207 (A): HA 4.308 4.308 4.334 -0.026 RESID 207 (A): CA 51.700 51.700 53.534 -1.834 RESID 207 (A): CB 18.200 18.200 19.790 -1.590 RESID 207 (A): H 8.400 8.400 8.447 -0.047 RESID 208 (L): N 121.680 121.680 121.440 0.240 RESID 208 (L): HA 4.480 4.480 4.277 0.203 RESID 208 (L): CA 55.100 55.100 56.154 -1.054 RESID 208 (L): CB 41.200 41.200 42.435 -1.235 RESID 208 (L): H 8.180 8.180 7.757 0.423 RESID 209 (E): N 121.147 121.147 119.997 1.150 RESID 209 (E): HA 4.180 4.180 3.946 0.234 RESID 209 (E): CA 56.477 56.477 59.535 -3.058 RESID 209 (E): CB 29.250 29.250 28.939 0.311 RESID 209 (E): H 8.380 8.380 8.423 -0.043 RESID 210 (D): N 121.147 121.147 119.868 1.279 RESID 210 (D): HA 4.260 4.260 4.553 -0.293 RESID 210 (D): CA 55.000 55.000 57.079 -2.079 RESID 210 (D): CB 37.200 37.200 41.395 -4.195 RESID 210 (D): H 8.280 8.280 7.886 0.394 RESID 211 (L): N 122.210 122.210 116.248 5.962 RESID 211 (L): HA 4.220 4.220 4.436 -0.216 RESID 211 (L): CA 57.400 57.400 56.712 0.688 RESID 211 (L): CB 39.430 39.430 41.430 -2.000 RESID 211 (L): H 8.640 8.640 7.468 1.172 RESID 212 (R): N 119.550 119.550 118.284 1.266 RESID 212 (R): HA 4.220 4.220 3.956 0.264 RESID 212 (R): CA 57.400 57.400 58.632 -1.232 RESID 212 (R): CB 29.600 29.600 30.277 -0.677 RESID 212 (R): H 7.910 7.910 8.160 -0.250 RESID 213 (H): CA 56.200 56.200 57.885 -1.685 RESID 213 (H): CB 31.900 31.900 30.579 1.321 RESID 214 (S): N 116.366 116.366 115.965 0.401 RESID 214 (S): HA 4.265 4.265 4.437 -0.172 RESID 214 (S): CA 61.100 61.100 58.450 2.650 RESID 214 (S): CB 63.100 63.100 63.083 0.017 RESID 214 (S): H 8.140 8.140 7.690 0.450 RESID 215 (L): N 130.565 130.565 128.342 2.223 RESID 215 (L): HA 4.730 4.730 4.680 0.050 RESID 215 (L): CA 54.900 54.900 54.312 0.588 RESID 215 (L): CB 42.000 42.000 45.893 -3.893 RESID 215 (L): H 7.890 7.890 8.266 -0.376 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.979 -0.423 ----- RESID 4 (Q): 1.729 -0.026 ----- -0.748 -0.731 0.340 RESID 5 (S): 4.247 0.948 ----- 0.717 0.401 0.147 RESID 6 (Q): 3.008 ----- ----- -1.935 -0.034 0.503 RESID 7 (W): 0.399 -0.012 ----- -0.009 -0.056 -0.423 RESID 8 (D): 2.167 0.253 ----- -0.347 -1.371 0.893 RESID 9 (K): -0.074 -0.026 ----- -0.289 -0.486 0.641 RESID 10 (V): 3.054 -0.317 ----- -1.136 0.018 -1.006 RESID 11 (K): 3.105 0.044 ----- 0.133 -0.775 0.964 RESID 12 (D): -1.017 -0.257 ----- 0.410 -0.960 0.022 RESID 13 (F): -2.497 0.448 ----- -1.646 0.714 -0.001 RESID 14 (A): -0.348 0.406 ----- -0.182 -0.740 1.418 RESID 15 (N): 4.386 0.167 ----- 0.850 0.175 1.400 RESID 16 (V): -4.883 -0.016 ----- -3.010 0.243 0.427 RESID 17 (Y): -5.997 0.442 ----- -1.781 1.885 -0.223 RESID 18 (V): -6.294 0.816 ----- -3.074 -0.241 0.821 RESID 19 (D): 3.140 0.162 ----- -1.245 -2.224 0.752 RESID 20 (A): -4.269 0.039 ----- -1.234 -0.130 -0.967 RESID 21 (V): 0.115 -0.093 ----- 0.499 -1.083 -0.286 RESID 22 (K): 0.974 0.175 ----- 0.130 -0.897 0.025 RESID 23 (D): 2.096 0.091 ----- -0.562 -1.760 1.018 RESID 24 (S): 3.463 0.389 ----- 0.779 0.106 -0.059 RESID 25 (G): -2.515 ----- ----- -2.329 ----- -0.168 RESID 26 (R): 2.884 0.147 ----- -4.426 -1.650 0.458 RESID 27 (D): 3.426 -0.344 ----- 1.248 -1.234 0.175 RESID 28 (Y): 0.102 0.207 ----- -2.678 -0.375 -0.278 RESID 29 (V): 4.662 0.442 ----- 1.811 -0.540 0.067 RESID 30 (S): 1.273 -0.043 ----- -0.888 -0.903 1.317 RESID 31 (Q): 0.083 0.094 ----- -0.134 -0.774 0.355 RESID 32 (F): -2.390 0.100 ----- -0.595 -1.717 -0.356 RESID 33 (E): 4.308 1.263 ----- 0.403 0.165 0.538 RESID 34 (S): -3.592 0.065 ----- -2.703 0.552 0.518 RESID 35 (S): 1.247 0.300 ----- -3.815 1.587 -0.797 RESID 36 (S): -2.425 0.309 ----- -3.314 0.582 0.612 RESID 37 (L): 0.200 0.152 ----- -0.595 -0.582 0.920 RESID 38 (G): 2.803 ----- ----- -0.297 ----- -0.735 RESID 39 (Q): -1.698 0.139 ----- -1.278 0.520 0.466 RESID 40 (Q): -0.468 0.006 ----- -1.093 0.405 -0.025 RESID 41 (L): -5.176 0.237 ----- -2.773 -0.343 0.207 RESID 42 (N): -1.424 0.092 ----- -2.783 -1.671 0.054 RESID 43 (L): -2.423 0.402 ----- -2.034 0.061 1.585 RESID 44 (N): 1.479 -0.090 ----- -3.564 -2.297 0.912 RESID 45 (L): 0.999 -0.141 ----- -2.325 -0.292 1.406 RESID 46 (L): -2.105 0.098 ----- -3.015 -2.396 1.318 RESID 47 (E): 3.835 0.007 ----- -1.122 -0.288 -0.754 RESID 48 (N): -1.251 -0.306 ----- -2.676 -0.203 -0.170 RESID 49 (W): -0.973 -0.267 ----- -2.500 -2.268 0.331 RESID 50 (D): 6.450 0.094 ----- -2.947 -1.577 0.739 RESID 51 (T): 3.434 -0.131 ----- -0.267 -1.749 -0.561 RESID 52 (L): 5.807 -0.548 ----- 1.259 -3.402 0.443 RESID 53 (G): -0.029 ----- ----- -2.163 ----- -0.329 RESID 54 (S): -2.510 0.194 ----- -2.332 -0.648 -0.119 RESID 55 (T): -1.072 -0.575 ----- 0.715 -1.203 0.423 RESID 56 (V): 7.560 -0.622 ----- 4.083 -1.027 0.148 RESID 57 (S): -0.456 -0.347 ----- 1.137 -0.811 -0.467 RESID 58 (Q): 11.387 -0.140 ----- 0.133 0.234 -0.049 RESID 59 (L): 1.947 0.416 ----- -3.303 0.242 -0.053 RESID 60 (Q): 1.254 0.057 ----- -3.142 -0.096 -0.358 RESID 61 (E): 2.476 0.226 ----- -2.491 -0.780 -0.081 RESID 62 (R): 0.828 -0.049 ----- -0.126 -0.974 -0.599 RESID 63 (L): -1.913 0.040 ----- -1.125 -0.222 0.610 RESID 64 (G): -3.415 ----- ----- -3.898 ----- -1.110 RESID 65 (P): ----- ----- ----- -2.002 -0.124 ----- RESID 66 (L): 4.053 0.393 ----- -5.693 2.247 0.569 RESID 67 (T): -0.880 0.389 ----- -6.805 2.548 -0.242 RESID 68 (R): 0.055 0.243 ----- -0.664 -1.163 1.402 RESID 69 (D): -3.809 -0.083 ----- -2.683 -1.263 0.295 RESID 70 (F): 0.840 0.248 ----- 1.287 0.472 0.176 RESID 71 (W): -2.111 0.763 ----- -3.318 -0.672 -0.089 RESID 72 (D): 3.584 0.917 ----- -1.109 -0.299 0.550 RESID 73 (N): -1.305 -0.150 ----- -1.962 1.161 -0.066 RESID 74 (L): 3.649 -0.074 ----- -2.969 -0.830 -0.062 RESID 75 (E): 0.701 0.215 ----- -0.916 -0.323 0.247 RESID 76 (K): -0.773 0.019 ----- -0.631 0.016 0.327 RESID 77 (E): -3.215 0.323 ----- -5.376 -1.078 0.511 RESID 78 (T): 7.827 0.501 ----- 1.631 0.778 -0.779 RESID 79 (D): -1.811 0.120 ----- 0.155 -1.529 1.127 RESID 80 (W): 1.905 -0.077 ----- -1.022 -3.412 -0.186 RESID 81 (V): 1.394 0.403 ----- -5.136 -1.836 -0.799 RESID 82 (R): -0.808 0.524 ----- -1.093 -0.312 -1.322 RESID 83 (Q): -0.269 0.266 ----- -2.874 0.342 0.324 RESID 84 (E): 0.674 0.164 ----- -0.966 -0.531 -0.469 RESID 85 (M): -3.059 0.290 ----- -4.306 0.803 0.309 RESID 86 (N): 2.630 0.075 ----- -0.137 -0.688 0.828 RESID 87 (K): -0.083 0.225 ----- -0.770 -1.296 -0.383 RESID 88 (D): 2.176 0.063 ----- -0.275 -1.122 -0.647 RESID 89 (L): 3.307 0.528 ----- -1.807 -1.204 1.421 RESID 90 (E): 1.909 -0.073 ----- 0.618 -1.045 0.421 RESID 91 (E): -0.936 0.007 ----- -0.632 -1.382 -0.627 RESID 92 (V): 6.358 -0.081 ----- -0.445 -2.836 0.183 RESID 93 (K): 3.126 -0.341 ----- 1.183 -0.601 1.452 RESID 94 (Q): -0.291 -0.213 ----- -0.187 -0.647 -0.419 RESID 95 (K): -0.228 -0.098 ----- -0.397 -1.465 -0.071 RESID 96 (V): -6.180 0.629 ----- -4.046 0.265 0.150 RESID 97 (Q): 2.730 0.058 ----- 1.311 -1.600 -0.953 RESID 98 (P): ----- ----- ----- 2.191 -1.893 ----- RESID 99 (Y): 0.613 0.295 ----- -0.068 0.473 -1.007 RESID 100 (L): -1.595 -0.644 ----- 1.809 -1.776 -0.925 RESID 101 (D): 1.226 -0.765 ----- 4.021 -0.080 0.368 RESID 102 (E): 0.249 0.291 ----- 0.344 2.383 -0.194 RESID 103 (F): 3.915 0.277 ----- -3.398 0.793 0.860 RESID 104 (Q): 6.356 0.111 ----- -2.545 0.961 -0.555 RESID 105 (K): -1.813 0.138 ----- -2.006 -0.191 -0.520 RESID 106 (K): -2.374 0.020 ----- -1.352 0.171 -0.209 RESID 107 (W): -0.042 0.011 ----- -4.651 -1.180 0.739 RESID 108 (K): 1.202 0.622 ----- 0.168 -1.774 -0.325 RESID 109 (E): -0.714 -0.065 ----- -1.269 -0.635 0.118 RESID 110 (D): 1.974 -0.125 ----- 0.201 -0.597 -0.097 RESID 111 (V): 6.465 ----- ----- 0.052 -0.027 1.962 RESID 112 (E): -0.464 0.217 ----- -1.007 -1.601 0.051 RESID 113 (L): 2.465 0.647 ----- -3.841 0.385 0.653 RESID 114 (Y): 0.708 0.527 ----- -4.668 -0.698 0.100 RESID 115 (R): 0.851 1.188 ----- -3.810 1.069 -0.256 RESID 116 (Q): -0.677 0.444 ----- -0.977 -0.126 0.715 RESID 117 (K): -0.829 0.328 ----- -1.704 0.559 0.338 RESID 118 (A): 3.332 0.348 ----- -1.303 -0.312 0.106 RESID 119 (S): 2.188 -0.586 ----- 1.564 -0.581 0.481 RESID 120 (P): ----- ----- ----- 0.039 -0.204 ----- RESID 121 (Q): -5.732 0.316 ----- -3.087 0.602 0.119 RESID 122 (G): 2.650 ----- ----- -1.982 ----- -0.454 RESID 123 (A): -0.104 0.151 ----- -2.591 -0.096 0.052 RESID 124 (E): 1.988 0.128 ----- -1.764 -0.139 0.681 RESID 125 (L): -0.327 0.206 ----- -2.663 -0.308 -0.566 RESID 126 (Q): 4.227 0.112 ----- -2.062 -0.056 -0.110 RESID 127 (E): 0.281 0.452 ----- -1.809 -1.551 0.371 RESID 128 (S): 2.305 -0.146 ----- -3.109 1.115 0.083 RESID 129 (A): 8.411 ----- ----- -0.819 -0.518 0.153 RESID 130 (R): 2.416 -0.122 ----- -1.223 1.389 0.427 RESID 131 (Q): -2.383 -0.004 ----- -0.022 -1.882 -0.482 RESID 132 (K): 2.117 0.165 ----- -0.854 0.928 -0.349 RESID 133 (L): 7.973 -0.141 ----- 1.202 -2.261 1.123 RESID 134 (Q): 1.498 0.126 ----- -2.342 2.483 -0.809 RESID 135 (E): 5.330 -0.324 ----- -0.766 -1.433 -0.116 RESID 136 (L): 2.938 0.487 ----- -1.794 0.092 0.089 RESID 137 (Q): 5.969 0.250 ----- -0.052 -0.300 -0.349 RESID 138 (G): 1.414 ----- ----- -0.955 ----- -0.293 RESID 139 (R): -4.465 -0.282 ----- 0.007 -1.610 -0.037 RESID 140 (L): 10.751 0.292 ----- -0.171 0.300 -0.316 RESID 141 (S): 3.876 -0.070 ----- -1.904 -0.747 0.464 RESID 142 (P): ----- ----- ----- 0.253 -0.361 ----- RESID 143 (V): -0.151 0.161 ----- -0.080 1.075 0.095 RESID 144 (A): 3.571 0.334 ----- -0.998 0.124 0.227 RESID 145 (E): 0.955 -0.110 ----- -0.095 -0.622 0.802 RESID 146 (E): -0.132 -0.067 ----- 0.074 -0.688 -0.101 RESID 147 (F): -3.573 0.250 ----- -2.139 1.163 -0.236 RESID 148 (R): -0.468 0.089 ----- -1.767 0.284 -0.149 RESID 149 (D): 0.435 -0.227 ----- -2.253 0.046 -0.206 RESID 150 (R): 6.199 0.107 ----- -2.086 0.284 -0.156 RESID 152 (R): ----- ----- ----- -3.955 -0.253 ----- RESID 153 (T): 0.895 0.283 ----- -5.428 1.050 0.295 RESID 154 (H): 6.420 0.209 ----- -1.893 0.912 -0.450 RESID 155 (V): 2.552 0.617 ----- -3.514 0.900 0.590 RESID 156 (D): 0.028 0.095 ----- -0.066 -0.542 -0.344 RESID 157 (S): -0.105 0.066 ----- -0.669 -0.716 0.584 RESID 158 (L): 0.846 0.445 ----- -1.567 -1.079 -0.110 RESID 159 (R): 2.914 0.395 ----- -2.241 -1.139 0.559 RESID 160 (T): -1.149 -0.276 ----- -0.559 0.280 -0.046 RESID 161 (Q): 3.970 -0.118 ----- -1.449 -3.032 -0.109 RESID 162 (L): -5.291 -0.231 ----- 0.329 0.000 0.131 RESID 163 (A): -1.173 0.187 ----- -0.528 -1.036 -0.762 RESID 164 (P): ----- ----- ----- -2.843 0.275 ----- RESID 165 (H): 2.835 0.167 ----- -3.926 -1.219 0.341 RESID 166 (S): 0.509 0.103 ----- -0.517 -0.490 -0.395 RESID 167 (E): 0.261 -0.073 ----- 3.292 1.672 0.041 RESID 168 (Q): 1.797 0.179 ----- -3.629 -0.736 0.168 RESID 170 (R): ----- ----- ----- -1.024 -1.066 ----- RESID 171 (E): -1.488 -0.053 ----- -1.656 -0.535 0.020 RESID 172 (S): -0.546 0.099 ----- -3.928 0.454 -0.459 RESID 173 (L): 3.750 0.308 ----- -3.111 0.027 0.459 RESID 174 (A): 5.397 0.650 ----- 0.742 -0.740 0.905 RESID 175 (Q): -1.234 0.071 ----- 0.851 -0.946 0.367 RESID 176 (R): -1.297 0.294 ----- -2.741 -0.736 -0.232 RESID 177 (L): -0.572 0.278 ----- -0.993 -0.669 0.937 RESID 178 (A): -0.113 -0.043 ----- -0.049 -1.132 1.118 RESID 179 (E): -1.828 0.138 ----- -2.543 -0.753 -0.381 RESID 180 (L): -0.468 0.189 ----- -2.539 -0.669 0.013 RESID 181 (K): -2.136 0.617 ----- 3.454 -0.915 -0.263 RESID 182 (S): 1.158 0.112 ----- -1.657 -0.665 0.080 RESID 183 (N): 4.267 -0.303 ----- 2.013 -0.156 0.372 RESID 184 (P): ----- ----- ----- -1.272 -1.012 ----- RESID 185 (T): 3.002 -0.257 ----- 0.216 -1.642 0.463 RESID 186 (L): 4.878 -0.455 ----- 1.168 -2.734 0.468 RESID 187 (N): 1.312 -0.353 ----- 1.334 -2.249 0.140 RESID 188 (E): 2.301 -0.098 ----- 2.988 1.901 -0.817 RESID 189 (Y): 6.421 -0.291 ----- -0.019 -1.202 0.793 RESID 190 (H): 4.484 0.250 ----- -0.079 0.516 -0.129 RESID 191 (S): -1.969 -0.260 ----- -1.325 -0.404 -0.003 RESID 192 (S): 0.594 0.306 ----- -1.572 -0.701 -0.539 RESID 193 (A): 6.367 0.538 ----- -0.212 -0.040 0.003 RESID 194 (K): 5.413 -0.003 ----- -0.964 0.029 -0.353 RESID 195 (S): 4.855 -0.379 ----- 1.300 0.443 -0.342 RESID 196 (H): 0.311 -0.132 ----- -2.874 -1.788 -0.437 RESID 197 (L): -1.932 0.011 ----- -3.646 -1.941 -0.229 RESID 198 (K): -1.924 0.143 ----- -1.822 0.219 -0.893 RESID 199 (S): -1.320 0.131 ----- 0.897 0.557 -0.230 RESID 200 (L): 2.092 0.017 ----- -1.996 -0.591 0.670 RESID 201 (G): 3.799 ----- ----- -2.197 ----- 0.281 RESID 202 (E): 6.872 0.070 ----- -1.673 2.899 0.092 RESID 203 (K): ----- ----- ----- 0.842 -0.777 ----- RESID 204 (A): 2.778 -0.188 ----- 0.904 -2.651 1.061 RESID 205 (R): 2.635 -0.082 ----- 2.489 -0.329 -0.095 RESID 206 (P): ----- ----- ----- -1.210 1.244 ----- RESID 207 (A): 1.564 -0.026 ----- -1.834 -1.590 -0.047 RESID 208 (L): 0.240 0.203 ----- -1.054 -1.235 0.423 RESID 209 (E): 1.150 0.234 ----- -3.058 0.311 -0.043 RESID 210 (D): 1.279 -0.293 ----- -2.079 -4.195 0.394 RESID 211 (L): 5.962 -0.216 ----- 0.688 -2.000 1.172 RESID 212 (R): 1.266 0.264 ----- -1.232 -0.677 -0.250 RESID 213 (H): ----- ----- ----- -1.685 1.321 ----- RESID 214 (S): 0.401 -0.172 ----- 2.650 0.017 0.450 RESID 215 (L): 2.223 0.050 ----- 0.588 -3.893 -0.376 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 200 Average Difference: -1.129 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 204 Average Difference: -0.106 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.160 ppm Count: 212 Average Difference: 1.141 +/- 1.838 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 205 Average Difference: 0.476 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 200 Average Difference: -0.118 +/- 0.586 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 120.929 0.749 RESID 2 (E): HA 4.488 4.488 4.496 -0.008 RESID 2 (E): CA 56.418 56.418 55.147 1.271 RESID 2 (E): CB 29.014 29.014 30.639 -1.625 RESID 2 (E): H 8.276 8.276 8.121 0.155 RESID 3 (P): CA 62.923 62.923 63.070 -0.147 RESID 3 (P): CB 31.547 31.547 33.256 -1.709 RESID 4 (Q): N 121.147 121.147 122.483 -1.336 RESID 4 (Q): HA 4.349 4.349 4.238 0.111 RESID 4 (Q): CA 55.450 55.450 58.383 -2.933 RESID 4 (Q): CB 28.854 28.854 28.897 -0.043 RESID 4 (Q): H 8.500 8.500 9.010 -0.510 RESID 5 (S): N 117.429 117.429 108.336 9.093 RESID 5 (S): HA 4.329 4.329 3.855 0.474 RESID 5 (S): CA 58.100 58.100 57.766 0.334 RESID 5 (S): CB 63.485 63.485 63.441 0.044 RESID 5 (S): H 8.370 8.370 7.894 0.476 RESID 6 (Q): N 123.803 123.803 120.655 3.148 RESID 6 (Q): CA 56.330 56.330 58.651 -2.321 RESID 6 (Q): CB 28.800 28.800 28.944 -0.144 RESID 6 (Q): H 8.620 8.620 8.787 -0.167 RESID 7 (W): N 119.022 119.022 119.396 -0.374 RESID 7 (W): HA 4.394 4.394 4.381 0.013 RESID 7 (W): CA 59.800 59.800 60.419 -0.619 RESID 7 (W): CB 27.800 27.800 28.704 -0.904 RESID 7 (W): H 7.970 7.970 8.023 -0.053 RESID 8 (D): N 121.678 121.678 119.723 1.955 RESID 8 (D): HA 4.409 4.409 3.989 0.420 RESID 8 (D): CA 56.912 56.912 57.380 -0.468 RESID 8 (D): CB 38.400 38.400 39.964 -1.564 RESID 8 (D): H 8.440 8.440 7.222 1.218 RESID 9 (K): N 120.616 120.616 120.409 0.207 RESID 9 (K): HA 4.090 4.090 3.990 0.100 RESID 9 (K): CA 58.277 58.277 59.227 -0.950 RESID 9 (K): CB 31.550 31.550 32.529 -0.980 RESID 9 (K): H 7.830 7.830 7.213 0.617 RESID 10 (V): N 118.491 118.491 114.606 3.885 RESID 10 (V): HA 3.830 3.830 4.219 -0.389 RESID 10 (V): CA 65.630 65.630 66.612 -0.982 RESID 10 (V): CB 31.300 31.300 31.306 -0.006 RESID 10 (V): H 7.160 7.160 7.790 -0.630 RESID 11 (K): N 122.210 122.210 119.144 3.066 RESID 11 (K): HA 3.880 3.880 3.856 0.024 RESID 11 (K): CA 59.460 59.460 59.229 0.231 RESID 11 (K): CB 31.200 31.200 31.998 -0.798 RESID 11 (K): H 8.660 8.660 7.675 0.985 RESID 12 (D): N 119.553 119.553 120.478 -0.925 RESID 12 (D): HA 4.140 4.140 4.446 -0.306 RESID 12 (D): CA 57.381 57.381 57.559 -0.178 RESID 12 (D): CB 39.800 39.800 40.921 -1.121 RESID 12 (D): H 7.790 7.790 7.629 0.161 RESID 13 (F): N 116.500 116.500 118.701 -2.201 RESID 13 (F): HA 4.690 4.690 4.174 0.516 RESID 13 (F): CA 58.662 58.662 60.526 -1.864 RESID 13 (F): CB 38.700 38.700 38.020 0.680 RESID 13 (F): H 7.680 7.680 7.713 -0.033 RESID 14 (A): N 122.209 122.209 122.573 -0.364 RESID 14 (A): HA 4.008 4.008 3.742 0.266 RESID 14 (A): CA 54.550 54.550 54.670 -0.120 RESID 14 (A): CB 17.250 17.250 17.984 -0.734 RESID 14 (A): H 8.760 8.760 7.266 1.494 RESID 15 (N): N 119.553 119.553 115.098 4.455 RESID 15 (N): HA 4.520 4.520 4.349 0.171 RESID 15 (N): CA 56.084 56.084 55.231 0.853 RESID 15 (N): CB 38.544 38.544 38.432 0.112 RESID 15 (N): H 8.930 8.930 7.572 1.358 RESID 16 (V): N 116.897 116.897 121.921 -5.024 RESID 16 (V): HA 3.590 3.590 3.684 -0.094 RESID 16 (V): CA 64.600 64.600 67.772 -3.172 RESID 16 (V): CB 31.800 31.800 31.671 0.129 RESID 16 (V): H 7.870 7.870 7.559 0.311 RESID 17 (Y): N 112.116 112.116 117.843 -5.727 RESID 17 (Y): HA 4.751 4.751 4.396 0.355 RESID 17 (Y): CA 59.040 59.040 60.776 -1.736 RESID 17 (Y): CB 39.060 39.060 37.185 1.875 RESID 17 (Y): H 8.000 8.000 8.206 -0.206 RESID 18 (V): N 114.241 114.241 120.974 -6.733 RESID 18 (V): HA 4.220 4.220 3.462 0.758 RESID 18 (V): CA 63.520 63.520 66.637 -3.117 RESID 18 (V): CB 31.128 31.128 31.381 -0.253 RESID 18 (V): H 7.600 7.600 6.817 0.783 RESID 19 (D): N 123.272 123.272 120.129 3.143 RESID 19 (D): HA 4.523 4.523 4.395 0.128 RESID 19 (D): CA 56.445 56.445 57.728 -1.283 RESID 19 (D): CB 38.700 38.700 40.964 -2.264 RESID 19 (D): H 8.890 8.890 8.205 0.685 RESID 20 (A): N 118.491 118.491 122.694 -4.203 RESID 20 (A): HA 4.230 4.230 4.314 -0.084 RESID 20 (A): CA 54.100 54.100 55.313 -1.213 RESID 20 (A): CB 18.760 18.760 19.082 -0.322 RESID 20 (A): H 6.630 6.630 7.560 -0.930 RESID 21 (V): N 116.897 116.897 115.952 0.945 RESID 21 (V): HA 3.664 3.664 3.384 0.280 RESID 21 (V): CA 66.200 66.200 65.406 0.794 RESID 21 (V): CB 30.460 30.460 31.376 -0.916 RESID 21 (V): H 7.410 7.410 7.697 -0.287 RESID 22 (K): N 121.147 121.147 119.316 1.831 RESID 22 (K): HA 4.222 4.222 3.958 0.264 RESID 22 (K): CA 59.300 59.300 59.349 -0.049 RESID 22 (K): CB 31.100 31.100 31.943 -0.843 RESID 22 (K): H 8.180 8.180 8.129 0.051 RESID 23 (D): N 121.278 121.278 118.781 2.497 RESID 23 (D): HA 4.566 4.566 4.514 0.052 RESID 23 (D): CA 56.300 56.300 56.753 -0.453 RESID 23 (D): CB 38.800 38.800 40.862 -2.062 RESID 23 (D): H 8.860 8.860 7.820 1.040 RESID 24 (S): N 118.491 118.491 114.975 3.516 RESID 24 (S): HA 4.132 4.132 3.922 0.210 RESID 24 (S): CA 61.600 61.600 60.841 0.759 RESID 24 (S): CB 62.442 62.442 62.372 0.070 RESID 24 (S): H 7.950 7.950 7.791 0.159 RESID 25 (G): N 108.377 108.377 110.587 -2.210 RESID 25 (G): CA 44.400 44.400 46.569 -2.169 RESID 25 (G): H 7.560 7.560 7.726 -0.166 RESID 26 (R): N 124.240 124.240 121.537 2.703 RESID 26 (R): HA 4.303 4.303 4.146 0.157 RESID 26 (R): CA 54.000 54.000 58.450 -4.450 RESID 26 (R): CB 28.240 28.240 30.040 -1.800 RESID 26 (R): H 8.200 8.200 7.766 0.434 RESID 27 (D): N 121.678 121.678 119.205 2.473 RESID 27 (D): HA 4.211 4.211 4.556 -0.345 RESID 27 (D): CA 58.380 58.380 57.976 0.404 RESID 27 (D): CB 40.400 40.400 41.434 -1.034 RESID 27 (D): H 7.880 7.880 7.754 0.126 RESID 28 (Y): N 121.440 121.440 121.356 0.084 RESID 28 (Y): HA 4.480 4.480 4.551 -0.071 RESID 28 (Y): CA 57.800 57.800 60.640 -2.840 RESID 28 (Y): CB 38.322 38.322 38.887 -0.565 RESID 28 (Y): H 8.020 8.020 8.148 -0.128 RESID 29 (V): N 123.272 123.272 118.487 4.785 RESID 29 (V): HA 4.040 4.040 3.534 0.506 RESID 29 (V): CA 66.400 66.400 64.884 1.516 RESID 29 (V): CB 30.500 30.500 30.945 -0.445 RESID 29 (V): H 8.280 8.280 8.237 0.043 RESID 30 (S): N 117.429 117.429 115.546 1.883 RESID 30 (S): HA 4.000 4.000 4.029 -0.029 RESID 30 (S): CA 61.070 61.070 61.795 -0.725 RESID 30 (S): CB 62.000 62.000 62.781 -0.781 RESID 30 (S): H 8.930 8.930 7.519 1.411 RESID 31 (Q): N 121.147 121.147 121.382 -0.235 RESID 31 (Q): HA 4.136 4.136 3.990 0.146 RESID 31 (Q): CA 58.210 58.210 58.229 -0.019 RESID 31 (Q): CB 27.600 27.600 28.103 -0.503 RESID 31 (Q): H 7.740 7.740 7.478 0.262 RESID 32 (F): N 117.429 117.429 119.701 -2.272 RESID 32 (F): HA 4.020 4.020 3.890 0.130 RESID 32 (F): CA 60.600 60.600 61.240 -0.640 RESID 32 (F): CB 36.896 36.896 38.642 -1.746 RESID 32 (F): H 7.200 7.200 7.549 -0.349 RESID 33 (E): N 122.210 122.210 118.364 3.846 RESID 33 (E): HA 4.769 4.769 3.498 1.271 RESID 33 (E): CA 59.220 59.220 58.722 0.498 RESID 33 (E): CB 29.240 29.240 28.996 0.244 RESID 33 (E): H 8.160 8.160 7.747 0.413 RESID 34 (S): N 109.991 109.991 113.498 -3.507 RESID 34 (S): HA 4.309 4.309 4.197 0.112 RESID 34 (S): CA 58.240 58.240 60.470 -2.230 RESID 34 (S): CB 63.260 63.260 62.884 0.376 RESID 34 (S): H 7.890 7.890 7.627 0.263 RESID 35 (S): N 120.085 120.085 118.033 2.052 RESID 35 (S): HA 4.354 4.354 3.527 0.827 RESID 35 (S): CA 58.100 58.100 61.356 -3.256 RESID 35 (S): CB 64.398 64.398 62.317 2.081 RESID 35 (S): H 7.420 7.420 7.719 -0.299 RESID 36 (S): N 116.130 116.130 118.891 -2.761 RESID 36 (S): HA 4.350 4.350 4.097 0.253 RESID 36 (S): CA 58.600 58.600 61.899 -3.299 RESID 36 (S): CB 63.370 63.370 62.726 0.644 RESID 36 (S): H 8.100 8.100 7.475 0.625 RESID 37 (L): N 121.678 121.678 121.170 0.508 RESID 37 (L): HA 4.222 4.222 4.146 0.076 RESID 37 (L): CA 56.400 56.400 56.875 -0.475 RESID 37 (L): CB 41.200 41.200 41.814 -0.614 RESID 37 (L): H 8.290 8.290 7.375 0.915 RESID 38 (G): N 108.400 108.400 106.086 2.314 RESID 38 (G): CA 46.220 46.220 46.601 -0.381 RESID 38 (G): H 7.280 7.280 7.996 -0.716 RESID 39 (Q): N 120.920 120.920 122.494 -1.574 RESID 39 (Q): HA 4.092 4.092 4.042 0.050 RESID 39 (Q): CA 57.423 57.423 59.047 -1.624 RESID 39 (Q): CB 28.847 28.847 28.494 0.353 RESID 39 (Q): H 8.360 8.360 8.238 0.122 RESID 40 (Q): N 118.648 118.648 118.883 -0.235 RESID 40 (Q): HA 4.040 4.040 4.105 -0.065 RESID 40 (Q): CA 57.471 57.471 58.514 -1.044 RESID 40 (Q): CB 28.777 28.777 28.448 0.329 RESID 40 (Q): H 7.630 7.630 7.672 -0.042 RESID 41 (L): N 116.800 116.800 122.058 -5.258 RESID 41 (L): HA 4.222 4.222 4.007 0.215 RESID 41 (L): CA 55.400 55.400 58.151 -2.751 RESID 41 (L): CB 41.754 41.754 42.123 -0.369 RESID 41 (L): H 8.010 8.010 7.814 0.196 RESID 42 (N): N 115.840 115.840 117.446 -1.606 RESID 42 (N): HA 4.485 4.485 4.405 0.080 RESID 42 (N): CA 53.500 53.500 56.379 -2.879 RESID 42 (N): CB 37.000 37.000 38.687 -1.687 RESID 42 (N): H 7.840 7.840 7.865 -0.025 RESID 43 (L): N 118.490 118.490 121.023 -2.533 RESID 43 (L): HA 4.480 4.480 4.408 0.072 RESID 43 (L): CA 55.502 55.502 57.798 -2.296 RESID 43 (L): CB 41.200 41.200 41.287 -0.087 RESID 43 (L): H 9.670 9.670 7.967 1.703 RESID 44 (N): N 119.553 119.553 117.516 2.037 RESID 44 (N): HA 4.520 4.520 4.430 0.090 RESID 44 (N): CA 52.770 52.770 56.727 -3.957 RESID 44 (N): CB 36.200 36.200 38.611 -2.410 RESID 44 (N): H 8.950 8.950 8.098 0.852 RESID 45 (L): N 119.553 119.553 118.708 0.845 RESID 45 (L): HA 4.048 4.048 4.197 -0.149 RESID 45 (L): CA 55.569 55.569 57.819 -2.251 RESID 45 (L): CB 41.250 41.250 41.495 -0.245 RESID 45 (L): H 8.970 8.970 7.747 1.223 RESID 46 (L): N 116.900 116.900 119.473 -2.573 RESID 46 (L): HA 4.351 4.351 4.242 0.109 RESID 46 (L): CA 54.684 54.684 57.790 -3.106 RESID 46 (L): CB 39.800 39.800 42.128 -2.328 RESID 46 (L): H 8.450 8.450 7.224 1.226 RESID 47 (E): N 122.741 122.741 118.579 4.162 RESID 47 (E): HA 4.018 4.018 3.938 0.080 RESID 47 (E): CA 58.280 58.280 59.844 -1.564 RESID 47 (E): CB 28.800 28.800 29.413 -0.613 RESID 47 (E): H 7.490 7.490 8.106 -0.616 RESID 48 (N): N 117.200 117.200 117.840 -0.640 RESID 48 (N): HA 4.300 4.300 4.645 -0.345 RESID 48 (N): CA 53.550 53.550 55.364 -1.814 RESID 48 (N): CB 38.490 38.490 38.520 -0.030 RESID 48 (N): H 8.450 8.450 8.544 -0.094 RESID 49 (W): N 119.320 119.320 120.503 -1.183 RESID 49 (W): HA 4.300 4.300 4.421 -0.121 RESID 49 (W): CA 56.200 56.200 59.944 -3.744 RESID 49 (W): CB 27.800 27.800 29.469 -1.669 RESID 49 (W): H 8.050 8.050 7.719 0.331 RESID 50 (D): N 124.860 124.860 115.890 8.970 RESID 50 (D): HA 4.690 4.690 4.542 0.148 RESID 50 (D): CA 54.180 54.180 54.957 -0.777 RESID 50 (D): CB 40.318 40.318 43.696 -3.378 RESID 50 (D): H 8.470 8.470 7.725 0.745 RESID 51 (T): N 114.240 114.240 115.298 -1.058 RESID 51 (T): HA 4.250 4.250 4.568 -0.318 RESID 51 (T): CA 61.800 61.800 61.481 0.319 RESID 51 (T): CB 69.000 69.000 70.055 -1.055 RESID 51 (T): H 7.920 7.920 8.330 -0.410 RESID 52 (L): N 124.335 124.335 127.050 -2.715 RESID 52 (L): HA 4.261 4.261 4.204 0.057 RESID 52 (L): CA 54.800 54.800 56.299 -1.499 RESID 52 (L): CB 41.200 41.200 42.488 -1.288 RESID 52 (L): H 8.000 8.000 8.593 -0.593 RESID 53 (G): N 109.991 109.991 113.041 -3.050 RESID 53 (G): CA 44.700 44.700 44.773 -0.073 RESID 53 (G): H 8.450 8.450 8.274 0.176 RESID 54 (S): N 113.710 113.710 117.024 -3.314 RESID 54 (S): HA 4.480 4.480 4.408 0.072 RESID 54 (S): CA 57.300 57.300 59.656 -2.356 RESID 54 (S): CB 63.100 63.100 63.371 -0.271 RESID 54 (S): H 8.060 8.060 8.276 -0.216 RESID 55 (T): N 116.897 116.897 119.714 -2.817 RESID 55 (T): HA 4.044 4.044 4.686 -0.642 RESID 55 (T): CA 61.700 61.700 60.928 0.772 RESID 55 (T): CB 69.800 69.800 70.571 -0.771 RESID 55 (T): H 8.210 8.210 8.094 0.116 RESID 56 (V): N 123.300 123.300 117.465 5.835 RESID 56 (V): HA 3.793 3.793 4.592 -0.799 RESID 56 (V): CA 66.384 66.384 60.345 6.039 RESID 56 (V): CB 30.268 30.268 32.238 -1.970 RESID 56 (V): H 8.280 8.280 8.174 0.106 RESID 57 (S): N 117.429 117.429 116.534 0.895 RESID 57 (S): HA 4.136 4.136 4.166 -0.030 RESID 57 (S): CA 61.100 61.100 61.355 -0.255 RESID 57 (S): CB 62.800 62.800 63.333 -0.533 RESID 57 (S): H 7.850 7.850 8.557 -0.707 RESID 58 (Q): N 128.580 128.580 114.737 13.843 RESID 58 (Q): HA 4.260 4.260 4.384 -0.124 RESID 58 (Q): CA 56.642 56.642 57.324 -0.682 RESID 58 (Q): CB 29.023 29.023 28.743 0.280 RESID 58 (Q): H 7.990 7.990 7.993 -0.003 RESID 59 (L): N 122.210 122.210 119.734 2.476 RESID 59 (L): HA 4.310 4.310 4.081 0.229 RESID 59 (L): CA 55.300 55.300 58.592 -3.292 RESID 59 (L): CB 41.160 41.160 40.966 0.194 RESID 59 (L): H 8.050 8.050 8.236 -0.186 RESID 60 (Q): N 120.085 120.085 118.555 1.530 RESID 60 (Q): HA 4.222 4.222 4.046 0.176 RESID 60 (Q): CA 55.960 55.960 59.251 -3.291 RESID 60 (Q): CB 27.900 27.900 28.192 -0.292 RESID 60 (Q): H 8.210 8.210 8.583 -0.373 RESID 61 (E): N 120.920 120.920 118.892 2.028 RESID 61 (E): HA 4.216 4.216 3.991 0.225 RESID 61 (E): CA 56.900 56.900 59.235 -2.335 RESID 61 (E): CB 28.500 28.500 29.414 -0.914 RESID 61 (E): H 8.590 8.590 8.551 0.039 RESID 62 (R): N 118.833 118.833 117.947 0.886 RESID 62 (R): HA 4.161 4.161 4.218 -0.057 RESID 62 (R): CA 58.030 58.030 58.162 -0.132 RESID 62 (R): CB 29.400 29.400 30.318 -0.918 RESID 62 (R): H 7.680 7.680 8.293 -0.613 RESID 63 (L): N 118.790 118.790 120.734 -1.944 RESID 63 (L): HA 4.100 4.100 4.088 0.012 RESID 63 (L): CA 56.360 56.360 57.571 -1.211 RESID 63 (L): CB 41.130 41.130 41.366 -0.236 RESID 63 (L): H 8.320 8.320 7.826 0.494 RESID 64 (G): N 104.679 104.679 108.069 -3.390 RESID 64 (G): CA 44.145 44.145 48.025 -3.880 RESID 64 (G): H 7.220 7.220 8.282 -1.062 RESID 65 (P): CA 62.817 62.817 64.790 -1.973 RESID 65 (P): CB 31.290 31.290 31.429 -0.139 RESID 66 (L): N 124.866 124.866 120.859 4.007 RESID 66 (L): HA 4.609 4.609 4.253 0.356 RESID 66 (L): CA 52.900 52.900 58.613 -5.713 RESID 66 (L): CB 43.200 43.200 40.978 2.221 RESID 66 (L): H 8.550 8.550 8.030 0.520 RESID 67 (T): N 112.116 112.116 113.090 -0.974 RESID 67 (T): HA 4.824 4.824 4.430 0.394 RESID 67 (T): CA 59.240 59.240 66.001 -6.761 RESID 67 (T): CB 71.550 71.550 68.970 2.580 RESID 67 (T): H 7.650 7.650 7.839 -0.189 RESID 68 (R): N 120.085 120.085 119.773 0.312 RESID 68 (R): HA 4.230 4.230 3.987 0.243 RESID 68 (R): CA 58.600 58.600 59.292 -0.692 RESID 68 (R): CB 28.900 28.900 30.068 -1.168 RESID 68 (R): H 8.950 8.950 7.517 1.433 RESID 69 (D): N 116.366 116.366 119.998 -3.632 RESID 69 (D): HA 4.249 4.249 4.356 -0.107 RESID 69 (D): CA 56.100 56.100 58.339 -2.239 RESID 69 (D): CB 39.550 39.550 40.742 -1.192 RESID 69 (D): H 8.100 8.100 7.909 0.191 RESID 70 (F): N 119.553 119.553 118.678 0.875 RESID 70 (F): HA 4.090 4.090 3.801 0.289 RESID 70 (F): CA 60.700 60.700 59.384 1.316 RESID 70 (F): CB 38.100 38.100 37.553 0.547 RESID 70 (F): H 7.420 7.420 7.198 0.222 RESID 71 (W): N 120.085 120.085 122.237 -2.152 RESID 71 (W): HA 4.044 4.044 3.250 0.794 RESID 71 (W): CA 58.100 58.100 61.355 -3.255 RESID 71 (W): CB 28.100 28.100 28.717 -0.617 RESID 71 (W): H 6.950 6.950 7.036 -0.086 RESID 72 (D): N 121.450 121.450 117.705 3.745 RESID 72 (D): HA 4.310 4.310 3.420 0.890 RESID 72 (D): CA 55.350 55.350 56.308 -0.958 RESID 72 (D): CB 40.000 40.000 40.223 -0.223 RESID 72 (D): H 8.350 8.350 7.715 0.635 RESID 73 (N): N 117.200 117.200 118.619 -1.419 RESID 73 (N): HA 4.220 4.220 4.345 -0.125 RESID 73 (N): CA 54.500 54.500 56.512 -2.012 RESID 73 (N): CB 40.000 40.000 38.828 1.172 RESID 73 (N): H 7.700 7.700 7.662 0.038 RESID 74 (L): N 123.600 123.600 119.895 3.705 RESID 74 (L): HA 4.350 4.350 4.339 0.011 RESID 74 (L): CA 54.700 54.700 57.689 -2.989 RESID 74 (L): CB 41.400 41.400 42.207 -0.807 RESID 74 (L): H 8.330 8.330 8.382 -0.052 RESID 75 (E): N 121.400 121.400 120.580 0.820 RESID 75 (E): HA 4.000 4.000 3.783 0.217 RESID 75 (E): CA 58.200 58.200 59.120 -0.920 RESID 75 (E): CB 28.400 28.400 28.752 -0.352 RESID 75 (E): H 8.600 8.600 8.189 0.411 RESID 76 (K): N 118.000 118.000 118.636 -0.636 RESID 76 (K): HA 4.117 4.117 4.096 0.021 RESID 76 (K): CA 58.400 58.400 58.942 -0.542 RESID 76 (K): CB 32.480 32.480 32.468 0.012 RESID 76 (K): H 7.690 7.690 7.349 0.341 RESID 77 (E): N 115.835 115.835 119.044 -3.209 RESID 77 (E): HA 4.310 4.310 3.932 0.378 RESID 77 (E): CA 54.785 54.785 60.129 -5.344 RESID 77 (E): CB 28.355 28.355 29.372 -1.017 RESID 77 (E): H 8.290 8.290 7.798 0.492 RESID 78 (T): N 120.300 120.300 112.372 7.928 RESID 78 (T): HA 4.410 4.410 3.862 0.548 RESID 78 (T): CA 68.100 68.100 66.414 1.686 RESID 78 (T): CB 69.451 69.451 68.642 0.809 RESID 78 (T): H 7.490 7.490 8.201 -0.711 RESID 79 (D): N 120.085 120.085 121.901 -1.816 RESID 79 (D): HA 4.480 4.480 4.338 0.142 RESID 79 (D): CA 57.426 57.426 57.277 0.149 RESID 79 (D): CB 39.240 39.240 40.764 -1.524 RESID 79 (D): H 8.880 8.880 7.726 1.154 RESID 80 (W): N 123.803 123.803 121.880 1.923 RESID 80 (W): HA 4.280 4.280 4.325 -0.045 RESID 80 (W): CA 60.660 60.660 61.641 -0.981 RESID 80 (W): CB 27.000 27.000 30.348 -3.348 RESID 80 (W): H 7.760 7.760 7.916 -0.156 RESID 81 (V): N 118.790 118.790 117.238 1.552 RESID 81 (V): HA 4.280 4.280 3.847 0.433 RESID 81 (V): CA 61.200 61.200 66.253 -5.053 RESID 81 (V): CB 29.900 29.900 31.693 -1.793 RESID 81 (V): H 8.160 8.160 8.887 -0.727 RESID 82 (R): N 119.190 119.190 119.986 -0.796 RESID 82 (R): HA 4.480 4.480 3.955 0.525 RESID 82 (R): CA 58.400 58.400 59.346 -0.946 RESID 82 (R): CB 29.800 29.800 30.075 -0.275 RESID 82 (R): H 7.100 7.100 8.384 -1.284 RESID 83 (Q): N 117.960 117.960 118.256 -0.296 RESID 83 (Q): HA 4.222 4.222 3.946 0.276 RESID 83 (Q): CA 55.600 55.600 58.430 -2.830 RESID 83 (Q): CB 28.550 28.550 28.177 0.373 RESID 83 (Q): H 8.050 8.050 7.727 0.323 RESID 84 (E): N 119.022 119.022 118.786 0.236 RESID 84 (E): HA 4.100 4.100 3.946 0.154 RESID 84 (E): CA 57.300 57.300 58.248 -0.948 RESID 84 (E): CB 28.600 28.600 29.025 -0.425 RESID 84 (E): H 7.920 7.920 8.342 -0.422 RESID 85 (M): N 117.565 117.565 120.543 -2.978 RESID 85 (M): HA 4.265 4.265 3.967 0.298 RESID 85 (M): CA 55.020 55.020 59.213 -4.193 RESID 85 (M): CB 33.000 33.000 32.140 0.860 RESID 85 (M): H 8.230 8.230 7.880 0.350 RESID 86 (N): N 119.022 119.022 116.491 2.531 RESID 86 (N): HA 4.570 4.570 4.496 0.074 RESID 86 (N): CA 56.000 56.000 55.743 0.257 RESID 86 (N): CB 37.700 37.700 38.308 -0.608 RESID 86 (N): H 8.600 8.600 7.759 0.841 RESID 87 (K): N 120.273 120.273 120.395 -0.122 RESID 87 (K): HA 4.100 4.100 3.868 0.232 RESID 87 (K): CA 59.000 59.000 59.818 -0.818 RESID 87 (K): CB 30.900 30.900 32.199 -1.299 RESID 87 (K): H 7.220 7.220 7.635 -0.415 RESID 88 (D): N 121.147 121.147 118.828 2.319 RESID 88 (D): HA 4.480 4.480 4.400 0.080 RESID 88 (D): CA 56.840 56.840 57.068 -0.228 RESID 88 (D): CB 39.450 39.450 40.566 -1.116 RESID 88 (D): H 7.390 7.390 8.038 -0.648 RESID 89 (L): N 122.741 122.741 120.240 2.501 RESID 89 (L): HA 4.470 4.470 3.898 0.572 RESID 89 (L): CA 57.000 57.000 58.570 -1.570 RESID 89 (L): CB 41.000 41.000 42.190 -1.190 RESID 89 (L): H 8.910 8.910 7.404 1.506 RESID 90 (E): N 119.553 119.553 117.604 1.949 RESID 90 (E): HA 4.050 4.050 4.120 -0.070 RESID 90 (E): CA 59.100 59.100 58.557 0.543 RESID 90 (E): CB 28.556 28.556 29.719 -1.163 RESID 90 (E): H 8.260 8.260 7.755 0.505 RESID 91 (E): N 119.190 119.190 120.116 -0.926 RESID 91 (E): HA 4.136 4.136 4.143 -0.007 RESID 91 (E): CA 58.600 58.600 59.235 -0.635 RESID 91 (E): CB 28.600 28.600 29.910 -1.310 RESID 91 (E): H 7.470 7.470 8.076 -0.606 RESID 92 (V): N 122.230 122.230 115.745 6.485 RESID 92 (V): HA 3.837 3.837 3.932 -0.095 RESID 92 (V): CA 65.900 65.900 66.304 -0.404 RESID 92 (V): CB 29.200 29.200 32.072 -2.872 RESID 92 (V): H 8.420 8.420 8.261 0.159 RESID 93 (K): N 121.300 121.300 118.190 3.110 RESID 93 (K): HA 3.836 3.836 4.216 -0.380 RESID 93 (K): CA 59.900 59.900 58.595 1.305 RESID 93 (K): CB 31.277 31.277 31.975 -0.698 RESID 93 (K): H 9.000 9.000 7.667 1.333 RESID 94 (Q): N 116.900 116.900 116.990 -0.090 RESID 94 (Q): HA 4.094 4.094 4.274 -0.180 RESID 94 (Q): CA 57.731 57.731 57.633 0.098 RESID 94 (Q): CB 27.700 27.700 28.589 -0.889 RESID 94 (Q): H 7.320 7.320 7.628 -0.308 RESID 95 (K): N 119.190 119.190 118.840 0.350 RESID 95 (K): HA 4.137 4.137 4.230 -0.093 RESID 95 (K): CA 57.700 57.700 58.738 -1.038 RESID 95 (K): CB 31.800 31.800 33.265 -1.465 RESID 95 (K): H 7.590 7.590 7.592 -0.002 RESID 96 (V): N 111.000 111.000 117.144 -6.144 RESID 96 (V): HA 4.138 4.138 3.463 0.675 RESID 96 (V): CA 61.600 61.600 65.788 -4.188 RESID 96 (V): CB 31.500 31.500 31.254 0.246 RESID 96 (V): H 7.960 7.960 7.753 0.207 RESID 97 (Q): N 122.210 122.210 120.291 1.919 RESID 97 (Q): HA 4.030 4.030 3.969 0.061 RESID 97 (Q): CA 59.226 59.226 58.870 0.356 RESID 97 (Q): CB 24.578 24.578 27.005 -2.427 RESID 97 (Q): H 7.380 7.380 8.294 -0.914 RESID 98 (P): CA 65.400 65.400 63.310 2.090 RESID 98 (P): CB 30.336 30.336 32.242 -1.906 RESID 99 (Y): N 116.900 116.900 116.176 0.724 RESID 99 (Y): HA 4.480 4.480 4.191 0.289 RESID 99 (Y): CA 58.446 58.446 58.618 -0.172 RESID 99 (Y): CB 36.344 36.344 35.920 0.424 RESID 99 (Y): H 7.100 7.100 7.980 -0.880 RESID 100 (L): N 123.270 123.270 124.405 -1.135 RESID 100 (L): HA 3.964 3.964 4.624 -0.660 RESID 100 (L): CA 57.300 57.300 55.325 1.975 RESID 100 (L): CB 40.950 40.950 42.790 -1.840 RESID 100 (L): H 7.500 7.500 8.232 -0.732 RESID 101 (D): N 119.500 119.500 118.740 0.760 RESID 101 (D): HA 3.810 3.810 4.635 -0.825 RESID 101 (D): CA 58.200 58.200 54.593 3.607 RESID 101 (D): CB 39.100 39.100 40.250 -1.150 RESID 101 (D): H 8.450 8.450 8.133 0.317 RESID 102 (E): N 121.221 121.221 121.323 -0.102 RESID 102 (E): HA 4.222 4.222 3.959 0.263 RESID 102 (E): CA 59.200 59.200 58.863 0.337 RESID 102 (E): CB 31.100 31.100 28.724 2.376 RESID 102 (E): H 8.190 8.190 8.394 -0.204 RESID 103 (F): N 124.065 124.065 119.166 4.899 RESID 103 (F): HA 4.520 4.520 4.186 0.334 RESID 103 (F): CA 57.183 57.183 60.339 -3.156 RESID 103 (F): CB 38.608 38.608 38.007 0.601 RESID 103 (F): H 8.170 8.170 7.314 0.856 RESID 104 (Q): N 123.272 123.272 118.438 4.834 RESID 104 (Q): HA 4.222 4.222 4.098 0.124 RESID 104 (Q): CA 55.460 55.460 58.546 -3.086 RESID 104 (Q): CB 29.200 29.200 28.447 0.753 RESID 104 (Q): H 8.030 8.030 8.508 -0.478 RESID 105 (K): N 119.600 119.600 120.271 -0.671 RESID 105 (K): HA 4.136 4.136 4.062 0.074 RESID 105 (K): CA 57.830 57.830 59.403 -1.573 RESID 105 (K): CB 32.220 32.220 32.467 -0.246 RESID 105 (K): H 7.800 7.800 7.839 -0.039 RESID 106 (K): N 117.960 117.960 121.249 -3.289 RESID 106 (K): HA 4.093 4.093 4.065 0.028 RESID 106 (K): CA 57.860 57.860 59.283 -1.423 RESID 106 (K): CB 32.080 32.080 31.871 0.209 RESID 106 (K): H 7.740 7.740 8.060 -0.320 RESID 107 (W): N 119.320 119.320 119.581 -0.261 RESID 107 (W): HA 4.310 4.310 4.308 0.002 RESID 107 (W): CA 54.900 54.900 59.792 -4.892 RESID 107 (W): CB 28.400 28.400 29.560 -1.160 RESID 107 (W): H 8.390 8.390 7.784 0.606 RESID 108 (K): N 120.390 120.390 119.637 0.753 RESID 108 (K): HA 4.350 4.350 3.824 0.526 RESID 108 (K): CA 58.170 58.170 58.721 -0.551 RESID 108 (K): CB 30.250 30.250 32.248 -1.998 RESID 108 (K): H 7.420 7.420 7.907 -0.487 RESID 109 (E): N 120.220 120.220 121.231 -1.011 RESID 109 (E): HA 3.922 3.922 3.982 -0.060 RESID 109 (E): CA 58.230 58.230 59.554 -1.324 RESID 109 (E): CB 29.230 29.230 29.851 -0.621 RESID 109 (E): H 7.800 7.800 7.626 0.174 RESID 110 (D): N 121.678 121.678 119.593 2.085 RESID 110 (D): HA 4.096 4.096 4.247 -0.151 RESID 110 (D): CA 57.514 57.514 57.466 0.048 RESID 110 (D): CB 40.005 40.005 40.612 -0.607 RESID 110 (D): H 8.220 8.220 8.438 -0.218 RESID 111 (V): N 123.537 123.537 117.628 5.909 RESID 111 (V): CA 66.380 66.380 65.487 0.893 RESID 111 (V): CB 30.800 30.800 30.931 -0.131 RESID 111 (V): H 9.170 9.170 7.187 1.983 RESID 112 (E): N 120.200 120.200 120.436 -0.236 RESID 112 (E): HA 4.179 4.179 3.951 0.228 RESID 112 (E): CA 58.431 58.431 59.556 -1.125 RESID 112 (E): CB 27.878 27.878 29.362 -1.484 RESID 112 (E): H 7.540 7.540 7.203 0.337 RESID 113 (L): N 120.815 120.815 118.222 2.593 RESID 113 (L): HA 4.439 4.439 3.788 0.651 RESID 113 (L): CA 53.800 53.800 57.637 -3.837 RESID 113 (L): CB 41.060 41.060 40.720 0.340 RESID 113 (L): H 7.900 7.900 7.420 0.480 RESID 114 (Y): N 120.920 120.920 120.100 0.820 RESID 114 (Y): HA 4.520 4.520 4.035 0.485 RESID 114 (Y): CA 56.942 56.942 61.776 -4.834 RESID 114 (Y): CB 37.834 37.834 38.168 -0.334 RESID 114 (Y): H 8.370 8.370 8.006 0.364 RESID 115 (R): N 118.260 118.260 117.618 0.642 RESID 115 (R): HA 4.820 4.820 3.954 0.866 RESID 115 (R): CA 55.700 55.700 59.419 -3.719 RESID 115 (R): CB 30.600 30.600 29.508 1.092 RESID 115 (R): H 7.630 7.630 8.069 -0.439 RESID 116 (Q): N 116.670 116.670 117.335 -0.665 RESID 116 (Q): HA 4.480 4.480 4.080 0.400 RESID 116 (Q): CA 57.100 57.100 58.191 -1.091 RESID 116 (Q): CB 28.060 28.060 28.194 -0.134 RESID 116 (Q): H 7.980 7.980 7.377 0.603 RESID 117 (K): N 119.200 119.200 120.093 -0.893 RESID 117 (K): HA 4.211 4.211 3.769 0.442 RESID 117 (K): CA 56.700 56.700 58.401 -1.701 RESID 117 (K): CB 32.100 32.100 31.429 0.671 RESID 117 (K): H 7.780 7.780 7.447 0.333 RESID 118 (A): N 122.740 122.740 120.228 2.512 RESID 118 (A): HA 4.179 4.179 4.040 0.139 RESID 118 (A): CA 52.100 52.100 53.501 -1.401 RESID 118 (A): CB 18.100 18.100 19.159 -1.059 RESID 118 (A): H 8.100 8.100 8.164 -0.064 RESID 119 (S): N 115.840 115.840 114.691 1.149 RESID 119 (S): HA 4.210 4.210 4.912 -0.702 RESID 119 (S): CA 55.900 55.900 54.281 1.619 RESID 119 (S): CB 62.900 62.900 63.661 -0.761 RESID 119 (S): H 7.800 7.800 7.519 0.281 RESID 120 (P): CA 63.074 63.074 63.143 -0.069 RESID 120 (P): CB 31.408 31.408 31.983 -0.575 RESID 121 (Q): N 120.800 120.800 126.902 -6.102 RESID 121 (Q): HA 4.350 4.350 4.047 0.303 RESID 121 (Q): CA 55.800 55.800 58.864 -3.064 RESID 121 (Q): CB 28.300 28.300 27.726 0.574 RESID 121 (Q): H 8.450 8.450 8.566 -0.116 RESID 122 (G): N 109.991 109.991 107.081 2.910 RESID 122 (G): CA 44.500 44.500 46.264 -1.764 RESID 122 (G): H 8.380 8.380 8.910 -0.530 RESID 123 (A): N 124.866 124.866 124.584 0.282 RESID 123 (A): HA 4.280 4.280 3.974 0.306 RESID 123 (A): CA 52.440 52.440 55.304 -2.864 RESID 123 (A): CB 18.530 18.530 18.513 0.017 RESID 123 (A): H 8.200 8.200 8.006 0.194 RESID 124 (E): N 120.000 120.000 118.003 1.997 RESID 124 (E): HA 4.265 4.265 4.148 0.117 RESID 124 (E): CA 56.533 56.533 58.203 -1.670 RESID 124 (E): CB 29.150 29.150 29.286 -0.136 RESID 124 (E): H 8.510 8.510 7.793 0.717 RESID 125 (L): N 122.740 122.740 123.405 -0.665 RESID 125 (L): HA 4.222 4.222 4.078 0.144 RESID 125 (L): CA 55.600 55.600 58.249 -2.649 RESID 125 (L): CB 41.500 41.500 41.553 -0.053 RESID 125 (L): H 8.110 8.110 8.469 -0.359 RESID 126 (Q): N 120.616 120.616 116.368 4.248 RESID 126 (Q): HA 4.140 4.140 4.064 0.076 RESID 126 (Q): CA 56.600 56.600 58.339 -1.739 RESID 126 (Q): CB 28.200 28.200 28.109 0.091 RESID 126 (Q): H 8.190 8.190 8.171 0.019 RESID 127 (E): N 121.221 121.221 120.827 0.394 RESID 127 (E): HA 4.480 4.480 4.084 0.396 RESID 127 (E): CA 57.800 57.800 59.206 -1.406 RESID 127 (E): CB 28.000 28.000 29.674 -1.674 RESID 127 (E): H 8.130 8.130 7.706 0.424 RESID 128 (S): N 117.960 117.960 115.170 2.790 RESID 128 (S): HA 4.140 4.140 4.438 -0.298 RESID 128 (S): CA 57.800 57.800 61.128 -3.328 RESID 128 (S): CB 63.860 63.860 63.369 0.491 RESID 128 (S): H 8.580 8.580 8.497 0.083 RESID 129 (A): N 132.300 132.300 125.671 6.629 RESID 129 (A): CA 53.505 53.505 54.446 -0.941 RESID 129 (A): CB 18.600 18.600 18.760 -0.160 RESID 129 (A): H 7.980 7.980 7.923 0.057 RESID 130 (R): N 119.553 119.553 115.183 4.370 RESID 130 (R): HA 4.274 4.274 4.557 -0.283 RESID 130 (R): CA 55.300 55.300 55.670 -0.370 RESID 130 (R): CB 31.600 31.600 30.493 1.107 RESID 130 (R): H 8.150 8.150 7.424 0.726 RESID 131 (Q): N 117.960 117.960 118.365 -0.405 RESID 131 (Q): HA 4.350 4.350 4.456 -0.106 RESID 131 (Q): CA 56.066 56.066 56.205 -0.139 RESID 131 (Q): CB 29.000 29.000 29.755 -0.755 RESID 131 (Q): H 7.880 7.880 7.650 0.230 RESID 132 (K): N 121.357 121.357 121.317 0.040 RESID 132 (K): HA 4.136 4.136 4.040 0.096 RESID 132 (K): CA 56.800 56.800 59.801 -3.001 RESID 132 (K): CB 31.100 31.100 32.522 -1.422 RESID 132 (K): H 7.892 7.892 8.666 -0.774 RESID 133 (L): N 120.620 120.620 116.632 3.988 RESID 133 (L): HA 4.480 4.480 4.443 0.037 RESID 133 (L): CA 53.900 53.900 55.977 -2.077 RESID 133 (L): CB 41.230 41.230 43.630 -2.400 RESID 133 (L): H 8.320 8.320 7.644 0.676 RESID 134 (Q): N 121.147 121.147 114.899 6.248 RESID 134 (Q): HA 4.222 4.222 4.410 -0.188 RESID 134 (Q): CA 56.146 56.146 55.478 0.668 RESID 134 (Q): CB 31.813 31.813 29.214 2.599 RESID 134 (Q): H 7.870 7.870 7.987 -0.117 RESID 135 (E): N 121.678 121.678 121.148 0.530 RESID 135 (E): HA 4.136 4.136 4.434 -0.297 RESID 135 (E): CA 55.904 55.904 55.320 0.584 RESID 135 (E): CB 28.953 28.953 28.003 0.950 RESID 135 (E): H 7.892 7.892 8.851 -0.959 RESID 136 (L): N 121.357 121.357 125.847 -4.490 RESID 136 (L): HA 4.351 4.351 4.349 0.002 RESID 136 (L): CA 54.765 54.765 55.030 -0.265 RESID 136 (L): CB 41.823 41.823 39.971 1.852 RESID 136 (L): H 7.962 7.962 7.850 0.112 RESID 137 (Q): N 124.866 124.866 119.531 5.335 RESID 137 (Q): HA 4.222 4.222 4.554 -0.332 RESID 137 (Q): CA 56.300 56.300 54.775 1.525 RESID 137 (Q): CB 28.000 28.000 31.667 -3.667 RESID 137 (Q): H 7.938 7.938 8.142 -0.204 RESID 138 (G): N 111.054 111.054 108.067 2.987 RESID 138 (G): CA 44.800 44.800 45.399 -0.599 RESID 138 (G): H 8.410 8.410 8.489 -0.079 RESID 139 (R): N 116.366 116.366 119.150 -2.784 RESID 139 (R): HA 4.230 4.230 4.423 -0.193 RESID 139 (R): CA 56.300 56.300 55.425 0.875 RESID 139 (R): CB 28.700 28.700 30.381 -1.681 RESID 139 (R): H 8.080 8.080 8.069 0.011 RESID 140 (L): N 126.460 126.460 118.661 7.799 RESID 140 (L): HA 4.220 4.220 4.261 -0.041 RESID 140 (L): CA 56.500 56.500 55.479 1.021 RESID 140 (L): CB 41.496 41.496 41.753 -0.257 RESID 140 (L): H 7.740 7.740 8.097 -0.357 RESID 141 (S): N 119.190 119.190 116.701 2.489 RESID 141 (S): HA 4.390 4.390 4.431 -0.041 RESID 141 (S): CA 56.384 56.384 57.859 -1.475 RESID 141 (S): CB 62.996 62.996 62.710 0.286 RESID 141 (S): H 8.430 8.430 7.700 0.730 RESID 142 (P): CA 64.840 64.840 64.675 0.165 RESID 142 (P): CB 31.345 31.345 31.577 -0.232 RESID 143 (V): N 116.900 116.900 114.867 2.033 RESID 143 (V): HA 4.100 4.100 4.295 -0.195 RESID 143 (V): CA 63.800 63.800 62.924 0.876 RESID 143 (V): CB 31.400 31.400 30.648 0.752 RESID 143 (V): H 7.780 7.780 7.711 0.069 RESID 144 (A): N 125.700 125.700 122.234 3.466 RESID 144 (A): HA 4.390 4.390 4.004 0.386 RESID 144 (A): CA 54.200 54.200 55.200 -1.000 RESID 144 (A): CB 18.361 18.361 18.124 0.237 RESID 144 (A): H 7.970 7.970 7.704 0.266 RESID 145 (E): N 120.000 120.000 118.952 1.048 RESID 145 (E): HA 3.920 3.920 3.968 -0.048 RESID 145 (E): CA 59.400 59.400 59.495 -0.095 RESID 145 (E): CB 28.400 28.400 28.924 -0.524 RESID 145 (E): H 8.600 8.600 7.767 0.833 RESID 146 (E): N 119.022 119.022 118.509 0.513 RESID 146 (E): HA 4.050 4.050 4.043 0.007 RESID 146 (E): CA 58.422 58.422 58.574 -0.152 RESID 146 (E): CB 28.172 28.172 28.681 -0.509 RESID 146 (E): H 8.070 8.070 8.463 -0.393 RESID 147 (F): N 117.023 117.023 122.938 -5.915 RESID 147 (F): HA 4.523 4.523 4.146 0.377 RESID 147 (F): CA 58.592 58.592 61.365 -2.773 RESID 147 (F): CB 40.344 40.344 39.297 1.047 RESID 147 (F): H 8.161 8.161 8.045 0.116 RESID 148 (R): N 120.085 120.085 119.655 0.430 RESID 148 (R): HA 4.136 4.136 3.990 0.146 RESID 148 (R): CA 57.700 57.700 59.637 -1.937 RESID 148 (R): CB 30.400 30.400 30.084 0.316 RESID 148 (R): H 8.325 8.325 8.592 -0.267 RESID 149 (D): N 118.530 118.530 117.773 0.757 RESID 149 (D): HA 4.310 4.310 4.414 -0.104 RESID 149 (D): CA 54.600 54.600 56.765 -2.165 RESID 149 (D): CB 41.000 41.000 40.776 0.224 RESID 149 (D): H 8.270 8.270 8.347 -0.077 RESID 150 (R): N 126.460 126.460 119.570 6.890 RESID 150 (R): HA 4.180 4.180 3.685 0.495 RESID 150 (R): CA 56.850 56.850 58.352 -1.502 RESID 150 (R): CB 30.451 30.451 29.602 0.849 RESID 150 (R): H 7.860 7.860 7.645 0.215 RESID 152 (R): CA 55.764 55.764 59.363 -3.599 RESID 152 (R): CB 30.014 30.014 30.612 -0.598 RESID 153 (T): N 115.832 115.832 113.105 2.727 RESID 153 (T): HA 4.350 4.350 4.037 0.313 RESID 153 (T): CA 61.200 61.200 66.389 -5.189 RESID 153 (T): CB 69.400 69.400 68.701 0.699 RESID 153 (T): H 8.170 8.170 8.203 -0.033 RESID 154 (H): N 129.120 129.120 120.597 8.523 RESID 154 (H): HA 4.650 4.650 4.237 0.413 RESID 154 (H): CA 56.800 56.800 58.378 -1.578 RESID 154 (H): CB 30.400 30.400 28.669 1.731 RESID 154 (H): H 7.950 7.950 8.002 -0.052 RESID 155 (V): N 120.620 120.620 117.941 2.679 RESID 155 (V): HA 4.012 4.012 3.693 0.319 RESID 155 (V): CA 62.300 62.300 65.948 -3.648 RESID 155 (V): CB 31.600 31.600 30.970 0.630 RESID 155 (V): H 7.910 7.910 7.612 0.298 RESID 156 (D): N 121.147 121.147 119.623 1.524 RESID 156 (D): HA 4.440 4.440 4.456 -0.016 RESID 156 (D): CA 57.384 57.384 57.081 0.303 RESID 156 (D): CB 40.140 40.140 40.847 -0.707 RESID 156 (D): H 8.100 8.100 7.623 0.477 RESID 157 (S): N 116.366 116.366 116.893 -0.527 RESID 157 (S): HA 4.220 4.220 4.151 0.069 RESID 157 (S): CA 61.500 61.500 61.959 -0.459 RESID 157 (S): CB 62.500 62.500 63.375 -0.875 RESID 157 (S): H 8.700 8.700 8.381 0.319 RESID 158 (L): N 123.272 123.272 122.899 0.373 RESID 158 (L): HA 4.520 4.520 4.417 0.103 RESID 158 (L): CA 57.140 57.140 58.033 -0.893 RESID 158 (L): CB 40.900 40.900 42.000 -1.100 RESID 158 (L): H 7.790 7.790 8.822 -1.032 RESID 159 (R): N 119.553 119.553 116.761 2.792 RESID 159 (R): HA 4.530 4.530 4.166 0.364 RESID 159 (R): CA 56.800 56.800 58.895 -2.095 RESID 159 (R): CB 29.000 29.000 30.200 -1.200 RESID 159 (R): H 8.650 8.650 7.736 0.914 RESID 160 (T): N 115.304 115.304 115.710 -0.406 RESID 160 (T): HA 3.880 3.880 4.091 -0.211 RESID 160 (T): CA 65.300 65.300 66.546 -1.246 RESID 160 (T): CB 68.900 68.900 68.623 0.277 RESID 160 (T): H 8.100 8.100 8.222 -0.122 RESID 161 (Q): N 122.440 122.440 118.762 3.678 RESID 161 (Q): HA 4.220 4.220 4.380 -0.160 RESID 161 (Q): CA 56.900 56.900 58.101 -1.201 RESID 161 (Q): CB 26.160 26.160 29.301 -3.141 RESID 161 (Q): H 8.070 8.070 7.976 0.094 RESID 162 (L): N 115.398 115.398 121.512 -6.114 RESID 162 (L): HA 4.220 4.220 4.541 -0.321 RESID 162 (L): CA 56.500 56.500 55.899 0.601 RESID 162 (L): CB 41.000 41.000 41.060 -0.060 RESID 162 (L): H 7.980 7.980 7.687 0.293 RESID 163 (A): N 122.210 122.210 123.155 -0.945 RESID 163 (A): HA 4.260 4.260 4.156 0.104 RESID 163 (A): CA 56.560 56.560 57.130 -0.570 RESID 163 (A): CB 15.000 15.000 16.258 -1.258 RESID 163 (A): H 7.460 7.460 8.345 -0.885 RESID 164 (P): CA 62.800 62.800 65.938 -3.138 RESID 164 (P): CB 31.500 31.500 31.190 0.310 RESID 165 (H): N 120.080 120.080 116.930 3.150 RESID 165 (H): HA 4.390 4.390 4.282 0.108 RESID 165 (H): CA 56.000 56.000 59.302 -3.302 RESID 165 (H): CB 28.400 28.400 29.755 -1.355 RESID 165 (H): H 8.060 8.060 7.807 0.253 RESID 166 (S): N 116.366 116.366 114.752 1.614 RESID 166 (S): HA 4.300 4.300 3.992 0.308 RESID 166 (S): CA 61.200 61.200 61.555 -0.355 RESID 166 (S): CB 63.000 63.000 62.982 0.018 RESID 166 (S): H 8.040 8.040 8.213 -0.173 RESID 167 (E): N 121.678 121.678 121.833 -0.155 RESID 167 (E): HA 3.922 3.922 4.008 -0.086 RESID 167 (E): CA 62.800 62.800 59.567 3.233 RESID 167 (E): CB 31.100 31.100 29.472 1.628 RESID 167 (E): H 7.760 7.760 7.923 -0.163 RESID 168 (Q): N 121.147 121.147 118.781 2.366 RESID 168 (Q): HA 4.320 4.320 4.083 0.237 RESID 168 (Q): CA 55.300 55.300 58.938 -3.638 RESID 168 (Q): CB 28.200 28.200 28.827 -0.627 RESID 168 (Q): H 8.450 8.450 8.454 -0.004 RESID 170 (R): CA 58.370 58.370 59.484 -1.114 RESID 170 (R): CB 28.900 28.900 30.084 -1.184 RESID 171 (E): N 117.960 117.960 119.180 -1.220 RESID 171 (E): HA 4.140 4.140 4.247 -0.107 RESID 171 (E): CA 57.300 57.300 59.205 -1.905 RESID 171 (E): CB 29.200 29.200 29.730 -0.530 RESID 171 (E): H 7.730 7.730 8.220 -0.490 RESID 172 (S): N 116.366 116.366 116.811 -0.445 RESID 172 (S): HA 4.270 4.270 4.151 0.119 RESID 172 (S): CA 58.000 58.000 61.992 -3.992 RESID 172 (S): CB 63.000 63.000 63.020 -0.020 RESID 172 (S): H 8.320 8.320 8.341 -0.021 RESID 173 (L): N 124.866 124.866 121.761 3.105 RESID 173 (L): HA 4.352 4.352 4.114 0.238 RESID 173 (L): CA 54.540 54.540 57.361 -2.821 RESID 173 (L): CB 41.400 41.400 41.397 0.003 RESID 173 (L): H 8.260 8.260 7.929 0.331 RESID 174 (A): N 126.460 126.460 121.584 4.876 RESID 174 (A): HA 4.270 4.270 3.726 0.544 RESID 174 (A): CA 55.400 55.400 54.909 0.491 RESID 174 (A): CB 17.200 17.200 17.902 -0.702 RESID 174 (A): H 8.210 8.210 7.504 0.706 RESID 175 (Q): N 117.430 117.430 117.974 -0.544 RESID 175 (Q): HA 4.060 4.060 3.994 0.066 RESID 175 (Q): CA 58.600 58.600 58.500 0.100 RESID 175 (Q): CB 27.400 27.400 28.694 -1.294 RESID 175 (Q): H 8.450 8.450 7.738 0.712 RESID 176 (R): N 119.550 119.550 121.007 -1.457 RESID 176 (R): HA 4.180 4.180 3.982 0.198 RESID 176 (R): CA 56.900 56.900 59.206 -2.307 RESID 176 (R): CB 29.300 29.300 30.073 -0.773 RESID 176 (R): H 8.070 8.070 7.827 0.243 RESID 177 (L): N 115.840 115.840 116.767 -0.927 RESID 177 (L): HA 4.180 4.180 3.910 0.270 RESID 177 (L): CA 56.900 56.900 57.988 -1.088 RESID 177 (L): CB 40.100 40.100 40.693 -0.593 RESID 177 (L): H 8.330 8.330 7.636 0.694 RESID 178 (A): N 121.220 121.220 120.774 0.446 RESID 178 (A): HA 3.880 3.880 3.947 -0.067 RESID 178 (A): CA 54.600 54.600 54.736 -0.136 RESID 178 (A): CB 16.900 16.900 17.991 -1.091 RESID 178 (A): H 8.570 8.570 7.623 0.947 RESID 179 (E): N 118.490 118.490 120.572 -2.082 RESID 179 (E): HA 4.180 4.180 4.044 0.136 RESID 179 (E): CA 56.600 56.600 59.151 -2.551 RESID 179 (E): CB 29.000 29.000 29.603 -0.603 RESID 179 (E): H 7.680 7.680 7.846 -0.166 RESID 180 (L): N 117.730 117.730 118.657 -0.927 RESID 180 (L): HA 4.265 4.265 3.936 0.329 RESID 180 (L): CA 55.020 55.020 57.091 -2.071 RESID 180 (L): CB 41.100 41.100 41.496 -0.396 RESID 180 (L): H 7.680 7.680 7.399 0.281 RESID 181 (K): N 117.400 117.400 118.361 -0.961 RESID 181 (K): HA 4.480 4.480 3.908 0.572 RESID 181 (K): CA 61.900 61.900 58.674 3.226 RESID 181 (K): CB 31.800 31.800 32.559 -0.759 RESID 181 (K): H 7.510 7.510 7.866 -0.356 RESID 182 (S): N 114.010 114.010 114.577 -0.567 RESID 182 (S): HA 4.350 4.350 4.250 0.100 RESID 182 (S): CA 58.000 58.000 59.639 -1.639 RESID 182 (S): CB 63.300 63.300 64.382 -1.082 RESID 182 (S): H 7.920 7.920 8.021 -0.101 RESID 183 (N): N 123.040 123.040 117.431 5.609 RESID 183 (N): HA 4.310 4.310 4.807 -0.497 RESID 183 (N): CA 55.115 55.115 52.707 2.408 RESID 183 (N): CB 37.838 37.838 40.081 -2.243 RESID 183 (N): H 8.250 8.250 7.705 0.545 RESID 184 (P): CA 63.180 63.180 63.028 0.152 RESID 184 (P): CB 31.400 31.400 31.481 -0.081 RESID 185 (T): N 114.240 114.240 120.557 -6.317 RESID 185 (T): HA 4.270 4.270 3.982 0.288 RESID 185 (T): CA 61.200 61.200 65.377 -4.177 RESID 185 (T): CB 69.100 69.100 69.108 -0.007 RESID 185 (T): H 8.150 8.150 8.332 -0.182 RESID 186 (L): N 123.270 123.270 116.623 6.647 RESID 186 (L): HA 4.350 4.350 4.202 0.148 RESID 186 (L): CA 55.000 55.000 55.816 -0.816 RESID 186 (L): CB 41.000 41.000 41.662 -0.662 RESID 186 (L): H 8.430 8.430 7.982 0.448 RESID 187 (N): N 119.020 119.020 117.092 1.928 RESID 187 (N): HA 4.530 4.530 3.697 0.833 RESID 187 (N): CA 53.400 53.400 53.443 -0.043 RESID 187 (N): CB 37.900 37.900 37.437 0.463 RESID 187 (N): H 8.370 8.370 8.208 0.162 RESID 188 (E): N 123.270 123.270 118.360 4.910 RESID 188 (E): HA 4.000 4.000 3.884 0.116 RESID 188 (E): CA 61.700 61.700 59.374 2.326 RESID 188 (E): CB 32.100 32.100 30.314 1.786 RESID 188 (E): H 7.870 7.870 8.802 -0.932 RESID 189 (Y): N 122.210 122.210 114.407 7.803 RESID 189 (Y): HA 4.440 4.440 4.606 -0.166 RESID 189 (Y): CA 57.120 57.120 57.427 -0.307 RESID 189 (Y): CB 40.000 40.000 37.383 2.617 RESID 189 (Y): H 8.590 8.590 7.988 0.602 RESID 190 (H): N 124.866 124.866 118.091 6.775 RESID 190 (H): HA 4.780 4.780 4.339 0.441 RESID 190 (H): CA 56.000 56.000 58.345 -2.345 RESID 190 (H): CB 29.400 29.400 30.209 -0.809 RESID 190 (H): H 8.420 8.420 8.557 -0.137 RESID 191 (S): N 117.429 117.429 113.065 4.364 RESID 191 (S): HA 4.140 4.140 4.786 -0.646 RESID 191 (S): CA 58.140 58.140 57.992 0.148 RESID 191 (S): CB 63.140 63.140 62.438 0.702 RESID 191 (S): H 8.270 8.270 8.227 0.043 RESID 192 (S): N 124.335 124.335 121.455 2.880 RESID 192 (S): HA 4.730 4.730 4.190 0.540 RESID 192 (S): CA 59.020 59.020 60.329 -1.309 RESID 192 (S): CB 63.000 63.000 63.619 -0.619 RESID 192 (S): H 8.010 8.010 8.057 -0.047 RESID 193 (A): N 125.930 125.930 120.635 5.295 RESID 193 (A): HA 4.310 4.310 4.397 -0.087 RESID 193 (A): CA 52.300 52.300 52.286 0.014 RESID 193 (A): CB 18.000 18.000 18.977 -0.978 RESID 193 (A): H 8.100 8.100 8.289 -0.189 RESID 194 (K): N 126.460 126.460 119.722 6.738 RESID 194 (K): HA 4.220 4.220 4.464 -0.244 RESID 194 (K): CA 56.600 56.600 56.411 0.189 RESID 194 (K): CB 33.000 33.000 35.400 -2.400 RESID 194 (K): H 7.860 7.860 7.606 0.254 RESID 195 (S): N 117.429 117.429 115.258 2.171 RESID 195 (S): HA 4.430 4.430 4.246 0.184 RESID 195 (S): CA 58.499 58.499 59.201 -0.702 RESID 195 (S): CB 63.129 63.129 62.069 1.060 RESID 195 (S): H 8.240 8.240 8.873 -0.633 RESID 196 (H): N 122.440 122.440 117.681 4.759 RESID 196 (H): HA 4.222 4.222 4.257 -0.035 RESID 196 (H): CA 55.743 55.743 58.320 -2.577 RESID 196 (H): CB 28.566 28.566 29.731 -1.165 RESID 196 (H): H 8.044 8.044 8.758 -0.714 RESID 197 (L): N 117.429 117.429 119.409 -1.980 RESID 197 (L): HA 4.179 4.179 3.908 0.271 RESID 197 (L): CA 54.540 54.540 57.597 -3.057 RESID 197 (L): CB 40.040 40.040 41.587 -1.547 RESID 197 (L): H 8.044 8.044 7.985 0.059 RESID 198 (K): N 117.430 117.430 119.343 -1.913 RESID 198 (K): HA 4.140 4.140 3.957 0.183 RESID 198 (K): CA 57.600 57.600 59.645 -2.045 RESID 198 (K): CB 32.000 32.000 31.730 0.270 RESID 198 (K): H 7.510 7.510 7.465 0.045 RESID 199 (S): N 114.315 114.315 115.617 -1.302 RESID 199 (S): HA 4.310 4.310 4.136 0.174 RESID 199 (S): CA 62.000 62.000 61.749 0.251 RESID 199 (S): CB 63.600 63.600 63.132 0.468 RESID 199 (S): H 7.930 7.930 8.323 -0.393 RESID 200 (L): N 124.335 124.335 122.469 1.866 RESID 200 (L): HA 4.260 4.260 4.265 -0.005 RESID 200 (L): CA 55.200 55.200 57.510 -2.310 RESID 200 (L): CB 41.200 41.200 41.819 -0.619 RESID 200 (L): H 8.170 8.170 7.418 0.752 RESID 201 (G): N 109.990 109.990 106.270 3.720 RESID 201 (G): CA 44.700 44.700 46.852 -2.152 RESID 201 (G): H 8.290 8.290 7.978 0.312 RESID 202 (E): N 126.460 126.460 119.630 6.830 RESID 202 (E): HA 4.220 4.220 4.191 0.029 RESID 202 (E): CA 56.600 56.600 58.437 -1.837 RESID 202 (E): CB 32.800 32.800 29.741 3.058 RESID 202 (E): H 7.750 7.750 7.848 -0.098 RESID 203 (K): CA 55.775 55.775 54.794 0.981 RESID 203 (K): CB 32.283 32.283 32.885 -0.602 RESID 204 (A): N 125.390 125.390 120.670 4.720 RESID 204 (A): HA 4.310 4.310 4.585 -0.275 RESID 204 (A): CA 52.000 52.000 50.718 1.282 RESID 204 (A): CB 18.400 18.400 21.117 -2.717 RESID 204 (A): H 8.180 8.180 7.210 0.970 RESID 205 (R): N 121.150 121.150 119.200 1.950 RESID 205 (R): HA 4.270 4.270 4.317 -0.047 RESID 205 (R): CA 56.384 56.384 55.515 0.869 RESID 205 (R): CB 29.193 29.193 29.276 -0.083 RESID 205 (R): H 8.350 8.350 8.660 -0.310 RESID 206 (P): CA 62.600 62.600 64.924 -2.325 RESID 206 (P): CB 31.400 31.400 31.891 -0.491 RESID 207 (A): N 125.400 125.400 118.328 7.072 RESID 207 (A): HA 4.308 4.308 4.264 0.044 RESID 207 (A): CA 51.700 51.700 53.763 -2.063 RESID 207 (A): CB 18.200 18.200 18.548 -0.348 RESID 207 (A): H 8.400 8.400 7.909 0.491 RESID 208 (L): N 121.680 121.680 119.095 2.585 RESID 208 (L): HA 4.480 4.480 4.248 0.232 RESID 208 (L): CA 55.100 55.100 55.922 -0.822 RESID 208 (L): CB 41.200 41.200 42.367 -1.167 RESID 208 (L): H 8.180 8.180 7.526 0.654 RESID 209 (E): N 121.147 121.147 120.607 0.540 RESID 209 (E): HA 4.180 4.180 3.874 0.306 RESID 209 (E): CA 56.477 56.477 60.009 -3.532 RESID 209 (E): CB 29.250 29.250 28.953 0.297 RESID 209 (E): H 8.380 8.380 8.345 0.035 RESID 210 (D): N 121.147 121.147 118.768 2.379 RESID 210 (D): HA 4.260 4.260 4.487 -0.227 RESID 210 (D): CA 55.000 55.000 57.154 -2.154 RESID 210 (D): CB 37.200 37.200 40.778 -3.578 RESID 210 (D): H 8.280 8.280 8.321 -0.041 RESID 211 (L): N 122.210 122.210 119.380 2.830 RESID 211 (L): HA 4.220 4.220 4.376 -0.156 RESID 211 (L): CA 57.400 57.400 56.676 0.724 RESID 211 (L): CB 39.430 39.430 41.732 -2.302 RESID 211 (L): H 8.640 8.640 7.526 1.114 RESID 212 (R): N 119.550 119.550 118.058 1.492 RESID 212 (R): HA 4.220 4.220 3.894 0.326 RESID 212 (R): CA 57.400 57.400 58.891 -1.491 RESID 212 (R): CB 29.600 29.600 30.369 -0.769 RESID 212 (R): H 7.910 7.910 8.131 -0.221 RESID 213 (H): CA 56.200 56.200 58.328 -2.128 RESID 213 (H): CB 31.900 31.900 30.777 1.123 RESID 214 (S): N 116.366 116.366 115.437 0.929 RESID 214 (S): HA 4.265 4.265 4.565 -0.300 RESID 214 (S): CA 61.100 61.100 58.006 3.094 RESID 214 (S): CB 63.100 63.100 63.222 -0.122 RESID 214 (S): H 8.140 8.140 7.722 0.418 RESID 215 (L): N 130.565 130.565 127.973 2.592 RESID 215 (L): HA 4.730 4.730 4.710 0.020 RESID 215 (L): CA 54.900 54.900 53.893 1.007 RESID 215 (L): CB 42.000 42.000 45.088 -3.088 RESID 215 (L): H 7.890 7.890 8.467 -0.577 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.147 -1.709 ----- RESID 4 (Q): -1.336 0.111 ----- -2.933 -0.043 -0.510 RESID 5 (S): 9.093 0.474 ----- 0.334 0.044 0.476 RESID 6 (Q): 3.148 ----- ----- -2.321 -0.144 -0.167 RESID 7 (W): -0.374 0.013 ----- -0.619 -0.904 -0.053 RESID 8 (D): 1.955 0.420 ----- -0.468 -1.564 1.218 RESID 9 (K): 0.207 0.100 ----- -0.950 -0.980 0.617 RESID 10 (V): 3.885 -0.389 ----- -0.982 -0.006 -0.630 RESID 11 (K): 3.066 0.024 ----- 0.231 -0.798 0.985 RESID 12 (D): -0.925 -0.306 ----- -0.178 -1.121 0.161 RESID 13 (F): -2.201 0.516 ----- -1.864 0.680 -0.033 RESID 14 (A): -0.364 0.266 ----- -0.120 -0.734 1.494 RESID 15 (N): 4.455 0.171 ----- 0.853 0.112 1.358 RESID 16 (V): -5.024 -0.094 ----- -3.172 0.129 0.311 RESID 17 (Y): -5.727 0.355 ----- -1.736 1.875 -0.206 RESID 18 (V): -6.733 0.758 ----- -3.117 -0.253 0.783 RESID 19 (D): 3.143 0.128 ----- -1.283 -2.264 0.685 RESID 20 (A): -4.203 -0.084 ----- -1.213 -0.322 -0.930 RESID 21 (V): 0.945 0.280 ----- 0.794 -0.916 -0.287 RESID 22 (K): 1.831 0.264 ----- -0.049 -0.843 0.051 RESID 23 (D): 2.497 0.052 ----- -0.453 -2.062 1.040 RESID 24 (S): 3.516 0.210 ----- 0.759 0.070 0.159 RESID 25 (G): -2.210 ----- ----- -2.169 ----- -0.166 RESID 26 (R): 2.703 0.157 ----- -4.450 -1.800 0.434 RESID 27 (D): 2.473 -0.345 ----- 0.404 -1.034 0.126 RESID 28 (Y): 0.084 -0.071 ----- -2.840 -0.565 -0.128 RESID 29 (V): 4.785 0.506 ----- 1.516 -0.445 0.043 RESID 30 (S): 1.883 -0.029 ----- -0.725 -0.781 1.411 RESID 31 (Q): -0.235 0.146 ----- -0.019 -0.503 0.262 RESID 32 (F): -2.272 0.130 ----- -0.640 -1.746 -0.349 RESID 33 (E): 3.846 1.271 ----- 0.498 0.244 0.413 RESID 34 (S): -3.507 0.112 ----- -2.230 0.376 0.263 RESID 35 (S): 2.052 0.827 ----- -3.256 2.081 -0.299 RESID 36 (S): -2.761 0.253 ----- -3.299 0.644 0.625 RESID 37 (L): 0.508 0.076 ----- -0.475 -0.614 0.915 RESID 38 (G): 2.314 ----- ----- -0.381 ----- -0.716 RESID 39 (Q): -1.574 0.050 ----- -1.624 0.353 0.122 RESID 40 (Q): -0.235 -0.065 ----- -1.044 0.329 -0.042 RESID 41 (L): -5.258 0.215 ----- -2.751 -0.369 0.196 RESID 42 (N): -1.606 0.080 ----- -2.879 -1.687 -0.025 RESID 43 (L): -2.533 0.072 ----- -2.296 -0.087 1.703 RESID 44 (N): 2.037 0.090 ----- -3.957 -2.410 0.852 RESID 45 (L): 0.845 -0.149 ----- -2.251 -0.245 1.223 RESID 46 (L): -2.573 0.109 ----- -3.106 -2.328 1.226 RESID 47 (E): 4.162 0.080 ----- -1.564 -0.613 -0.616 RESID 48 (N): -0.640 -0.345 ----- -1.814 -0.030 -0.094 RESID 49 (W): -1.183 -0.121 ----- -3.744 -1.669 0.331 RESID 50 (D): 8.970 0.148 ----- -0.777 -3.378 0.745 RESID 51 (T): -1.058 -0.318 ----- 0.319 -1.055 -0.410 RESID 52 (L): -2.715 0.057 ----- -1.499 -1.288 -0.593 RESID 53 (G): -3.050 ----- ----- -0.073 ----- 0.176 RESID 54 (S): -3.314 0.072 ----- -2.356 -0.271 -0.216 RESID 55 (T): -2.817 -0.642 ----- 0.772 -0.771 0.116 RESID 56 (V): 5.835 -0.799 ----- 6.039 -1.970 0.106 RESID 57 (S): 0.895 -0.030 ----- -0.255 -0.533 -0.707 RESID 58 (Q): 13.843 -0.124 ----- -0.682 0.280 -0.003 RESID 59 (L): 2.476 0.229 ----- -3.292 0.194 -0.186 RESID 60 (Q): 1.530 0.176 ----- -3.291 -0.292 -0.373 RESID 61 (E): 2.028 0.225 ----- -2.335 -0.914 0.039 RESID 62 (R): 0.886 -0.057 ----- -0.132 -0.918 -0.613 RESID 63 (L): -1.944 0.012 ----- -1.211 -0.236 0.494 RESID 64 (G): -3.390 ----- ----- -3.880 ----- -1.062 RESID 65 (P): ----- ----- ----- -1.973 -0.139 ----- RESID 66 (L): 4.007 0.356 ----- -5.713 2.221 0.520 RESID 67 (T): -0.974 0.394 ----- -6.761 2.580 -0.189 RESID 68 (R): 0.312 0.243 ----- -0.692 -1.168 1.433 RESID 69 (D): -3.632 -0.107 ----- -2.239 -1.192 0.191 RESID 70 (F): 0.875 0.289 ----- 1.316 0.547 0.222 RESID 71 (W): -2.152 0.794 ----- -3.255 -0.617 -0.086 RESID 72 (D): 3.745 0.890 ----- -0.958 -0.223 0.635 RESID 73 (N): -1.419 -0.125 ----- -2.012 1.172 0.038 RESID 74 (L): 3.705 0.011 ----- -2.989 -0.807 -0.052 RESID 75 (E): 0.820 0.217 ----- -0.920 -0.352 0.411 RESID 76 (K): -0.636 0.021 ----- -0.542 0.012 0.341 RESID 77 (E): -3.209 0.378 ----- -5.344 -1.017 0.492 RESID 78 (T): 7.928 0.548 ----- 1.686 0.809 -0.711 RESID 79 (D): -1.816 0.142 ----- 0.149 -1.524 1.154 RESID 80 (W): 1.923 -0.045 ----- -0.981 -3.348 -0.156 RESID 81 (V): 1.552 0.433 ----- -5.053 -1.793 -0.727 RESID 82 (R): -0.796 0.525 ----- -0.946 -0.275 -1.284 RESID 83 (Q): -0.296 0.276 ----- -2.830 0.373 0.323 RESID 84 (E): 0.236 0.154 ----- -0.948 -0.425 -0.422 RESID 85 (M): -2.978 0.298 ----- -4.193 0.860 0.350 RESID 86 (N): 2.531 0.074 ----- 0.257 -0.608 0.841 RESID 87 (K): -0.122 0.232 ----- -0.818 -1.299 -0.415 RESID 88 (D): 2.319 0.080 ----- -0.228 -1.116 -0.648 RESID 89 (L): 2.501 0.572 ----- -1.570 -1.190 1.506 RESID 90 (E): 1.949 -0.070 ----- 0.543 -1.163 0.505 RESID 91 (E): -0.926 -0.007 ----- -0.635 -1.310 -0.606 RESID 92 (V): 6.485 -0.095 ----- -0.404 -2.872 0.159 RESID 93 (K): 3.110 -0.380 ----- 1.305 -0.698 1.333 RESID 94 (Q): -0.090 -0.180 ----- 0.098 -0.889 -0.308 RESID 95 (K): 0.350 -0.093 ----- -1.038 -1.465 -0.002 RESID 96 (V): -6.144 0.675 ----- -4.188 0.246 0.207 RESID 97 (Q): 1.919 0.061 ----- 0.356 -2.427 -0.914 RESID 98 (P): ----- ----- ----- 2.090 -1.906 ----- RESID 99 (Y): 0.724 0.289 ----- -0.172 0.424 -0.880 RESID 100 (L): -1.135 -0.660 ----- 1.975 -1.840 -0.732 RESID 101 (D): 0.760 -0.825 ----- 3.607 -1.150 0.317 RESID 102 (E): -0.102 0.263 ----- 0.337 2.376 -0.204 RESID 103 (F): 4.899 0.334 ----- -3.156 0.601 0.856 RESID 104 (Q): 4.834 0.124 ----- -3.086 0.753 -0.478 RESID 105 (K): -0.671 0.074 ----- -1.573 -0.246 -0.039 RESID 106 (K): -3.289 0.028 ----- -1.423 0.209 -0.320 RESID 107 (W): -0.261 0.002 ----- -4.892 -1.160 0.606 RESID 108 (K): 0.753 0.526 ----- -0.551 -1.998 -0.487 RESID 109 (E): -1.011 -0.060 ----- -1.324 -0.621 0.174 RESID 110 (D): 2.085 -0.151 ----- 0.048 -0.607 -0.218 RESID 111 (V): 5.909 ----- ----- 0.893 -0.131 1.983 RESID 112 (E): -0.236 0.228 ----- -1.125 -1.484 0.337 RESID 113 (L): 2.593 0.651 ----- -3.837 0.340 0.480 RESID 114 (Y): 0.820 0.485 ----- -4.834 -0.334 0.364 RESID 115 (R): 0.642 0.866 ----- -3.719 1.092 -0.439 RESID 116 (Q): -0.665 0.400 ----- -1.091 -0.134 0.603 RESID 117 (K): -0.893 0.442 ----- -1.701 0.671 0.333 RESID 118 (A): 2.512 0.139 ----- -1.401 -1.059 -0.064 RESID 119 (S): 1.149 -0.702 ----- 1.619 -0.761 0.281 RESID 120 (P): ----- ----- ----- -0.069 -0.575 ----- RESID 121 (Q): -6.102 0.303 ----- -3.064 0.574 -0.116 RESID 122 (G): 2.910 ----- ----- -1.764 ----- -0.530 RESID 123 (A): 0.282 0.306 ----- -2.864 0.017 0.194 RESID 124 (E): 1.997 0.117 ----- -1.670 -0.136 0.717 RESID 125 (L): -0.665 0.144 ----- -2.649 -0.053 -0.359 RESID 126 (Q): 4.248 0.076 ----- -1.739 0.091 0.019 RESID 127 (E): 0.394 0.396 ----- -1.406 -1.674 0.424 RESID 128 (S): 2.790 -0.298 ----- -3.328 0.491 0.083 RESID 129 (A): 6.629 ----- ----- -0.941 -0.160 0.057 RESID 130 (R): 4.370 -0.283 ----- -0.370 1.107 0.726 RESID 131 (Q): -0.405 -0.106 ----- -0.139 -0.755 0.230 RESID 132 (K): 0.040 0.096 ----- -3.001 -1.422 -0.774 RESID 133 (L): 3.988 0.037 ----- -2.077 -2.400 0.676 RESID 134 (Q): 6.248 -0.188 ----- 0.668 2.599 -0.117 RESID 135 (E): 0.530 -0.297 ----- 0.584 0.950 -0.959 RESID 136 (L): -4.490 0.002 ----- -0.265 1.852 0.112 RESID 137 (Q): 5.335 -0.332 ----- 1.525 -3.667 -0.204 RESID 138 (G): 2.987 ----- ----- -0.599 ----- -0.079 RESID 139 (R): -2.784 -0.193 ----- 0.875 -1.681 0.011 RESID 140 (L): 7.799 -0.041 ----- 1.021 -0.257 -0.357 RESID 141 (S): 2.489 -0.041 ----- -1.475 0.286 0.730 RESID 142 (P): ----- ----- ----- 0.165 -0.232 ----- RESID 143 (V): 2.033 -0.195 ----- 0.876 0.752 0.069 RESID 144 (A): 3.466 0.386 ----- -1.000 0.237 0.266 RESID 145 (E): 1.048 -0.048 ----- -0.095 -0.524 0.833 RESID 146 (E): 0.513 0.007 ----- -0.152 -0.509 -0.393 RESID 147 (F): -5.915 0.377 ----- -2.773 1.047 0.116 RESID 148 (R): 0.430 0.146 ----- -1.937 0.316 -0.267 RESID 149 (D): 0.757 -0.104 ----- -2.165 0.224 -0.077 RESID 150 (R): 6.890 0.495 ----- -1.502 0.849 0.215 RESID 152 (R): ----- ----- ----- -3.599 -0.598 ----- RESID 153 (T): 2.727 0.313 ----- -5.189 0.699 -0.033 RESID 154 (H): 8.523 0.413 ----- -1.578 1.731 -0.052 RESID 155 (V): 2.679 0.319 ----- -3.648 0.630 0.298 RESID 156 (D): 1.524 -0.016 ----- 0.303 -0.707 0.477 RESID 157 (S): -0.527 0.069 ----- -0.459 -0.875 0.319 RESID 158 (L): 0.373 0.103 ----- -0.893 -1.100 -1.032 RESID 159 (R): 2.792 0.364 ----- -2.095 -1.200 0.914 RESID 160 (T): -0.406 -0.211 ----- -1.246 0.277 -0.122 RESID 161 (Q): 3.678 -0.160 ----- -1.201 -3.141 0.094 RESID 162 (L): -6.114 -0.321 ----- 0.601 -0.060 0.293 RESID 163 (A): -0.945 0.104 ----- -0.570 -1.258 -0.885 RESID 164 (P): ----- ----- ----- -3.138 0.310 ----- RESID 165 (H): 3.150 0.108 ----- -3.302 -1.355 0.253 RESID 166 (S): 1.614 0.308 ----- -0.355 0.018 -0.173 RESID 167 (E): -0.155 -0.086 ----- 3.233 1.628 -0.163 RESID 168 (Q): 2.366 0.237 ----- -3.638 -0.627 -0.004 RESID 170 (R): ----- ----- ----- -1.114 -1.184 ----- RESID 171 (E): -1.220 -0.107 ----- -1.905 -0.530 -0.490 RESID 172 (S): -0.445 0.119 ----- -3.992 -0.020 -0.021 RESID 173 (L): 3.105 0.238 ----- -2.821 0.003 0.331 RESID 174 (A): 4.876 0.544 ----- 0.491 -0.702 0.706 RESID 175 (Q): -0.544 0.066 ----- 0.100 -1.294 0.712 RESID 176 (R): -1.457 0.198 ----- -2.307 -0.773 0.243 RESID 177 (L): -0.927 0.270 ----- -1.088 -0.593 0.694 RESID 178 (A): 0.446 -0.067 ----- -0.136 -1.091 0.947 RESID 179 (E): -2.082 0.136 ----- -2.551 -0.603 -0.166 RESID 180 (L): -0.927 0.329 ----- -2.071 -0.396 0.281 RESID 181 (K): -0.961 0.572 ----- 3.226 -0.759 -0.356 RESID 182 (S): -0.567 0.100 ----- -1.639 -1.082 -0.101 RESID 183 (N): 5.609 -0.497 ----- 2.408 -2.243 0.545 RESID 184 (P): ----- ----- ----- 0.152 -0.081 ----- RESID 185 (T): -6.317 0.288 ----- -4.177 -0.007 -0.182 RESID 186 (L): 6.647 0.148 ----- -0.816 -0.662 0.448 RESID 187 (N): 1.928 0.833 ----- -0.043 0.463 0.162 RESID 188 (E): 4.910 0.116 ----- 2.326 1.786 -0.932 RESID 189 (Y): 7.803 -0.166 ----- -0.307 2.617 0.602 RESID 190 (H): 6.775 0.441 ----- -2.345 -0.809 -0.137 RESID 191 (S): 4.364 -0.646 ----- 0.148 0.702 0.043 RESID 192 (S): 2.880 0.540 ----- -1.309 -0.619 -0.047 RESID 193 (A): 5.295 -0.087 ----- 0.014 -0.978 -0.189 RESID 194 (K): 6.738 -0.244 ----- 0.189 -2.400 0.254 RESID 195 (S): 2.171 0.184 ----- -0.702 1.060 -0.633 RESID 196 (H): 4.759 -0.035 ----- -2.577 -1.165 -0.714 RESID 197 (L): -1.980 0.271 ----- -3.057 -1.547 0.059 RESID 198 (K): -1.913 0.183 ----- -2.045 0.270 0.045 RESID 199 (S): -1.302 0.174 ----- 0.251 0.468 -0.393 RESID 200 (L): 1.866 -0.005 ----- -2.310 -0.619 0.752 RESID 201 (G): 3.720 ----- ----- -2.152 ----- 0.312 RESID 202 (E): 6.830 0.029 ----- -1.837 3.058 -0.098 RESID 203 (K): ----- ----- ----- 0.981 -0.602 ----- RESID 204 (A): 4.720 -0.275 ----- 1.282 -2.717 0.970 RESID 205 (R): 1.950 -0.047 ----- 0.869 -0.083 -0.310 RESID 206 (P): ----- ----- ----- -2.325 -0.491 ----- RESID 207 (A): 7.072 0.044 ----- -2.063 -0.348 0.491 RESID 208 (L): 2.585 0.232 ----- -0.822 -1.167 0.654 RESID 209 (E): 0.540 0.306 ----- -3.532 0.297 0.035 RESID 210 (D): 2.379 -0.227 ----- -2.154 -3.578 -0.041 RESID 211 (L): 2.830 -0.156 ----- 0.724 -2.302 1.114 RESID 212 (R): 1.492 0.326 ----- -1.491 -0.769 -0.221 RESID 213 (H): ----- ----- ----- -2.128 1.123 ----- RESID 214 (S): 0.929 -0.300 ----- 3.094 -0.122 0.418 RESID 215 (L): 2.592 0.020 ----- 1.007 -3.088 -0.577 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 200 Average Difference: -1.138 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 204 Average Difference: -0.106 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.187 ppm Count: 212 Average Difference: 1.173 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 205 Average Difference: 0.465 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 200 Average Difference: -0.126 +/- 0.574 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 121.187 0.491 RESID 2 (E): HA 4.488 4.488 4.567 -0.079 RESID 2 (E): CA 56.418 56.418 55.026 1.392 RESID 2 (E): CB 29.014 29.014 30.413 -1.399 RESID 2 (E): H 8.276 8.276 8.024 0.252 RESID 3 (P): CA 62.923 62.923 63.503 -0.580 RESID 3 (P): CB 31.547 31.547 30.918 0.629 RESID 4 (Q): N 121.147 121.147 122.669 -1.522 RESID 4 (Q): HA 4.349 4.349 4.556 -0.207 RESID 4 (Q): CA 55.450 55.450 55.141 0.309 RESID 4 (Q): CB 28.854 28.854 32.380 -3.526 RESID 4 (Q): H 8.500 8.500 8.294 0.206 RESID 5 (S): N 117.429 117.429 113.984 3.445 RESID 5 (S): HA 4.329 4.329 3.260 1.069 RESID 5 (S): CA 58.100 58.100 57.872 0.228 RESID 5 (S): CB 63.485 63.485 64.034 -0.549 RESID 5 (S): H 8.370 8.370 8.407 -0.037 RESID 6 (Q): N 123.803 123.803 120.281 3.522 RESID 6 (Q): CA 56.330 56.330 59.375 -3.045 RESID 6 (Q): CB 28.800 28.800 28.800 -0.000 RESID 6 (Q): H 8.620 8.620 8.309 0.311 RESID 7 (W): N 119.022 119.022 117.603 1.419 RESID 7 (W): HA 4.394 4.394 4.445 -0.051 RESID 7 (W): CA 59.800 59.800 59.192 0.608 RESID 7 (W): CB 27.800 27.800 27.931 -0.131 RESID 7 (W): H 7.970 7.970 8.214 -0.244 RESID 8 (D): N 121.678 121.678 120.188 1.490 RESID 8 (D): HA 4.409 4.409 4.351 0.058 RESID 8 (D): CA 56.912 56.912 57.275 -0.363 RESID 8 (D): CB 38.400 38.400 40.217 -1.817 RESID 8 (D): H 8.440 8.440 6.885 1.555 RESID 9 (K): N 120.616 120.616 120.813 -0.197 RESID 9 (K): HA 4.090 4.090 4.152 -0.062 RESID 9 (K): CA 58.277 58.277 58.609 -0.332 RESID 9 (K): CB 31.550 31.550 32.158 -0.608 RESID 9 (K): H 7.830 7.830 7.199 0.631 RESID 10 (V): N 118.491 118.491 115.956 2.535 RESID 10 (V): HA 3.830 3.830 4.187 -0.357 RESID 10 (V): CA 65.630 65.630 66.816 -1.186 RESID 10 (V): CB 31.300 31.300 31.189 0.111 RESID 10 (V): H 7.160 7.160 8.283 -1.123 RESID 11 (K): N 122.210 122.210 119.130 3.080 RESID 11 (K): HA 3.880 3.880 3.884 -0.003 RESID 11 (K): CA 59.460 59.460 59.459 0.001 RESID 11 (K): CB 31.200 31.200 32.029 -0.829 RESID 11 (K): H 8.660 8.660 7.754 0.906 RESID 12 (D): N 119.553 119.553 120.751 -1.198 RESID 12 (D): HA 4.140 4.140 4.541 -0.401 RESID 12 (D): CA 57.381 57.381 56.904 0.477 RESID 12 (D): CB 39.800 39.800 40.768 -0.968 RESID 12 (D): H 7.790 7.790 7.929 -0.139 RESID 13 (F): N 116.500 116.500 118.976 -2.476 RESID 13 (F): HA 4.690 4.690 4.362 0.328 RESID 13 (F): CA 58.662 58.662 60.275 -1.613 RESID 13 (F): CB 38.700 38.700 38.002 0.699 RESID 13 (F): H 7.680 7.680 7.706 -0.026 RESID 14 (A): N 122.209 122.209 122.618 -0.409 RESID 14 (A): HA 4.008 4.008 3.765 0.243 RESID 14 (A): CA 54.550 54.550 54.799 -0.249 RESID 14 (A): CB 17.250 17.250 18.047 -0.797 RESID 14 (A): H 8.760 8.760 7.491 1.269 RESID 15 (N): N 119.553 119.553 115.102 4.451 RESID 15 (N): HA 4.520 4.520 4.371 0.149 RESID 15 (N): CA 56.084 56.084 55.254 0.830 RESID 15 (N): CB 38.544 38.544 38.412 0.132 RESID 15 (N): H 8.930 8.930 7.591 1.339 RESID 16 (V): N 116.897 116.897 121.976 -5.079 RESID 16 (V): HA 3.590 3.590 3.679 -0.089 RESID 16 (V): CA 64.600 64.600 67.799 -3.199 RESID 16 (V): CB 31.800 31.800 31.723 0.077 RESID 16 (V): H 7.870 7.870 7.481 0.389 RESID 17 (Y): N 112.116 112.116 117.270 -5.154 RESID 17 (Y): HA 4.751 4.751 4.430 0.321 RESID 17 (Y): CA 59.040 59.040 60.681 -1.641 RESID 17 (Y): CB 39.060 39.060 37.221 1.839 RESID 17 (Y): H 8.000 8.000 8.206 -0.206 RESID 18 (V): N 114.241 114.241 120.374 -6.133 RESID 18 (V): HA 4.220 4.220 3.317 0.903 RESID 18 (V): CA 63.520 63.520 66.331 -2.811 RESID 18 (V): CB 31.128 31.128 31.281 -0.153 RESID 18 (V): H 7.600 7.600 6.857 0.743 RESID 19 (D): N 123.272 123.272 120.133 3.139 RESID 19 (D): HA 4.523 4.523 4.270 0.253 RESID 19 (D): CA 56.445 56.445 57.727 -1.282 RESID 19 (D): CB 38.700 38.700 40.888 -2.188 RESID 19 (D): H 8.890 8.890 8.195 0.695 RESID 20 (A): N 118.491 118.491 122.749 -4.258 RESID 20 (A): HA 4.230 4.230 4.297 -0.067 RESID 20 (A): CA 54.100 54.100 55.343 -1.242 RESID 20 (A): CB 18.760 18.760 19.032 -0.272 RESID 20 (A): H 6.630 6.630 7.567 -0.937 RESID 21 (V): N 116.897 116.897 116.667 0.230 RESID 21 (V): HA 3.664 3.664 3.342 0.322 RESID 21 (V): CA 66.200 66.200 65.454 0.746 RESID 21 (V): CB 30.460 30.460 31.265 -0.805 RESID 21 (V): H 7.410 7.410 7.679 -0.269 RESID 22 (K): N 121.147 121.147 120.261 0.886 RESID 22 (K): HA 4.222 4.222 3.958 0.264 RESID 22 (K): CA 59.300 59.300 59.221 0.079 RESID 22 (K): CB 31.100 31.100 31.909 -0.809 RESID 22 (K): H 8.180 8.180 8.174 0.006 RESID 23 (D): N 121.278 121.278 118.946 2.332 RESID 23 (D): HA 4.566 4.566 4.503 0.063 RESID 23 (D): CA 56.300 56.300 56.922 -0.622 RESID 23 (D): CB 38.800 38.800 40.687 -1.887 RESID 23 (D): H 8.860 8.860 7.888 0.972 RESID 24 (S): N 118.491 118.491 114.841 3.650 RESID 24 (S): HA 4.132 4.132 3.898 0.234 RESID 24 (S): CA 61.600 61.600 60.622 0.978 RESID 24 (S): CB 62.442 62.442 62.158 0.284 RESID 24 (S): H 7.950 7.950 8.127 -0.177 RESID 25 (G): N 108.377 108.377 110.889 -2.512 RESID 25 (G): CA 44.400 44.400 46.675 -2.275 RESID 25 (G): H 7.560 7.560 7.706 -0.146 RESID 26 (R): N 124.240 124.240 121.586 2.654 RESID 26 (R): HA 4.303 4.303 4.147 0.156 RESID 26 (R): CA 54.000 54.000 58.536 -4.536 RESID 26 (R): CB 28.240 28.240 29.870 -1.630 RESID 26 (R): H 8.200 8.200 7.707 0.493 RESID 27 (D): N 121.678 121.678 118.923 2.755 RESID 27 (D): HA 4.211 4.211 4.546 -0.335 RESID 27 (D): CA 58.380 58.380 56.901 1.479 RESID 27 (D): CB 40.400 40.400 41.530 -1.130 RESID 27 (D): H 7.880 7.880 7.693 0.187 RESID 28 (Y): N 121.440 121.440 122.286 -0.846 RESID 28 (Y): HA 4.480 4.480 4.825 -0.345 RESID 28 (Y): CA 57.800 57.800 60.170 -2.370 RESID 28 (Y): CB 38.322 38.322 38.820 -0.498 RESID 28 (Y): H 8.020 8.020 8.278 -0.258 RESID 29 (V): N 123.272 123.272 118.580 4.692 RESID 29 (V): HA 4.040 4.040 3.566 0.474 RESID 29 (V): CA 66.400 66.400 64.547 1.853 RESID 29 (V): CB 30.500 30.500 31.072 -0.572 RESID 29 (V): H 8.280 8.280 8.152 0.128 RESID 30 (S): N 117.429 117.429 116.543 0.886 RESID 30 (S): HA 4.000 4.000 4.032 -0.032 RESID 30 (S): CA 61.070 61.070 61.730 -0.660 RESID 30 (S): CB 62.000 62.000 62.862 -0.862 RESID 30 (S): H 8.930 8.930 7.581 1.349 RESID 31 (Q): N 121.147 121.147 121.263 -0.116 RESID 31 (Q): HA 4.136 4.136 4.046 0.090 RESID 31 (Q): CA 58.210 58.210 58.673 -0.463 RESID 31 (Q): CB 27.600 27.600 28.508 -0.908 RESID 31 (Q): H 7.740 7.740 7.466 0.274 RESID 32 (F): N 117.429 117.429 119.538 -2.109 RESID 32 (F): HA 4.020 4.020 4.000 0.020 RESID 32 (F): CA 60.600 60.600 60.961 -0.361 RESID 32 (F): CB 36.896 36.896 38.634 -1.738 RESID 32 (F): H 7.200 7.200 7.567 -0.367 RESID 33 (E): N 122.210 122.210 118.592 3.618 RESID 33 (E): HA 4.769 4.769 3.540 1.229 RESID 33 (E): CA 59.220 59.220 58.767 0.452 RESID 33 (E): CB 29.240 29.240 29.023 0.217 RESID 33 (E): H 8.160 8.160 7.684 0.476 RESID 34 (S): N 109.991 109.991 113.862 -3.871 RESID 34 (S): HA 4.309 4.309 4.241 0.068 RESID 34 (S): CA 58.240 58.240 60.824 -2.584 RESID 34 (S): CB 63.260 63.260 62.869 0.391 RESID 34 (S): H 7.890 7.890 7.723 0.167 RESID 35 (S): N 120.085 120.085 118.007 2.078 RESID 35 (S): HA 4.354 4.354 4.140 0.214 RESID 35 (S): CA 58.100 58.100 61.590 -3.490 RESID 35 (S): CB 64.398 64.398 62.875 1.523 RESID 35 (S): H 7.420 7.420 8.036 -0.616 RESID 36 (S): N 116.130 116.130 118.772 -2.642 RESID 36 (S): HA 4.350 4.350 4.130 0.220 RESID 36 (S): CA 58.600 58.600 61.867 -3.267 RESID 36 (S): CB 63.370 63.370 62.762 0.608 RESID 36 (S): H 8.100 8.100 7.551 0.549 RESID 37 (L): N 121.678 121.678 121.535 0.143 RESID 37 (L): HA 4.222 4.222 4.101 0.121 RESID 37 (L): CA 56.400 56.400 57.031 -0.631 RESID 37 (L): CB 41.200 41.200 41.798 -0.598 RESID 37 (L): H 8.290 8.290 7.434 0.856 RESID 38 (G): N 108.400 108.400 104.768 3.632 RESID 38 (G): CA 46.220 46.220 46.547 -0.327 RESID 38 (G): H 7.280 7.280 8.052 -0.772 RESID 39 (Q): N 120.920 120.920 121.880 -0.960 RESID 39 (Q): HA 4.092 4.092 4.132 -0.040 RESID 39 (Q): CA 57.423 57.423 58.822 -1.399 RESID 39 (Q): CB 28.847 28.847 28.508 0.339 RESID 39 (Q): H 8.360 8.360 7.802 0.558 RESID 40 (Q): N 118.648 118.648 119.237 -0.589 RESID 40 (Q): HA 4.040 4.040 4.086 -0.046 RESID 40 (Q): CA 57.471 57.471 58.567 -1.096 RESID 40 (Q): CB 28.777 28.777 28.398 0.379 RESID 40 (Q): H 7.630 7.630 7.711 -0.081 RESID 41 (L): N 116.800 116.800 121.837 -5.037 RESID 41 (L): HA 4.222 4.222 3.999 0.223 RESID 41 (L): CA 55.400 55.400 58.181 -2.781 RESID 41 (L): CB 41.754 41.754 42.101 -0.347 RESID 41 (L): H 8.010 8.010 7.888 0.122 RESID 42 (N): N 115.840 115.840 117.332 -1.492 RESID 42 (N): HA 4.485 4.485 4.413 0.072 RESID 42 (N): CA 53.500 53.500 56.253 -2.753 RESID 42 (N): CB 37.000 37.000 38.716 -1.716 RESID 42 (N): H 7.840 7.840 7.675 0.165 RESID 43 (L): N 118.490 118.490 121.191 -2.701 RESID 43 (L): HA 4.480 4.480 4.338 0.142 RESID 43 (L): CA 55.502 55.502 57.776 -2.273 RESID 43 (L): CB 41.200 41.200 41.279 -0.079 RESID 43 (L): H 9.670 9.670 8.076 1.594 RESID 44 (N): N 119.553 119.553 117.315 2.238 RESID 44 (N): HA 4.520 4.520 4.432 0.088 RESID 44 (N): CA 52.770 52.770 56.712 -3.942 RESID 44 (N): CB 36.200 36.200 38.545 -2.345 RESID 44 (N): H 8.950 8.950 8.214 0.736 RESID 45 (L): N 119.553 119.553 118.437 1.116 RESID 45 (L): HA 4.048 4.048 4.256 -0.208 RESID 45 (L): CA 55.569 55.569 57.674 -2.105 RESID 45 (L): CB 41.250 41.250 41.557 -0.307 RESID 45 (L): H 8.970 8.970 7.703 1.267 RESID 46 (L): N 116.900 116.900 120.278 -3.378 RESID 46 (L): HA 4.351 4.351 4.251 0.100 RESID 46 (L): CA 54.684 54.684 57.911 -3.227 RESID 46 (L): CB 39.800 39.800 42.155 -2.355 RESID 46 (L): H 8.450 8.450 7.355 1.095 RESID 47 (E): N 122.741 122.741 119.532 3.209 RESID 47 (E): HA 4.018 4.018 3.962 0.056 RESID 47 (E): CA 58.280 58.280 59.229 -0.949 RESID 47 (E): CB 28.800 28.800 29.107 -0.307 RESID 47 (E): H 7.490 7.490 8.199 -0.709 RESID 48 (N): N 117.200 117.200 117.733 -0.533 RESID 48 (N): HA 4.300 4.300 4.514 -0.214 RESID 48 (N): CA 53.550 53.550 55.617 -2.067 RESID 48 (N): CB 38.490 38.490 38.502 -0.012 RESID 48 (N): H 8.450 8.450 8.394 0.056 RESID 49 (W): N 119.320 119.320 119.869 -0.549 RESID 49 (W): HA 4.300 4.300 4.549 -0.249 RESID 49 (W): CA 56.200 56.200 59.582 -3.382 RESID 49 (W): CB 27.800 27.800 30.034 -2.234 RESID 49 (W): H 8.050 8.050 7.477 0.573 RESID 50 (D): N 124.860 124.860 118.935 5.925 RESID 50 (D): HA 4.690 4.690 4.327 0.363 RESID 50 (D): CA 54.180 54.180 55.414 -1.234 RESID 50 (D): CB 40.318 40.318 42.468 -2.150 RESID 50 (D): H 8.470 8.470 8.343 0.127 RESID 51 (T): N 114.240 114.240 113.842 0.398 RESID 51 (T): HA 4.250 4.250 4.442 -0.192 RESID 51 (T): CA 61.800 61.800 61.243 0.557 RESID 51 (T): CB 69.000 69.000 70.115 -1.115 RESID 51 (T): H 7.920 7.920 7.465 0.455 RESID 52 (L): N 124.335 124.335 126.638 -2.303 RESID 52 (L): HA 4.261 4.261 4.098 0.163 RESID 52 (L): CA 54.800 54.800 56.882 -2.082 RESID 52 (L): CB 41.200 41.200 42.304 -1.105 RESID 52 (L): H 8.000 8.000 8.636 -0.636 RESID 53 (G): N 109.991 109.991 110.731 -0.740 RESID 53 (G): CA 44.700 44.700 45.069 -0.369 RESID 53 (G): H 8.450 8.450 8.792 -0.342 RESID 54 (S): N 113.710 113.710 116.775 -3.065 RESID 54 (S): HA 4.480 4.480 4.623 -0.143 RESID 54 (S): CA 57.300 57.300 58.714 -1.414 RESID 54 (S): CB 63.100 63.100 64.001 -0.901 RESID 54 (S): H 8.060 8.060 8.322 -0.262 RESID 55 (T): N 116.897 116.897 113.664 3.233 RESID 55 (T): HA 4.044 4.044 4.518 -0.474 RESID 55 (T): CA 61.700 61.700 63.253 -1.553 RESID 55 (T): CB 69.800 69.800 69.818 -0.018 RESID 55 (T): H 8.210 8.210 8.304 -0.094 RESID 56 (V): N 123.300 123.300 118.028 5.272 RESID 56 (V): HA 3.793 3.793 4.400 -0.607 RESID 56 (V): CA 66.384 66.384 61.285 5.099 RESID 56 (V): CB 30.268 30.268 31.212 -0.944 RESID 56 (V): H 8.280 8.280 7.780 0.500 RESID 57 (S): N 117.429 117.429 116.938 0.491 RESID 57 (S): HA 4.136 4.136 4.132 0.004 RESID 57 (S): CA 61.100 61.100 61.151 -0.052 RESID 57 (S): CB 62.800 62.800 63.209 -0.409 RESID 57 (S): H 7.850 7.850 8.261 -0.411 RESID 58 (Q): N 128.580 128.580 113.971 14.609 RESID 58 (Q): HA 4.260 4.260 4.271 -0.011 RESID 58 (Q): CA 56.642 56.642 56.977 -0.335 RESID 58 (Q): CB 29.023 29.023 29.171 -0.148 RESID 58 (Q): H 7.990 7.990 7.991 -0.001 RESID 59 (L): N 122.210 122.210 120.267 1.943 RESID 59 (L): HA 4.310 4.310 3.971 0.339 RESID 59 (L): CA 55.300 55.300 59.038 -3.738 RESID 59 (L): CB 41.160 41.160 41.037 0.123 RESID 59 (L): H 8.050 8.050 8.262 -0.212 RESID 60 (Q): N 120.085 120.085 119.094 0.991 RESID 60 (Q): HA 4.222 4.222 4.018 0.204 RESID 60 (Q): CA 55.960 55.960 59.074 -3.114 RESID 60 (Q): CB 27.900 27.900 28.186 -0.286 RESID 60 (Q): H 8.210 8.210 8.163 0.047 RESID 61 (E): N 120.920 120.920 119.057 1.863 RESID 61 (E): HA 4.216 4.216 3.975 0.241 RESID 61 (E): CA 56.900 56.900 59.238 -2.338 RESID 61 (E): CB 28.500 28.500 29.285 -0.785 RESID 61 (E): H 8.590 8.590 8.557 0.033 RESID 62 (R): N 118.833 118.833 117.786 1.047 RESID 62 (R): HA 4.161 4.161 4.212 -0.051 RESID 62 (R): CA 58.030 58.030 57.320 0.710 RESID 62 (R): CB 29.400 29.400 30.128 -0.728 RESID 62 (R): H 7.680 7.680 8.289 -0.609 RESID 63 (L): N 118.790 118.790 120.724 -1.934 RESID 63 (L): HA 4.100 4.100 4.083 0.017 RESID 63 (L): CA 56.360 56.360 57.522 -1.162 RESID 63 (L): CB 41.130 41.130 41.342 -0.212 RESID 63 (L): H 8.320 8.320 7.802 0.518 RESID 64 (G): N 104.679 104.679 108.120 -3.441 RESID 64 (G): CA 44.145 44.145 48.061 -3.916 RESID 64 (G): H 7.220 7.220 8.308 -1.088 RESID 65 (P): CA 62.817 62.817 64.780 -1.963 RESID 65 (P): CB 31.290 31.290 31.382 -0.092 RESID 66 (L): N 124.866 124.866 120.884 3.982 RESID 66 (L): HA 4.609 4.609 4.186 0.423 RESID 66 (L): CA 52.900 52.900 58.479 -5.579 RESID 66 (L): CB 43.200 43.200 41.014 2.187 RESID 66 (L): H 8.550 8.550 7.880 0.670 RESID 67 (T): N 112.116 112.116 113.234 -1.118 RESID 67 (T): HA 4.824 4.824 4.390 0.434 RESID 67 (T): CA 59.240 59.240 66.190 -6.950 RESID 67 (T): CB 71.550 71.550 68.966 2.584 RESID 67 (T): H 7.650 7.650 7.898 -0.248 RESID 68 (R): N 120.085 120.085 119.775 0.310 RESID 68 (R): HA 4.230 4.230 3.952 0.278 RESID 68 (R): CA 58.600 58.600 59.311 -0.711 RESID 68 (R): CB 28.900 28.900 30.061 -1.161 RESID 68 (R): H 8.950 8.950 7.520 1.430 RESID 69 (D): N 116.366 116.366 119.919 -3.553 RESID 69 (D): HA 4.249 4.249 4.325 -0.076 RESID 69 (D): CA 56.100 56.100 58.575 -2.475 RESID 69 (D): CB 39.550 39.550 40.704 -1.154 RESID 69 (D): H 8.100 8.100 7.741 0.359 RESID 70 (F): N 119.553 119.553 118.773 0.780 RESID 70 (F): HA 4.090 4.090 3.983 0.107 RESID 70 (F): CA 60.700 60.700 59.340 1.360 RESID 70 (F): CB 38.100 38.100 37.756 0.344 RESID 70 (F): H 7.420 7.420 7.184 0.236 RESID 71 (W): N 120.085 120.085 122.427 -2.342 RESID 71 (W): HA 4.044 4.044 3.299 0.745 RESID 71 (W): CA 58.100 58.100 61.629 -3.529 RESID 71 (W): CB 28.100 28.100 28.764 -0.664 RESID 71 (W): H 6.950 6.950 7.110 -0.160 RESID 72 (D): N 121.450 121.450 117.681 3.769 RESID 72 (D): HA 4.310 4.310 3.382 0.928 RESID 72 (D): CA 55.350 55.350 56.793 -1.443 RESID 72 (D): CB 40.000 40.000 40.420 -0.420 RESID 72 (D): H 8.350 8.350 7.831 0.519 RESID 73 (N): N 117.200 117.200 118.385 -1.185 RESID 73 (N): HA 4.220 4.220 4.390 -0.170 RESID 73 (N): CA 54.500 54.500 56.582 -2.082 RESID 73 (N): CB 40.000 40.000 38.933 1.067 RESID 73 (N): H 7.700 7.700 7.685 0.015 RESID 74 (L): N 123.600 123.600 120.161 3.439 RESID 74 (L): HA 4.350 4.350 4.369 -0.019 RESID 74 (L): CA 54.700 54.700 57.762 -3.062 RESID 74 (L): CB 41.400 41.400 42.251 -0.851 RESID 74 (L): H 8.330 8.330 8.457 -0.127 RESID 75 (E): N 121.400 121.400 120.310 1.090 RESID 75 (E): HA 4.000 4.000 3.773 0.227 RESID 75 (E): CA 58.200 58.200 59.137 -0.937 RESID 75 (E): CB 28.400 28.400 28.771 -0.371 RESID 75 (E): H 8.600 8.600 8.321 0.279 RESID 76 (K): N 118.000 118.000 118.704 -0.704 RESID 76 (K): HA 4.117 4.117 4.097 0.020 RESID 76 (K): CA 58.400 58.400 58.853 -0.453 RESID 76 (K): CB 32.480 32.480 32.491 -0.011 RESID 76 (K): H 7.690 7.690 7.384 0.306 RESID 77 (E): N 115.835 115.835 119.141 -3.306 RESID 77 (E): HA 4.310 4.310 3.949 0.361 RESID 77 (E): CA 54.785 54.785 60.125 -5.340 RESID 77 (E): CB 28.355 28.355 29.376 -1.021 RESID 77 (E): H 8.290 8.290 7.839 0.451 RESID 78 (T): N 120.300 120.300 112.430 7.870 RESID 78 (T): HA 4.410 4.410 3.866 0.544 RESID 78 (T): CA 68.100 68.100 66.447 1.653 RESID 78 (T): CB 69.451 69.451 68.637 0.814 RESID 78 (T): H 7.490 7.490 8.209 -0.719 RESID 79 (D): N 120.085 120.085 121.905 -1.820 RESID 79 (D): HA 4.480 4.480 4.339 0.141 RESID 79 (D): CA 57.426 57.426 57.357 0.069 RESID 79 (D): CB 39.240 39.240 40.801 -1.561 RESID 79 (D): H 8.880 8.880 7.722 1.158 RESID 80 (W): N 123.803 123.803 121.857 1.946 RESID 80 (W): HA 4.280 4.280 4.325 -0.045 RESID 80 (W): CA 60.660 60.660 61.615 -0.955 RESID 80 (W): CB 27.000 27.000 30.360 -3.361 RESID 80 (W): H 7.760 7.760 7.932 -0.172 RESID 81 (V): N 118.790 118.790 116.586 2.204 RESID 81 (V): HA 4.280 4.280 3.830 0.450 RESID 81 (V): CA 61.200 61.200 66.311 -5.111 RESID 81 (V): CB 29.900 29.900 31.588 -1.688 RESID 81 (V): H 8.160 8.160 8.758 -0.598 RESID 82 (R): N 119.190 119.190 119.990 -0.800 RESID 82 (R): HA 4.480 4.480 3.926 0.554 RESID 82 (R): CA 58.400 58.400 59.440 -1.040 RESID 82 (R): CB 29.800 29.800 30.081 -0.281 RESID 82 (R): H 7.100 7.100 8.362 -1.262 RESID 83 (Q): N 117.960 117.960 118.175 -0.215 RESID 83 (Q): HA 4.222 4.222 3.944 0.278 RESID 83 (Q): CA 55.600 55.600 58.434 -2.834 RESID 83 (Q): CB 28.550 28.550 28.205 0.345 RESID 83 (Q): H 8.050 8.050 7.728 0.322 RESID 84 (E): N 119.022 119.022 118.643 0.379 RESID 84 (E): HA 4.100 4.100 3.976 0.124 RESID 84 (E): CA 57.300 57.300 58.105 -0.805 RESID 84 (E): CB 28.600 28.600 29.077 -0.477 RESID 84 (E): H 7.920 7.920 8.350 -0.430 RESID 85 (M): N 117.565 117.565 120.745 -3.180 RESID 85 (M): HA 4.265 4.265 3.940 0.325 RESID 85 (M): CA 55.020 55.020 59.164 -4.144 RESID 85 (M): CB 33.000 33.000 32.134 0.866 RESID 85 (M): H 8.230 8.230 7.848 0.382 RESID 86 (N): N 119.022 119.022 116.571 2.451 RESID 86 (N): HA 4.570 4.570 4.503 0.067 RESID 86 (N): CA 56.000 56.000 55.582 0.418 RESID 86 (N): CB 37.700 37.700 38.433 -0.733 RESID 86 (N): H 8.600 8.600 7.706 0.894 RESID 87 (K): N 120.273 120.273 120.495 -0.222 RESID 87 (K): HA 4.100 4.100 3.897 0.203 RESID 87 (K): CA 59.000 59.000 59.919 -0.919 RESID 87 (K): CB 30.900 30.900 32.153 -1.253 RESID 87 (K): H 7.220 7.220 7.516 -0.296 RESID 88 (D): N 121.147 121.147 118.842 2.305 RESID 88 (D): HA 4.480 4.480 4.405 0.075 RESID 88 (D): CA 56.840 56.840 57.089 -0.249 RESID 88 (D): CB 39.450 39.450 40.570 -1.120 RESID 88 (D): H 7.390 7.390 8.062 -0.672 RESID 89 (L): N 122.741 122.741 119.552 3.189 RESID 89 (L): HA 4.470 4.470 3.970 0.500 RESID 89 (L): CA 57.000 57.000 58.823 -1.823 RESID 89 (L): CB 41.000 41.000 42.203 -1.202 RESID 89 (L): H 8.910 8.910 7.495 1.415 RESID 90 (E): N 119.553 119.553 117.661 1.892 RESID 90 (E): HA 4.050 4.050 4.141 -0.091 RESID 90 (E): CA 59.100 59.100 58.502 0.598 RESID 90 (E): CB 28.556 28.556 29.607 -1.051 RESID 90 (E): H 8.260 8.260 7.857 0.403 RESID 91 (E): N 119.190 119.190 120.207 -1.017 RESID 91 (E): HA 4.136 4.136 4.158 -0.022 RESID 91 (E): CA 58.600 58.600 59.279 -0.679 RESID 91 (E): CB 28.600 28.600 29.925 -1.325 RESID 91 (E): H 7.470 7.470 8.064 -0.594 RESID 92 (V): N 122.230 122.230 115.872 6.358 RESID 92 (V): HA 3.837 3.837 3.940 -0.103 RESID 92 (V): CA 65.900 65.900 66.357 -0.457 RESID 92 (V): CB 29.200 29.200 32.048 -2.848 RESID 92 (V): H 8.420 8.420 8.302 0.118 RESID 93 (K): N 121.300 121.300 118.970 2.330 RESID 93 (K): HA 3.836 3.836 4.168 -0.332 RESID 93 (K): CA 59.900 59.900 58.818 1.082 RESID 93 (K): CB 31.277 31.277 31.887 -0.610 RESID 93 (K): H 9.000 9.000 7.722 1.278 RESID 94 (Q): N 116.900 116.900 117.064 -0.164 RESID 94 (Q): HA 4.094 4.094 4.280 -0.186 RESID 94 (Q): CA 57.731 57.731 57.628 0.103 RESID 94 (Q): CB 27.700 27.700 28.614 -0.914 RESID 94 (Q): H 7.320 7.320 7.631 -0.311 RESID 95 (K): N 119.190 119.190 118.902 0.288 RESID 95 (K): HA 4.137 4.137 4.246 -0.109 RESID 95 (K): CA 57.700 57.700 58.892 -1.192 RESID 95 (K): CB 31.800 31.800 33.261 -1.461 RESID 95 (K): H 7.590 7.590 7.638 -0.048 RESID 96 (V): N 111.000 111.000 116.936 -5.936 RESID 96 (V): HA 4.138 4.138 3.782 0.356 RESID 96 (V): CA 61.600 61.600 65.212 -3.612 RESID 96 (V): CB 31.500 31.500 31.455 0.045 RESID 96 (V): H 7.960 7.960 7.709 0.251 RESID 97 (Q): N 122.210 122.210 119.845 2.365 RESID 97 (Q): HA 4.030 4.030 3.930 0.100 RESID 97 (Q): CA 59.226 59.226 58.806 0.420 RESID 97 (Q): CB 24.578 24.578 26.921 -2.343 RESID 97 (Q): H 7.380 7.380 8.339 -0.959 RESID 98 (P): CA 65.400 65.400 63.307 2.092 RESID 98 (P): CB 30.336 30.336 32.274 -1.938 RESID 99 (Y): N 116.900 116.900 115.860 1.040 RESID 99 (Y): HA 4.480 4.480 4.124 0.356 RESID 99 (Y): CA 58.446 58.446 58.427 0.019 RESID 99 (Y): CB 36.344 36.344 36.150 0.194 RESID 99 (Y): H 7.100 7.100 7.904 -0.804 RESID 100 (L): N 123.270 123.270 123.763 -0.493 RESID 100 (L): HA 3.964 3.964 4.672 -0.708 RESID 100 (L): CA 57.300 57.300 55.358 1.942 RESID 100 (L): CB 40.950 40.950 42.798 -1.848 RESID 100 (L): H 7.500 7.500 8.276 -0.776 RESID 101 (D): N 119.500 119.500 119.430 0.070 RESID 101 (D): HA 3.810 3.810 4.621 -0.811 RESID 101 (D): CA 58.200 58.200 54.654 3.546 RESID 101 (D): CB 39.100 39.100 40.005 -0.905 RESID 101 (D): H 8.450 8.450 8.135 0.315 RESID 102 (E): N 121.221 121.221 121.370 -0.149 RESID 102 (E): HA 4.222 4.222 4.019 0.203 RESID 102 (E): CA 59.200 59.200 58.753 0.447 RESID 102 (E): CB 31.100 31.100 28.791 2.309 RESID 102 (E): H 8.190 8.190 8.584 -0.394 RESID 103 (F): N 124.065 124.065 120.073 3.992 RESID 103 (F): HA 4.520 4.520 4.253 0.267 RESID 103 (F): CA 57.183 57.183 60.529 -3.346 RESID 103 (F): CB 38.608 38.608 37.552 1.056 RESID 103 (F): H 8.170 8.170 7.412 0.758 RESID 104 (Q): N 123.272 123.272 118.695 4.577 RESID 104 (Q): HA 4.222 4.222 4.090 0.132 RESID 104 (Q): CA 55.460 55.460 58.638 -3.178 RESID 104 (Q): CB 29.200 29.200 28.516 0.684 RESID 104 (Q): H 8.030 8.030 8.629 -0.599 RESID 105 (K): N 119.600 119.600 120.955 -1.355 RESID 105 (K): HA 4.136 4.136 4.101 0.035 RESID 105 (K): CA 57.830 57.830 59.073 -1.243 RESID 105 (K): CB 32.220 32.220 32.055 0.165 RESID 105 (K): H 7.800 7.800 7.830 -0.030 RESID 106 (K): N 117.960 117.960 121.470 -3.510 RESID 106 (K): HA 4.093 4.093 4.084 0.009 RESID 106 (K): CA 57.860 57.860 59.431 -1.571 RESID 106 (K): CB 32.080 32.080 31.953 0.127 RESID 106 (K): H 7.740 7.740 8.004 -0.264 RESID 107 (W): N 119.320 119.320 119.265 0.055 RESID 107 (W): HA 4.310 4.310 4.646 -0.336 RESID 107 (W): CA 54.900 54.900 59.512 -4.612 RESID 107 (W): CB 28.400 28.400 29.303 -0.903 RESID 107 (W): H 8.390 8.390 7.814 0.576 RESID 108 (K): N 120.390 120.390 118.638 1.752 RESID 108 (K): HA 4.350 4.350 3.832 0.518 RESID 108 (K): CA 58.170 58.170 57.881 0.289 RESID 108 (K): CB 30.250 30.250 32.140 -1.890 RESID 108 (K): H 7.420 7.420 8.009 -0.589 RESID 109 (E): N 120.220 120.220 119.960 0.260 RESID 109 (E): HA 3.922 3.922 3.984 -0.062 RESID 109 (E): CA 58.230 58.230 59.694 -1.464 RESID 109 (E): CB 29.230 29.230 30.064 -0.834 RESID 109 (E): H 7.800 7.800 7.662 0.138 RESID 110 (D): N 121.678 121.678 119.411 2.267 RESID 110 (D): HA 4.096 4.096 4.164 -0.068 RESID 110 (D): CA 57.514 57.514 56.987 0.527 RESID 110 (D): CB 40.005 40.005 39.845 0.160 RESID 110 (D): H 8.220 8.220 8.386 -0.166 RESID 111 (V): N 123.537 123.537 119.039 4.498 RESID 111 (V): CA 66.380 66.380 65.931 0.449 RESID 111 (V): CB 30.800 30.800 30.567 0.233 RESID 111 (V): H 9.170 9.170 7.292 1.878 RESID 112 (E): N 120.200 120.200 120.628 -0.428 RESID 112 (E): HA 4.179 4.179 3.992 0.187 RESID 112 (E): CA 58.431 58.431 59.261 -0.830 RESID 112 (E): CB 27.878 27.878 29.367 -1.489 RESID 112 (E): H 7.540 7.540 7.422 0.118 RESID 113 (L): N 120.815 120.815 118.976 1.839 RESID 113 (L): HA 4.439 4.439 3.786 0.653 RESID 113 (L): CA 53.800 53.800 57.720 -3.920 RESID 113 (L): CB 41.060 41.060 40.776 0.284 RESID 113 (L): H 7.900 7.900 7.458 0.442 RESID 114 (Y): N 120.920 120.920 120.038 0.882 RESID 114 (Y): HA 4.520 4.520 4.028 0.492 RESID 114 (Y): CA 56.942 56.942 61.675 -4.733 RESID 114 (Y): CB 37.834 37.834 38.061 -0.227 RESID 114 (Y): H 8.370 8.370 8.599 -0.229 RESID 115 (R): N 118.260 118.260 118.020 0.240 RESID 115 (R): HA 4.820 4.820 3.970 0.850 RESID 115 (R): CA 55.700 55.700 59.292 -3.592 RESID 115 (R): CB 30.600 30.600 29.446 1.154 RESID 115 (R): H 7.630 7.630 7.806 -0.176 RESID 116 (Q): N 116.670 116.670 117.317 -0.647 RESID 116 (Q): HA 4.480 4.480 4.069 0.411 RESID 116 (Q): CA 57.100 57.100 58.121 -1.021 RESID 116 (Q): CB 28.060 28.060 28.256 -0.196 RESID 116 (Q): H 7.980 7.980 7.439 0.541 RESID 117 (K): N 119.200 119.200 120.076 -0.876 RESID 117 (K): HA 4.211 4.211 3.788 0.423 RESID 117 (K): CA 56.700 56.700 58.430 -1.730 RESID 117 (K): CB 32.100 32.100 31.478 0.622 RESID 117 (K): H 7.780 7.780 7.463 0.317 RESID 118 (A): N 122.740 122.740 120.000 2.740 RESID 118 (A): HA 4.179 4.179 4.063 0.116 RESID 118 (A): CA 52.100 52.100 53.491 -1.391 RESID 118 (A): CB 18.100 18.100 19.136 -1.036 RESID 118 (A): H 8.100 8.100 8.118 -0.018 RESID 119 (S): N 115.840 115.840 114.584 1.256 RESID 119 (S): HA 4.210 4.210 4.881 -0.671 RESID 119 (S): CA 55.900 55.900 54.401 1.499 RESID 119 (S): CB 62.900 62.900 63.889 -0.989 RESID 119 (S): H 7.800 7.800 7.513 0.287 RESID 120 (P): CA 63.074 63.074 63.031 0.043 RESID 120 (P): CB 31.408 31.408 32.629 -1.221 RESID 121 (Q): N 120.800 120.800 126.870 -6.070 RESID 121 (Q): HA 4.350 4.350 4.065 0.285 RESID 121 (Q): CA 55.800 55.800 58.850 -3.050 RESID 121 (Q): CB 28.300 28.300 27.768 0.532 RESID 121 (Q): H 8.450 8.450 8.695 -0.245 RESID 122 (G): N 109.991 109.991 107.198 2.793 RESID 122 (G): CA 44.500 44.500 46.552 -2.052 RESID 122 (G): H 8.380 8.380 8.878 -0.498 RESID 123 (A): N 124.866 124.866 125.003 -0.137 RESID 123 (A): HA 4.280 4.280 4.429 -0.149 RESID 123 (A): CA 52.440 52.440 55.051 -2.611 RESID 123 (A): CB 18.530 18.530 18.694 -0.164 RESID 123 (A): H 8.200 8.200 7.906 0.294 RESID 124 (E): N 120.000 120.000 118.442 1.558 RESID 124 (E): HA 4.265 4.265 4.349 -0.084 RESID 124 (E): CA 56.533 56.533 58.222 -1.689 RESID 124 (E): CB 29.150 29.150 29.313 -0.163 RESID 124 (E): H 8.510 8.510 7.806 0.704 RESID 125 (L): N 122.740 122.740 123.336 -0.596 RESID 125 (L): HA 4.222 4.222 4.103 0.119 RESID 125 (L): CA 55.600 55.600 58.272 -2.672 RESID 125 (L): CB 41.500 41.500 41.597 -0.097 RESID 125 (L): H 8.110 8.110 8.649 -0.539 RESID 126 (Q): N 120.616 120.616 116.277 4.339 RESID 126 (Q): HA 4.140 4.140 4.095 0.045 RESID 126 (Q): CA 56.600 56.600 58.353 -1.754 RESID 126 (Q): CB 28.200 28.200 28.310 -0.110 RESID 126 (Q): H 8.190 8.190 8.112 0.078 RESID 127 (E): N 121.221 121.221 120.372 0.849 RESID 127 (E): HA 4.480 4.480 4.154 0.326 RESID 127 (E): CA 57.800 57.800 59.344 -1.544 RESID 127 (E): CB 28.000 28.000 29.651 -1.651 RESID 127 (E): H 8.130 8.130 7.787 0.343 RESID 128 (S): N 117.960 117.960 115.195 2.765 RESID 128 (S): HA 4.140 4.140 4.333 -0.193 RESID 128 (S): CA 57.800 57.800 61.332 -3.532 RESID 128 (S): CB 63.860 63.860 63.404 0.456 RESID 128 (S): H 8.580 8.580 8.580 0.000 RESID 129 (A): N 132.300 132.300 123.662 8.638 RESID 129 (A): CA 53.505 53.505 52.898 0.608 RESID 129 (A): CB 18.600 18.600 18.873 -0.273 RESID 129 (A): H 7.980 7.980 7.938 0.042 RESID 130 (R): N 119.553 119.553 117.144 2.409 RESID 130 (R): HA 4.274 4.274 4.482 -0.208 RESID 130 (R): CA 55.300 55.300 55.863 -0.563 RESID 130 (R): CB 31.600 31.600 31.737 -0.137 RESID 130 (R): H 8.150 8.150 7.598 0.552 RESID 131 (Q): N 117.960 117.960 119.931 -1.971 RESID 131 (Q): HA 4.350 4.350 4.578 -0.228 RESID 131 (Q): CA 56.066 56.066 56.125 -0.059 RESID 131 (Q): CB 29.000 29.000 29.532 -0.532 RESID 131 (Q): H 7.880 7.880 7.879 0.001 RESID 132 (K): N 121.357 121.357 122.061 -0.704 RESID 132 (K): HA 4.136 4.136 4.135 0.001 RESID 132 (K): CA 56.800 56.800 59.404 -2.604 RESID 132 (K): CB 31.100 31.100 32.531 -1.431 RESID 132 (K): H 7.892 7.892 8.760 -0.868 RESID 133 (L): N 120.620 120.620 115.413 5.207 RESID 133 (L): HA 4.480 4.480 4.323 0.157 RESID 133 (L): CA 53.900 53.900 55.881 -1.981 RESID 133 (L): CB 41.230 41.230 42.803 -1.573 RESID 133 (L): H 8.320 8.320 7.584 0.736 RESID 134 (Q): N 121.147 121.147 115.796 5.351 RESID 134 (Q): HA 4.222 4.222 4.285 -0.063 RESID 134 (Q): CA 56.146 56.146 55.882 0.264 RESID 134 (Q): CB 31.813 31.813 29.802 2.011 RESID 134 (Q): H 7.870 7.870 7.672 0.198 RESID 135 (E): N 121.678 121.678 120.353 1.325 RESID 135 (E): HA 4.136 4.136 4.144 -0.008 RESID 135 (E): CA 55.904 55.904 56.552 -0.648 RESID 135 (E): CB 28.953 28.953 29.696 -0.743 RESID 135 (E): H 7.892 7.892 8.258 -0.366 RESID 136 (L): N 121.357 121.357 122.637 -1.280 RESID 136 (L): HA 4.351 4.351 4.113 0.238 RESID 136 (L): CA 54.765 54.765 56.953 -2.188 RESID 136 (L): CB 41.823 41.823 42.011 -0.188 RESID 136 (L): H 7.962 7.962 8.124 -0.162 RESID 137 (Q): N 124.866 124.866 119.177 5.689 RESID 137 (Q): HA 4.222 4.222 4.336 -0.114 RESID 137 (Q): CA 56.300 56.300 55.127 1.173 RESID 137 (Q): CB 28.000 28.000 29.576 -1.576 RESID 137 (Q): H 7.938 7.938 8.010 -0.072 RESID 138 (G): N 111.054 111.054 108.666 2.388 RESID 138 (G): CA 44.800 44.800 45.313 -0.513 RESID 138 (G): H 8.410 8.410 8.814 -0.404 RESID 139 (R): N 116.366 116.366 125.341 -8.975 RESID 139 (R): HA 4.230 4.230 4.320 -0.090 RESID 139 (R): CA 56.300 56.300 56.517 -0.216 RESID 139 (R): CB 28.700 28.700 30.706 -2.006 RESID 139 (R): H 8.080 8.080 8.225 -0.145 RESID 140 (L): N 126.460 126.460 121.802 4.658 RESID 140 (L): HA 4.220 4.220 4.056 0.164 RESID 140 (L): CA 56.500 56.500 55.459 1.041 RESID 140 (L): CB 41.496 41.496 40.453 1.043 RESID 140 (L): H 7.740 7.740 8.157 -0.417 RESID 141 (S): N 119.190 119.190 115.273 3.917 RESID 141 (S): HA 4.390 4.390 4.279 0.111 RESID 141 (S): CA 56.384 56.384 58.254 -1.869 RESID 141 (S): CB 62.996 62.996 62.155 0.841 RESID 141 (S): H 8.430 8.430 8.177 0.253 RESID 142 (P): CA 64.840 64.840 65.077 -0.237 RESID 142 (P): CB 31.345 31.345 31.518 -0.173 RESID 143 (V): N 116.900 116.900 116.605 0.295 RESID 143 (V): HA 4.100 4.100 4.334 -0.234 RESID 143 (V): CA 63.800 63.800 64.402 -0.602 RESID 143 (V): CB 31.400 31.400 30.258 1.142 RESID 143 (V): H 7.780 7.780 8.068 -0.288 RESID 144 (A): N 125.700 125.700 122.184 3.516 RESID 144 (A): HA 4.390 4.390 4.107 0.283 RESID 144 (A): CA 54.200 54.200 55.009 -0.809 RESID 144 (A): CB 18.361 18.361 18.389 -0.028 RESID 144 (A): H 7.970 7.970 7.566 0.404 RESID 145 (E): N 120.000 120.000 118.119 1.881 RESID 145 (E): HA 3.920 3.920 3.999 -0.079 RESID 145 (E): CA 59.400 59.400 59.554 -0.154 RESID 145 (E): CB 28.400 28.400 29.187 -0.787 RESID 145 (E): H 8.600 8.600 8.497 0.103 RESID 146 (E): N 119.022 119.022 119.946 -0.924 RESID 146 (E): HA 4.050 4.050 4.093 -0.043 RESID 146 (E): CA 58.422 58.422 59.135 -0.713 RESID 146 (E): CB 28.172 28.172 29.385 -1.213 RESID 146 (E): H 8.070 8.070 7.655 0.415 RESID 147 (F): N 117.023 117.023 120.930 -3.907 RESID 147 (F): HA 4.523 4.523 4.111 0.412 RESID 147 (F): CA 58.592 58.592 60.643 -2.051 RESID 147 (F): CB 40.344 40.344 39.156 1.188 RESID 147 (F): H 8.161 8.161 8.097 0.064 RESID 148 (R): N 120.085 120.085 118.651 1.434 RESID 148 (R): HA 4.136 4.136 3.529 0.607 RESID 148 (R): CA 57.700 57.700 59.816 -2.116 RESID 148 (R): CB 30.400 30.400 29.652 0.748 RESID 148 (R): H 8.325 8.325 8.086 0.239 RESID 149 (D): N 118.530 118.530 117.485 1.045 RESID 149 (D): HA 4.310 4.310 4.437 -0.127 RESID 149 (D): CA 54.600 54.600 57.160 -2.560 RESID 149 (D): CB 41.000 41.000 40.750 0.250 RESID 149 (D): H 8.270 8.270 7.542 0.728 RESID 150 (R): N 126.460 126.460 120.179 6.281 RESID 150 (R): HA 4.180 4.180 4.161 0.019 RESID 150 (R): CA 56.850 56.850 58.294 -1.444 RESID 150 (R): CB 30.451 30.451 29.909 0.542 RESID 150 (R): H 7.860 7.860 8.194 -0.334 RESID 152 (R): CA 55.764 55.764 59.941 -4.177 RESID 152 (R): CB 30.014 30.014 30.115 -0.101 RESID 153 (T): N 115.832 115.832 114.287 1.545 RESID 153 (T): HA 4.350 4.350 4.052 0.298 RESID 153 (T): CA 61.200 61.200 66.467 -5.267 RESID 153 (T): CB 69.400 69.400 68.266 1.134 RESID 153 (T): H 8.170 8.170 7.960 0.210 RESID 154 (H): N 129.120 129.120 122.926 6.194 RESID 154 (H): HA 4.650 4.650 4.216 0.434 RESID 154 (H): CA 56.800 56.800 58.921 -2.121 RESID 154 (H): CB 30.400 30.400 29.407 0.993 RESID 154 (H): H 7.950 7.950 8.120 -0.170 RESID 155 (V): N 120.620 120.620 117.740 2.880 RESID 155 (V): HA 4.012 4.012 3.381 0.631 RESID 155 (V): CA 62.300 62.300 65.837 -3.537 RESID 155 (V): CB 31.600 31.600 30.565 1.035 RESID 155 (V): H 7.910 7.910 7.371 0.539 RESID 156 (D): N 121.147 121.147 120.811 0.336 RESID 156 (D): HA 4.440 4.440 4.311 0.129 RESID 156 (D): CA 57.384 57.384 57.634 -0.250 RESID 156 (D): CB 40.140 40.140 40.990 -0.850 RESID 156 (D): H 8.100 8.100 8.420 -0.320 RESID 157 (S): N 116.366 116.366 116.863 -0.497 RESID 157 (S): HA 4.220 4.220 4.105 0.115 RESID 157 (S): CA 61.500 61.500 61.420 0.079 RESID 157 (S): CB 62.500 62.500 63.316 -0.817 RESID 157 (S): H 8.700 8.700 8.059 0.641 RESID 158 (L): N 123.272 123.272 122.317 0.955 RESID 158 (L): HA 4.520 4.520 4.276 0.244 RESID 158 (L): CA 57.140 57.140 58.087 -0.947 RESID 158 (L): CB 40.900 40.900 41.841 -0.941 RESID 158 (L): H 7.790 7.790 7.860 -0.070 RESID 159 (R): N 119.553 119.553 116.178 3.375 RESID 159 (R): HA 4.530 4.530 4.119 0.411 RESID 159 (R): CA 56.800 56.800 59.034 -2.234 RESID 159 (R): CB 29.000 29.000 30.266 -1.266 RESID 159 (R): H 8.650 8.650 7.854 0.796 RESID 160 (T): N 115.304 115.304 115.636 -0.332 RESID 160 (T): HA 3.880 3.880 4.029 -0.149 RESID 160 (T): CA 65.300 65.300 66.368 -1.068 RESID 160 (T): CB 68.900 68.900 68.519 0.381 RESID 160 (T): H 8.100 8.100 7.452 0.648 RESID 161 (Q): N 122.440 122.440 117.963 4.477 RESID 161 (Q): HA 4.220 4.220 4.291 -0.071 RESID 161 (Q): CA 56.900 56.900 58.106 -1.206 RESID 161 (Q): CB 26.160 26.160 28.810 -2.650 RESID 161 (Q): H 8.070 8.070 8.020 0.050 RESID 162 (L): N 115.398 115.398 121.504 -6.106 RESID 162 (L): HA 4.220 4.220 4.477 -0.257 RESID 162 (L): CA 56.500 56.500 55.772 0.728 RESID 162 (L): CB 41.000 41.000 40.663 0.337 RESID 162 (L): H 7.980 7.980 7.821 0.159 RESID 163 (A): N 122.210 122.210 122.936 -0.726 RESID 163 (A): HA 4.260 4.260 4.101 0.160 RESID 163 (A): CA 56.560 56.560 57.131 -0.571 RESID 163 (A): CB 15.000 15.000 16.211 -1.211 RESID 163 (A): H 7.460 7.460 8.195 -0.735 RESID 164 (P): CA 62.800 62.800 65.495 -2.695 RESID 164 (P): CB 31.500 31.500 31.464 0.036 RESID 165 (H): N 120.080 120.080 117.011 3.069 RESID 165 (H): HA 4.390 4.390 4.256 0.134 RESID 165 (H): CA 56.000 56.000 59.740 -3.740 RESID 165 (H): CB 28.400 28.400 29.749 -1.349 RESID 165 (H): H 8.060 8.060 7.802 0.258 RESID 166 (S): N 116.366 116.366 114.812 1.554 RESID 166 (S): HA 4.300 4.300 4.026 0.274 RESID 166 (S): CA 61.200 61.200 61.756 -0.556 RESID 166 (S): CB 63.000 63.000 63.085 -0.085 RESID 166 (S): H 8.040 8.040 8.333 -0.293 RESID 167 (E): N 121.678 121.678 121.707 -0.029 RESID 167 (E): HA 3.922 3.922 3.963 -0.041 RESID 167 (E): CA 62.800 62.800 59.404 3.396 RESID 167 (E): CB 31.100 31.100 29.658 1.442 RESID 167 (E): H 7.760 7.760 7.600 0.160 RESID 168 (Q): N 121.147 121.147 118.751 2.396 RESID 168 (Q): HA 4.320 4.320 4.160 0.160 RESID 168 (Q): CA 55.300 55.300 58.367 -3.067 RESID 168 (Q): CB 28.200 28.200 28.762 -0.562 RESID 168 (Q): H 8.450 8.450 8.309 0.141 RESID 170 (R): CA 58.370 58.370 59.446 -1.076 RESID 170 (R): CB 28.900 28.900 30.087 -1.187 RESID 171 (E): N 117.960 117.960 119.145 -1.185 RESID 171 (E): HA 4.140 4.140 4.267 -0.127 RESID 171 (E): CA 57.300 57.300 58.856 -1.556 RESID 171 (E): CB 29.200 29.200 29.580 -0.380 RESID 171 (E): H 7.730 7.730 7.856 -0.126 RESID 172 (S): N 116.366 116.366 116.936 -0.570 RESID 172 (S): HA 4.270 4.270 4.126 0.144 RESID 172 (S): CA 58.000 58.000 62.121 -4.121 RESID 172 (S): CB 63.000 63.000 62.986 0.014 RESID 172 (S): H 8.320 8.320 8.466 -0.146 RESID 173 (L): N 124.866 124.866 122.205 2.661 RESID 173 (L): HA 4.352 4.352 4.099 0.253 RESID 173 (L): CA 54.540 54.540 57.597 -3.057 RESID 173 (L): CB 41.400 41.400 41.451 -0.051 RESID 173 (L): H 8.260 8.260 7.918 0.342 RESID 174 (A): N 126.460 126.460 121.033 5.427 RESID 174 (A): HA 4.270 4.270 3.819 0.451 RESID 174 (A): CA 55.400 55.400 54.777 0.623 RESID 174 (A): CB 17.200 17.200 18.068 -0.868 RESID 174 (A): H 8.210 8.210 7.457 0.753 RESID 175 (Q): N 117.430 117.430 118.040 -0.610 RESID 175 (Q): HA 4.060 4.060 4.018 0.042 RESID 175 (Q): CA 58.600 58.600 58.246 0.354 RESID 175 (Q): CB 27.400 27.400 28.710 -1.310 RESID 175 (Q): H 8.450 8.450 8.056 0.394 RESID 176 (R): N 119.550 119.550 121.224 -1.674 RESID 176 (R): HA 4.180 4.180 3.928 0.252 RESID 176 (R): CA 56.900 56.900 59.735 -2.835 RESID 176 (R): CB 29.300 29.300 30.225 -0.925 RESID 176 (R): H 8.070 8.070 8.290 -0.220 RESID 177 (L): N 115.840 115.840 116.416 -0.576 RESID 177 (L): HA 4.180 4.180 3.901 0.279 RESID 177 (L): CA 56.900 56.900 57.951 -1.051 RESID 177 (L): CB 40.100 40.100 40.911 -0.811 RESID 177 (L): H 8.330 8.330 7.482 0.848 RESID 178 (A): N 121.220 121.220 121.174 0.046 RESID 178 (A): HA 3.880 3.880 3.943 -0.063 RESID 178 (A): CA 54.600 54.600 54.683 -0.083 RESID 178 (A): CB 16.900 16.900 18.023 -1.123 RESID 178 (A): H 8.570 8.570 7.521 1.049 RESID 179 (E): N 118.490 118.490 120.271 -1.781 RESID 179 (E): HA 4.180 4.180 4.043 0.137 RESID 179 (E): CA 56.600 56.600 59.280 -2.680 RESID 179 (E): CB 29.000 29.000 29.760 -0.760 RESID 179 (E): H 7.680 7.680 8.024 -0.344 RESID 180 (L): N 117.730 117.730 117.482 0.248 RESID 180 (L): HA 4.265 4.265 4.036 0.229 RESID 180 (L): CA 55.020 55.020 57.244 -2.224 RESID 180 (L): CB 41.100 41.100 41.752 -0.652 RESID 180 (L): H 7.680 7.680 7.516 0.164 RESID 181 (K): N 117.400 117.400 116.963 0.437 RESID 181 (K): HA 4.480 4.480 3.937 0.543 RESID 181 (K): CA 61.900 61.900 58.164 3.736 RESID 181 (K): CB 31.800 31.800 32.726 -0.926 RESID 181 (K): H 7.510 7.510 7.456 0.054 RESID 182 (S): N 114.010 114.010 112.581 1.429 RESID 182 (S): HA 4.350 4.350 4.312 0.038 RESID 182 (S): CA 58.000 58.000 59.858 -1.858 RESID 182 (S): CB 63.300 63.300 64.131 -0.831 RESID 182 (S): H 7.920 7.920 7.863 0.057 RESID 183 (N): N 123.040 123.040 119.291 3.749 RESID 183 (N): HA 4.310 4.310 4.631 -0.321 RESID 183 (N): CA 55.115 55.115 53.019 2.096 RESID 183 (N): CB 37.838 37.838 38.224 -0.386 RESID 183 (N): H 8.250 8.250 7.866 0.384 RESID 184 (P): CA 63.180 63.180 64.503 -1.323 RESID 184 (P): CB 31.400 31.400 32.314 -0.914 RESID 185 (T): N 114.240 114.240 110.759 3.481 RESID 185 (T): HA 4.270 4.270 4.544 -0.274 RESID 185 (T): CA 61.200 61.200 60.755 0.445 RESID 185 (T): CB 69.100 69.100 71.522 -2.422 RESID 185 (T): H 8.150 8.150 7.536 0.614 RESID 186 (L): N 123.270 123.270 119.155 4.115 RESID 186 (L): HA 4.350 4.350 4.746 -0.396 RESID 186 (L): CA 55.000 55.000 54.487 0.513 RESID 186 (L): CB 41.000 41.000 43.792 -2.792 RESID 186 (L): H 8.430 8.430 8.118 0.312 RESID 187 (N): N 119.020 119.020 123.046 -4.026 RESID 187 (N): HA 4.530 4.530 4.867 -0.337 RESID 187 (N): CA 53.400 53.400 53.584 -0.184 RESID 187 (N): CB 37.900 37.900 39.563 -1.663 RESID 187 (N): H 8.370 8.370 8.677 -0.307 RESID 188 (E): N 123.270 123.270 121.926 1.344 RESID 188 (E): HA 4.000 4.000 4.377 -0.377 RESID 188 (E): CA 61.700 61.700 55.885 5.815 RESID 188 (E): CB 32.100 32.100 30.832 1.268 RESID 188 (E): H 7.870 7.870 8.826 -0.956 RESID 189 (Y): N 122.210 122.210 121.356 0.854 RESID 189 (Y): HA 4.440 4.440 4.540 -0.100 RESID 189 (Y): CA 57.120 57.120 56.933 0.187 RESID 189 (Y): CB 40.000 40.000 39.364 0.637 RESID 189 (Y): H 8.590 8.590 8.025 0.565 RESID 190 (H): N 124.866 124.866 125.952 -1.086 RESID 190 (H): HA 4.780 4.780 4.723 0.057 RESID 190 (H): CA 56.000 56.000 52.789 3.211 RESID 190 (H): CB 29.400 29.400 27.439 1.961 RESID 190 (H): H 8.420 8.420 8.802 -0.382 RESID 191 (S): N 117.429 117.429 115.341 2.088 RESID 191 (S): HA 4.140 4.140 4.169 -0.029 RESID 191 (S): CA 58.140 58.140 60.033 -1.893 RESID 191 (S): CB 63.140 63.140 61.596 1.544 RESID 191 (S): H 8.270 8.270 8.899 -0.629 RESID 192 (S): N 124.335 124.335 115.069 9.266 RESID 192 (S): HA 4.730 4.730 4.443 0.287 RESID 192 (S): CA 59.020 59.020 59.197 -0.177 RESID 192 (S): CB 63.000 63.000 62.963 0.037 RESID 192 (S): H 8.010 8.010 8.797 -0.787 RESID 193 (A): N 125.930 125.930 118.998 6.932 RESID 193 (A): HA 4.310 4.310 3.653 0.657 RESID 193 (A): CA 52.300 52.300 53.864 -1.565 RESID 193 (A): CB 18.000 18.000 17.749 0.251 RESID 193 (A): H 8.100 8.100 7.995 0.105 RESID 194 (K): N 126.460 126.460 113.966 12.494 RESID 194 (K): HA 4.220 4.220 4.330 -0.110 RESID 194 (K): CA 56.600 56.600 56.859 -0.260 RESID 194 (K): CB 33.000 33.000 34.167 -1.167 RESID 194 (K): H 7.860 7.860 7.996 -0.136 RESID 195 (S): N 117.429 117.429 117.762 -0.333 RESID 195 (S): HA 4.430 4.430 4.835 -0.405 RESID 195 (S): CA 58.499 58.499 56.897 1.602 RESID 195 (S): CB 63.129 63.129 62.341 0.788 RESID 195 (S): H 8.240 8.240 8.094 0.146 RESID 196 (H): N 122.440 122.440 121.636 0.804 RESID 196 (H): HA 4.222 4.222 4.530 -0.308 RESID 196 (H): CA 55.743 55.743 58.623 -2.880 RESID 196 (H): CB 28.566 28.566 29.341 -0.775 RESID 196 (H): H 8.044 8.044 8.261 -0.217 RESID 197 (L): N 117.429 117.429 120.412 -2.983 RESID 197 (L): HA 4.179 4.179 3.924 0.255 RESID 197 (L): CA 54.540 54.540 58.058 -3.518 RESID 197 (L): CB 40.040 40.040 41.543 -1.503 RESID 197 (L): H 8.044 8.044 7.701 0.343 RESID 198 (K): N 117.430 117.430 118.437 -1.007 RESID 198 (K): HA 4.140 4.140 3.975 0.165 RESID 198 (K): CA 57.600 57.600 59.268 -1.668 RESID 198 (K): CB 32.000 32.000 31.640 0.360 RESID 198 (K): H 7.510 7.510 7.968 -0.458 RESID 199 (S): N 114.315 114.315 116.355 -2.040 RESID 199 (S): HA 4.310 4.310 4.128 0.182 RESID 199 (S): CA 62.000 62.000 61.576 0.424 RESID 199 (S): CB 63.600 63.600 63.236 0.364 RESID 199 (S): H 7.930 7.930 7.605 0.325 RESID 200 (L): N 124.335 124.335 122.786 1.549 RESID 200 (L): HA 4.260 4.260 4.249 0.011 RESID 200 (L): CA 55.200 55.200 57.305 -2.105 RESID 200 (L): CB 41.200 41.200 41.928 -0.728 RESID 200 (L): H 8.170 8.170 7.890 0.280 RESID 201 (G): N 109.990 109.990 106.042 3.948 RESID 201 (G): CA 44.700 44.700 47.006 -2.306 RESID 201 (G): H 8.290 8.290 8.162 0.128 RESID 202 (E): N 126.460 126.460 120.896 5.564 RESID 202 (E): HA 4.220 4.220 4.235 -0.015 RESID 202 (E): CA 56.600 56.600 58.126 -1.526 RESID 202 (E): CB 32.800 32.800 30.177 2.623 RESID 202 (E): H 7.750 7.750 7.814 -0.064 RESID 203 (K): CA 55.775 55.775 55.145 0.630 RESID 203 (K): CB 32.283 32.283 32.449 -0.166 RESID 204 (A): N 125.390 125.390 122.482 2.908 RESID 204 (A): HA 4.310 4.310 4.614 -0.304 RESID 204 (A): CA 52.000 52.000 50.963 1.037 RESID 204 (A): CB 18.400 18.400 20.982 -2.582 RESID 204 (A): H 8.180 8.180 7.288 0.892 RESID 205 (R): N 121.150 121.150 119.354 1.796 RESID 205 (R): HA 4.270 4.270 4.416 -0.146 RESID 205 (R): CA 56.384 56.384 54.780 1.604 RESID 205 (R): CB 29.193 29.193 30.103 -0.910 RESID 205 (R): H 8.350 8.350 8.513 -0.163 RESID 206 (P): CA 62.600 62.600 63.792 -1.192 RESID 206 (P): CB 31.400 31.400 30.078 1.322 RESID 207 (A): N 125.400 125.400 124.088 1.312 RESID 207 (A): HA 4.308 4.308 4.339 -0.031 RESID 207 (A): CA 51.700 51.700 53.070 -1.370 RESID 207 (A): CB 18.200 18.200 19.999 -1.799 RESID 207 (A): H 8.400 8.400 8.432 -0.032 RESID 208 (L): N 121.680 121.680 121.277 0.403 RESID 208 (L): HA 4.480 4.480 4.185 0.295 RESID 208 (L): CA 55.100 55.100 56.923 -1.823 RESID 208 (L): CB 41.200 41.200 42.398 -1.198 RESID 208 (L): H 8.180 8.180 7.731 0.449 RESID 209 (E): N 121.147 121.147 118.994 2.153 RESID 209 (E): HA 4.180 4.180 3.918 0.262 RESID 209 (E): CA 56.477 56.477 60.136 -3.659 RESID 209 (E): CB 29.250 29.250 29.229 0.021 RESID 209 (E): H 8.380 8.380 8.475 -0.095 RESID 210 (D): N 121.147 121.147 119.521 1.626 RESID 210 (D): HA 4.260 4.260 4.691 -0.431 RESID 210 (D): CA 55.000 55.000 56.983 -1.983 RESID 210 (D): CB 37.200 37.200 40.881 -3.681 RESID 210 (D): H 8.280 8.280 7.733 0.547 RESID 211 (L): N 122.210 122.210 119.510 2.700 RESID 211 (L): HA 4.220 4.220 3.964 0.256 RESID 211 (L): CA 57.400 57.400 56.471 0.929 RESID 211 (L): CB 39.430 39.430 41.505 -2.075 RESID 211 (L): H 8.640 8.640 7.444 1.196 RESID 212 (R): N 119.550 119.550 118.434 1.116 RESID 212 (R): HA 4.220 4.220 3.903 0.317 RESID 212 (R): CA 57.400 57.400 59.181 -1.781 RESID 212 (R): CB 29.600 29.600 30.285 -0.685 RESID 212 (R): H 7.910 7.910 8.086 -0.176 RESID 213 (H): CA 56.200 56.200 57.438 -1.238 RESID 213 (H): CB 31.900 31.900 29.979 1.921 RESID 214 (S): N 116.366 116.366 116.529 -0.163 RESID 214 (S): HA 4.265 4.265 4.348 -0.083 RESID 214 (S): CA 61.100 61.100 56.483 4.617 RESID 214 (S): CB 63.100 63.100 61.913 1.188 RESID 214 (S): H 8.140 8.140 7.044 1.096 RESID 215 (L): N 130.565 130.565 123.650 6.915 RESID 215 (L): HA 4.730 4.730 4.352 0.378 RESID 215 (L): CA 54.900 54.900 54.960 -0.060 RESID 215 (L): CB 42.000 42.000 43.453 -1.453 RESID 215 (L): H 7.890 7.890 7.309 0.581 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.580 0.629 ----- RESID 4 (Q): -1.522 -0.207 ----- 0.309 -3.526 0.206 RESID 5 (S): 3.445 1.069 ----- 0.228 -0.549 -0.037 RESID 6 (Q): 3.522 ----- ----- -3.045 -0.000 0.311 RESID 7 (W): 1.419 -0.051 ----- 0.608 -0.131 -0.244 RESID 8 (D): 1.490 0.058 ----- -0.363 -1.817 1.555 RESID 9 (K): -0.197 -0.062 ----- -0.332 -0.608 0.631 RESID 10 (V): 2.535 -0.357 ----- -1.186 0.111 -1.123 RESID 11 (K): 3.080 -0.003 ----- 0.001 -0.829 0.906 RESID 12 (D): -1.198 -0.401 ----- 0.477 -0.968 -0.139 RESID 13 (F): -2.476 0.328 ----- -1.613 0.699 -0.026 RESID 14 (A): -0.409 0.243 ----- -0.249 -0.797 1.269 RESID 15 (N): 4.451 0.149 ----- 0.830 0.132 1.339 RESID 16 (V): -5.079 -0.089 ----- -3.199 0.077 0.389 RESID 17 (Y): -5.154 0.321 ----- -1.641 1.839 -0.206 RESID 18 (V): -6.133 0.903 ----- -2.811 -0.153 0.743 RESID 19 (D): 3.139 0.253 ----- -1.282 -2.188 0.695 RESID 20 (A): -4.258 -0.067 ----- -1.242 -0.272 -0.937 RESID 21 (V): 0.230 0.322 ----- 0.746 -0.805 -0.269 RESID 22 (K): 0.886 0.264 ----- 0.079 -0.809 0.006 RESID 23 (D): 2.332 0.063 ----- -0.622 -1.887 0.972 RESID 24 (S): 3.650 0.234 ----- 0.978 0.284 -0.177 RESID 25 (G): -2.512 ----- ----- -2.275 ----- -0.146 RESID 26 (R): 2.654 0.156 ----- -4.536 -1.630 0.493 RESID 27 (D): 2.755 -0.335 ----- 1.479 -1.130 0.187 RESID 28 (Y): -0.846 -0.345 ----- -2.370 -0.498 -0.258 RESID 29 (V): 4.692 0.474 ----- 1.853 -0.572 0.128 RESID 30 (S): 0.886 -0.032 ----- -0.660 -0.862 1.349 RESID 31 (Q): -0.116 0.090 ----- -0.463 -0.908 0.274 RESID 32 (F): -2.109 0.020 ----- -0.361 -1.738 -0.367 RESID 33 (E): 3.618 1.229 ----- 0.452 0.217 0.476 RESID 34 (S): -3.871 0.068 ----- -2.584 0.391 0.167 RESID 35 (S): 2.078 0.214 ----- -3.490 1.523 -0.616 RESID 36 (S): -2.642 0.220 ----- -3.267 0.608 0.549 RESID 37 (L): 0.143 0.121 ----- -0.631 -0.598 0.856 RESID 38 (G): 3.632 ----- ----- -0.327 ----- -0.772 RESID 39 (Q): -0.960 -0.040 ----- -1.399 0.339 0.558 RESID 40 (Q): -0.589 -0.046 ----- -1.096 0.379 -0.081 RESID 41 (L): -5.037 0.223 ----- -2.781 -0.347 0.122 RESID 42 (N): -1.492 0.072 ----- -2.753 -1.716 0.165 RESID 43 (L): -2.701 0.142 ----- -2.273 -0.079 1.594 RESID 44 (N): 2.238 0.088 ----- -3.942 -2.345 0.736 RESID 45 (L): 1.116 -0.208 ----- -2.105 -0.307 1.267 RESID 46 (L): -3.378 0.100 ----- -3.227 -2.355 1.095 RESID 47 (E): 3.209 0.056 ----- -0.949 -0.307 -0.709 RESID 48 (N): -0.533 -0.214 ----- -2.067 -0.012 0.056 RESID 49 (W): -0.549 -0.249 ----- -3.382 -2.234 0.573 RESID 50 (D): 5.925 0.363 ----- -1.234 -2.150 0.127 RESID 51 (T): 0.398 -0.192 ----- 0.557 -1.115 0.455 RESID 52 (L): -2.303 0.163 ----- -2.082 -1.105 -0.636 RESID 53 (G): -0.740 ----- ----- -0.369 ----- -0.342 RESID 54 (S): -3.065 -0.143 ----- -1.414 -0.901 -0.262 RESID 55 (T): 3.233 -0.474 ----- -1.553 -0.018 -0.094 RESID 56 (V): 5.272 -0.607 ----- 5.099 -0.944 0.500 RESID 57 (S): 0.491 0.004 ----- -0.052 -0.409 -0.411 RESID 58 (Q): 14.609 -0.011 ----- -0.335 -0.148 -0.001 RESID 59 (L): 1.943 0.339 ----- -3.738 0.123 -0.212 RESID 60 (Q): 0.991 0.204 ----- -3.114 -0.286 0.047 RESID 61 (E): 1.863 0.241 ----- -2.338 -0.785 0.033 RESID 62 (R): 1.047 -0.051 ----- 0.710 -0.728 -0.609 RESID 63 (L): -1.934 0.017 ----- -1.162 -0.212 0.518 RESID 64 (G): -3.441 ----- ----- -3.916 ----- -1.088 RESID 65 (P): ----- ----- ----- -1.963 -0.092 ----- RESID 66 (L): 3.982 0.423 ----- -5.579 2.187 0.670 RESID 67 (T): -1.118 0.434 ----- -6.950 2.584 -0.248 RESID 68 (R): 0.310 0.278 ----- -0.711 -1.161 1.430 RESID 69 (D): -3.553 -0.076 ----- -2.475 -1.154 0.359 RESID 70 (F): 0.780 0.107 ----- 1.360 0.344 0.236 RESID 71 (W): -2.342 0.745 ----- -3.529 -0.664 -0.160 RESID 72 (D): 3.769 0.928 ----- -1.443 -0.420 0.519 RESID 73 (N): -1.185 -0.170 ----- -2.082 1.067 0.015 RESID 74 (L): 3.439 -0.019 ----- -3.062 -0.851 -0.127 RESID 75 (E): 1.090 0.227 ----- -0.937 -0.371 0.279 RESID 76 (K): -0.704 0.020 ----- -0.453 -0.011 0.306 RESID 77 (E): -3.306 0.361 ----- -5.340 -1.021 0.451 RESID 78 (T): 7.870 0.544 ----- 1.653 0.814 -0.719 RESID 79 (D): -1.820 0.141 ----- 0.069 -1.561 1.158 RESID 80 (W): 1.946 -0.045 ----- -0.955 -3.361 -0.172 RESID 81 (V): 2.204 0.450 ----- -5.111 -1.688 -0.598 RESID 82 (R): -0.800 0.554 ----- -1.040 -0.281 -1.262 RESID 83 (Q): -0.215 0.278 ----- -2.834 0.345 0.322 RESID 84 (E): 0.379 0.124 ----- -0.805 -0.477 -0.430 RESID 85 (M): -3.180 0.325 ----- -4.144 0.866 0.382 RESID 86 (N): 2.451 0.067 ----- 0.418 -0.733 0.894 RESID 87 (K): -0.222 0.203 ----- -0.919 -1.253 -0.296 RESID 88 (D): 2.305 0.075 ----- -0.249 -1.120 -0.672 RESID 89 (L): 3.189 0.500 ----- -1.823 -1.202 1.415 RESID 90 (E): 1.892 -0.091 ----- 0.598 -1.051 0.403 RESID 91 (E): -1.017 -0.022 ----- -0.679 -1.325 -0.594 RESID 92 (V): 6.358 -0.103 ----- -0.457 -2.848 0.118 RESID 93 (K): 2.330 -0.332 ----- 1.082 -0.610 1.278 RESID 94 (Q): -0.164 -0.186 ----- 0.103 -0.914 -0.311 RESID 95 (K): 0.288 -0.109 ----- -1.192 -1.461 -0.048 RESID 96 (V): -5.936 0.356 ----- -3.612 0.045 0.251 RESID 97 (Q): 2.365 0.100 ----- 0.420 -2.343 -0.959 RESID 98 (P): ----- ----- ----- 2.092 -1.938 ----- RESID 99 (Y): 1.040 0.356 ----- 0.019 0.194 -0.804 RESID 100 (L): -0.493 -0.708 ----- 1.942 -1.848 -0.776 RESID 101 (D): 0.070 -0.811 ----- 3.546 -0.905 0.315 RESID 102 (E): -0.149 0.203 ----- 0.447 2.309 -0.394 RESID 103 (F): 3.992 0.267 ----- -3.346 1.056 0.758 RESID 104 (Q): 4.577 0.132 ----- -3.178 0.684 -0.599 RESID 105 (K): -1.355 0.035 ----- -1.243 0.165 -0.030 RESID 106 (K): -3.510 0.009 ----- -1.571 0.127 -0.264 RESID 107 (W): 0.055 -0.336 ----- -4.612 -0.903 0.576 RESID 108 (K): 1.752 0.518 ----- 0.289 -1.890 -0.589 RESID 109 (E): 0.260 -0.062 ----- -1.464 -0.834 0.138 RESID 110 (D): 2.267 -0.068 ----- 0.527 0.160 -0.166 RESID 111 (V): 4.498 ----- ----- 0.449 0.233 1.878 RESID 112 (E): -0.428 0.187 ----- -0.830 -1.489 0.118 RESID 113 (L): 1.839 0.653 ----- -3.920 0.284 0.442 RESID 114 (Y): 0.882 0.492 ----- -4.733 -0.227 -0.229 RESID 115 (R): 0.240 0.850 ----- -3.592 1.154 -0.176 RESID 116 (Q): -0.647 0.411 ----- -1.021 -0.196 0.541 RESID 117 (K): -0.876 0.423 ----- -1.730 0.622 0.317 RESID 118 (A): 2.740 0.116 ----- -1.391 -1.036 -0.018 RESID 119 (S): 1.256 -0.671 ----- 1.499 -0.989 0.287 RESID 120 (P): ----- ----- ----- 0.043 -1.221 ----- RESID 121 (Q): -6.070 0.285 ----- -3.050 0.532 -0.245 RESID 122 (G): 2.793 ----- ----- -2.052 ----- -0.498 RESID 123 (A): -0.137 -0.149 ----- -2.611 -0.164 0.294 RESID 124 (E): 1.558 -0.084 ----- -1.689 -0.163 0.704 RESID 125 (L): -0.596 0.119 ----- -2.672 -0.097 -0.539 RESID 126 (Q): 4.339 0.045 ----- -1.754 -0.110 0.078 RESID 127 (E): 0.849 0.326 ----- -1.544 -1.651 0.343 RESID 128 (S): 2.765 -0.193 ----- -3.532 0.456 0.000 RESID 129 (A): 8.638 ----- ----- 0.608 -0.273 0.042 RESID 130 (R): 2.409 -0.208 ----- -0.563 -0.137 0.552 RESID 131 (Q): -1.971 -0.228 ----- -0.059 -0.532 0.001 RESID 132 (K): -0.704 0.001 ----- -2.604 -1.431 -0.868 RESID 133 (L): 5.207 0.157 ----- -1.981 -1.573 0.736 RESID 134 (Q): 5.351 -0.063 ----- 0.264 2.011 0.198 RESID 135 (E): 1.325 -0.008 ----- -0.648 -0.743 -0.366 RESID 136 (L): -1.280 0.238 ----- -2.188 -0.188 -0.162 RESID 137 (Q): 5.689 -0.114 ----- 1.173 -1.576 -0.072 RESID 138 (G): 2.388 ----- ----- -0.513 ----- -0.404 RESID 139 (R): -8.975 -0.090 ----- -0.216 -2.006 -0.145 RESID 140 (L): 4.658 0.164 ----- 1.041 1.043 -0.417 RESID 141 (S): 3.917 0.111 ----- -1.869 0.841 0.253 RESID 142 (P): ----- ----- ----- -0.237 -0.173 ----- RESID 143 (V): 0.295 -0.234 ----- -0.602 1.142 -0.288 RESID 144 (A): 3.516 0.283 ----- -0.809 -0.028 0.404 RESID 145 (E): 1.881 -0.079 ----- -0.154 -0.787 0.103 RESID 146 (E): -0.924 -0.043 ----- -0.713 -1.213 0.415 RESID 147 (F): -3.907 0.412 ----- -2.051 1.188 0.064 RESID 148 (R): 1.434 0.607 ----- -2.116 0.748 0.239 RESID 149 (D): 1.045 -0.127 ----- -2.560 0.250 0.728 RESID 150 (R): 6.281 0.019 ----- -1.444 0.542 -0.334 RESID 152 (R): ----- ----- ----- -4.177 -0.101 ----- RESID 153 (T): 1.545 0.298 ----- -5.267 1.134 0.210 RESID 154 (H): 6.194 0.434 ----- -2.121 0.993 -0.170 RESID 155 (V): 2.880 0.631 ----- -3.537 1.035 0.539 RESID 156 (D): 0.336 0.129 ----- -0.250 -0.850 -0.320 RESID 157 (S): -0.497 0.115 ----- 0.079 -0.817 0.641 RESID 158 (L): 0.955 0.244 ----- -0.947 -0.941 -0.070 RESID 159 (R): 3.375 0.411 ----- -2.234 -1.266 0.796 RESID 160 (T): -0.332 -0.149 ----- -1.068 0.381 0.648 RESID 161 (Q): 4.477 -0.071 ----- -1.206 -2.650 0.050 RESID 162 (L): -6.106 -0.257 ----- 0.728 0.337 0.159 RESID 163 (A): -0.726 0.160 ----- -0.571 -1.211 -0.735 RESID 164 (P): ----- ----- ----- -2.695 0.036 ----- RESID 165 (H): 3.069 0.134 ----- -3.740 -1.349 0.258 RESID 166 (S): 1.554 0.274 ----- -0.556 -0.085 -0.293 RESID 167 (E): -0.029 -0.041 ----- 3.396 1.442 0.160 RESID 168 (Q): 2.396 0.160 ----- -3.067 -0.562 0.141 RESID 170 (R): ----- ----- ----- -1.076 -1.187 ----- RESID 171 (E): -1.185 -0.127 ----- -1.556 -0.380 -0.126 RESID 172 (S): -0.570 0.144 ----- -4.121 0.014 -0.146 RESID 173 (L): 2.661 0.253 ----- -3.057 -0.051 0.342 RESID 174 (A): 5.427 0.451 ----- 0.623 -0.868 0.753 RESID 175 (Q): -0.610 0.042 ----- 0.354 -1.310 0.394 RESID 176 (R): -1.674 0.252 ----- -2.835 -0.925 -0.220 RESID 177 (L): -0.576 0.279 ----- -1.051 -0.811 0.848 RESID 178 (A): 0.046 -0.063 ----- -0.083 -1.123 1.049 RESID 179 (E): -1.781 0.137 ----- -2.680 -0.760 -0.344 RESID 180 (L): 0.248 0.229 ----- -2.224 -0.652 0.164 RESID 181 (K): 0.437 0.543 ----- 3.736 -0.926 0.054 RESID 182 (S): 1.429 0.038 ----- -1.858 -0.831 0.057 RESID 183 (N): 3.749 -0.321 ----- 2.096 -0.386 0.384 RESID 184 (P): ----- ----- ----- -1.323 -0.914 ----- RESID 185 (T): 3.481 -0.274 ----- 0.445 -2.422 0.614 RESID 186 (L): 4.115 -0.396 ----- 0.513 -2.792 0.312 RESID 187 (N): -4.026 -0.337 ----- -0.184 -1.663 -0.307 RESID 188 (E): 1.344 -0.377 ----- 5.815 1.268 -0.956 RESID 189 (Y): 0.854 -0.100 ----- 0.187 0.637 0.565 RESID 190 (H): -1.086 0.057 ----- 3.211 1.961 -0.382 RESID 191 (S): 2.088 -0.029 ----- -1.893 1.544 -0.629 RESID 192 (S): 9.266 0.287 ----- -0.177 0.037 -0.787 RESID 193 (A): 6.932 0.657 ----- -1.565 0.251 0.105 RESID 194 (K): 12.494 -0.110 ----- -0.260 -1.167 -0.136 RESID 195 (S): -0.333 -0.405 ----- 1.602 0.788 0.146 RESID 196 (H): 0.804 -0.308 ----- -2.880 -0.775 -0.217 RESID 197 (L): -2.983 0.255 ----- -3.518 -1.503 0.343 RESID 198 (K): -1.007 0.165 ----- -1.668 0.360 -0.458 RESID 199 (S): -2.040 0.182 ----- 0.424 0.364 0.325 RESID 200 (L): 1.549 0.011 ----- -2.105 -0.728 0.280 RESID 201 (G): 3.948 ----- ----- -2.306 ----- 0.128 RESID 202 (E): 5.564 -0.015 ----- -1.526 2.623 -0.064 RESID 203 (K): ----- ----- ----- 0.630 -0.166 ----- RESID 204 (A): 2.908 -0.304 ----- 1.037 -2.582 0.892 RESID 205 (R): 1.796 -0.146 ----- 1.604 -0.910 -0.163 RESID 206 (P): ----- ----- ----- -1.192 1.322 ----- RESID 207 (A): 1.312 -0.031 ----- -1.370 -1.799 -0.032 RESID 208 (L): 0.403 0.295 ----- -1.823 -1.198 0.449 RESID 209 (E): 2.153 0.262 ----- -3.659 0.021 -0.095 RESID 210 (D): 1.626 -0.431 ----- -1.983 -3.681 0.547 RESID 211 (L): 2.700 0.256 ----- 0.929 -2.075 1.196 RESID 212 (R): 1.116 0.317 ----- -1.781 -0.685 -0.176 RESID 213 (H): ----- ----- ----- -1.238 1.921 ----- RESID 214 (S): -0.163 -0.083 ----- 4.617 1.188 1.096 RESID 215 (L): 6.915 0.378 ----- -0.060 -1.453 0.581 DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 200 Average Difference: -0.989 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 204 Average Difference: -0.093 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.221 ppm Count: 212 Average Difference: 1.107 +/- 1.930 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 205 Average Difference: 0.454 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 200 Average Difference: -0.131 +/- 0.564 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 120.181 1.497 RESID 2 (E): HA 4.488 4.488 4.464 0.024 RESID 2 (E): CA 56.418 56.418 54.917 1.501 RESID 2 (E): CB 29.014 29.014 30.518 -1.504 RESID 2 (E): H 8.276 8.276 8.362 -0.086 RESID 3 (P): CA 62.923 62.923 62.611 0.312 RESID 3 (P): CB 31.547 31.547 32.990 -1.444 RESID 4 (Q): N 121.147 121.147 119.433 1.714 RESID 4 (Q): HA 4.349 4.349 4.202 0.147 RESID 4 (Q): CA 55.450 55.450 58.334 -2.884 RESID 4 (Q): CB 28.854 28.854 28.894 -0.040 RESID 4 (Q): H 8.500 8.500 8.517 -0.017 RESID 5 (S): N 117.429 117.429 110.470 6.959 RESID 5 (S): HA 4.329 4.329 4.001 0.328 RESID 5 (S): CA 58.100 58.100 58.042 0.058 RESID 5 (S): CB 63.485 63.485 63.356 0.129 RESID 5 (S): H 8.370 8.370 8.129 0.241 RESID 6 (Q): N 123.803 123.803 120.653 3.150 RESID 6 (Q): CA 56.330 56.330 58.658 -2.328 RESID 6 (Q): CB 28.800 28.800 28.541 0.259 RESID 6 (Q): H 8.620 8.620 8.757 -0.137 RESID 7 (W): N 119.022 119.022 118.347 0.675 RESID 7 (W): HA 4.394 4.394 4.445 -0.051 RESID 7 (W): CA 59.800 59.800 59.819 -0.019 RESID 7 (W): CB 27.800 27.800 28.506 -0.706 RESID 7 (W): H 7.970 7.970 8.261 -0.291 RESID 8 (D): N 121.678 121.678 120.354 1.324 RESID 8 (D): HA 4.409 4.409 4.137 0.272 RESID 8 (D): CA 56.912 56.912 57.536 -0.624 RESID 8 (D): CB 38.400 38.400 40.033 -1.633 RESID 8 (D): H 8.440 8.440 6.907 1.533 RESID 9 (K): N 120.616 120.616 120.578 0.038 RESID 9 (K): HA 4.090 4.090 4.078 0.012 RESID 9 (K): CA 58.277 58.277 59.230 -0.953 RESID 9 (K): CB 31.550 31.550 32.641 -1.091 RESID 9 (K): H 7.830 7.830 7.256 0.574 RESID 10 (V): N 118.491 118.491 114.882 3.609 RESID 10 (V): HA 3.830 3.830 4.209 -0.379 RESID 10 (V): CA 65.630 65.630 66.606 -0.977 RESID 10 (V): CB 31.300 31.300 31.321 -0.021 RESID 10 (V): H 7.160 7.160 7.879 -0.719 RESID 11 (K): N 122.210 122.210 118.703 3.507 RESID 11 (K): HA 3.880 3.880 3.909 -0.029 RESID 11 (K): CA 59.460 59.460 59.264 0.196 RESID 11 (K): CB 31.200 31.200 32.091 -0.891 RESID 11 (K): H 8.660 8.660 7.678 0.982 RESID 12 (D): N 119.553 119.553 120.134 -0.581 RESID 12 (D): HA 4.140 4.140 4.320 -0.180 RESID 12 (D): CA 57.381 57.381 57.412 -0.031 RESID 12 (D): CB 39.800 39.800 40.981 -1.181 RESID 12 (D): H 7.790 7.790 7.594 0.196 RESID 13 (F): N 116.500 116.500 118.502 -2.002 RESID 13 (F): HA 4.690 4.690 4.230 0.460 RESID 13 (F): CA 58.662 58.662 60.367 -1.704 RESID 13 (F): CB 38.700 38.700 37.880 0.820 RESID 13 (F): H 7.680 7.680 7.766 -0.086 RESID 14 (A): N 122.209 122.209 122.651 -0.442 RESID 14 (A): HA 4.008 4.008 3.791 0.217 RESID 14 (A): CA 54.550 54.550 54.628 -0.078 RESID 14 (A): CB 17.250 17.250 17.943 -0.693 RESID 14 (A): H 8.760 8.760 7.217 1.543 RESID 15 (N): N 119.553 119.553 115.362 4.191 RESID 15 (N): HA 4.520 4.520 4.346 0.174 RESID 15 (N): CA 56.084 56.084 54.955 1.129 RESID 15 (N): CB 38.544 38.544 38.502 0.042 RESID 15 (N): H 8.930 8.930 7.479 1.451 RESID 16 (V): N 116.897 116.897 121.583 -4.686 RESID 16 (V): HA 3.590 3.590 3.553 0.037 RESID 16 (V): CA 64.600 64.600 67.864 -3.264 RESID 16 (V): CB 31.800 31.800 31.728 0.072 RESID 16 (V): H 7.870 7.870 7.456 0.414 RESID 17 (Y): N 112.116 112.116 117.855 -5.739 RESID 17 (Y): HA 4.751 4.751 4.346 0.405 RESID 17 (Y): CA 59.040 59.040 60.858 -1.818 RESID 17 (Y): CB 39.060 39.060 37.245 1.815 RESID 17 (Y): H 8.000 8.000 8.157 -0.157 RESID 18 (V): N 114.241 114.241 120.443 -6.202 RESID 18 (V): HA 4.220 4.220 3.384 0.836 RESID 18 (V): CA 63.520 63.520 66.379 -2.859 RESID 18 (V): CB 31.128 31.128 31.364 -0.236 RESID 18 (V): H 7.600 7.600 6.820 0.780 RESID 19 (D): N 123.272 123.272 119.996 3.276 RESID 19 (D): HA 4.523 4.523 4.318 0.205 RESID 19 (D): CA 56.445 56.445 57.469 -1.024 RESID 19 (D): CB 38.700 38.700 41.001 -2.301 RESID 19 (D): H 8.890 8.890 8.079 0.811 RESID 20 (A): N 118.491 118.491 122.831 -4.340 RESID 20 (A): HA 4.230 4.230 4.270 -0.040 RESID 20 (A): CA 54.100 54.100 55.362 -1.262 RESID 20 (A): CB 18.760 18.760 18.986 -0.226 RESID 20 (A): H 6.630 6.630 7.555 -0.925 RESID 21 (V): N 116.897 116.897 116.686 0.211 RESID 21 (V): HA 3.664 3.664 3.311 0.353 RESID 21 (V): CA 66.200 66.200 65.522 0.678 RESID 21 (V): CB 30.460 30.460 31.244 -0.784 RESID 21 (V): H 7.410 7.410 7.616 -0.206 RESID 22 (K): N 121.147 121.147 120.182 0.965 RESID 22 (K): HA 4.222 4.222 3.995 0.227 RESID 22 (K): CA 59.300 59.300 59.125 0.175 RESID 22 (K): CB 31.100 31.100 31.994 -0.894 RESID 22 (K): H 8.180 8.180 8.086 0.094 RESID 23 (D): N 121.278 121.278 119.106 2.172 RESID 23 (D): HA 4.566 4.566 4.500 0.066 RESID 23 (D): CA 56.300 56.300 56.942 -0.642 RESID 23 (D): CB 38.800 38.800 40.654 -1.854 RESID 23 (D): H 8.860 8.860 7.910 0.950 RESID 24 (S): N 118.491 118.491 115.113 3.378 RESID 24 (S): HA 4.132 4.132 3.827 0.305 RESID 24 (S): CA 61.600 61.600 60.704 0.896 RESID 24 (S): CB 62.442 62.442 62.096 0.346 RESID 24 (S): H 7.950 7.950 8.102 -0.152 RESID 25 (G): N 108.377 108.377 110.890 -2.513 RESID 25 (G): CA 44.400 44.400 46.701 -2.301 RESID 25 (G): H 7.560 7.560 7.669 -0.109 RESID 26 (R): N 124.240 124.240 121.448 2.792 RESID 26 (R): HA 4.303 4.303 4.167 0.136 RESID 26 (R): CA 54.000 54.000 58.410 -4.410 RESID 26 (R): CB 28.240 28.240 29.916 -1.677 RESID 26 (R): H 8.200 8.200 7.728 0.472 RESID 27 (D): N 121.678 121.678 119.160 2.518 RESID 27 (D): HA 4.211 4.211 4.543 -0.332 RESID 27 (D): CA 58.380 58.380 56.910 1.470 RESID 27 (D): CB 40.400 40.400 41.526 -1.126 RESID 27 (D): H 7.880 7.880 7.689 0.191 RESID 28 (Y): N 121.440 121.440 121.803 -0.363 RESID 28 (Y): HA 4.480 4.480 4.378 0.102 RESID 28 (Y): CA 57.800 57.800 60.753 -2.953 RESID 28 (Y): CB 38.322 38.322 38.709 -0.387 RESID 28 (Y): H 8.020 8.020 8.227 -0.207 RESID 29 (V): N 123.272 123.272 118.648 4.624 RESID 29 (V): HA 4.040 4.040 3.422 0.618 RESID 29 (V): CA 66.400 66.400 64.839 1.561 RESID 29 (V): CB 30.500 30.500 30.919 -0.419 RESID 29 (V): H 8.280 8.280 8.012 0.268 RESID 30 (S): N 117.429 117.429 116.049 1.380 RESID 30 (S): HA 4.000 4.000 4.094 -0.094 RESID 30 (S): CA 61.070 61.070 61.911 -0.841 RESID 30 (S): CB 62.000 62.000 62.796 -0.796 RESID 30 (S): H 8.930 8.930 7.537 1.393 RESID 31 (Q): N 121.147 121.147 121.413 -0.266 RESID 31 (Q): HA 4.136 4.136 4.024 0.112 RESID 31 (Q): CA 58.210 58.210 58.646 -0.436 RESID 31 (Q): CB 27.600 27.600 28.350 -0.750 RESID 31 (Q): H 7.740 7.740 7.454 0.286 RESID 32 (F): N 117.429 117.429 120.079 -2.650 RESID 32 (F): HA 4.020 4.020 4.167 -0.147 RESID 32 (F): CA 60.600 60.600 61.377 -0.777 RESID 32 (F): CB 36.896 36.896 38.756 -1.860 RESID 32 (F): H 7.200 7.200 7.688 -0.488 RESID 33 (E): N 122.210 122.210 118.393 3.817 RESID 33 (E): HA 4.769 4.769 3.589 1.180 RESID 33 (E): CA 59.220 59.220 58.834 0.386 RESID 33 (E): CB 29.240 29.240 29.054 0.186 RESID 33 (E): H 8.160 8.160 7.812 0.348 RESID 34 (S): N 109.991 109.991 113.778 -3.787 RESID 34 (S): HA 4.309 4.309 4.270 0.039 RESID 34 (S): CA 58.240 58.240 60.840 -2.600 RESID 34 (S): CB 63.260 63.260 62.951 0.309 RESID 34 (S): H 7.890 7.890 7.743 0.147 RESID 35 (S): N 120.085 120.085 118.528 1.557 RESID 35 (S): HA 4.354 4.354 4.141 0.213 RESID 35 (S): CA 58.100 58.100 62.004 -3.904 RESID 35 (S): CB 64.398 64.398 62.983 1.415 RESID 35 (S): H 7.420 7.420 8.007 -0.587 RESID 36 (S): N 116.130 116.130 118.704 -2.574 RESID 36 (S): HA 4.350 4.350 4.099 0.251 RESID 36 (S): CA 58.600 58.600 61.909 -3.309 RESID 36 (S): CB 63.370 63.370 62.844 0.526 RESID 36 (S): H 8.100 8.100 7.595 0.505 RESID 37 (L): N 121.678 121.678 121.542 0.136 RESID 37 (L): HA 4.222 4.222 4.078 0.144 RESID 37 (L): CA 56.400 56.400 57.043 -0.643 RESID 37 (L): CB 41.200 41.200 41.817 -0.617 RESID 37 (L): H 8.290 8.290 7.421 0.869 RESID 38 (G): N 108.400 108.400 104.692 3.708 RESID 38 (G): CA 46.220 46.220 46.492 -0.272 RESID 38 (G): H 7.280 7.280 8.069 -0.789 RESID 39 (Q): N 120.920 120.920 122.381 -1.461 RESID 39 (Q): HA 4.092 4.092 3.966 0.126 RESID 39 (Q): CA 57.423 57.423 58.658 -1.235 RESID 39 (Q): CB 28.847 28.847 28.396 0.451 RESID 39 (Q): H 8.360 8.360 7.847 0.513 RESID 40 (Q): N 118.648 118.648 119.059 -0.411 RESID 40 (Q): HA 4.040 4.040 4.032 0.008 RESID 40 (Q): CA 57.471 57.471 58.498 -1.027 RESID 40 (Q): CB 28.777 28.777 28.375 0.402 RESID 40 (Q): H 7.630 7.630 7.641 -0.011 RESID 41 (L): N 116.800 116.800 121.760 -4.960 RESID 41 (L): HA 4.222 4.222 3.964 0.258 RESID 41 (L): CA 55.400 55.400 58.088 -2.688 RESID 41 (L): CB 41.754 41.754 41.991 -0.237 RESID 41 (L): H 8.010 8.010 7.854 0.156 RESID 42 (N): N 115.840 115.840 117.529 -1.689 RESID 42 (N): HA 4.485 4.485 4.411 0.074 RESID 42 (N): CA 53.500 53.500 56.227 -2.727 RESID 42 (N): CB 37.000 37.000 38.610 -1.610 RESID 42 (N): H 7.840 7.840 7.716 0.124 RESID 43 (L): N 118.490 118.490 120.599 -2.109 RESID 43 (L): HA 4.480 4.480 4.339 0.141 RESID 43 (L): CA 55.502 55.502 57.817 -2.315 RESID 43 (L): CB 41.200 41.200 41.313 -0.113 RESID 43 (L): H 9.670 9.670 8.016 1.654 RESID 44 (N): N 119.553 119.553 117.108 2.445 RESID 44 (N): HA 4.520 4.520 4.453 0.067 RESID 44 (N): CA 52.770 52.770 56.420 -3.650 RESID 44 (N): CB 36.200 36.200 38.488 -2.288 RESID 44 (N): H 8.950 8.950 8.001 0.949 RESID 45 (L): N 119.553 119.553 117.768 1.785 RESID 45 (L): HA 4.048 4.048 4.309 -0.261 RESID 45 (L): CA 55.569 55.569 58.003 -2.434 RESID 45 (L): CB 41.250 41.250 41.582 -0.332 RESID 45 (L): H 8.970 8.970 7.732 1.238 RESID 46 (L): N 116.900 116.900 118.969 -2.069 RESID 46 (L): HA 4.351 4.351 4.177 0.174 RESID 46 (L): CA 54.684 54.684 57.597 -2.913 RESID 46 (L): CB 39.800 39.800 42.156 -2.356 RESID 46 (L): H 8.450 8.450 7.194 1.256 RESID 47 (E): N 122.741 122.741 117.745 4.996 RESID 47 (E): HA 4.018 4.018 4.090 -0.072 RESID 47 (E): CA 58.280 58.280 59.062 -0.783 RESID 47 (E): CB 28.800 28.800 29.636 -0.836 RESID 47 (E): H 7.490 7.490 7.820 -0.330 RESID 48 (N): N 117.200 117.200 118.883 -1.683 RESID 48 (N): HA 4.300 4.300 4.484 -0.184 RESID 48 (N): CA 53.550 53.550 55.816 -2.266 RESID 48 (N): CB 38.490 38.490 38.415 0.075 RESID 48 (N): H 8.450 8.450 8.543 -0.093 RESID 49 (W): N 119.320 119.320 119.278 0.042 RESID 49 (W): HA 4.300 4.300 4.391 -0.091 RESID 49 (W): CA 56.200 56.200 59.878 -3.678 RESID 49 (W): CB 27.800 27.800 29.569 -1.769 RESID 49 (W): H 8.050 8.050 7.715 0.335 RESID 50 (D): N 124.860 124.860 114.430 10.430 RESID 50 (D): HA 4.690 4.690 4.594 0.096 RESID 50 (D): CA 54.180 54.180 54.951 -0.771 RESID 50 (D): CB 40.318 40.318 41.566 -1.248 RESID 50 (D): H 8.470 8.470 8.130 0.340 RESID 51 (T): N 114.240 114.240 116.083 -1.843 RESID 51 (T): HA 4.250 4.250 4.107 0.143 RESID 51 (T): CA 61.800 61.800 64.528 -2.728 RESID 51 (T): CB 69.000 69.000 69.442 -0.442 RESID 51 (T): H 7.920 7.920 8.168 -0.248 RESID 52 (L): N 124.335 124.335 120.331 4.004 RESID 52 (L): HA 4.261 4.261 4.061 0.200 RESID 52 (L): CA 54.800 54.800 55.821 -1.021 RESID 52 (L): CB 41.200 41.200 40.988 0.212 RESID 52 (L): H 8.000 8.000 8.120 -0.120 RESID 53 (G): N 109.991 109.991 110.345 -0.354 RESID 53 (G): CA 44.700 44.700 44.941 -0.240 RESID 53 (G): H 8.450 8.450 7.944 0.506 RESID 54 (S): N 113.710 113.710 118.014 -4.304 RESID 54 (S): HA 4.480 4.480 4.509 -0.029 RESID 54 (S): CA 57.300 57.300 58.933 -1.633 RESID 54 (S): CB 63.100 63.100 63.765 -0.665 RESID 54 (S): H 8.060 8.060 8.369 -0.309 RESID 55 (T): N 116.897 116.897 119.106 -2.209 RESID 55 (T): HA 4.044 4.044 4.653 -0.609 RESID 55 (T): CA 61.700 61.700 60.778 0.922 RESID 55 (T): CB 69.800 69.800 70.715 -0.915 RESID 55 (T): H 8.210 8.210 8.213 -0.003 RESID 56 (V): N 123.300 123.300 117.475 5.825 RESID 56 (V): HA 3.793 3.793 4.503 -0.710 RESID 56 (V): CA 66.384 66.384 60.306 6.078 RESID 56 (V): CB 30.268 30.268 31.689 -1.421 RESID 56 (V): H 8.280 8.280 8.196 0.084 RESID 57 (S): N 117.429 117.429 115.748 1.681 RESID 57 (S): HA 4.136 4.136 4.185 -0.049 RESID 57 (S): CA 61.100 61.100 60.926 0.174 RESID 57 (S): CB 62.800 62.800 63.436 -0.636 RESID 57 (S): H 7.850 7.850 8.564 -0.714 RESID 58 (Q): N 128.580 128.580 114.431 14.149 RESID 58 (Q): HA 4.260 4.260 4.417 -0.157 RESID 58 (Q): CA 56.642 56.642 57.308 -0.666 RESID 58 (Q): CB 29.023 29.023 29.038 -0.015 RESID 58 (Q): H 7.990 7.990 8.104 -0.114 RESID 59 (L): N 122.210 122.210 119.656 2.554 RESID 59 (L): HA 4.310 4.310 3.926 0.384 RESID 59 (L): CA 55.300 55.300 58.507 -3.207 RESID 59 (L): CB 41.160 41.160 40.867 0.293 RESID 59 (L): H 8.050 8.050 8.164 -0.114 RESID 60 (Q): N 120.085 120.085 118.421 1.664 RESID 60 (Q): HA 4.222 4.222 4.025 0.197 RESID 60 (Q): CA 55.960 55.960 59.193 -3.233 RESID 60 (Q): CB 27.900 27.900 28.234 -0.334 RESID 60 (Q): H 8.210 8.210 8.505 -0.295 RESID 61 (E): N 120.920 120.920 118.979 1.941 RESID 61 (E): HA 4.216 4.216 3.979 0.237 RESID 61 (E): CA 56.900 56.900 59.300 -2.401 RESID 61 (E): CB 28.500 28.500 29.380 -0.880 RESID 61 (E): H 8.590 8.590 8.489 0.101 RESID 62 (R): N 118.833 118.833 117.754 1.079 RESID 62 (R): HA 4.161 4.161 4.227 -0.066 RESID 62 (R): CA 58.030 58.030 57.316 0.714 RESID 62 (R): CB 29.400 29.400 30.108 -0.708 RESID 62 (R): H 7.680 7.680 8.268 -0.588 RESID 63 (L): N 118.790 118.790 120.716 -1.926 RESID 63 (L): HA 4.100 4.100 4.081 0.019 RESID 63 (L): CA 56.360 56.360 57.540 -1.180 RESID 63 (L): CB 41.130 41.130 41.331 -0.201 RESID 63 (L): H 8.320 8.320 7.787 0.533 RESID 64 (G): N 104.679 104.679 108.118 -3.439 RESID 64 (G): CA 44.145 44.145 48.067 -3.922 RESID 64 (G): H 7.220 7.220 8.340 -1.120 RESID 65 (P): CA 62.817 62.817 64.839 -2.022 RESID 65 (P): CB 31.290 31.290 31.407 -0.117 RESID 66 (L): N 124.866 124.866 120.995 3.871 RESID 66 (L): HA 4.609 4.609 4.344 0.265 RESID 66 (L): CA 52.900 52.900 58.658 -5.758 RESID 66 (L): CB 43.200 43.200 41.161 2.039 RESID 66 (L): H 8.550 8.550 7.970 0.580 RESID 67 (T): N 112.116 112.116 113.149 -1.033 RESID 67 (T): HA 4.824 4.824 4.462 0.362 RESID 67 (T): CA 59.240 59.240 66.171 -6.931 RESID 67 (T): CB 71.550 71.550 68.858 2.692 RESID 67 (T): H 7.650 7.650 7.964 -0.314 RESID 68 (R): N 120.085 120.085 120.296 -0.211 RESID 68 (R): HA 4.230 4.230 3.976 0.254 RESID 68 (R): CA 58.600 58.600 59.185 -0.585 RESID 68 (R): CB 28.900 28.900 30.011 -1.111 RESID 68 (R): H 8.950 8.950 7.590 1.360 RESID 69 (D): N 116.366 116.366 120.144 -3.778 RESID 69 (D): HA 4.249 4.249 4.373 -0.124 RESID 69 (D): CA 56.100 56.100 58.441 -2.341 RESID 69 (D): CB 39.550 39.550 40.755 -1.205 RESID 69 (D): H 8.100 8.100 7.866 0.234 RESID 70 (F): N 119.553 119.553 118.858 0.695 RESID 70 (F): HA 4.090 4.090 3.937 0.153 RESID 70 (F): CA 60.700 60.700 59.298 1.402 RESID 70 (F): CB 38.100 38.100 37.681 0.419 RESID 70 (F): H 7.420 7.420 7.177 0.243 RESID 71 (W): N 120.085 120.085 122.484 -2.399 RESID 71 (W): HA 4.044 4.044 3.260 0.784 RESID 71 (W): CA 58.100 58.100 61.798 -3.698 RESID 71 (W): CB 28.100 28.100 28.765 -0.665 RESID 71 (W): H 6.950 6.950 7.132 -0.182 RESID 72 (D): N 121.450 121.450 117.574 3.876 RESID 72 (D): HA 4.310 4.310 3.383 0.927 RESID 72 (D): CA 55.350 55.350 56.966 -1.616 RESID 72 (D): CB 40.000 40.000 40.481 -0.481 RESID 72 (D): H 8.350 8.350 7.780 0.570 RESID 73 (N): N 117.200 117.200 118.370 -1.170 RESID 73 (N): HA 4.220 4.220 4.365 -0.145 RESID 73 (N): CA 54.500 54.500 56.496 -1.996 RESID 73 (N): CB 40.000 40.000 38.887 1.113 RESID 73 (N): H 7.700 7.700 7.636 0.064 RESID 74 (L): N 123.600 123.600 119.947 3.653 RESID 74 (L): HA 4.350 4.350 4.392 -0.042 RESID 74 (L): CA 54.700 54.700 57.676 -2.976 RESID 74 (L): CB 41.400 41.400 42.212 -0.812 RESID 74 (L): H 8.330 8.330 8.454 -0.124 RESID 75 (E): N 121.400 121.400 120.644 0.756 RESID 75 (E): HA 4.000 4.000 3.782 0.218 RESID 75 (E): CA 58.200 58.200 59.116 -0.916 RESID 75 (E): CB 28.400 28.400 28.732 -0.332 RESID 75 (E): H 8.600 8.600 8.279 0.321 RESID 76 (K): N 118.000 118.000 118.741 -0.741 RESID 76 (K): HA 4.117 4.117 4.092 0.025 RESID 76 (K): CA 58.400 58.400 58.990 -0.590 RESID 76 (K): CB 32.480 32.480 32.468 0.012 RESID 76 (K): H 7.690 7.690 7.357 0.333 RESID 77 (E): N 115.835 115.835 119.030 -3.195 RESID 77 (E): HA 4.310 4.310 3.946 0.364 RESID 77 (E): CA 54.785 54.785 60.131 -5.346 RESID 77 (E): CB 28.355 28.355 29.409 -1.054 RESID 77 (E): H 8.290 8.290 7.778 0.512 RESID 78 (T): N 120.300 120.300 112.455 7.845 RESID 78 (T): HA 4.410 4.410 3.860 0.550 RESID 78 (T): CA 68.100 68.100 66.455 1.645 RESID 78 (T): CB 69.451 69.451 68.645 0.806 RESID 78 (T): H 7.490 7.490 8.237 -0.747 RESID 79 (D): N 120.085 120.085 121.844 -1.759 RESID 79 (D): HA 4.480 4.480 4.334 0.146 RESID 79 (D): CA 57.426 57.426 57.202 0.224 RESID 79 (D): CB 39.240 39.240 40.754 -1.514 RESID 79 (D): H 8.880 8.880 7.742 1.138 RESID 80 (W): N 123.803 123.803 121.872 1.931 RESID 80 (W): HA 4.280 4.280 4.335 -0.055 RESID 80 (W): CA 60.660 60.660 61.834 -1.174 RESID 80 (W): CB 27.000 27.000 30.338 -3.338 RESID 80 (W): H 7.760 7.760 7.920 -0.160 RESID 81 (V): N 118.790 118.790 117.326 1.464 RESID 81 (V): HA 4.280 4.280 3.818 0.462 RESID 81 (V): CA 61.200 61.200 66.320 -5.120 RESID 81 (V): CB 29.900 29.900 31.672 -1.772 RESID 81 (V): H 8.160 8.160 8.924 -0.764 RESID 82 (R): N 119.190 119.190 119.914 -0.724 RESID 82 (R): HA 4.480 4.480 3.943 0.537 RESID 82 (R): CA 58.400 58.400 59.495 -1.095 RESID 82 (R): CB 29.800 29.800 30.126 -0.326 RESID 82 (R): H 7.100 7.100 8.513 -1.413 RESID 83 (Q): N 117.960 117.960 118.271 -0.311 RESID 83 (Q): HA 4.222 4.222 3.973 0.249 RESID 83 (Q): CA 55.600 55.600 58.452 -2.852 RESID 83 (Q): CB 28.550 28.550 28.207 0.343 RESID 83 (Q): H 8.050 8.050 7.735 0.315 RESID 84 (E): N 119.022 119.022 118.712 0.310 RESID 84 (E): HA 4.100 4.100 3.948 0.152 RESID 84 (E): CA 57.300 57.300 57.934 -0.634 RESID 84 (E): CB 28.600 28.600 29.057 -0.457 RESID 84 (E): H 7.920 7.920 8.379 -0.459 RESID 85 (M): N 117.565 117.565 120.507 -2.942 RESID 85 (M): HA 4.265 4.265 3.950 0.315 RESID 85 (M): CA 55.020 55.020 59.253 -4.233 RESID 85 (M): CB 33.000 33.000 32.139 0.861 RESID 85 (M): H 8.230 8.230 7.431 0.799 RESID 86 (N): N 119.022 119.022 116.526 2.496 RESID 86 (N): HA 4.570 4.570 4.497 0.073 RESID 86 (N): CA 56.000 56.000 55.965 0.035 RESID 86 (N): CB 37.700 37.700 38.740 -1.040 RESID 86 (N): H 8.600 8.600 7.729 0.871 RESID 87 (K): N 120.273 120.273 120.805 -0.532 RESID 87 (K): HA 4.100 4.100 3.919 0.181 RESID 87 (K): CA 59.000 59.000 59.330 -0.330 RESID 87 (K): CB 30.900 30.900 32.101 -1.201 RESID 87 (K): H 7.220 7.220 7.524 -0.304 RESID 88 (D): N 121.147 121.147 119.080 2.067 RESID 88 (D): HA 4.480 4.480 4.387 0.093 RESID 88 (D): CA 56.840 56.840 57.277 -0.437 RESID 88 (D): CB 39.450 39.450 40.641 -1.191 RESID 88 (D): H 7.390 7.390 7.985 -0.595 RESID 89 (L): N 122.741 122.741 119.754 2.987 RESID 89 (L): HA 4.470 4.470 3.942 0.528 RESID 89 (L): CA 57.000 57.000 58.529 -1.529 RESID 89 (L): CB 41.000 41.000 42.173 -1.173 RESID 89 (L): H 8.910 8.910 7.462 1.448 RESID 90 (E): N 119.553 119.553 117.699 1.854 RESID 90 (E): HA 4.050 4.050 4.149 -0.099 RESID 90 (E): CA 59.100 59.100 58.502 0.598 RESID 90 (E): CB 28.556 28.556 29.625 -1.069 RESID 90 (E): H 8.260 8.260 7.875 0.385 RESID 91 (E): N 119.190 119.190 120.161 -0.971 RESID 91 (E): HA 4.136 4.136 4.149 -0.013 RESID 91 (E): CA 58.600 58.600 59.296 -0.696 RESID 91 (E): CB 28.600 28.600 29.927 -1.327 RESID 91 (E): H 7.470 7.470 8.166 -0.696 RESID 92 (V): N 122.230 122.230 115.636 6.594 RESID 92 (V): HA 3.837 3.837 3.947 -0.110 RESID 92 (V): CA 65.900 65.900 66.272 -0.372 RESID 92 (V): CB 29.200 29.200 32.103 -2.903 RESID 92 (V): H 8.420 8.420 8.248 0.172 RESID 93 (K): N 121.300 121.300 118.230 3.070 RESID 93 (K): HA 3.836 3.836 4.252 -0.416 RESID 93 (K): CA 59.900 59.900 58.553 1.347 RESID 93 (K): CB 31.277 31.277 32.023 -0.746 RESID 93 (K): H 9.000 9.000 7.666 1.334 RESID 94 (Q): N 116.900 116.900 117.286 -0.386 RESID 94 (Q): HA 4.094 4.094 4.323 -0.229 RESID 94 (Q): CA 57.731 57.731 57.944 -0.213 RESID 94 (Q): CB 27.700 27.700 28.392 -0.692 RESID 94 (Q): H 7.320 7.320 7.770 -0.450 RESID 95 (K): N 119.190 119.190 119.610 -0.420 RESID 95 (K): HA 4.137 4.137 4.189 -0.052 RESID 95 (K): CA 57.700 57.700 58.491 -0.791 RESID 95 (K): CB 31.800 31.800 33.091 -1.291 RESID 95 (K): H 7.590 7.590 7.670 -0.080 RESID 96 (V): N 111.000 111.000 116.653 -5.653 RESID 96 (V): HA 4.138 4.138 3.478 0.660 RESID 96 (V): CA 61.600 61.600 65.625 -4.025 RESID 96 (V): CB 31.500 31.500 31.341 0.159 RESID 96 (V): H 7.960 7.960 7.658 0.302 RESID 97 (Q): N 122.210 122.210 120.720 1.490 RESID 97 (Q): HA 4.030 4.030 4.205 -0.175 RESID 97 (Q): CA 59.226 59.226 58.941 0.285 RESID 97 (Q): CB 24.578 24.578 27.133 -2.555 RESID 97 (Q): H 7.380 7.380 8.439 -1.059 RESID 98 (P): CA 65.400 65.400 63.275 2.125 RESID 98 (P): CB 30.336 30.336 32.248 -1.913 RESID 99 (Y): N 116.900 116.900 116.981 -0.081 RESID 99 (Y): HA 4.480 4.480 4.150 0.330 RESID 99 (Y): CA 58.446 58.446 59.052 -0.606 RESID 99 (Y): CB 36.344 36.344 37.107 -0.763 RESID 99 (Y): H 7.100 7.100 7.777 -0.677 RESID 100 (L): N 123.270 123.270 123.186 0.084 RESID 100 (L): HA 3.964 3.964 4.746 -0.782 RESID 100 (L): CA 57.300 57.300 54.985 2.315 RESID 100 (L): CB 40.950 40.950 42.917 -1.967 RESID 100 (L): H 7.500 7.500 7.787 -0.287 RESID 101 (D): N 119.500 119.500 117.543 1.957 RESID 101 (D): HA 3.810 3.810 4.542 -0.732 RESID 101 (D): CA 58.200 58.200 54.129 4.071 RESID 101 (D): CB 39.100 39.100 40.844 -1.744 RESID 101 (D): H 8.450 8.450 8.035 0.415 RESID 102 (E): N 121.221 121.221 119.674 1.547 RESID 102 (E): HA 4.222 4.222 3.990 0.232 RESID 102 (E): CA 59.200 59.200 58.532 0.668 RESID 102 (E): CB 31.100 31.100 28.813 2.287 RESID 102 (E): H 8.190 8.190 8.298 -0.108 RESID 103 (F): N 124.065 124.065 119.315 4.750 RESID 103 (F): HA 4.520 4.520 4.172 0.348 RESID 103 (F): CA 57.183 57.183 60.636 -3.453 RESID 103 (F): CB 38.608 38.608 37.875 0.733 RESID 103 (F): H 8.170 8.170 7.106 1.064 RESID 104 (Q): N 123.272 123.272 119.253 4.019 RESID 104 (Q): HA 4.222 4.222 4.037 0.185 RESID 104 (Q): CA 55.460 55.460 58.701 -3.241 RESID 104 (Q): CB 29.200 29.200 28.516 0.684 RESID 104 (Q): H 8.030 8.030 8.466 -0.436 RESID 105 (K): N 119.600 119.600 120.506 -0.906 RESID 105 (K): HA 4.136 4.136 4.095 0.041 RESID 105 (K): CA 57.830 57.830 58.822 -0.992 RESID 105 (K): CB 32.220 32.220 32.145 0.075 RESID 105 (K): H 7.800 7.800 7.515 0.285 RESID 106 (K): N 117.960 117.960 120.649 -2.689 RESID 106 (K): HA 4.093 4.093 4.083 0.010 RESID 106 (K): CA 57.860 57.860 59.377 -1.516 RESID 106 (K): CB 32.080 32.080 31.929 0.151 RESID 106 (K): H 7.740 7.740 8.046 -0.306 RESID 107 (W): N 119.320 119.320 119.979 -0.659 RESID 107 (W): HA 4.310 4.310 4.272 0.038 RESID 107 (W): CA 54.900 54.900 60.101 -5.201 RESID 107 (W): CB 28.400 28.400 29.436 -1.036 RESID 107 (W): H 8.390 8.390 7.912 0.478 RESID 108 (K): N 120.390 120.390 119.870 0.520 RESID 108 (K): HA 4.350 4.350 3.700 0.650 RESID 108 (K): CA 58.170 58.170 58.813 -0.643 RESID 108 (K): CB 30.250 30.250 32.083 -1.833 RESID 108 (K): H 7.420 7.420 7.847 -0.427 RESID 109 (E): N 120.220 120.220 120.914 -0.694 RESID 109 (E): HA 3.922 3.922 3.985 -0.063 RESID 109 (E): CA 58.230 58.230 59.560 -1.330 RESID 109 (E): CB 29.230 29.230 29.836 -0.606 RESID 109 (E): H 7.800 7.800 7.572 0.228 RESID 110 (D): N 121.678 121.678 119.947 1.731 RESID 110 (D): HA 4.096 4.096 4.237 -0.141 RESID 110 (D): CA 57.514 57.514 57.353 0.161 RESID 110 (D): CB 40.005 40.005 40.639 -0.633 RESID 110 (D): H 8.220 8.220 8.515 -0.295 RESID 111 (V): N 123.537 123.537 117.168 6.369 RESID 111 (V): CA 66.380 66.380 66.537 -0.158 RESID 111 (V): CB 30.800 30.800 30.915 -0.115 RESID 111 (V): H 9.170 9.170 7.299 1.871 RESID 112 (E): N 120.200 120.200 120.683 -0.483 RESID 112 (E): HA 4.179 4.179 3.972 0.207 RESID 112 (E): CA 58.431 58.431 59.446 -1.015 RESID 112 (E): CB 27.878 27.878 29.473 -1.595 RESID 112 (E): H 7.540 7.540 7.310 0.230 RESID 113 (L): N 120.815 120.815 118.465 2.350 RESID 113 (L): HA 4.439 4.439 3.772 0.667 RESID 113 (L): CA 53.800 53.800 57.648 -3.848 RESID 113 (L): CB 41.060 41.060 40.670 0.390 RESID 113 (L): H 7.900 7.900 7.455 0.445 RESID 114 (Y): N 120.920 120.920 119.989 0.931 RESID 114 (Y): HA 4.520 4.520 4.073 0.447 RESID 114 (Y): CA 56.942 56.942 60.931 -3.989 RESID 114 (Y): CB 37.834 37.834 38.065 -0.231 RESID 114 (Y): H 8.370 8.370 8.046 0.324 RESID 115 (R): N 118.260 118.260 117.577 0.683 RESID 115 (R): HA 4.820 4.820 3.928 0.892 RESID 115 (R): CA 55.700 55.700 59.685 -3.985 RESID 115 (R): CB 30.600 30.600 29.656 0.944 RESID 115 (R): H 7.630 7.630 7.826 -0.196 RESID 116 (Q): N 116.670 116.670 117.259 -0.589 RESID 116 (Q): HA 4.480 4.480 4.115 0.365 RESID 116 (Q): CA 57.100 57.100 58.079 -0.979 RESID 116 (Q): CB 28.060 28.060 28.332 -0.272 RESID 116 (Q): H 7.980 7.980 7.350 0.630 RESID 117 (K): N 119.200 119.200 120.194 -0.994 RESID 117 (K): HA 4.211 4.211 3.933 0.278 RESID 117 (K): CA 56.700 56.700 58.498 -1.798 RESID 117 (K): CB 32.100 32.100 31.598 0.502 RESID 117 (K): H 7.780 7.780 7.521 0.259 RESID 118 (A): N 122.740 122.740 120.263 2.477 RESID 118 (A): HA 4.179 4.179 4.031 0.148 RESID 118 (A): CA 52.100 52.100 53.611 -1.510 RESID 118 (A): CB 18.100 18.100 19.130 -1.030 RESID 118 (A): H 8.100 8.100 8.124 -0.024 RESID 119 (S): N 115.840 115.840 114.840 1.000 RESID 119 (S): HA 4.210 4.210 4.889 -0.679 RESID 119 (S): CA 55.900 55.900 54.403 1.497 RESID 119 (S): CB 62.900 62.900 63.782 -0.881 RESID 119 (S): H 7.800 7.800 7.563 0.237 RESID 120 (P): CA 63.074 63.074 63.022 0.052 RESID 120 (P): CB 31.408 31.408 32.167 -0.759 RESID 121 (Q): N 120.800 120.800 127.122 -6.322 RESID 121 (Q): HA 4.350 4.350 4.052 0.298 RESID 121 (Q): CA 55.800 55.800 58.906 -3.106 RESID 121 (Q): CB 28.300 28.300 27.679 0.621 RESID 121 (Q): H 8.450 8.450 8.726 -0.276 RESID 122 (G): N 109.991 109.991 107.335 2.656 RESID 122 (G): CA 44.500 44.500 46.621 -2.121 RESID 122 (G): H 8.380 8.380 8.788 -0.408 RESID 123 (A): N 124.866 124.866 125.099 -0.233 RESID 123 (A): HA 4.280 4.280 4.513 -0.233 RESID 123 (A): CA 52.440 52.440 55.064 -2.624 RESID 123 (A): CB 18.530 18.530 18.908 -0.378 RESID 123 (A): H 8.200 8.200 8.163 0.037 RESID 124 (E): N 120.000 120.000 118.354 1.646 RESID 124 (E): HA 4.265 4.265 4.168 0.097 RESID 124 (E): CA 56.533 56.533 58.301 -1.768 RESID 124 (E): CB 29.150 29.150 29.289 -0.139 RESID 124 (E): H 8.510 8.510 7.747 0.763 RESID 125 (L): N 122.740 122.740 122.718 0.022 RESID 125 (L): HA 4.222 4.222 4.049 0.173 RESID 125 (L): CA 55.600 55.600 58.378 -2.778 RESID 125 (L): CB 41.500 41.500 41.507 -0.007 RESID 125 (L): H 8.110 8.110 8.741 -0.631 RESID 126 (Q): N 120.616 120.616 116.207 4.409 RESID 126 (Q): HA 4.140 4.140 4.048 0.092 RESID 126 (Q): CA 56.600 56.600 58.257 -1.657 RESID 126 (Q): CB 28.200 28.200 28.090 0.110 RESID 126 (Q): H 8.190 8.190 7.988 0.202 RESID 127 (E): N 121.221 121.221 121.169 0.052 RESID 127 (E): HA 4.480 4.480 4.048 0.432 RESID 127 (E): CA 57.800 57.800 59.324 -1.524 RESID 127 (E): CB 28.000 28.000 29.459 -1.459 RESID 127 (E): H 8.130 8.130 7.739 0.391 RESID 128 (S): N 117.960 117.960 116.580 1.380 RESID 128 (S): HA 4.140 4.140 4.287 -0.147 RESID 128 (S): CA 57.800 57.800 61.234 -3.434 RESID 128 (S): CB 63.860 63.860 63.330 0.530 RESID 128 (S): H 8.580 8.580 8.491 0.089 RESID 129 (A): N 132.300 132.300 122.069 10.231 RESID 129 (A): CA 53.505 53.505 52.792 0.713 RESID 129 (A): CB 18.600 18.600 18.752 -0.152 RESID 129 (A): H 7.980 7.980 7.871 0.109 RESID 130 (R): N 119.553 119.553 117.732 1.821 RESID 130 (R): HA 4.274 4.274 4.506 -0.232 RESID 130 (R): CA 55.300 55.300 55.428 -0.128 RESID 130 (R): CB 31.600 31.600 31.613 -0.013 RESID 130 (R): H 8.150 8.150 7.509 0.641 RESID 131 (Q): N 117.960 117.960 120.588 -2.628 RESID 131 (Q): HA 4.350 4.350 4.283 0.067 RESID 131 (Q): CA 56.066 56.066 56.538 -0.472 RESID 131 (Q): CB 29.000 29.000 29.179 -0.179 RESID 131 (Q): H 7.880 7.880 7.567 0.313 RESID 132 (K): N 121.357 121.357 121.920 -0.563 RESID 132 (K): HA 4.136 4.136 4.371 -0.235 RESID 132 (K): CA 56.800 56.800 56.709 0.091 RESID 132 (K): CB 31.100 31.100 32.057 -0.957 RESID 132 (K): H 7.892 7.892 8.809 -0.917 RESID 133 (L): N 120.620 120.620 119.899 0.721 RESID 133 (L): HA 4.480 4.480 4.662 -0.182 RESID 133 (L): CA 53.900 53.900 54.610 -0.710 RESID 133 (L): CB 41.230 41.230 41.814 -0.584 RESID 133 (L): H 8.320 8.320 7.718 0.602 RESID 134 (Q): N 121.147 121.147 118.900 2.247 RESID 134 (Q): HA 4.222 4.222 4.336 -0.114 RESID 134 (Q): CA 56.146 56.146 56.135 0.011 RESID 134 (Q): CB 31.813 31.813 29.827 1.986 RESID 134 (Q): H 7.870 7.870 8.061 -0.191 RESID 135 (E): N 121.678 121.678 120.407 1.271 RESID 135 (E): HA 4.136 4.136 4.246 -0.110 RESID 135 (E): CA 55.904 55.904 56.327 -0.423 RESID 135 (E): CB 28.953 28.953 30.010 -1.057 RESID 135 (E): H 7.892 7.892 8.455 -0.563 RESID 136 (L): N 121.357 121.357 120.149 1.208 RESID 136 (L): HA 4.351 4.351 4.368 -0.017 RESID 136 (L): CA 54.765 54.765 56.067 -1.302 RESID 136 (L): CB 41.823 41.823 42.085 -0.262 RESID 136 (L): H 7.962 7.962 8.198 -0.236 RESID 137 (Q): N 124.866 124.866 118.245 6.621 RESID 137 (Q): HA 4.222 4.222 4.576 -0.354 RESID 137 (Q): CA 56.300 56.300 55.005 1.295 RESID 137 (Q): CB 28.000 28.000 30.163 -2.163 RESID 137 (Q): H 7.938 7.938 7.887 0.051 RESID 138 (G): N 111.054 111.054 108.926 2.128 RESID 138 (G): CA 44.800 44.800 45.098 -0.298 RESID 138 (G): H 8.410 8.410 8.450 -0.040 RESID 139 (R): N 116.366 116.366 119.332 -2.966 RESID 139 (R): HA 4.230 4.230 4.344 -0.114 RESID 139 (R): CA 56.300 56.300 56.218 0.082 RESID 139 (R): CB 28.700 28.700 30.818 -2.118 RESID 139 (R): H 8.080 8.080 8.410 -0.330 RESID 140 (L): N 126.460 126.460 117.204 9.256 RESID 140 (L): HA 4.220 4.220 3.897 0.323 RESID 140 (L): CA 56.500 56.500 56.418 0.082 RESID 140 (L): CB 41.496 41.496 41.211 0.285 RESID 140 (L): H 7.740 7.740 8.179 -0.439 RESID 141 (S): N 119.190 119.190 115.727 3.463 RESID 141 (S): HA 4.390 4.390 4.480 -0.090 RESID 141 (S): CA 56.384 56.384 58.468 -2.084 RESID 141 (S): CB 62.996 62.996 62.820 0.176 RESID 141 (S): H 8.430 8.430 8.088 0.342 RESID 142 (P): CA 64.840 64.840 64.715 0.125 RESID 142 (P): CB 31.345 31.345 31.563 -0.218 RESID 143 (V): N 116.900 116.900 116.091 0.809 RESID 143 (V): HA 4.100 4.100 4.193 -0.093 RESID 143 (V): CA 63.800 63.800 62.929 0.871 RESID 143 (V): CB 31.400 31.400 30.194 1.206 RESID 143 (V): H 7.780 7.780 7.597 0.183 RESID 144 (A): N 125.700 125.700 121.989 3.711 RESID 144 (A): HA 4.390 4.390 4.030 0.360 RESID 144 (A): CA 54.200 54.200 55.181 -0.981 RESID 144 (A): CB 18.361 18.361 18.108 0.253 RESID 144 (A): H 7.970 7.970 7.714 0.256 RESID 145 (E): N 120.000 120.000 118.655 1.345 RESID 145 (E): HA 3.920 3.920 3.912 0.008 RESID 145 (E): CA 59.400 59.400 59.650 -0.250 RESID 145 (E): CB 28.400 28.400 28.892 -0.492 RESID 145 (E): H 8.600 8.600 7.781 0.819 RESID 146 (E): N 119.022 119.022 118.863 0.159 RESID 146 (E): HA 4.050 4.050 4.121 -0.071 RESID 146 (E): CA 58.422 58.422 58.784 -0.362 RESID 146 (E): CB 28.172 28.172 28.517 -0.345 RESID 146 (E): H 8.070 8.070 8.143 -0.073 RESID 147 (F): N 117.023 117.023 122.333 -5.310 RESID 147 (F): HA 4.523 4.523 4.217 0.306 RESID 147 (F): CA 58.592 58.592 61.012 -2.420 RESID 147 (F): CB 40.344 40.344 39.110 1.234 RESID 147 (F): H 8.161 8.161 8.428 -0.267 RESID 148 (R): N 120.085 120.085 118.458 1.627 RESID 148 (R): HA 4.136 4.136 4.100 0.036 RESID 148 (R): CA 57.700 57.700 59.541 -1.841 RESID 148 (R): CB 30.400 30.400 30.015 0.385 RESID 148 (R): H 8.325 8.325 8.489 -0.164 RESID 149 (D): N 118.530 118.530 119.676 -1.146 RESID 149 (D): HA 4.310 4.310 4.423 -0.113 RESID 149 (D): CA 54.600 54.600 57.799 -3.199 RESID 149 (D): CB 41.000 41.000 40.991 0.009 RESID 149 (D): H 8.270 8.270 8.050 0.220 RESID 150 (R): N 126.460 126.460 119.929 6.531 RESID 150 (R): HA 4.180 4.180 4.200 -0.020 RESID 150 (R): CA 56.850 56.850 58.265 -1.415 RESID 150 (R): CB 30.451 30.451 29.583 0.868 RESID 150 (R): H 7.860 7.860 8.170 -0.310 RESID 152 (R): CA 55.764 55.764 59.454 -3.690 RESID 152 (R): CB 30.014 30.014 30.181 -0.167 RESID 153 (T): N 115.832 115.832 110.484 5.348 RESID 153 (T): HA 4.350 4.350 4.046 0.304 RESID 153 (T): CA 61.200 61.200 65.827 -4.627 RESID 153 (T): CB 69.400 69.400 68.838 0.562 RESID 153 (T): H 8.170 8.170 8.610 -0.440 RESID 154 (H): N 129.120 129.120 123.255 5.865 RESID 154 (H): HA 4.650 4.650 4.165 0.485 RESID 154 (H): CA 56.800 56.800 59.840 -3.040 RESID 154 (H): CB 30.400 30.400 29.760 0.640 RESID 154 (H): H 7.950 7.950 7.665 0.285 RESID 155 (V): N 120.620 120.620 117.737 2.883 RESID 155 (V): HA 4.012 4.012 3.517 0.495 RESID 155 (V): CA 62.300 62.300 65.935 -3.635 RESID 155 (V): CB 31.600 31.600 30.579 1.020 RESID 155 (V): H 7.910 7.910 7.565 0.345 RESID 156 (D): N 121.147 121.147 120.903 0.244 RESID 156 (D): HA 4.440 4.440 4.334 0.106 RESID 156 (D): CA 57.384 57.384 57.393 -0.009 RESID 156 (D): CB 40.140 40.140 40.740 -0.600 RESID 156 (D): H 8.100 8.100 8.100 -0.000 RESID 157 (S): N 116.366 116.366 116.281 0.085 RESID 157 (S): HA 4.220 4.220 4.145 0.075 RESID 157 (S): CA 61.500 61.500 61.706 -0.206 RESID 157 (S): CB 62.500 62.500 62.942 -0.442 RESID 157 (S): H 8.700 8.700 7.955 0.745 RESID 158 (L): N 123.272 123.272 123.266 0.006 RESID 158 (L): HA 4.520 4.520 3.970 0.550 RESID 158 (L): CA 57.140 57.140 58.530 -1.390 RESID 158 (L): CB 40.900 40.900 41.859 -0.959 RESID 158 (L): H 7.790 7.790 7.924 -0.134 RESID 159 (R): N 119.553 119.553 116.535 3.018 RESID 159 (R): HA 4.530 4.530 4.096 0.434 RESID 159 (R): CA 56.800 56.800 59.053 -2.253 RESID 159 (R): CB 29.000 29.000 30.238 -1.238 RESID 159 (R): H 8.650 8.650 8.194 0.456 RESID 160 (T): N 115.304 115.304 116.178 -0.874 RESID 160 (T): HA 3.880 3.880 4.157 -0.277 RESID 160 (T): CA 65.300 65.300 65.696 -0.396 RESID 160 (T): CB 68.900 68.900 68.546 0.354 RESID 160 (T): H 8.100 8.100 8.003 0.097 RESID 161 (Q): N 122.440 122.440 118.437 4.003 RESID 161 (Q): HA 4.220 4.220 4.385 -0.165 RESID 161 (Q): CA 56.900 56.900 58.278 -1.378 RESID 161 (Q): CB 26.160 26.160 29.140 -2.980 RESID 161 (Q): H 8.070 8.070 8.020 0.050 RESID 162 (L): N 115.398 115.398 120.847 -5.449 RESID 162 (L): HA 4.220 4.220 4.451 -0.231 RESID 162 (L): CA 56.500 56.500 55.974 0.526 RESID 162 (L): CB 41.000 41.000 40.873 0.127 RESID 162 (L): H 7.980 7.980 7.852 0.128 RESID 163 (A): N 122.210 122.210 123.043 -0.833 RESID 163 (A): HA 4.260 4.260 4.099 0.161 RESID 163 (A): CA 56.560 56.560 57.120 -0.560 RESID 163 (A): CB 15.000 15.000 16.231 -1.231 RESID 163 (A): H 7.460 7.460 8.151 -0.691 RESID 164 (P): CA 62.800 62.800 65.817 -3.017 RESID 164 (P): CB 31.500 31.500 31.215 0.285 RESID 165 (H): N 120.080 120.080 117.256 2.824 RESID 165 (H): HA 4.390 4.390 4.225 0.165 RESID 165 (H): CA 56.000 56.000 60.227 -4.227 RESID 165 (H): CB 28.400 28.400 29.636 -1.236 RESID 165 (H): H 8.060 8.060 7.803 0.257 RESID 166 (S): N 116.366 116.366 114.435 1.931 RESID 166 (S): HA 4.300 4.300 4.034 0.266 RESID 166 (S): CA 61.200 61.200 61.614 -0.414 RESID 166 (S): CB 63.000 63.000 62.945 0.055 RESID 166 (S): H 8.040 8.040 8.373 -0.333 RESID 167 (E): N 121.678 121.678 120.928 0.750 RESID 167 (E): HA 3.922 3.922 4.068 -0.146 RESID 167 (E): CA 62.800 62.800 59.163 3.637 RESID 167 (E): CB 31.100 31.100 29.521 1.579 RESID 167 (E): H 7.760 7.760 7.666 0.094 RESID 168 (Q): N 121.147 121.147 119.589 1.558 RESID 168 (Q): HA 4.320 4.320 4.133 0.187 RESID 168 (Q): CA 55.300 55.300 59.169 -3.869 RESID 168 (Q): CB 28.200 28.200 29.095 -0.895 RESID 168 (Q): H 8.450 8.450 8.425 0.025 RESID 170 (R): CA 58.370 58.370 59.484 -1.114 RESID 170 (R): CB 28.900 28.900 30.109 -1.209 RESID 171 (E): N 117.960 117.960 119.750 -1.790 RESID 171 (E): HA 4.140 4.140 4.212 -0.072 RESID 171 (E): CA 57.300 57.300 58.991 -1.691 RESID 171 (E): CB 29.200 29.200 29.746 -0.546 RESID 171 (E): H 7.730 7.730 7.876 -0.146 RESID 172 (S): N 116.366 116.366 117.301 -0.935 RESID 172 (S): HA 4.270 4.270 4.168 0.102 RESID 172 (S): CA 58.000 58.000 62.171 -4.171 RESID 172 (S): CB 63.000 63.000 63.061 -0.061 RESID 172 (S): H 8.320 8.320 8.807 -0.487 RESID 173 (L): N 124.866 124.866 121.085 3.781 RESID 173 (L): HA 4.352 4.352 4.060 0.292 RESID 173 (L): CA 54.540 54.540 57.702 -3.162 RESID 173 (L): CB 41.400 41.400 41.491 -0.091 RESID 173 (L): H 8.260 8.260 7.757 0.503 RESID 174 (A): N 126.460 126.460 121.567 4.893 RESID 174 (A): HA 4.270 4.270 3.760 0.510 RESID 174 (A): CA 55.400 55.400 54.864 0.537 RESID 174 (A): CB 17.200 17.200 17.946 -0.746 RESID 174 (A): H 8.210 8.210 7.455 0.755 RESID 175 (Q): N 117.430 117.430 118.120 -0.690 RESID 175 (Q): HA 4.060 4.060 4.011 0.049 RESID 175 (Q): CA 58.600 58.600 58.175 0.425 RESID 175 (Q): CB 27.400 27.400 28.652 -1.252 RESID 175 (Q): H 8.450 8.450 7.772 0.678 RESID 176 (R): N 119.550 119.550 121.247 -1.697 RESID 176 (R): HA 4.180 4.180 3.905 0.275 RESID 176 (R): CA 56.900 56.900 59.766 -2.866 RESID 176 (R): CB 29.300 29.300 30.232 -0.932 RESID 176 (R): H 8.070 8.070 8.304 -0.234 RESID 177 (L): N 115.840 115.840 116.387 -0.547 RESID 177 (L): HA 4.180 4.180 3.890 0.290 RESID 177 (L): CA 56.900 56.900 57.913 -1.013 RESID 177 (L): CB 40.100 40.100 40.927 -0.827 RESID 177 (L): H 8.330 8.330 7.606 0.724 RESID 178 (A): N 121.220 121.220 120.664 0.556 RESID 178 (A): HA 3.880 3.880 3.945 -0.065 RESID 178 (A): CA 54.600 54.600 54.708 -0.108 RESID 178 (A): CB 16.900 16.900 18.014 -1.114 RESID 178 (A): H 8.570 8.570 7.641 0.929 RESID 179 (E): N 118.490 118.490 120.182 -1.692 RESID 179 (E): HA 4.180 4.180 4.025 0.155 RESID 179 (E): CA 56.600 56.600 59.162 -2.562 RESID 179 (E): CB 29.000 29.000 29.536 -0.536 RESID 179 (E): H 7.680 7.680 7.793 -0.113 RESID 180 (L): N 117.730 117.730 118.183 -0.453 RESID 180 (L): HA 4.265 4.265 3.883 0.382 RESID 180 (L): CA 55.020 55.020 57.267 -2.247 RESID 180 (L): CB 41.100 41.100 41.302 -0.202 RESID 180 (L): H 7.680 7.680 7.391 0.289 RESID 181 (K): N 117.400 117.400 119.331 -1.931 RESID 181 (K): HA 4.480 4.480 4.045 0.435 RESID 181 (K): CA 61.900 61.900 58.648 3.252 RESID 181 (K): CB 31.800 31.800 32.769 -0.969 RESID 181 (K): H 7.510 7.510 7.833 -0.323 RESID 182 (S): N 114.010 114.010 112.848 1.162 RESID 182 (S): HA 4.350 4.350 4.331 0.019 RESID 182 (S): CA 58.000 58.000 59.755 -1.755 RESID 182 (S): CB 63.300 63.300 64.215 -0.915 RESID 182 (S): H 7.920 7.920 7.884 0.036 RESID 183 (N): N 123.040 123.040 119.459 3.581 RESID 183 (N): HA 4.310 4.310 4.612 -0.302 RESID 183 (N): CA 55.115 55.115 52.983 2.132 RESID 183 (N): CB 37.838 37.838 38.221 -0.383 RESID 183 (N): H 8.250 8.250 7.878 0.372 RESID 184 (P): CA 63.180 63.180 64.473 -1.293 RESID 184 (P): CB 31.400 31.400 32.396 -0.996 RESID 185 (T): N 114.240 114.240 110.703 3.537 RESID 185 (T): HA 4.270 4.270 4.479 -0.209 RESID 185 (T): CA 61.200 61.200 61.563 -0.363 RESID 185 (T): CB 69.100 69.100 70.468 -1.368 RESID 185 (T): H 8.150 8.150 7.762 0.388 RESID 186 (L): N 123.270 123.270 118.669 4.601 RESID 186 (L): HA 4.350 4.350 4.772 -0.422 RESID 186 (L): CA 55.000 55.000 55.669 -0.669 RESID 186 (L): CB 41.000 41.000 44.074 -3.074 RESID 186 (L): H 8.430 8.430 8.088 0.342 RESID 187 (N): N 119.020 119.020 120.624 -1.604 RESID 187 (N): HA 4.530 4.530 4.855 -0.325 RESID 187 (N): CA 53.400 53.400 52.990 0.410 RESID 187 (N): CB 37.900 37.900 39.221 -1.321 RESID 187 (N): H 8.370 8.370 8.492 -0.122 RESID 188 (E): N 123.270 123.270 123.270 0.000 RESID 188 (E): HA 4.000 4.000 4.154 -0.154 RESID 188 (E): CA 61.700 61.700 56.563 5.137 RESID 188 (E): CB 32.100 32.100 28.323 3.777 RESID 188 (E): H 7.870 7.870 8.520 -0.650 RESID 189 (Y): N 122.210 122.210 127.941 -5.731 RESID 189 (Y): HA 4.440 4.440 4.183 0.257 RESID 189 (Y): CA 57.120 57.120 56.403 0.717 RESID 189 (Y): CB 40.000 40.000 36.657 3.343 RESID 189 (Y): H 8.590 8.590 8.241 0.349 RESID 190 (H): N 124.866 124.866 116.858 8.008 RESID 190 (H): HA 4.780 4.780 4.239 0.541 RESID 190 (H): CA 56.000 56.000 56.375 -0.375 RESID 190 (H): CB 29.400 29.400 27.348 2.052 RESID 190 (H): H 8.420 8.420 8.106 0.314 RESID 191 (S): N 117.429 117.429 112.485 4.944 RESID 191 (S): HA 4.140 4.140 4.311 -0.171 RESID 191 (S): CA 58.140 58.140 59.540 -1.400 RESID 191 (S): CB 63.140 63.140 63.010 0.130 RESID 191 (S): H 8.270 8.270 8.259 0.011 RESID 192 (S): N 124.335 124.335 123.518 0.817 RESID 192 (S): HA 4.730 4.730 4.748 -0.018 RESID 192 (S): CA 59.020 59.020 59.115 -0.095 RESID 192 (S): CB 63.000 63.000 65.016 -2.017 RESID 192 (S): H 8.010 8.010 8.610 -0.600 RESID 193 (A): N 125.930 125.930 122.896 3.034 RESID 193 (A): HA 4.310 4.310 3.753 0.557 RESID 193 (A): CA 52.300 52.300 52.384 -0.084 RESID 193 (A): CB 18.000 18.000 19.578 -1.578 RESID 193 (A): H 8.100 8.100 8.263 -0.163 RESID 194 (K): N 126.460 126.460 121.549 4.911 RESID 194 (K): HA 4.220 4.220 4.295 -0.075 RESID 194 (K): CA 56.600 56.600 56.351 0.249 RESID 194 (K): CB 33.000 33.000 34.365 -1.365 RESID 194 (K): H 7.860 7.860 7.721 0.139 RESID 195 (S): N 117.429 117.429 117.487 -0.058 RESID 195 (S): HA 4.430 4.430 4.161 0.269 RESID 195 (S): CA 58.499 58.499 59.320 -0.821 RESID 195 (S): CB 63.129 63.129 62.061 1.068 RESID 195 (S): H 8.240 8.240 8.762 -0.522 RESID 196 (H): N 122.440 122.440 119.996 2.444 RESID 196 (H): HA 4.222 4.222 4.216 0.006 RESID 196 (H): CA 55.743 55.743 58.551 -2.808 RESID 196 (H): CB 28.566 28.566 29.798 -1.232 RESID 196 (H): H 8.044 8.044 8.503 -0.459 RESID 197 (L): N 117.429 117.429 120.444 -3.015 RESID 197 (L): HA 4.179 4.179 4.177 0.002 RESID 197 (L): CA 54.540 54.540 57.974 -3.434 RESID 197 (L): CB 40.040 40.040 41.917 -1.877 RESID 197 (L): H 8.044 8.044 8.229 -0.185 RESID 198 (K): N 117.430 117.430 119.899 -2.469 RESID 198 (K): HA 4.140 4.140 3.993 0.147 RESID 198 (K): CA 57.600 57.600 59.372 -1.772 RESID 198 (K): CB 32.000 32.000 32.039 -0.039 RESID 198 (K): H 7.510 7.510 7.965 -0.455 RESID 199 (S): N 114.315 114.315 116.077 -1.762 RESID 199 (S): HA 4.310 4.310 3.993 0.317 RESID 199 (S): CA 62.000 62.000 61.371 0.629 RESID 199 (S): CB 63.600 63.600 62.499 1.101 RESID 199 (S): H 7.930 7.930 8.310 -0.380 RESID 200 (L): N 124.335 124.335 121.764 2.571 RESID 200 (L): HA 4.260 4.260 4.249 0.011 RESID 200 (L): CA 55.200 55.200 57.721 -2.521 RESID 200 (L): CB 41.200 41.200 41.539 -0.339 RESID 200 (L): H 8.170 8.170 7.413 0.757 RESID 201 (G): N 109.990 109.990 106.180 3.810 RESID 201 (G): CA 44.700 44.700 46.860 -2.160 RESID 201 (G): H 8.290 8.290 7.608 0.682 RESID 202 (E): N 126.460 126.460 119.480 6.980 RESID 202 (E): HA 4.220 4.220 4.210 0.010 RESID 202 (E): CA 56.600 56.600 58.203 -1.603 RESID 202 (E): CB 32.800 32.800 29.866 2.934 RESID 202 (E): H 7.750 7.750 7.669 0.081 RESID 203 (K): CA 55.775 55.775 55.055 0.720 RESID 203 (K): CB 32.283 32.283 33.159 -0.876 RESID 204 (A): N 125.390 125.390 122.359 3.031 RESID 204 (A): HA 4.310 4.310 4.538 -0.228 RESID 204 (A): CA 52.000 52.000 50.941 1.058 RESID 204 (A): CB 18.400 18.400 20.910 -2.510 RESID 204 (A): H 8.180 8.180 7.139 1.041 RESID 205 (R): N 121.150 121.150 118.914 2.236 RESID 205 (R): HA 4.270 4.270 4.357 -0.087 RESID 205 (R): CA 56.384 56.384 55.041 1.343 RESID 205 (R): CB 29.193 29.193 30.073 -0.880 RESID 205 (R): H 8.350 8.350 8.482 -0.132 RESID 206 (P): CA 62.600 62.600 63.797 -1.197 RESID 206 (P): CB 31.400 31.400 30.133 1.267 RESID 207 (A): N 125.400 125.400 124.438 0.962 RESID 207 (A): HA 4.308 4.308 4.317 -0.009 RESID 207 (A): CA 51.700 51.700 53.042 -1.342 RESID 207 (A): CB 18.200 18.200 19.851 -1.651 RESID 207 (A): H 8.400 8.400 8.441 -0.041 RESID 208 (L): N 121.680 121.680 122.013 -0.333 RESID 208 (L): HA 4.480 4.480 4.162 0.318 RESID 208 (L): CA 55.100 55.100 57.081 -1.981 RESID 208 (L): CB 41.200 41.200 42.333 -1.133 RESID 208 (L): H 8.180 8.180 7.851 0.329 RESID 209 (E): N 121.147 121.147 118.987 2.160 RESID 209 (E): HA 4.180 4.180 3.933 0.247 RESID 209 (E): CA 56.477 56.477 60.035 -3.558 RESID 209 (E): CB 29.250 29.250 29.386 -0.136 RESID 209 (E): H 8.380 8.380 8.496 -0.116 RESID 210 (D): N 121.147 121.147 119.491 1.656 RESID 210 (D): HA 4.260 4.260 4.524 -0.264 RESID 210 (D): CA 55.000 55.000 56.765 -1.765 RESID 210 (D): CB 37.200 37.200 40.800 -3.600 RESID 210 (D): H 8.280 8.280 7.693 0.587 RESID 211 (L): N 122.210 122.210 119.450 2.760 RESID 211 (L): HA 4.220 4.220 4.171 0.049 RESID 211 (L): CA 57.400 57.400 56.815 0.585 RESID 211 (L): CB 39.430 39.430 41.704 -2.274 RESID 211 (L): H 8.640 8.640 7.584 1.056 RESID 212 (R): N 119.550 119.550 117.841 1.709 RESID 212 (R): HA 4.220 4.220 3.940 0.280 RESID 212 (R): CA 57.400 57.400 58.586 -1.186 RESID 212 (R): CB 29.600 29.600 30.458 -0.858 RESID 212 (R): H 7.910 7.910 7.922 -0.012 RESID 213 (H): CA 56.200 56.200 58.338 -2.138 RESID 213 (H): CB 31.900 31.900 30.627 1.273 RESID 214 (S): N 116.366 116.366 116.349 0.017 RESID 214 (S): HA 4.265 4.265 4.491 -0.226 RESID 214 (S): CA 61.100 61.100 58.727 2.373 RESID 214 (S): CB 63.100 63.100 62.865 0.235 RESID 214 (S): H 8.140 8.140 7.755 0.385 RESID 215 (L): N 130.565 130.565 126.987 3.578 RESID 215 (L): HA 4.730 4.730 4.709 0.021 RESID 215 (L): CA 54.900 54.900 54.038 0.862 RESID 215 (L): CB 42.000 42.000 45.339 -3.338 RESID 215 (L): H 7.890 7.890 7.963 -0.073 N HA C CA CB H RESID 3 (P): ----- ----- ----- 0.312 -1.444 ----- RESID 4 (Q): 1.714 0.147 ----- -2.884 -0.040 -0.017 RESID 5 (S): 6.959 0.328 ----- 0.058 0.129 0.241 RESID 6 (Q): 3.150 ----- ----- -2.328 0.259 -0.137 RESID 7 (W): 0.675 -0.051 ----- -0.019 -0.706 -0.291 RESID 8 (D): 1.324 0.272 ----- -0.624 -1.633 1.533 RESID 9 (K): 0.038 0.012 ----- -0.953 -1.091 0.574 RESID 10 (V): 3.609 -0.379 ----- -0.977 -0.021 -0.719 RESID 11 (K): 3.507 -0.029 ----- 0.196 -0.891 0.982 RESID 12 (D): -0.581 -0.180 ----- -0.031 -1.181 0.196 RESID 13 (F): -2.002 0.460 ----- -1.704 0.820 -0.086 RESID 14 (A): -0.442 0.217 ----- -0.078 -0.693 1.543 RESID 15 (N): 4.191 0.174 ----- 1.129 0.042 1.451 RESID 16 (V): -4.686 0.037 ----- -3.264 0.072 0.414 RESID 17 (Y): -5.739 0.405 ----- -1.818 1.815 -0.157 RESID 18 (V): -6.202 0.836 ----- -2.859 -0.236 0.780 RESID 19 (D): 3.276 0.205 ----- -1.024 -2.301 0.811 RESID 20 (A): -4.340 -0.040 ----- -1.262 -0.226 -0.925 RESID 21 (V): 0.211 0.353 ----- 0.678 -0.784 -0.206 RESID 22 (K): 0.965 0.227 ----- 0.175 -0.894 0.094 RESID 23 (D): 2.172 0.066 ----- -0.642 -1.854 0.950 RESID 24 (S): 3.378 0.305 ----- 0.896 0.346 -0.152 RESID 25 (G): -2.513 ----- ----- -2.301 ----- -0.109 RESID 26 (R): 2.792 0.136 ----- -4.410 -1.677 0.472 RESID 27 (D): 2.518 -0.332 ----- 1.470 -1.126 0.191 RESID 28 (Y): -0.363 0.102 ----- -2.953 -0.387 -0.207 RESID 29 (V): 4.624 0.618 ----- 1.561 -0.419 0.268 RESID 30 (S): 1.380 -0.094 ----- -0.841 -0.796 1.393 RESID 31 (Q): -0.266 0.112 ----- -0.436 -0.750 0.286 RESID 32 (F): -2.650 -0.147 ----- -0.777 -1.860 -0.488 RESID 33 (E): 3.817 1.180 ----- 0.386 0.186 0.348 RESID 34 (S): -3.787 0.039 ----- -2.600 0.309 0.147 RESID 35 (S): 1.557 0.213 ----- -3.904 1.415 -0.587 RESID 36 (S): -2.574 0.251 ----- -3.309 0.526 0.505 RESID 37 (L): 0.136 0.144 ----- -0.643 -0.617 0.869 RESID 38 (G): 3.708 ----- ----- -0.272 ----- -0.789 RESID 39 (Q): -1.461 0.126 ----- -1.235 0.451 0.513 RESID 40 (Q): -0.411 0.008 ----- -1.027 0.402 -0.011 RESID 41 (L): -4.960 0.258 ----- -2.688 -0.237 0.156 RESID 42 (N): -1.689 0.074 ----- -2.727 -1.610 0.124 RESID 43 (L): -2.109 0.141 ----- -2.315 -0.113 1.654 RESID 44 (N): 2.445 0.067 ----- -3.650 -2.288 0.949 RESID 45 (L): 1.785 -0.261 ----- -2.434 -0.332 1.238 RESID 46 (L): -2.069 0.174 ----- -2.913 -2.356 1.256 RESID 47 (E): 4.996 -0.072 ----- -0.783 -0.836 -0.330 RESID 48 (N): -1.683 -0.184 ----- -2.266 0.075 -0.093 RESID 49 (W): 0.042 -0.091 ----- -3.678 -1.769 0.335 RESID 50 (D): 10.430 0.096 ----- -0.771 -1.248 0.340 RESID 51 (T): -1.843 0.143 ----- -2.728 -0.442 -0.248 RESID 52 (L): 4.004 0.200 ----- -1.021 0.212 -0.120 RESID 53 (G): -0.354 ----- ----- -0.240 ----- 0.506 RESID 54 (S): -4.304 -0.029 ----- -1.633 -0.665 -0.309 RESID 55 (T): -2.209 -0.609 ----- 0.922 -0.915 -0.003 RESID 56 (V): 5.825 -0.710 ----- 6.078 -1.421 0.084 RESID 57 (S): 1.681 -0.049 ----- 0.174 -0.636 -0.714 RESID 58 (Q): 14.149 -0.157 ----- -0.666 -0.015 -0.114 RESID 59 (L): 2.554 0.384 ----- -3.207 0.293 -0.114 RESID 60 (Q): 1.664 0.197 ----- -3.233 -0.334 -0.295 RESID 61 (E): 1.941 0.237 ----- -2.401 -0.880 0.101 RESID 62 (R): 1.079 -0.066 ----- 0.714 -0.708 -0.588 RESID 63 (L): -1.926 0.019 ----- -1.180 -0.201 0.533 RESID 64 (G): -3.439 ----- ----- -3.922 ----- -1.120 RESID 65 (P): ----- ----- ----- -2.022 -0.117 ----- RESID 66 (L): 3.871 0.265 ----- -5.758 2.039 0.580 RESID 67 (T): -1.033 0.362 ----- -6.931 2.692 -0.314 RESID 68 (R): -0.211 0.254 ----- -0.585 -1.111 1.360 RESID 69 (D): -3.778 -0.124 ----- -2.341 -1.205 0.234 RESID 70 (F): 0.695 0.153 ----- 1.402 0.419 0.243 RESID 71 (W): -2.399 0.784 ----- -3.698 -0.665 -0.182 RESID 72 (D): 3.876 0.927 ----- -1.616 -0.481 0.570 RESID 73 (N): -1.170 -0.145 ----- -1.996 1.113 0.064 RESID 74 (L): 3.653 -0.042 ----- -2.976 -0.812 -0.124 RESID 75 (E): 0.756 0.218 ----- -0.916 -0.332 0.321 RESID 76 (K): -0.741 0.025 ----- -0.590 0.012 0.333 RESID 77 (E): -3.195 0.364 ----- -5.346 -1.054 0.512 RESID 78 (T): 7.845 0.550 ----- 1.645 0.806 -0.747 RESID 79 (D): -1.759 0.146 ----- 0.224 -1.514 1.138 RESID 80 (W): 1.931 -0.055 ----- -1.174 -3.338 -0.160 RESID 81 (V): 1.464 0.462 ----- -5.120 -1.772 -0.764 RESID 82 (R): -0.724 0.537 ----- -1.095 -0.326 -1.413 RESID 83 (Q): -0.311 0.249 ----- -2.852 0.343 0.315 RESID 84 (E): 0.310 0.152 ----- -0.634 -0.457 -0.459 RESID 85 (M): -2.942 0.315 ----- -4.233 0.861 0.799 RESID 86 (N): 2.496 0.073 ----- 0.035 -1.040 0.871 RESID 87 (K): -0.532 0.181 ----- -0.330 -1.201 -0.304 RESID 88 (D): 2.067 0.093 ----- -0.437 -1.191 -0.595 RESID 89 (L): 2.987 0.528 ----- -1.529 -1.173 1.448 RESID 90 (E): 1.854 -0.099 ----- 0.598 -1.069 0.385 RESID 91 (E): -0.971 -0.013 ----- -0.696 -1.327 -0.696 RESID 92 (V): 6.594 -0.110 ----- -0.372 -2.903 0.172 RESID 93 (K): 3.070 -0.416 ----- 1.347 -0.746 1.334 RESID 94 (Q): -0.386 -0.229 ----- -0.213 -0.692 -0.450 RESID 95 (K): -0.420 -0.052 ----- -0.791 -1.291 -0.080 RESID 96 (V): -5.653 0.660 ----- -4.025 0.159 0.302 RESID 97 (Q): 1.490 -0.175 ----- 0.285 -2.555 -1.059 RESID 98 (P): ----- ----- ----- 2.125 -1.913 ----- RESID 99 (Y): -0.081 0.330 ----- -0.606 -0.763 -0.677 RESID 100 (L): 0.084 -0.782 ----- 2.315 -1.967 -0.287 RESID 101 (D): 1.957 -0.732 ----- 4.071 -1.744 0.415 RESID 102 (E): 1.547 0.232 ----- 0.668 2.287 -0.108 RESID 103 (F): 4.750 0.348 ----- -3.453 0.733 1.064 RESID 104 (Q): 4.019 0.185 ----- -3.241 0.684 -0.436 RESID 105 (K): -0.906 0.041 ----- -0.992 0.075 0.285 RESID 106 (K): -2.689 0.010 ----- -1.516 0.151 -0.306 RESID 107 (W): -0.659 0.038 ----- -5.201 -1.036 0.478 RESID 108 (K): 0.520 0.650 ----- -0.643 -1.833 -0.427 RESID 109 (E): -0.694 -0.063 ----- -1.330 -0.606 0.228 RESID 110 (D): 1.731 -0.141 ----- 0.161 -0.633 -0.295 RESID 111 (V): 6.369 ----- ----- -0.158 -0.115 1.871 RESID 112 (E): -0.483 0.207 ----- -1.015 -1.595 0.230 RESID 113 (L): 2.350 0.667 ----- -3.848 0.390 0.445 RESID 114 (Y): 0.931 0.447 ----- -3.989 -0.231 0.324 RESID 115 (R): 0.683 0.892 ----- -3.985 0.944 -0.196 RESID 116 (Q): -0.589 0.365 ----- -0.979 -0.272 0.630 RESID 117 (K): -0.994 0.278 ----- -1.798 0.502 0.259 RESID 118 (A): 2.477 0.148 ----- -1.510 -1.030 -0.024 RESID 119 (S): 1.000 -0.679 ----- 1.497 -0.881 0.237 RESID 120 (P): ----- ----- ----- 0.052 -0.759 ----- RESID 121 (Q): -6.322 0.298 ----- -3.106 0.621 -0.276 RESID 122 (G): 2.656 ----- ----- -2.121 ----- -0.408 RESID 123 (A): -0.233 -0.233 ----- -2.624 -0.378 0.037 RESID 124 (E): 1.646 0.097 ----- -1.768 -0.139 0.763 RESID 125 (L): 0.022 0.173 ----- -2.778 -0.007 -0.631 RESID 126 (Q): 4.409 0.092 ----- -1.657 0.110 0.202 RESID 127 (E): 0.052 0.432 ----- -1.524 -1.459 0.391 RESID 128 (S): 1.380 -0.147 ----- -3.434 0.530 0.089 RESID 129 (A): 10.231 ----- ----- 0.713 -0.152 0.109 RESID 130 (R): 1.821 -0.232 ----- -0.128 -0.013 0.641 RESID 131 (Q): -2.628 0.067 ----- -0.472 -0.179 0.313 RESID 132 (K): -0.563 -0.235 ----- 0.091 -0.957 -0.917 RESID 133 (L): 0.721 -0.182 ----- -0.710 -0.584 0.602 RESID 134 (Q): 2.247 -0.114 ----- 0.011 1.986 -0.191 RESID 135 (E): 1.271 -0.110 ----- -0.423 -1.057 -0.563 RESID 136 (L): 1.208 -0.017 ----- -1.302 -0.262 -0.236 RESID 137 (Q): 6.621 -0.354 ----- 1.295 -2.163 0.051 RESID 138 (G): 2.128 ----- ----- -0.298 ----- -0.040 RESID 139 (R): -2.966 -0.114 ----- 0.082 -2.118 -0.330 RESID 140 (L): 9.256 0.323 ----- 0.082 0.285 -0.439 RESID 141 (S): 3.463 -0.090 ----- -2.084 0.176 0.342 RESID 142 (P): ----- ----- ----- 0.125 -0.218 ----- RESID 143 (V): 0.809 -0.093 ----- 0.871 1.206 0.183 RESID 144 (A): 3.711 0.360 ----- -0.981 0.253 0.256 RESID 145 (E): 1.345 0.008 ----- -0.250 -0.492 0.819 RESID 146 (E): 0.159 -0.071 ----- -0.362 -0.345 -0.073 RESID 147 (F): -5.310 0.306 ----- -2.420 1.234 -0.267 RESID 148 (R): 1.627 0.036 ----- -1.841 0.385 -0.164 RESID 149 (D): -1.146 -0.113 ----- -3.199 0.009 0.220 RESID 150 (R): 6.531 -0.020 ----- -1.415 0.868 -0.310 RESID 152 (R): ----- ----- ----- -3.690 -0.167 ----- RESID 153 (T): 5.348 0.304 ----- -4.627 0.562 -0.440 RESID 154 (H): 5.865 0.485 ----- -3.040 0.640 0.285 RESID 155 (V): 2.883 0.495 ----- -3.635 1.020 0.345 RESID 156 (D): 0.244 0.106 ----- -0.009 -0.600 -0.000 RESID 157 (S): 0.085 0.075 ----- -0.206 -0.442 0.745 RESID 158 (L): 0.006 0.550 ----- -1.390 -0.959 -0.134 RESID 159 (R): 3.018 0.434 ----- -2.253 -1.238 0.456 RESID 160 (T): -0.874 -0.277 ----- -0.396 0.354 0.097 RESID 161 (Q): 4.003 -0.165 ----- -1.378 -2.980 0.050 RESID 162 (L): -5.449 -0.231 ----- 0.526 0.127 0.128 RESID 163 (A): -0.833 0.161 ----- -0.560 -1.231 -0.691 RESID 164 (P): ----- ----- ----- -3.017 0.285 ----- RESID 165 (H): 2.824 0.165 ----- -4.227 -1.236 0.257 RESID 166 (S): 1.931 0.266 ----- -0.414 0.055 -0.333 RESID 167 (E): 0.750 -0.146 ----- 3.637 1.579 0.094 RESID 168 (Q): 1.558 0.187 ----- -3.869 -0.895 0.025 RESID 170 (R): ----- ----- ----- -1.114 -1.209 ----- RESID 171 (E): -1.790 -0.072 ----- -1.691 -0.546 -0.146 RESID 172 (S): -0.935 0.102 ----- -4.171 -0.061 -0.487 RESID 173 (L): 3.781 0.292 ----- -3.162 -0.091 0.503 RESID 174 (A): 4.893 0.510 ----- 0.537 -0.746 0.755 RESID 175 (Q): -0.690 0.049 ----- 0.425 -1.252 0.678 RESID 176 (R): -1.697 0.275 ----- -2.866 -0.932 -0.234 RESID 177 (L): -0.547 0.290 ----- -1.013 -0.827 0.724 RESID 178 (A): 0.556 -0.065 ----- -0.108 -1.114 0.929 RESID 179 (E): -1.692 0.155 ----- -2.562 -0.536 -0.113 RESID 180 (L): -0.453 0.382 ----- -2.247 -0.202 0.289 RESID 181 (K): -1.931 0.435 ----- 3.252 -0.969 -0.323 RESID 182 (S): 1.162 0.019 ----- -1.755 -0.915 0.036 RESID 183 (N): 3.581 -0.302 ----- 2.132 -0.383 0.372 RESID 184 (P): ----- ----- ----- -1.293 -0.996 ----- RESID 185 (T): 3.537 -0.209 ----- -0.363 -1.368 0.388 RESID 186 (L): 4.601 -0.422 ----- -0.669 -3.074 0.342 RESID 187 (N): -1.604 -0.325 ----- 0.410 -1.321 -0.122 RESID 188 (E): 0.000 -0.154 ----- 5.137 3.777 -0.650 RESID 189 (Y): -5.731 0.257 ----- 0.717 3.343 0.349 RESID 190 (H): 8.008 0.541 ----- -0.375 2.052 0.314 RESID 191 (S): 4.944 -0.171 ----- -1.400 0.130 0.011 RESID 192 (S): 0.817 -0.018 ----- -0.095 -2.017 -0.600 RESID 193 (A): 3.034 0.557 ----- -0.084 -1.578 -0.163 RESID 194 (K): 4.911 -0.075 ----- 0.249 -1.365 0.139 RESID 195 (S): -0.058 0.269 ----- -0.821 1.068 -0.522 RESID 196 (H): 2.444 0.006 ----- -2.808 -1.232 -0.459 RESID 197 (L): -3.015 0.002 ----- -3.434 -1.877 -0.185 RESID 198 (K): -2.469 0.147 ----- -1.772 -0.039 -0.455 RESID 199 (S): -1.762 0.317 ----- 0.629 1.101 -0.380 RESID 200 (L): 2.571 0.011 ----- -2.521 -0.339 0.757 RESID 201 (G): 3.810 ----- ----- -2.160 ----- 0.682 RESID 202 (E): 6.980 0.010 ----- -1.603 2.934 0.081 RESID 203 (K): ----- ----- ----- 0.720 -0.876 ----- RESID 204 (A): 3.031 -0.228 ----- 1.058 -2.510 1.041 RESID 205 (R): 2.236 -0.087 ----- 1.343 -0.880 -0.132 RESID 206 (P): ----- ----- ----- -1.197 1.267 ----- RESID 207 (A): 0.962 -0.009 ----- -1.342 -1.651 -0.041 RESID 208 (L): -0.333 0.318 ----- -1.981 -1.133 0.329 RESID 209 (E): 2.160 0.247 ----- -3.558 -0.136 -0.116 RESID 210 (D): 1.656 -0.264 ----- -1.765 -3.600 0.587 RESID 211 (L): 2.760 0.049 ----- 0.585 -2.274 1.056 RESID 212 (R): 1.709 0.280 ----- -1.186 -0.858 -0.012 RESID 213 (H): ----- ----- ----- -2.138 1.273 ----- RESID 214 (S): 0.017 -0.226 ----- 2.373 0.235 0.385 RESID 215 (L): 3.578 0.021 ----- 0.862 -3.338 -0.073 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 200 Average Difference: -1.019 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 204 Average Difference: -0.098 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.214 ppm Count: 212 Average Difference: 1.144 +/- 1.901 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 205 Average Difference: 0.465 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 200 Average Difference: -0.134 +/- 0.563 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 121.499 0.179 RESID 2 (E): HA 4.488 4.488 4.704 -0.216 RESID 2 (E): CA 56.418 56.418 54.724 1.694 RESID 2 (E): CB 29.014 29.014 30.674 -1.659 RESID 2 (E): H 8.276 8.276 8.381 -0.105 RESID 3 (P): CA 62.923 62.923 63.449 -0.526 RESID 3 (P): CB 31.547 31.547 30.785 0.763 RESID 4 (Q): N 121.147 121.147 122.828 -1.681 RESID 4 (Q): HA 4.349 4.349 4.711 -0.362 RESID 4 (Q): CA 55.450 55.450 54.606 0.844 RESID 4 (Q): CB 28.854 28.854 31.409 -2.555 RESID 4 (Q): H 8.500 8.500 8.624 -0.124 RESID 5 (S): N 117.429 117.429 112.580 4.849 RESID 5 (S): HA 4.329 4.329 3.654 0.675 RESID 5 (S): CA 58.100 58.100 57.578 0.522 RESID 5 (S): CB 63.485 63.485 63.964 -0.479 RESID 5 (S): H 8.370 8.370 8.314 0.056 RESID 6 (Q): N 123.803 123.803 122.684 1.119 RESID 6 (Q): CA 56.330 56.330 59.334 -3.005 RESID 6 (Q): CB 28.800 28.800 28.924 -0.124 RESID 6 (Q): H 8.620 8.620 8.385 0.235 RESID 7 (W): N 119.022 119.022 119.245 -0.223 RESID 7 (W): HA 4.394 4.394 4.429 -0.035 RESID 7 (W): CA 59.800 59.800 59.886 -0.086 RESID 7 (W): CB 27.800 27.800 27.906 -0.106 RESID 7 (W): H 7.970 7.970 8.330 -0.360 RESID 8 (D): N 121.678 121.678 119.843 1.835 RESID 8 (D): HA 4.409 4.409 4.333 0.076 RESID 8 (D): CA 56.912 56.912 57.695 -0.783 RESID 8 (D): CB 38.400 38.400 40.088 -1.688 RESID 8 (D): H 8.440 8.440 7.610 0.830 RESID 9 (K): N 120.616 120.616 120.619 -0.003 RESID 9 (K): HA 4.090 4.090 4.104 -0.014 RESID 9 (K): CA 58.277 58.277 58.444 -0.167 RESID 9 (K): CB 31.550 31.550 32.169 -0.619 RESID 9 (K): H 7.830 7.830 7.285 0.545 RESID 10 (V): N 118.491 118.491 115.921 2.570 RESID 10 (V): HA 3.830 3.830 4.118 -0.288 RESID 10 (V): CA 65.630 65.630 66.576 -0.946 RESID 10 (V): CB 31.300 31.300 31.284 0.016 RESID 10 (V): H 7.160 7.160 8.165 -1.005 RESID 11 (K): N 122.210 122.210 119.133 3.077 RESID 11 (K): HA 3.880 3.880 3.824 0.056 RESID 11 (K): CA 59.460 59.460 59.312 0.148 RESID 11 (K): CB 31.200 31.200 32.002 -0.802 RESID 11 (K): H 8.660 8.660 7.673 0.987 RESID 12 (D): N 119.553 119.553 120.444 -0.891 RESID 12 (D): HA 4.140 4.140 4.461 -0.321 RESID 12 (D): CA 57.381 57.381 57.337 0.044 RESID 12 (D): CB 39.800 39.800 40.848 -1.048 RESID 12 (D): H 7.790 7.790 7.809 -0.019 RESID 13 (F): N 116.500 116.500 118.630 -2.130 RESID 13 (F): HA 4.690 4.690 4.349 0.341 RESID 13 (F): CA 58.662 58.662 60.090 -1.427 RESID 13 (F): CB 38.700 38.700 37.902 0.798 RESID 13 (F): H 7.680 7.680 7.650 0.030 RESID 14 (A): N 122.209 122.209 122.701 -0.492 RESID 14 (A): HA 4.008 4.008 3.956 0.052 RESID 14 (A): CA 54.550 54.550 54.825 -0.275 RESID 14 (A): CB 17.250 17.250 18.038 -0.787 RESID 14 (A): H 8.760 8.760 7.271 1.489 RESID 15 (N): N 119.553 119.553 115.040 4.513 RESID 15 (N): HA 4.520 4.520 4.390 0.130 RESID 15 (N): CA 56.084 56.084 55.209 0.875 RESID 15 (N): CB 38.544 38.544 38.427 0.117 RESID 15 (N): H 8.930 8.930 7.575 1.355 RESID 16 (V): N 116.897 116.897 122.010 -5.113 RESID 16 (V): HA 3.590 3.590 3.657 -0.067 RESID 16 (V): CA 64.600 64.600 67.824 -3.224 RESID 16 (V): CB 31.800 31.800 31.700 0.100 RESID 16 (V): H 7.870 7.870 7.467 0.403 RESID 17 (Y): N 112.116 112.116 117.715 -5.599 RESID 17 (Y): HA 4.751 4.751 4.269 0.482 RESID 17 (Y): CA 59.040 59.040 61.115 -2.075 RESID 17 (Y): CB 39.060 39.060 37.287 1.773 RESID 17 (Y): H 8.000 8.000 8.247 -0.247 RESID 18 (V): N 114.241 114.241 119.891 -5.650 RESID 18 (V): HA 4.220 4.220 3.327 0.893 RESID 18 (V): CA 63.520 63.520 66.473 -2.953 RESID 18 (V): CB 31.128 31.128 31.352 -0.223 RESID 18 (V): H 7.600 7.600 6.815 0.785 RESID 19 (D): N 123.272 123.272 120.198 3.074 RESID 19 (D): HA 4.523 4.523 4.392 0.131 RESID 19 (D): CA 56.445 56.445 57.708 -1.263 RESID 19 (D): CB 38.700 38.700 40.989 -2.289 RESID 19 (D): H 8.890 8.890 8.180 0.710 RESID 20 (A): N 118.491 118.491 122.867 -4.376 RESID 20 (A): HA 4.230 4.230 4.300 -0.070 RESID 20 (A): CA 54.100 54.100 55.223 -1.123 RESID 20 (A): CB 18.760 18.760 19.026 -0.266 RESID 20 (A): H 6.630 6.630 7.625 -0.995 RESID 21 (V): N 116.897 116.897 116.851 0.046 RESID 21 (V): HA 3.664 3.664 3.785 -0.121 RESID 21 (V): CA 66.200 66.200 65.565 0.635 RESID 21 (V): CB 30.460 30.460 30.841 -0.382 RESID 21 (V): H 7.410 7.410 7.751 -0.341 RESID 22 (K): N 121.147 121.147 120.590 0.557 RESID 22 (K): HA 4.222 4.222 4.084 0.138 RESID 22 (K): CA 59.300 59.300 59.344 -0.044 RESID 22 (K): CB 31.100 31.100 32.066 -0.966 RESID 22 (K): H 8.180 8.180 8.184 -0.004 RESID 23 (D): N 121.278 121.278 119.306 1.972 RESID 23 (D): HA 4.566 4.566 4.524 0.042 RESID 23 (D): CA 56.300 56.300 57.273 -0.973 RESID 23 (D): CB 38.800 38.800 40.899 -2.099 RESID 23 (D): H 8.860 8.860 7.892 0.968 RESID 24 (S): N 118.491 118.491 115.356 3.135 RESID 24 (S): HA 4.132 4.132 3.870 0.262 RESID 24 (S): CA 61.600 61.600 60.642 0.958 RESID 24 (S): CB 62.442 62.442 62.150 0.292 RESID 24 (S): H 7.950 7.950 8.209 -0.259 RESID 25 (G): N 108.377 108.377 110.948 -2.571 RESID 25 (G): CA 44.400 44.400 46.727 -2.326 RESID 25 (G): H 7.560 7.560 7.737 -0.177 RESID 26 (R): N 124.240 124.240 121.398 2.842 RESID 26 (R): HA 4.303 4.303 4.142 0.161 RESID 26 (R): CA 54.000 54.000 58.456 -4.456 RESID 26 (R): CB 28.240 28.240 29.855 -1.615 RESID 26 (R): H 8.200 8.200 7.803 0.397 RESID 27 (D): N 121.678 121.678 117.893 3.785 RESID 27 (D): HA 4.211 4.211 4.545 -0.334 RESID 27 (D): CA 58.380 58.380 57.204 1.176 RESID 27 (D): CB 40.400 40.400 41.686 -1.286 RESID 27 (D): H 7.880 7.880 7.717 0.163 RESID 28 (Y): N 121.440 121.440 121.961 -0.521 RESID 28 (Y): HA 4.480 4.480 4.408 0.072 RESID 28 (Y): CA 57.800 57.800 60.192 -2.392 RESID 28 (Y): CB 38.322 38.322 38.807 -0.485 RESID 28 (Y): H 8.020 8.020 8.251 -0.231 RESID 29 (V): N 123.272 123.272 118.491 4.781 RESID 29 (V): HA 4.040 4.040 3.560 0.480 RESID 29 (V): CA 66.400 66.400 64.631 1.769 RESID 29 (V): CB 30.500 30.500 30.997 -0.497 RESID 29 (V): H 8.280 8.280 8.271 0.009 RESID 30 (S): N 117.429 117.429 116.226 1.203 RESID 30 (S): HA 4.000 4.000 4.093 -0.093 RESID 30 (S): CA 61.070 61.070 61.944 -0.874 RESID 30 (S): CB 62.000 62.000 62.670 -0.670 RESID 30 (S): H 8.930 8.930 7.636 1.294 RESID 31 (Q): N 121.147 121.147 121.191 -0.044 RESID 31 (Q): HA 4.136 4.136 4.042 0.094 RESID 31 (Q): CA 58.210 58.210 58.391 -0.181 RESID 31 (Q): CB 27.600 27.600 28.383 -0.783 RESID 31 (Q): H 7.740 7.740 7.383 0.357 RESID 32 (F): N 117.429 117.429 119.715 -2.286 RESID 32 (F): HA 4.020 4.020 3.910 0.110 RESID 32 (F): CA 60.600 60.600 61.020 -0.420 RESID 32 (F): CB 36.896 36.896 38.579 -1.683 RESID 32 (F): H 7.200 7.200 7.539 -0.339 RESID 33 (E): N 122.210 122.210 117.991 4.219 RESID 33 (E): HA 4.769 4.769 3.562 1.207 RESID 33 (E): CA 59.220 59.220 58.780 0.440 RESID 33 (E): CB 29.240 29.240 29.043 0.197 RESID 33 (E): H 8.160 8.160 7.686 0.474 RESID 34 (S): N 109.991 109.991 113.543 -3.552 RESID 34 (S): HA 4.309 4.309 4.239 0.070 RESID 34 (S): CA 58.240 58.240 60.572 -2.332 RESID 34 (S): CB 63.260 63.260 62.865 0.395 RESID 34 (S): H 7.890 7.890 7.369 0.521 RESID 35 (S): N 120.085 120.085 118.583 1.502 RESID 35 (S): HA 4.354 4.354 4.037 0.317 RESID 35 (S): CA 58.100 58.100 61.874 -3.774 RESID 35 (S): CB 64.398 64.398 62.721 1.677 RESID 35 (S): H 7.420 7.420 8.125 -0.705 RESID 36 (S): N 116.130 116.130 118.613 -2.483 RESID 36 (S): HA 4.350 4.350 4.072 0.278 RESID 36 (S): CA 58.600 58.600 61.829 -3.229 RESID 36 (S): CB 63.370 63.370 62.757 0.613 RESID 36 (S): H 8.100 8.100 7.496 0.604 RESID 37 (L): N 121.678 121.678 121.683 -0.005 RESID 37 (L): HA 4.222 4.222 4.065 0.157 RESID 37 (L): CA 56.400 56.400 57.118 -0.718 RESID 37 (L): CB 41.200 41.200 41.796 -0.596 RESID 37 (L): H 8.290 8.290 7.404 0.886 RESID 38 (G): N 108.400 108.400 104.520 3.880 RESID 38 (G): CA 46.220 46.220 46.532 -0.312 RESID 38 (G): H 7.280 7.280 8.088 -0.808 RESID 39 (Q): N 120.920 120.920 122.384 -1.464 RESID 39 (Q): HA 4.092 4.092 4.048 0.044 RESID 39 (Q): CA 57.423 57.423 58.745 -1.322 RESID 39 (Q): CB 28.847 28.847 28.490 0.357 RESID 39 (Q): H 8.360 8.360 7.841 0.519 RESID 40 (Q): N 118.648 118.648 119.174 -0.526 RESID 40 (Q): HA 4.040 4.040 4.141 -0.101 RESID 40 (Q): CA 57.471 57.471 58.504 -1.033 RESID 40 (Q): CB 28.777 28.777 28.461 0.316 RESID 40 (Q): H 7.630 7.630 7.732 -0.102 RESID 41 (L): N 116.800 116.800 121.913 -5.113 RESID 41 (L): HA 4.222 4.222 3.982 0.240 RESID 41 (L): CA 55.400 55.400 58.236 -2.836 RESID 41 (L): CB 41.754 41.754 42.020 -0.266 RESID 41 (L): H 8.010 8.010 7.993 0.017 RESID 42 (N): N 115.840 115.840 117.470 -1.630 RESID 42 (N): HA 4.485 4.485 4.439 0.046 RESID 42 (N): CA 53.500 53.500 56.293 -2.793 RESID 42 (N): CB 37.000 37.000 38.662 -1.662 RESID 42 (N): H 7.840 7.840 7.741 0.099 RESID 43 (L): N 118.490 118.490 120.484 -1.994 RESID 43 (L): HA 4.480 4.480 4.376 0.104 RESID 43 (L): CA 55.502 55.502 57.759 -2.257 RESID 43 (L): CB 41.200 41.200 41.408 -0.208 RESID 43 (L): H 9.670 9.670 8.151 1.519 RESID 44 (N): N 119.553 119.553 116.999 2.554 RESID 44 (N): HA 4.520 4.520 4.731 -0.211 RESID 44 (N): CA 52.770 52.770 56.093 -3.323 RESID 44 (N): CB 36.200 36.200 38.453 -2.253 RESID 44 (N): H 8.950 8.950 8.123 0.827 RESID 45 (L): N 119.553 119.553 117.626 1.927 RESID 45 (L): HA 4.048 4.048 4.302 -0.254 RESID 45 (L): CA 55.569 55.569 57.683 -2.114 RESID 45 (L): CB 41.250 41.250 41.731 -0.481 RESID 45 (L): H 8.970 8.970 7.682 1.288 RESID 46 (L): N 116.900 116.900 119.302 -2.402 RESID 46 (L): HA 4.351 4.351 4.285 0.066 RESID 46 (L): CA 54.684 54.684 57.584 -2.900 RESID 46 (L): CB 39.800 39.800 42.639 -2.839 RESID 46 (L): H 8.450 8.450 7.261 1.189 RESID 47 (E): N 122.741 122.741 119.187 3.554 RESID 47 (E): HA 4.018 4.018 3.895 0.123 RESID 47 (E): CA 58.280 58.280 59.538 -1.258 RESID 47 (E): CB 28.800 28.800 29.020 -0.220 RESID 47 (E): H 7.490 7.490 8.429 -0.939 RESID 48 (N): N 117.200 117.200 118.518 -1.318 RESID 48 (N): HA 4.300 4.300 4.689 -0.389 RESID 48 (N): CA 53.550 53.550 55.666 -2.116 RESID 48 (N): CB 38.490 38.490 38.420 0.070 RESID 48 (N): H 8.450 8.450 8.316 0.134 RESID 49 (W): N 119.320 119.320 120.511 -1.191 RESID 49 (W): HA 4.300 4.300 4.416 -0.116 RESID 49 (W): CA 56.200 56.200 59.700 -3.500 RESID 49 (W): CB 27.800 27.800 28.784 -0.984 RESID 49 (W): H 8.050 8.050 7.564 0.486 RESID 50 (D): N 124.860 124.860 118.808 6.052 RESID 50 (D): HA 4.690 4.690 4.428 0.262 RESID 50 (D): CA 54.180 54.180 55.974 -1.794 RESID 50 (D): CB 40.318 40.318 42.843 -2.525 RESID 50 (D): H 8.470 8.470 7.810 0.660 RESID 51 (T): N 114.240 114.240 112.563 1.677 RESID 51 (T): HA 4.250 4.250 4.286 -0.036 RESID 51 (T): CA 61.800 61.800 62.755 -0.955 RESID 51 (T): CB 69.000 69.000 68.451 0.549 RESID 51 (T): H 7.920 7.920 8.095 -0.175 RESID 52 (L): N 124.335 124.335 120.279 4.056 RESID 52 (L): HA 4.261 4.261 5.044 -0.783 RESID 52 (L): CA 54.800 54.800 53.935 0.865 RESID 52 (L): CB 41.200 41.200 45.140 -3.940 RESID 52 (L): H 8.000 8.000 7.691 0.309 RESID 53 (G): N 109.991 109.991 107.225 2.766 RESID 53 (G): CA 44.700 44.700 45.324 -0.624 RESID 53 (G): H 8.450 8.450 8.359 0.091 RESID 54 (S): N 113.710 113.710 117.338 -3.628 RESID 54 (S): HA 4.480 4.480 4.185 0.295 RESID 54 (S): CA 57.300 57.300 59.225 -1.925 RESID 54 (S): CB 63.100 63.100 63.365 -0.265 RESID 54 (S): H 8.060 8.060 8.435 -0.375 RESID 55 (T): N 116.897 116.897 114.672 2.225 RESID 55 (T): HA 4.044 4.044 4.628 -0.584 RESID 55 (T): CA 61.700 61.700 60.530 1.170 RESID 55 (T): CB 69.800 69.800 71.022 -1.222 RESID 55 (T): H 8.210 8.210 7.976 0.234 RESID 56 (V): N 123.300 123.300 115.387 7.913 RESID 56 (V): HA 3.793 3.793 4.557 -0.764 RESID 56 (V): CA 66.384 66.384 60.992 5.391 RESID 56 (V): CB 30.268 30.268 31.884 -1.616 RESID 56 (V): H 8.280 8.280 8.221 0.059 RESID 57 (S): N 117.429 117.429 116.378 1.051 RESID 57 (S): HA 4.136 4.136 4.337 -0.201 RESID 57 (S): CA 61.100 61.100 60.956 0.144 RESID 57 (S): CB 62.800 62.800 63.695 -0.895 RESID 57 (S): H 7.850 7.850 8.528 -0.678 RESID 58 (Q): N 128.580 128.580 114.819 13.761 RESID 58 (Q): HA 4.260 4.260 4.357 -0.097 RESID 58 (Q): CA 56.642 56.642 57.373 -0.731 RESID 58 (Q): CB 29.023 29.023 29.286 -0.263 RESID 58 (Q): H 7.990 7.990 8.393 -0.403 RESID 59 (L): N 122.210 122.210 120.355 1.855 RESID 59 (L): HA 4.310 4.310 3.977 0.333 RESID 59 (L): CA 55.300 55.300 58.483 -3.183 RESID 59 (L): CB 41.160 41.160 41.107 0.053 RESID 59 (L): H 8.050 8.050 8.303 -0.253 RESID 60 (Q): N 120.085 120.085 118.376 1.709 RESID 60 (Q): HA 4.222 4.222 4.082 0.140 RESID 60 (Q): CA 55.960 55.960 59.371 -3.411 RESID 60 (Q): CB 27.900 27.900 28.318 -0.418 RESID 60 (Q): H 8.210 8.210 8.584 -0.374 RESID 61 (E): N 120.920 120.920 118.418 2.502 RESID 61 (E): HA 4.216 4.216 3.986 0.230 RESID 61 (E): CA 56.900 56.900 59.400 -2.500 RESID 61 (E): CB 28.500 28.500 29.235 -0.735 RESID 61 (E): H 8.590 8.590 8.666 -0.076 RESID 62 (R): N 118.833 118.833 117.799 1.034 RESID 62 (R): HA 4.161 4.161 4.213 -0.052 RESID 62 (R): CA 58.030 58.030 57.178 0.852 RESID 62 (R): CB 29.400 29.400 30.084 -0.684 RESID 62 (R): H 7.680 7.680 8.266 -0.586 RESID 63 (L): N 118.790 118.790 120.760 -1.970 RESID 63 (L): HA 4.100 4.100 4.060 0.040 RESID 63 (L): CA 56.360 56.360 57.519 -1.159 RESID 63 (L): CB 41.130 41.130 41.323 -0.193 RESID 63 (L): H 8.320 8.320 7.838 0.482 RESID 64 (G): N 104.679 104.679 108.134 -3.455 RESID 64 (G): CA 44.145 44.145 48.065 -3.920 RESID 64 (G): H 7.220 7.220 8.296 -1.076 RESID 65 (P): CA 62.817 62.817 64.794 -1.977 RESID 65 (P): CB 31.290 31.290 31.382 -0.092 RESID 66 (L): N 124.866 124.866 120.951 3.915 RESID 66 (L): HA 4.609 4.609 4.177 0.432 RESID 66 (L): CA 52.900 52.900 58.398 -5.498 RESID 66 (L): CB 43.200 43.200 40.947 2.253 RESID 66 (L): H 8.550 8.550 7.865 0.685 RESID 67 (T): N 112.116 112.116 113.148 -1.032 RESID 67 (T): HA 4.824 4.824 4.350 0.474 RESID 67 (T): CA 59.240 59.240 66.040 -6.800 RESID 67 (T): CB 71.550 71.550 68.735 2.815 RESID 67 (T): H 7.650 7.650 7.874 -0.224 RESID 68 (R): N 120.085 120.085 120.033 0.052 RESID 68 (R): HA 4.230 4.230 3.963 0.267 RESID 68 (R): CA 58.600 58.600 59.346 -0.746 RESID 68 (R): CB 28.900 28.900 30.026 -1.127 RESID 68 (R): H 8.950 8.950 7.503 1.447 RESID 69 (D): N 116.366 116.366 120.007 -3.641 RESID 69 (D): HA 4.249 4.249 4.347 -0.098 RESID 69 (D): CA 56.100 56.100 58.438 -2.338 RESID 69 (D): CB 39.550 39.550 40.659 -1.109 RESID 69 (D): H 8.100 8.100 7.787 0.313 RESID 70 (F): N 119.553 119.553 118.788 0.765 RESID 70 (F): HA 4.090 4.090 3.974 0.116 RESID 70 (F): CA 60.700 60.700 59.339 1.361 RESID 70 (F): CB 38.100 38.100 37.711 0.390 RESID 70 (F): H 7.420 7.420 7.157 0.263 RESID 71 (W): N 120.085 120.085 122.442 -2.357 RESID 71 (W): HA 4.044 4.044 3.286 0.758 RESID 71 (W): CA 58.100 58.100 61.766 -3.666 RESID 71 (W): CB 28.100 28.100 28.779 -0.679 RESID 71 (W): H 6.950 6.950 7.099 -0.149 RESID 72 (D): N 121.450 121.450 117.642 3.808 RESID 72 (D): HA 4.310 4.310 3.381 0.929 RESID 72 (D): CA 55.350 55.350 56.898 -1.548 RESID 72 (D): CB 40.000 40.000 40.480 -0.480 RESID 72 (D): H 8.350 8.350 7.798 0.552 RESID 73 (N): N 117.200 117.200 118.350 -1.150 RESID 73 (N): HA 4.220 4.220 4.378 -0.158 RESID 73 (N): CA 54.500 54.500 56.454 -1.954 RESID 73 (N): CB 40.000 40.000 38.889 1.111 RESID 73 (N): H 7.700 7.700 7.706 -0.006 RESID 74 (L): N 123.600 123.600 120.321 3.279 RESID 74 (L): HA 4.350 4.350 4.376 -0.026 RESID 74 (L): CA 54.700 54.700 57.858 -3.158 RESID 74 (L): CB 41.400 41.400 42.262 -0.862 RESID 74 (L): H 8.330 8.330 8.439 -0.109 RESID 75 (E): N 121.400 121.400 120.503 0.897 RESID 75 (E): HA 4.000 4.000 3.728 0.272 RESID 75 (E): CA 58.200 58.200 59.500 -1.300 RESID 75 (E): CB 28.400 28.400 29.050 -0.650 RESID 75 (E): H 8.600 8.600 8.321 0.279 RESID 76 (K): N 118.000 118.000 118.977 -0.977 RESID 76 (K): HA 4.117 4.117 4.121 -0.004 RESID 76 (K): CA 58.400 58.400 58.951 -0.551 RESID 76 (K): CB 32.480 32.480 32.454 0.026 RESID 76 (K): H 7.690 7.690 7.341 0.349 RESID 77 (E): N 115.835 115.835 119.065 -3.230 RESID 77 (E): HA 4.310 4.310 3.993 0.317 RESID 77 (E): CA 54.785 54.785 60.170 -5.385 RESID 77 (E): CB 28.355 28.355 29.442 -1.087 RESID 77 (E): H 8.290 8.290 7.780 0.510 RESID 78 (T): N 120.300 120.300 112.428 7.872 RESID 78 (T): HA 4.410 4.410 3.910 0.500 RESID 78 (T): CA 68.100 68.100 66.448 1.652 RESID 78 (T): CB 69.451 69.451 68.674 0.777 RESID 78 (T): H 7.490 7.490 8.301 -0.811 RESID 79 (D): N 120.085 120.085 121.853 -1.768 RESID 79 (D): HA 4.480 4.480 4.371 0.109 RESID 79 (D): CA 57.426 57.426 57.020 0.406 RESID 79 (D): CB 39.240 39.240 40.666 -1.426 RESID 79 (D): H 8.880 8.880 7.762 1.118 RESID 80 (W): N 123.803 123.803 122.060 1.743 RESID 80 (W): HA 4.280 4.280 4.362 -0.082 RESID 80 (W): CA 60.660 60.660 61.614 -0.954 RESID 80 (W): CB 27.000 27.000 30.425 -3.425 RESID 80 (W): H 7.760 7.760 7.933 -0.173 RESID 81 (V): N 118.790 118.790 117.419 1.371 RESID 81 (V): HA 4.280 4.280 3.901 0.379 RESID 81 (V): CA 61.200 61.200 66.403 -5.202 RESID 81 (V): CB 29.900 29.900 31.647 -1.747 RESID 81 (V): H 8.160 8.160 8.946 -0.786 RESID 82 (R): N 119.190 119.190 120.039 -0.849 RESID 82 (R): HA 4.480 4.480 3.960 0.520 RESID 82 (R): CA 58.400 58.400 59.491 -1.091 RESID 82 (R): CB 29.800 29.800 30.127 -0.327 RESID 82 (R): H 7.100 7.100 8.425 -1.325 RESID 83 (Q): N 117.960 117.960 118.190 -0.230 RESID 83 (Q): HA 4.222 4.222 3.964 0.258 RESID 83 (Q): CA 55.600 55.600 58.442 -2.842 RESID 83 (Q): CB 28.550 28.550 28.236 0.314 RESID 83 (Q): H 8.050 8.050 7.721 0.329 RESID 84 (E): N 119.022 119.022 118.753 0.269 RESID 84 (E): HA 4.100 4.100 3.979 0.121 RESID 84 (E): CA 57.300 57.300 58.200 -0.900 RESID 84 (E): CB 28.600 28.600 29.081 -0.480 RESID 84 (E): H 7.920 7.920 8.356 -0.436 RESID 85 (M): N 117.565 117.565 120.704 -3.139 RESID 85 (M): HA 4.265 4.265 3.965 0.300 RESID 85 (M): CA 55.020 55.020 59.167 -4.147 RESID 85 (M): CB 33.000 33.000 32.168 0.832 RESID 85 (M): H 8.230 8.230 7.825 0.405 RESID 86 (N): N 119.022 119.022 116.498 2.524 RESID 86 (N): HA 4.570 4.570 4.485 0.085 RESID 86 (N): CA 56.000 56.000 55.942 0.058 RESID 86 (N): CB 37.700 37.700 38.591 -0.891 RESID 86 (N): H 8.600 8.600 7.705 0.895 RESID 87 (K): N 120.273 120.273 120.531 -0.258 RESID 87 (K): HA 4.100 4.100 3.902 0.198 RESID 87 (K): CA 59.000 59.000 59.876 -0.876 RESID 87 (K): CB 30.900 30.900 32.145 -1.245 RESID 87 (K): H 7.220 7.220 7.555 -0.335 RESID 88 (D): N 121.147 121.147 118.971 2.176 RESID 88 (D): HA 4.480 4.480 4.417 0.063 RESID 88 (D): CA 56.840 56.840 57.063 -0.223 RESID 88 (D): CB 39.450 39.450 40.562 -1.112 RESID 88 (D): H 7.390 7.390 8.049 -0.659 RESID 89 (L): N 122.741 122.741 119.657 3.084 RESID 89 (L): HA 4.470 4.470 3.939 0.531 RESID 89 (L): CA 57.000 57.000 58.555 -1.555 RESID 89 (L): CB 41.000 41.000 42.143 -1.143 RESID 89 (L): H 8.910 8.910 7.484 1.426 RESID 90 (E): N 119.553 119.553 117.682 1.871 RESID 90 (E): HA 4.050 4.050 4.136 -0.086 RESID 90 (E): CA 59.100 59.100 58.484 0.615 RESID 90 (E): CB 28.556 28.556 29.616 -1.060 RESID 90 (E): H 8.260 8.260 7.851 0.409 RESID 91 (E): N 119.190 119.190 120.127 -0.937 RESID 91 (E): HA 4.136 4.136 4.155 -0.019 RESID 91 (E): CA 58.600 58.600 59.248 -0.648 RESID 91 (E): CB 28.600 28.600 29.933 -1.333 RESID 91 (E): H 7.470 7.470 8.101 -0.631 RESID 92 (V): N 122.230 122.230 115.676 6.554 RESID 92 (V): HA 3.837 3.837 3.956 -0.119 RESID 92 (V): CA 65.900 65.900 66.251 -0.351 RESID 92 (V): CB 29.200 29.200 32.094 -2.894 RESID 92 (V): H 8.420 8.420 8.278 0.142 RESID 93 (K): N 121.300 121.300 118.281 3.019 RESID 93 (K): HA 3.836 3.836 4.254 -0.418 RESID 93 (K): CA 59.900 59.900 58.635 1.266 RESID 93 (K): CB 31.277 31.277 31.991 -0.714 RESID 93 (K): H 9.000 9.000 7.638 1.362 RESID 94 (Q): N 116.900 116.900 117.342 -0.442 RESID 94 (Q): HA 4.094 4.094 4.311 -0.217 RESID 94 (Q): CA 57.731 57.731 57.931 -0.200 RESID 94 (Q): CB 27.700 27.700 28.359 -0.659 RESID 94 (Q): H 7.320 7.320 7.747 -0.427 RESID 95 (K): N 119.190 119.190 119.541 -0.351 RESID 95 (K): HA 4.137 4.137 4.180 -0.043 RESID 95 (K): CA 57.700 57.700 58.506 -0.806 RESID 95 (K): CB 31.800 31.800 33.113 -1.313 RESID 95 (K): H 7.590 7.590 7.679 -0.089 RESID 96 (V): N 111.000 111.000 116.793 -5.793 RESID 96 (V): HA 4.138 4.138 3.899 0.239 RESID 96 (V): CA 61.600 61.600 65.394 -3.794 RESID 96 (V): CB 31.500 31.500 31.712 -0.212 RESID 96 (V): H 7.960 7.960 7.487 0.473 RESID 97 (Q): N 122.210 122.210 119.383 2.827 RESID 97 (Q): HA 4.030 4.030 3.890 0.140 RESID 97 (Q): CA 59.226 59.226 59.784 -0.558 RESID 97 (Q): CB 24.578 24.578 26.880 -2.302 RESID 97 (Q): H 7.380 7.380 8.220 -0.840 RESID 98 (P): CA 65.400 65.400 63.229 2.171 RESID 98 (P): CB 30.336 30.336 31.836 -1.500 RESID 99 (Y): N 116.900 116.900 114.187 2.713 RESID 99 (Y): HA 4.480 4.480 4.217 0.263 RESID 99 (Y): CA 58.446 58.446 58.209 0.237 RESID 99 (Y): CB 36.344 36.344 34.952 1.392 RESID 99 (Y): H 7.100 7.100 7.222 -0.122 RESID 100 (L): N 123.270 123.270 121.610 1.660 RESID 100 (L): HA 3.964 3.964 4.561 -0.597 RESID 100 (L): CA 57.300 57.300 52.982 4.318 RESID 100 (L): CB 40.950 40.950 44.233 -3.283 RESID 100 (L): H 7.500 7.500 7.442 0.058 RESID 101 (D): N 119.500 119.500 119.770 -0.270 RESID 101 (D): HA 3.810 3.810 4.811 -1.002 RESID 101 (D): CA 58.200 58.200 54.188 4.012 RESID 101 (D): CB 39.100 39.100 40.096 -0.996 RESID 101 (D): H 8.450 8.450 8.528 -0.078 RESID 102 (E): N 121.221 121.221 120.626 0.595 RESID 102 (E): HA 4.222 4.222 3.975 0.247 RESID 102 (E): CA 59.200 59.200 58.905 0.295 RESID 102 (E): CB 31.100 31.100 28.561 2.539 RESID 102 (E): H 8.190 8.190 8.449 -0.259 RESID 103 (F): N 124.065 124.065 120.102 3.963 RESID 103 (F): HA 4.520 4.520 4.088 0.432 RESID 103 (F): CA 57.183 57.183 61.261 -4.078 RESID 103 (F): CB 38.608 38.608 37.353 1.255 RESID 103 (F): H 8.170 8.170 7.272 0.898 RESID 104 (Q): N 123.272 123.272 119.192 4.080 RESID 104 (Q): HA 4.222 4.222 4.004 0.218 RESID 104 (Q): CA 55.460 55.460 58.879 -3.419 RESID 104 (Q): CB 29.200 29.200 28.276 0.925 RESID 104 (Q): H 8.030 8.030 8.723 -0.693 RESID 105 (K): N 119.600 119.600 120.111 -0.511 RESID 105 (K): HA 4.136 4.136 4.066 0.070 RESID 105 (K): CA 57.830 57.830 59.444 -1.615 RESID 105 (K): CB 32.220 32.220 32.428 -0.208 RESID 105 (K): H 7.800 7.800 7.860 -0.060 RESID 106 (K): N 117.960 117.960 121.175 -3.215 RESID 106 (K): HA 4.093 4.093 4.031 0.062 RESID 106 (K): CA 57.860 57.860 59.284 -1.424 RESID 106 (K): CB 32.080 32.080 31.861 0.219 RESID 106 (K): H 7.740 7.740 8.043 -0.303 RESID 107 (W): N 119.320 119.320 119.233 0.087 RESID 107 (W): HA 4.310 4.310 4.607 -0.297 RESID 107 (W): CA 54.900 54.900 59.525 -4.625 RESID 107 (W): CB 28.400 28.400 29.253 -0.853 RESID 107 (W): H 8.390 8.390 7.773 0.617 RESID 108 (K): N 120.390 120.390 118.719 1.671 RESID 108 (K): HA 4.350 4.350 3.795 0.555 RESID 108 (K): CA 58.170 58.170 57.698 0.472 RESID 108 (K): CB 30.250 30.250 32.081 -1.831 RESID 108 (K): H 7.420 7.420 8.087 -0.667 RESID 109 (E): N 120.220 120.220 120.290 -0.070 RESID 109 (E): HA 3.922 3.922 3.993 -0.071 RESID 109 (E): CA 58.230 58.230 59.553 -1.323 RESID 109 (E): CB 29.230 29.230 29.939 -0.709 RESID 109 (E): H 7.800 7.800 7.613 0.187 RESID 110 (D): N 121.678 121.678 119.648 2.030 RESID 110 (D): HA 4.096 4.096 4.172 -0.076 RESID 110 (D): CA 57.514 57.514 57.148 0.366 RESID 110 (D): CB 40.005 40.005 39.678 0.327 RESID 110 (D): H 8.220 8.220 8.299 -0.079 RESID 111 (V): N 123.537 123.537 119.199 4.338 RESID 111 (V): CA 66.380 66.380 65.576 0.804 RESID 111 (V): CB 30.800 30.800 30.754 0.046 RESID 111 (V): H 9.170 9.170 7.266 1.904 RESID 112 (E): N 120.200 120.200 120.189 0.011 RESID 112 (E): HA 4.179 4.179 3.967 0.212 RESID 112 (E): CA 58.431 58.431 59.442 -1.011 RESID 112 (E): CB 27.878 27.878 29.447 -1.569 RESID 112 (E): H 7.540 7.540 7.253 0.287 RESID 113 (L): N 120.815 120.815 118.459 2.356 RESID 113 (L): HA 4.439 4.439 3.795 0.644 RESID 113 (L): CA 53.800 53.800 57.618 -3.818 RESID 113 (L): CB 41.060 41.060 40.687 0.374 RESID 113 (L): H 7.900 7.900 7.530 0.370 RESID 114 (Y): N 120.920 120.920 120.206 0.714 RESID 114 (Y): HA 4.520 4.520 3.970 0.550 RESID 114 (Y): CA 56.942 56.942 61.696 -4.754 RESID 114 (Y): CB 37.834 37.834 38.544 -0.710 RESID 114 (Y): H 8.370 8.370 8.522 -0.152 RESID 115 (R): N 118.260 118.260 117.616 0.644 RESID 115 (R): HA 4.820 4.820 3.699 1.121 RESID 115 (R): CA 55.700 55.700 59.739 -4.038 RESID 115 (R): CB 30.600 30.600 29.714 0.886 RESID 115 (R): H 7.630 7.630 7.877 -0.247 RESID 116 (Q): N 116.670 116.670 117.144 -0.474 RESID 116 (Q): HA 4.480 4.480 4.030 0.450 RESID 116 (Q): CA 57.100 57.100 58.059 -0.959 RESID 116 (Q): CB 28.060 28.060 28.222 -0.162 RESID 116 (Q): H 7.980 7.980 7.303 0.677 RESID 117 (K): N 119.200 119.200 120.064 -0.864 RESID 117 (K): HA 4.211 4.211 3.858 0.353 RESID 117 (K): CA 56.700 56.700 58.391 -1.691 RESID 117 (K): CB 32.100 32.100 31.512 0.588 RESID 117 (K): H 7.780 7.780 7.411 0.369 RESID 118 (A): N 122.740 122.740 119.785 2.955 RESID 118 (A): HA 4.179 4.179 3.758 0.421 RESID 118 (A): CA 52.100 52.100 53.133 -1.032 RESID 118 (A): CB 18.100 18.100 18.278 -0.178 RESID 118 (A): H 8.100 8.100 7.711 0.389 RESID 119 (S): N 115.840 115.840 114.602 1.238 RESID 119 (S): HA 4.210 4.210 4.780 -0.570 RESID 119 (S): CA 55.900 55.900 54.244 1.656 RESID 119 (S): CB 62.900 62.900 63.643 -0.743 RESID 119 (S): H 7.800 7.800 7.340 0.460 RESID 120 (P): CA 63.074 63.074 62.882 0.192 RESID 120 (P): CB 31.408 31.408 32.093 -0.685 RESID 121 (Q): N 120.800 120.800 127.005 -6.205 RESID 121 (Q): HA 4.350 4.350 4.008 0.342 RESID 121 (Q): CA 55.800 55.800 58.914 -3.114 RESID 121 (Q): CB 28.300 28.300 27.606 0.694 RESID 121 (Q): H 8.450 8.450 8.415 0.035 RESID 122 (G): N 109.991 109.991 107.292 2.699 RESID 122 (G): CA 44.500 44.500 46.469 -1.969 RESID 122 (G): H 8.380 8.380 8.854 -0.474 RESID 123 (A): N 124.866 124.866 124.842 0.024 RESID 123 (A): HA 4.280 4.280 3.902 0.378 RESID 123 (A): CA 52.440 52.440 54.896 -2.456 RESID 123 (A): CB 18.530 18.530 18.556 -0.026 RESID 123 (A): H 8.200 8.200 8.023 0.177 RESID 124 (E): N 120.000 120.000 118.038 1.962 RESID 124 (E): HA 4.265 4.265 4.088 0.177 RESID 124 (E): CA 56.533 56.533 58.392 -1.859 RESID 124 (E): CB 29.150 29.150 29.240 -0.090 RESID 124 (E): H 8.510 8.510 7.645 0.865 RESID 125 (L): N 122.740 122.740 122.761 -0.021 RESID 125 (L): HA 4.222 4.222 4.021 0.201 RESID 125 (L): CA 55.600 55.600 58.353 -2.753 RESID 125 (L): CB 41.500 41.500 41.493 0.007 RESID 125 (L): H 8.110 8.110 8.603 -0.493 RESID 126 (Q): N 120.616 120.616 116.490 4.126 RESID 126 (Q): HA 4.140 4.140 4.039 0.101 RESID 126 (Q): CA 56.600 56.600 58.404 -1.804 RESID 126 (Q): CB 28.200 28.200 28.339 -0.139 RESID 126 (Q): H 8.190 8.190 8.069 0.121 RESID 127 (E): N 121.221 121.221 121.293 -0.072 RESID 127 (E): HA 4.480 4.480 4.031 0.449 RESID 127 (E): CA 57.800 57.800 59.506 -1.706 RESID 127 (E): CB 28.000 28.000 29.421 -1.421 RESID 127 (E): H 8.130 8.130 7.766 0.364 RESID 128 (S): N 117.960 117.960 115.885 2.075 RESID 128 (S): HA 4.140 4.140 4.277 -0.137 RESID 128 (S): CA 57.800 57.800 61.017 -3.217 RESID 128 (S): CB 63.860 63.860 62.987 0.873 RESID 128 (S): H 8.580 8.580 8.330 0.250 RESID 129 (A): N 132.300 132.300 122.406 9.894 RESID 129 (A): CA 53.505 53.505 54.145 -0.640 RESID 129 (A): CB 18.600 18.600 19.018 -0.418 RESID 129 (A): H 7.980 7.980 7.885 0.095 RESID 130 (R): N 119.553 119.553 116.613 2.940 RESID 130 (R): HA 4.274 4.274 4.424 -0.150 RESID 130 (R): CA 55.300 55.300 55.749 -0.449 RESID 130 (R): CB 31.600 31.600 32.226 -0.626 RESID 130 (R): H 8.150 8.150 7.371 0.779 RESID 131 (Q): N 117.960 117.960 118.866 -0.906 RESID 131 (Q): HA 4.350 4.350 4.026 0.324 RESID 131 (Q): CA 56.066 56.066 56.891 -0.825 RESID 131 (Q): CB 29.000 29.000 27.641 1.359 RESID 131 (Q): H 7.880 7.880 8.365 -0.485 RESID 132 (K): N 121.357 121.357 118.208 3.149 RESID 132 (K): HA 4.136 4.136 4.340 -0.204 RESID 132 (K): CA 56.800 56.800 56.901 -0.101 RESID 132 (K): CB 31.100 31.100 32.341 -1.241 RESID 132 (K): H 7.892 7.892 8.567 -0.675 RESID 133 (L): N 120.620 120.620 118.458 2.162 RESID 133 (L): HA 4.480 4.480 4.652 -0.172 RESID 133 (L): CA 53.900 53.900 54.470 -0.570 RESID 133 (L): CB 41.230 41.230 41.627 -0.397 RESID 133 (L): H 8.320 8.320 7.872 0.448 RESID 134 (Q): N 121.147 121.147 118.031 3.116 RESID 134 (Q): HA 4.222 4.222 4.365 -0.143 RESID 134 (Q): CA 56.146 56.146 55.302 0.844 RESID 134 (Q): CB 31.813 31.813 28.686 3.127 RESID 134 (Q): H 7.870 7.870 7.989 -0.119 RESID 135 (E): N 121.678 121.678 117.952 3.726 RESID 135 (E): HA 4.136 4.136 4.026 0.110 RESID 135 (E): CA 55.904 55.904 56.520 -0.616 RESID 135 (E): CB 28.953 28.953 29.376 -0.423 RESID 135 (E): H 7.892 7.892 8.010 -0.118 RESID 136 (L): N 121.357 121.357 120.721 0.636 RESID 136 (L): HA 4.351 4.351 3.978 0.373 RESID 136 (L): CA 54.765 54.765 55.612 -0.847 RESID 136 (L): CB 41.823 41.823 41.805 0.018 RESID 136 (L): H 7.962 7.962 8.268 -0.306 RESID 137 (Q): N 124.866 124.866 122.777 2.089 RESID 137 (Q): HA 4.222 4.222 4.497 -0.275 RESID 137 (Q): CA 56.300 56.300 55.523 0.777 RESID 137 (Q): CB 28.000 28.000 30.168 -2.168 RESID 137 (Q): H 7.938 7.938 8.118 -0.180 RESID 138 (G): N 111.054 111.054 108.402 2.652 RESID 138 (G): CA 44.800 44.800 45.609 -0.809 RESID 138 (G): H 8.410 8.410 8.556 -0.146 RESID 139 (R): N 116.366 116.366 121.058 -4.692 RESID 139 (R): HA 4.230 4.230 4.528 -0.298 RESID 139 (R): CA 56.300 56.300 56.211 0.089 RESID 139 (R): CB 28.700 28.700 30.800 -2.100 RESID 139 (R): H 8.080 8.080 7.989 0.091 RESID 140 (L): N 126.460 126.460 118.651 7.809 RESID 140 (L): HA 4.220 4.220 4.268 -0.048 RESID 140 (L): CA 56.500 56.500 55.730 0.770 RESID 140 (L): CB 41.496 41.496 41.532 -0.036 RESID 140 (L): H 7.740 7.740 8.184 -0.444 RESID 141 (S): N 119.190 119.190 116.863 2.327 RESID 141 (S): HA 4.390 4.390 4.401 -0.011 RESID 141 (S): CA 56.384 56.384 57.758 -1.374 RESID 141 (S): CB 62.996 62.996 62.731 0.265 RESID 141 (S): H 8.430 8.430 7.677 0.753 RESID 142 (P): CA 64.840 64.840 64.597 0.243 RESID 142 (P): CB 31.345 31.345 31.505 -0.160 RESID 143 (V): N 116.900 116.900 114.563 2.337 RESID 143 (V): HA 4.100 4.100 4.248 -0.148 RESID 143 (V): CA 63.800 63.800 62.690 1.110 RESID 143 (V): CB 31.400 31.400 30.453 0.946 RESID 143 (V): H 7.780 7.780 7.610 0.170 RESID 144 (A): N 125.700 125.700 122.511 3.189 RESID 144 (A): HA 4.390 4.390 4.023 0.367 RESID 144 (A): CA 54.200 54.200 55.334 -1.134 RESID 144 (A): CB 18.361 18.361 18.120 0.241 RESID 144 (A): H 7.970 7.970 7.640 0.330 RESID 145 (E): N 120.000 120.000 118.600 1.400 RESID 145 (E): HA 3.920 3.920 3.922 -0.002 RESID 145 (E): CA 59.400 59.400 59.833 -0.433 RESID 145 (E): CB 28.400 28.400 28.834 -0.434 RESID 145 (E): H 8.600 8.600 7.919 0.681 RESID 146 (E): N 119.022 119.022 119.228 -0.206 RESID 146 (E): HA 4.050 4.050 4.186 -0.136 RESID 146 (E): CA 58.422 58.422 58.909 -0.487 RESID 146 (E): CB 28.172 28.172 28.674 -0.502 RESID 146 (E): H 8.070 8.070 8.094 -0.024 RESID 147 (F): N 117.023 117.023 121.270 -4.247 RESID 147 (F): HA 4.523 4.523 4.259 0.264 RESID 147 (F): CA 58.592 58.592 60.949 -2.357 RESID 147 (F): CB 40.344 40.344 38.694 1.651 RESID 147 (F): H 8.161 8.161 8.732 -0.571 RESID 148 (R): N 120.085 120.085 119.806 0.279 RESID 148 (R): HA 4.136 4.136 4.131 0.005 RESID 148 (R): CA 57.700 57.700 58.987 -1.287 RESID 148 (R): CB 30.400 30.400 30.019 0.381 RESID 148 (R): H 8.325 8.325 8.419 -0.094 RESID 149 (D): N 118.530 118.530 119.761 -1.231 RESID 149 (D): HA 4.310 4.310 4.377 -0.067 RESID 149 (D): CA 54.600 54.600 57.790 -3.190 RESID 149 (D): CB 41.000 41.000 40.789 0.211 RESID 149 (D): H 8.270 8.270 8.466 -0.196 RESID 150 (R): N 126.460 126.460 119.035 7.425 RESID 150 (R): HA 4.180 4.180 4.187 -0.007 RESID 150 (R): CA 56.850 56.850 58.090 -1.240 RESID 150 (R): CB 30.451 30.451 29.908 0.543 RESID 150 (R): H 7.860 7.860 8.017 -0.157 RESID 152 (R): CA 55.764 55.764 60.045 -4.282 RESID 152 (R): CB 30.014 30.014 30.444 -0.430 RESID 153 (T): N 115.832 115.832 112.461 3.371 RESID 153 (T): HA 4.350 4.350 3.927 0.423 RESID 153 (T): CA 61.200 61.200 66.441 -5.241 RESID 153 (T): CB 69.400 69.400 68.538 0.862 RESID 153 (T): H 8.170 8.170 8.174 -0.004 RESID 154 (H): N 129.120 129.120 123.330 5.790 RESID 154 (H): HA 4.650 4.650 4.472 0.178 RESID 154 (H): CA 56.800 56.800 58.477 -1.677 RESID 154 (H): CB 30.400 30.400 29.648 0.753 RESID 154 (H): H 7.950 7.950 8.215 -0.265 RESID 155 (V): N 120.620 120.620 117.975 2.645 RESID 155 (V): HA 4.012 4.012 3.535 0.477 RESID 155 (V): CA 62.300 62.300 65.537 -3.237 RESID 155 (V): CB 31.600 31.600 30.750 0.850 RESID 155 (V): H 7.910 7.910 7.367 0.543 RESID 156 (D): N 121.147 121.147 121.159 -0.012 RESID 156 (D): HA 4.440 4.440 4.272 0.168 RESID 156 (D): CA 57.384 57.384 57.971 -0.587 RESID 156 (D): CB 40.140 40.140 40.937 -0.797 RESID 156 (D): H 8.100 8.100 8.678 -0.579 RESID 157 (S): N 116.366 116.366 116.110 0.256 RESID 157 (S): HA 4.220 4.220 4.135 0.085 RESID 157 (S): CA 61.500 61.500 61.455 0.045 RESID 157 (S): CB 62.500 62.500 63.283 -0.784 RESID 157 (S): H 8.700 8.700 7.871 0.829 RESID 158 (L): N 123.272 123.272 123.429 -0.157 RESID 158 (L): HA 4.520 4.520 4.312 0.208 RESID 158 (L): CA 57.140 57.140 58.213 -1.073 RESID 158 (L): CB 40.900 40.900 41.831 -0.930 RESID 158 (L): H 7.790 7.790 7.625 0.165 RESID 159 (R): N 119.553 119.553 116.672 2.881 RESID 159 (R): HA 4.530 4.530 4.077 0.453 RESID 159 (R): CA 56.800 56.800 59.470 -2.670 RESID 159 (R): CB 29.000 29.000 30.255 -1.255 RESID 159 (R): H 8.650 8.650 8.163 0.487 RESID 160 (T): N 115.304 115.304 115.415 -0.111 RESID 160 (T): HA 3.880 3.880 4.079 -0.199 RESID 160 (T): CA 65.300 65.300 66.001 -0.701 RESID 160 (T): CB 68.900 68.900 68.427 0.473 RESID 160 (T): H 8.100 8.100 7.348 0.752 RESID 161 (Q): N 122.440 122.440 118.655 3.785 RESID 161 (Q): HA 4.220 4.220 4.365 -0.145 RESID 161 (Q): CA 56.900 56.900 58.863 -1.963 RESID 161 (Q): CB 26.160 26.160 29.147 -2.987 RESID 161 (Q): H 8.070 8.070 7.916 0.154 RESID 162 (L): N 115.398 115.398 120.727 -5.329 RESID 162 (L): HA 4.220 4.220 4.465 -0.245 RESID 162 (L): CA 56.500 56.500 56.059 0.441 RESID 162 (L): CB 41.000 41.000 40.912 0.088 RESID 162 (L): H 7.980 7.980 7.887 0.093 RESID 163 (A): N 122.210 122.210 123.310 -1.100 RESID 163 (A): HA 4.260 4.260 4.063 0.197 RESID 163 (A): CA 56.560 56.560 57.200 -0.640 RESID 163 (A): CB 15.000 15.000 16.067 -1.067 RESID 163 (A): H 7.460 7.460 8.335 -0.875 RESID 164 (P): CA 62.800 62.800 65.568 -2.768 RESID 164 (P): CB 31.500 31.500 31.435 0.065 RESID 165 (H): N 120.080 120.080 117.248 2.832 RESID 165 (H): HA 4.390 4.390 4.171 0.219 RESID 165 (H): CA 56.000 56.000 60.319 -4.319 RESID 165 (H): CB 28.400 28.400 29.610 -1.210 RESID 165 (H): H 8.060 8.060 7.827 0.233 RESID 166 (S): N 116.366 116.366 115.289 1.077 RESID 166 (S): HA 4.300 4.300 4.194 0.106 RESID 166 (S): CA 61.200 61.200 61.659 -0.459 RESID 166 (S): CB 63.000 63.000 63.234 -0.234 RESID 166 (S): H 8.040 8.040 8.499 -0.459 RESID 167 (E): N 121.678 121.678 120.866 0.812 RESID 167 (E): HA 3.922 3.922 4.073 -0.151 RESID 167 (E): CA 62.800 62.800 59.174 3.626 RESID 167 (E): CB 31.100 31.100 29.514 1.586 RESID 167 (E): H 7.760 7.760 8.058 -0.298 RESID 168 (Q): N 121.147 121.147 119.725 1.422 RESID 168 (Q): HA 4.320 4.320 4.113 0.207 RESID 168 (Q): CA 55.300 55.300 59.016 -3.716 RESID 168 (Q): CB 28.200 28.200 28.831 -0.631 RESID 168 (Q): H 8.450 8.450 8.388 0.062 RESID 170 (R): CA 58.370 58.370 59.308 -0.938 RESID 170 (R): CB 28.900 28.900 30.109 -1.209 RESID 171 (E): N 117.960 117.960 120.136 -2.176 RESID 171 (E): HA 4.140 4.140 4.212 -0.072 RESID 171 (E): CA 57.300 57.300 59.249 -1.949 RESID 171 (E): CB 29.200 29.200 29.545 -0.345 RESID 171 (E): H 7.730 7.730 7.871 -0.141 RESID 172 (S): N 116.366 116.366 117.458 -1.092 RESID 172 (S): HA 4.270 4.270 4.180 0.090 RESID 172 (S): CA 58.000 58.000 62.385 -4.385 RESID 172 (S): CB 63.000 63.000 63.135 -0.135 RESID 172 (S): H 8.320 8.320 8.682 -0.362 RESID 173 (L): N 124.866 124.866 121.783 3.083 RESID 173 (L): HA 4.352 4.352 4.008 0.344 RESID 173 (L): CA 54.540 54.540 57.976 -3.436 RESID 173 (L): CB 41.400 41.400 41.514 -0.114 RESID 173 (L): H 8.260 8.260 7.610 0.650 RESID 174 (A): N 126.460 126.460 120.981 5.479 RESID 174 (A): HA 4.270 4.270 3.758 0.512 RESID 174 (A): CA 55.400 55.400 54.779 0.621 RESID 174 (A): CB 17.200 17.200 17.986 -0.786 RESID 174 (A): H 8.210 8.210 7.468 0.742 RESID 175 (Q): N 117.430 117.430 118.161 -0.731 RESID 175 (Q): HA 4.060 4.060 3.975 0.085 RESID 175 (Q): CA 58.600 58.600 58.285 0.315 RESID 175 (Q): CB 27.400 27.400 28.596 -1.196 RESID 175 (Q): H 8.450 8.450 7.788 0.662 RESID 176 (R): N 119.550 119.550 120.941 -1.391 RESID 176 (R): HA 4.180 4.180 3.902 0.278 RESID 176 (R): CA 56.900 56.900 60.015 -3.115 RESID 176 (R): CB 29.300 29.300 30.237 -0.937 RESID 176 (R): H 8.070 8.070 8.252 -0.182 RESID 177 (L): N 115.840 115.840 116.540 -0.700 RESID 177 (L): HA 4.180 4.180 3.913 0.267 RESID 177 (L): CA 56.900 56.900 58.037 -1.137 RESID 177 (L): CB 40.100 40.100 40.949 -0.849 RESID 177 (L): H 8.330 8.330 7.478 0.852 RESID 178 (A): N 121.220 121.220 121.350 -0.130 RESID 178 (A): HA 3.880 3.880 3.946 -0.066 RESID 178 (A): CA 54.600 54.600 54.739 -0.139 RESID 178 (A): CB 16.900 16.900 18.024 -1.125 RESID 178 (A): H 8.570 8.570 7.521 1.049 RESID 179 (E): N 118.490 118.490 120.105 -1.615 RESID 179 (E): HA 4.180 4.180 4.092 0.088 RESID 179 (E): CA 56.600 56.600 59.135 -2.535 RESID 179 (E): CB 29.000 29.000 29.706 -0.706 RESID 179 (E): H 7.680 7.680 7.999 -0.319 RESID 180 (L): N 117.730 117.730 118.615 -0.885 RESID 180 (L): HA 4.265 4.265 4.055 0.210 RESID 180 (L): CA 55.020 55.020 57.560 -2.540 RESID 180 (L): CB 41.100 41.100 41.812 -0.712 RESID 180 (L): H 7.680 7.680 7.706 -0.026 RESID 181 (K): N 117.400 117.400 119.034 -1.634 RESID 181 (K): HA 4.480 4.480 3.944 0.536 RESID 181 (K): CA 61.900 61.900 58.580 3.321 RESID 181 (K): CB 31.800 31.800 32.719 -0.919 RESID 181 (K): H 7.510 7.510 7.913 -0.403 RESID 182 (S): N 114.010 114.010 112.722 1.288 RESID 182 (S): HA 4.350 4.350 4.320 0.030 RESID 182 (S): CA 58.000 58.000 59.656 -1.656 RESID 182 (S): CB 63.300 63.300 64.024 -0.724 RESID 182 (S): H 7.920 7.920 7.689 0.231 RESID 183 (N): N 123.040 123.040 119.405 3.635 RESID 183 (N): HA 4.310 4.310 4.617 -0.307 RESID 183 (N): CA 55.115 55.115 53.191 1.924 RESID 183 (N): CB 37.838 37.838 38.113 -0.275 RESID 183 (N): H 8.250 8.250 7.908 0.342 RESID 184 (P): CA 63.180 63.180 64.467 -1.287 RESID 184 (P): CB 31.400 31.400 32.435 -1.035 RESID 185 (T): N 114.240 114.240 111.374 2.866 RESID 185 (T): HA 4.270 4.270 4.521 -0.251 RESID 185 (T): CA 61.200 61.200 61.025 0.175 RESID 185 (T): CB 69.100 69.100 70.849 -1.749 RESID 185 (T): H 8.150 8.150 7.625 0.525 RESID 186 (L): N 123.270 123.270 118.045 5.225 RESID 186 (L): HA 4.350 4.350 4.732 -0.382 RESID 186 (L): CA 55.000 55.000 54.352 0.648 RESID 186 (L): CB 41.000 41.000 44.613 -3.613 RESID 186 (L): H 8.430 8.430 7.984 0.446 RESID 187 (N): N 119.020 119.020 121.081 -2.061 RESID 187 (N): HA 4.530 4.530 4.726 -0.196 RESID 187 (N): CA 53.400 53.400 53.702 -0.301 RESID 187 (N): CB 37.900 37.900 38.966 -1.066 RESID 187 (N): H 8.370 8.370 8.545 -0.175 RESID 188 (E): N 123.270 123.270 124.346 -1.076 RESID 188 (E): HA 4.000 4.000 4.098 -0.098 RESID 188 (E): CA 61.700 61.700 58.930 2.770 RESID 188 (E): CB 32.100 32.100 30.262 1.838 RESID 188 (E): H 7.870 7.870 8.896 -1.026 RESID 189 (Y): N 122.210 122.210 114.741 7.469 RESID 189 (Y): HA 4.440 4.440 4.576 -0.136 RESID 189 (Y): CA 57.120 57.120 58.162 -1.042 RESID 189 (Y): CB 40.000 40.000 40.179 -0.179 RESID 189 (Y): H 8.590 8.590 8.034 0.556 RESID 190 (H): N 124.866 124.866 117.520 7.346 RESID 190 (H): HA 4.780 4.780 4.151 0.629 RESID 190 (H): CA 56.000 56.000 56.765 -0.765 RESID 190 (H): CB 29.400 29.400 29.649 -0.249 RESID 190 (H): H 8.420 8.420 8.215 0.205 RESID 191 (S): N 117.429 117.429 114.724 2.705 RESID 191 (S): HA 4.140 4.140 4.533 -0.393 RESID 191 (S): CA 58.140 58.140 59.113 -0.973 RESID 191 (S): CB 63.140 63.140 62.866 0.274 RESID 191 (S): H 8.270 8.270 8.027 0.243 RESID 192 (S): N 124.335 124.335 121.187 3.148 RESID 192 (S): HA 4.730 4.730 4.555 0.175 RESID 192 (S): CA 59.020 59.020 58.798 0.222 RESID 192 (S): CB 63.000 63.000 64.751 -1.750 RESID 192 (S): H 8.010 8.010 8.720 -0.710 RESID 193 (A): N 125.930 125.930 122.708 3.222 RESID 193 (A): HA 4.310 4.310 4.251 0.059 RESID 193 (A): CA 52.300 52.300 52.897 -0.597 RESID 193 (A): CB 18.000 18.000 19.795 -1.795 RESID 193 (A): H 8.100 8.100 8.278 -0.178 RESID 194 (K): N 126.460 126.460 121.805 4.655 RESID 194 (K): HA 4.220 4.220 4.130 0.090 RESID 194 (K): CA 56.600 56.600 57.706 -1.106 RESID 194 (K): CB 33.000 33.000 32.448 0.552 RESID 194 (K): H 7.860 7.860 8.323 -0.463 RESID 195 (S): N 117.429 117.429 116.724 0.705 RESID 195 (S): HA 4.430 4.430 4.162 0.268 RESID 195 (S): CA 58.499 58.499 59.717 -1.218 RESID 195 (S): CB 63.129 63.129 61.486 1.643 RESID 195 (S): H 8.240 8.240 8.886 -0.646 RESID 196 (H): N 122.440 122.440 118.277 4.163 RESID 196 (H): HA 4.222 4.222 4.259 -0.037 RESID 196 (H): CA 55.743 55.743 58.353 -2.610 RESID 196 (H): CB 28.566 28.566 29.634 -1.068 RESID 196 (H): H 8.044 8.044 8.662 -0.618 RESID 197 (L): N 117.429 117.429 119.881 -2.452 RESID 197 (L): HA 4.179 4.179 3.829 0.350 RESID 197 (L): CA 54.540 54.540 57.745 -3.205 RESID 197 (L): CB 40.040 40.040 41.585 -1.545 RESID 197 (L): H 8.044 8.044 8.320 -0.276 RESID 198 (K): N 117.430 117.430 119.050 -1.620 RESID 198 (K): HA 4.140 4.140 3.902 0.238 RESID 198 (K): CA 57.600 57.600 59.831 -2.232 RESID 198 (K): CB 32.000 32.000 31.685 0.315 RESID 198 (K): H 7.510 7.510 7.680 -0.170 RESID 199 (S): N 114.315 114.315 114.785 -0.470 RESID 199 (S): HA 4.310 4.310 4.187 0.123 RESID 199 (S): CA 62.000 62.000 61.586 0.414 RESID 199 (S): CB 63.600 63.600 63.038 0.562 RESID 199 (S): H 7.930 7.930 8.300 -0.370 RESID 200 (L): N 124.335 124.335 121.722 2.613 RESID 200 (L): HA 4.260 4.260 4.213 0.047 RESID 200 (L): CA 55.200 55.200 57.492 -2.292 RESID 200 (L): CB 41.200 41.200 41.825 -0.625 RESID 200 (L): H 8.170 8.170 7.344 0.826 RESID 201 (G): N 109.990 109.990 106.054 3.936 RESID 201 (G): CA 44.700 44.700 46.969 -2.269 RESID 201 (G): H 8.290 8.290 7.893 0.397 RESID 202 (E): N 126.460 126.460 120.698 5.762 RESID 202 (E): HA 4.220 4.220 4.198 0.022 RESID 202 (E): CA 56.600 56.600 58.142 -1.542 RESID 202 (E): CB 32.800 32.800 30.052 2.748 RESID 202 (E): H 7.750 7.750 7.782 -0.032 RESID 203 (K): CA 55.775 55.775 55.050 0.725 RESID 203 (K): CB 32.283 32.283 32.780 -0.497 RESID 204 (A): N 125.390 125.390 122.089 3.301 RESID 204 (A): HA 4.310 4.310 4.509 -0.199 RESID 204 (A): CA 52.000 52.000 51.017 0.983 RESID 204 (A): CB 18.400 18.400 21.181 -2.781 RESID 204 (A): H 8.180 8.180 7.246 0.934 RESID 205 (R): N 121.150 121.150 119.405 1.745 RESID 205 (R): HA 4.270 4.270 4.579 -0.309 RESID 205 (R): CA 56.384 56.384 53.980 2.404 RESID 205 (R): CB 29.193 29.193 30.618 -1.425 RESID 205 (R): H 8.350 8.350 8.464 -0.114 RESID 206 (P): CA 62.600 62.600 63.660 -1.060 RESID 206 (P): CB 31.400 31.400 30.235 1.165 RESID 207 (A): N 125.400 125.400 124.157 1.243 RESID 207 (A): HA 4.308 4.308 4.423 -0.115 RESID 207 (A): CA 51.700 51.700 52.870 -1.170 RESID 207 (A): CB 18.200 18.200 20.221 -2.021 RESID 207 (A): H 8.400 8.400 8.506 -0.106 RESID 208 (L): N 121.680 121.680 119.317 2.363 RESID 208 (L): HA 4.480 4.480 4.340 0.140 RESID 208 (L): CA 55.100 55.100 57.519 -2.419 RESID 208 (L): CB 41.200 41.200 41.904 -0.704 RESID 208 (L): H 8.180 8.180 7.530 0.650 RESID 209 (E): N 121.147 121.147 119.929 1.218 RESID 209 (E): HA 4.180 4.180 3.917 0.263 RESID 209 (E): CA 56.477 56.477 60.061 -3.584 RESID 209 (E): CB 29.250 29.250 29.316 -0.066 RESID 209 (E): H 8.380 8.380 8.458 -0.078 RESID 210 (D): N 121.147 121.147 118.432 2.715 RESID 210 (D): HA 4.260 4.260 4.520 -0.260 RESID 210 (D): CA 55.000 55.000 57.016 -2.016 RESID 210 (D): CB 37.200 37.200 40.809 -3.609 RESID 210 (D): H 8.280 8.280 7.895 0.385 RESID 211 (L): N 122.210 122.210 116.419 5.791 RESID 211 (L): HA 4.220 4.220 4.416 -0.196 RESID 211 (L): CA 57.400 57.400 56.767 0.633 RESID 211 (L): CB 39.430 39.430 41.308 -1.878 RESID 211 (L): H 8.640 8.640 7.315 1.325 RESID 212 (R): N 119.550 119.550 119.272 0.278 RESID 212 (R): HA 4.220 4.220 3.881 0.339 RESID 212 (R): CA 57.400 57.400 59.245 -1.845 RESID 212 (R): CB 29.600 29.600 30.040 -0.440 RESID 212 (R): H 7.910 7.910 8.449 -0.539 RESID 213 (H): CA 56.200 56.200 58.791 -2.591 RESID 213 (H): CB 31.900 31.900 30.450 1.450 RESID 214 (S): N 116.366 116.366 116.944 -0.578 RESID 214 (S): HA 4.265 4.265 4.505 -0.240 RESID 214 (S): CA 61.100 61.100 57.608 3.492 RESID 214 (S): CB 63.100 63.100 62.316 0.784 RESID 214 (S): H 8.140 8.140 7.761 0.379 RESID 215 (L): N 130.565 130.565 123.704 6.861 RESID 215 (L): HA 4.730 4.730 4.440 0.290 RESID 215 (L): CA 54.900 54.900 54.632 0.268 RESID 215 (L): CB 42.000 42.000 43.553 -1.554 RESID 215 (L): H 7.890 7.890 7.478 0.412 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.526 0.763 ----- RESID 4 (Q): -1.681 -0.362 ----- 0.844 -2.555 -0.124 RESID 5 (S): 4.849 0.675 ----- 0.522 -0.479 0.056 RESID 6 (Q): 1.119 ----- ----- -3.005 -0.124 0.235 RESID 7 (W): -0.223 -0.035 ----- -0.086 -0.106 -0.360 RESID 8 (D): 1.835 0.076 ----- -0.783 -1.688 0.830 RESID 9 (K): -0.003 -0.014 ----- -0.167 -0.619 0.545 RESID 10 (V): 2.570 -0.288 ----- -0.946 0.016 -1.005 RESID 11 (K): 3.077 0.056 ----- 0.148 -0.802 0.987 RESID 12 (D): -0.891 -0.321 ----- 0.044 -1.048 -0.019 RESID 13 (F): -2.130 0.341 ----- -1.427 0.798 0.030 RESID 14 (A): -0.492 0.052 ----- -0.275 -0.787 1.489 RESID 15 (N): 4.513 0.130 ----- 0.875 0.117 1.355 RESID 16 (V): -5.113 -0.067 ----- -3.224 0.100 0.403 RESID 17 (Y): -5.599 0.482 ----- -2.075 1.773 -0.247 RESID 18 (V): -5.650 0.893 ----- -2.953 -0.223 0.785 RESID 19 (D): 3.074 0.131 ----- -1.263 -2.289 0.710 RESID 20 (A): -4.376 -0.070 ----- -1.123 -0.266 -0.995 RESID 21 (V): 0.046 -0.121 ----- 0.635 -0.382 -0.341 RESID 22 (K): 0.557 0.138 ----- -0.044 -0.966 -0.004 RESID 23 (D): 1.972 0.042 ----- -0.973 -2.099 0.968 RESID 24 (S): 3.135 0.262 ----- 0.958 0.292 -0.259 RESID 25 (G): -2.571 ----- ----- -2.326 ----- -0.177 RESID 26 (R): 2.842 0.161 ----- -4.456 -1.615 0.397 RESID 27 (D): 3.785 -0.334 ----- 1.176 -1.286 0.163 RESID 28 (Y): -0.521 0.072 ----- -2.392 -0.485 -0.231 RESID 29 (V): 4.781 0.480 ----- 1.769 -0.497 0.009 RESID 30 (S): 1.203 -0.093 ----- -0.874 -0.670 1.294 RESID 31 (Q): -0.044 0.094 ----- -0.181 -0.783 0.357 RESID 32 (F): -2.286 0.110 ----- -0.420 -1.683 -0.339 RESID 33 (E): 4.219 1.207 ----- 0.440 0.197 0.474 RESID 34 (S): -3.552 0.070 ----- -2.332 0.395 0.521 RESID 35 (S): 1.502 0.317 ----- -3.774 1.677 -0.705 RESID 36 (S): -2.483 0.278 ----- -3.229 0.613 0.604 RESID 37 (L): -0.005 0.157 ----- -0.718 -0.596 0.886 RESID 38 (G): 3.880 ----- ----- -0.312 ----- -0.808 RESID 39 (Q): -1.464 0.044 ----- -1.322 0.357 0.519 RESID 40 (Q): -0.526 -0.101 ----- -1.033 0.316 -0.102 RESID 41 (L): -5.113 0.240 ----- -2.836 -0.266 0.017 RESID 42 (N): -1.630 0.046 ----- -2.793 -1.662 0.099 RESID 43 (L): -1.994 0.104 ----- -2.257 -0.208 1.519 RESID 44 (N): 2.554 -0.211 ----- -3.323 -2.253 0.827 RESID 45 (L): 1.927 -0.254 ----- -2.114 -0.481 1.288 RESID 46 (L): -2.402 0.066 ----- -2.900 -2.839 1.189 RESID 47 (E): 3.554 0.123 ----- -1.258 -0.220 -0.939 RESID 48 (N): -1.318 -0.389 ----- -2.116 0.070 0.134 RESID 49 (W): -1.191 -0.116 ----- -3.500 -0.984 0.486 RESID 50 (D): 6.052 0.262 ----- -1.794 -2.525 0.660 RESID 51 (T): 1.677 -0.036 ----- -0.955 0.549 -0.175 RESID 52 (L): 4.056 -0.783 ----- 0.865 -3.940 0.309 RESID 53 (G): 2.766 ----- ----- -0.624 ----- 0.091 RESID 54 (S): -3.628 0.295 ----- -1.925 -0.265 -0.375 RESID 55 (T): 2.225 -0.584 ----- 1.170 -1.222 0.234 RESID 56 (V): 7.913 -0.764 ----- 5.391 -1.616 0.059 RESID 57 (S): 1.051 -0.201 ----- 0.144 -0.895 -0.678 RESID 58 (Q): 13.761 -0.097 ----- -0.731 -0.263 -0.403 RESID 59 (L): 1.855 0.333 ----- -3.183 0.053 -0.253 RESID 60 (Q): 1.709 0.140 ----- -3.411 -0.418 -0.374 RESID 61 (E): 2.502 0.230 ----- -2.500 -0.735 -0.076 RESID 62 (R): 1.034 -0.052 ----- 0.852 -0.684 -0.586 RESID 63 (L): -1.970 0.040 ----- -1.159 -0.193 0.482 RESID 64 (G): -3.455 ----- ----- -3.920 ----- -1.076 RESID 65 (P): ----- ----- ----- -1.977 -0.092 ----- RESID 66 (L): 3.915 0.432 ----- -5.498 2.253 0.685 RESID 67 (T): -1.032 0.474 ----- -6.800 2.815 -0.224 RESID 68 (R): 0.052 0.267 ----- -0.746 -1.127 1.447 RESID 69 (D): -3.641 -0.098 ----- -2.338 -1.109 0.313 RESID 70 (F): 0.765 0.116 ----- 1.361 0.390 0.263 RESID 71 (W): -2.357 0.758 ----- -3.666 -0.679 -0.149 RESID 72 (D): 3.808 0.929 ----- -1.548 -0.480 0.552 RESID 73 (N): -1.150 -0.158 ----- -1.954 1.111 -0.006 RESID 74 (L): 3.279 -0.026 ----- -3.158 -0.862 -0.109 RESID 75 (E): 0.897 0.272 ----- -1.300 -0.650 0.279 RESID 76 (K): -0.977 -0.004 ----- -0.551 0.026 0.349 RESID 77 (E): -3.230 0.317 ----- -5.385 -1.087 0.510 RESID 78 (T): 7.872 0.500 ----- 1.652 0.777 -0.811 RESID 79 (D): -1.768 0.109 ----- 0.406 -1.426 1.118 RESID 80 (W): 1.743 -0.082 ----- -0.954 -3.425 -0.173 RESID 81 (V): 1.371 0.379 ----- -5.202 -1.747 -0.786 RESID 82 (R): -0.849 0.520 ----- -1.091 -0.327 -1.325 RESID 83 (Q): -0.230 0.258 ----- -2.842 0.314 0.329 RESID 84 (E): 0.269 0.121 ----- -0.900 -0.480 -0.436 RESID 85 (M): -3.139 0.300 ----- -4.147 0.832 0.405 RESID 86 (N): 2.524 0.085 ----- 0.058 -0.891 0.895 RESID 87 (K): -0.258 0.198 ----- -0.876 -1.245 -0.335 RESID 88 (D): 2.176 0.063 ----- -0.223 -1.112 -0.659 RESID 89 (L): 3.084 0.531 ----- -1.555 -1.143 1.426 RESID 90 (E): 1.871 -0.086 ----- 0.615 -1.060 0.409 RESID 91 (E): -0.937 -0.019 ----- -0.648 -1.333 -0.631 RESID 92 (V): 6.554 -0.119 ----- -0.351 -2.894 0.142 RESID 93 (K): 3.019 -0.418 ----- 1.266 -0.714 1.362 RESID 94 (Q): -0.442 -0.217 ----- -0.200 -0.659 -0.427 RESID 95 (K): -0.351 -0.043 ----- -0.806 -1.313 -0.089 RESID 96 (V): -5.793 0.239 ----- -3.794 -0.212 0.473 RESID 97 (Q): 2.827 0.140 ----- -0.558 -2.302 -0.840 RESID 98 (P): ----- ----- ----- 2.171 -1.500 ----- RESID 99 (Y): 2.713 0.263 ----- 0.237 1.392 -0.122 RESID 100 (L): 1.660 -0.597 ----- 4.318 -3.283 0.058 RESID 101 (D): -0.270 -1.002 ----- 4.012 -0.996 -0.078 RESID 102 (E): 0.595 0.247 ----- 0.295 2.539 -0.259 RESID 103 (F): 3.963 0.432 ----- -4.078 1.255 0.898 RESID 104 (Q): 4.080 0.218 ----- -3.419 0.925 -0.693 RESID 105 (K): -0.511 0.070 ----- -1.615 -0.208 -0.060 RESID 106 (K): -3.215 0.062 ----- -1.424 0.219 -0.303 RESID 107 (W): 0.087 -0.297 ----- -4.625 -0.853 0.617 RESID 108 (K): 1.671 0.555 ----- 0.472 -1.831 -0.667 RESID 109 (E): -0.070 -0.071 ----- -1.323 -0.709 0.187 RESID 110 (D): 2.030 -0.076 ----- 0.366 0.327 -0.079 RESID 111 (V): 4.338 ----- ----- 0.804 0.046 1.904 RESID 112 (E): 0.011 0.212 ----- -1.011 -1.569 0.287 RESID 113 (L): 2.356 0.644 ----- -3.818 0.374 0.370 RESID 114 (Y): 0.714 0.550 ----- -4.754 -0.710 -0.152 RESID 115 (R): 0.644 1.121 ----- -4.038 0.886 -0.247 RESID 116 (Q): -0.474 0.450 ----- -0.959 -0.162 0.677 RESID 117 (K): -0.864 0.353 ----- -1.691 0.588 0.369 RESID 118 (A): 2.955 0.421 ----- -1.032 -0.178 0.389 RESID 119 (S): 1.238 -0.570 ----- 1.656 -0.743 0.460 RESID 120 (P): ----- ----- ----- 0.192 -0.685 ----- RESID 121 (Q): -6.205 0.342 ----- -3.114 0.694 0.035 RESID 122 (G): 2.699 ----- ----- -1.969 ----- -0.474 RESID 123 (A): 0.024 0.378 ----- -2.456 -0.026 0.177 RESID 124 (E): 1.962 0.177 ----- -1.859 -0.090 0.865 RESID 125 (L): -0.021 0.201 ----- -2.753 0.007 -0.493 RESID 126 (Q): 4.126 0.101 ----- -1.804 -0.139 0.121 RESID 127 (E): -0.072 0.449 ----- -1.706 -1.421 0.364 RESID 128 (S): 2.075 -0.137 ----- -3.217 0.873 0.250 RESID 129 (A): 9.894 ----- ----- -0.640 -0.418 0.095 RESID 130 (R): 2.940 -0.150 ----- -0.449 -0.626 0.779 RESID 131 (Q): -0.906 0.324 ----- -0.825 1.359 -0.485 RESID 132 (K): 3.149 -0.204 ----- -0.101 -1.241 -0.675 RESID 133 (L): 2.162 -0.172 ----- -0.570 -0.397 0.448 RESID 134 (Q): 3.116 -0.143 ----- 0.844 3.127 -0.119 RESID 135 (E): 3.726 0.110 ----- -0.616 -0.423 -0.118 RESID 136 (L): 0.636 0.373 ----- -0.847 0.018 -0.306 RESID 137 (Q): 2.089 -0.275 ----- 0.777 -2.168 -0.180 RESID 138 (G): 2.652 ----- ----- -0.809 ----- -0.146 RESID 139 (R): -4.692 -0.298 ----- 0.089 -2.100 0.091 RESID 140 (L): 7.809 -0.048 ----- 0.770 -0.036 -0.444 RESID 141 (S): 2.327 -0.011 ----- -1.374 0.265 0.753 RESID 142 (P): ----- ----- ----- 0.243 -0.160 ----- RESID 143 (V): 2.337 -0.148 ----- 1.110 0.946 0.170 RESID 144 (A): 3.189 0.367 ----- -1.134 0.241 0.330 RESID 145 (E): 1.400 -0.002 ----- -0.433 -0.434 0.681 RESID 146 (E): -0.206 -0.136 ----- -0.487 -0.502 -0.024 RESID 147 (F): -4.247 0.264 ----- -2.357 1.651 -0.571 RESID 148 (R): 0.279 0.005 ----- -1.287 0.381 -0.094 RESID 149 (D): -1.231 -0.067 ----- -3.190 0.211 -0.196 RESID 150 (R): 7.425 -0.007 ----- -1.240 0.543 -0.157 RESID 152 (R): ----- ----- ----- -4.282 -0.430 ----- RESID 153 (T): 3.371 0.423 ----- -5.241 0.862 -0.004 RESID 154 (H): 5.790 0.178 ----- -1.677 0.753 -0.265 RESID 155 (V): 2.645 0.477 ----- -3.237 0.850 0.543 RESID 156 (D): -0.012 0.168 ----- -0.587 -0.797 -0.579 RESID 157 (S): 0.256 0.085 ----- 0.045 -0.784 0.829 RESID 158 (L): -0.157 0.208 ----- -1.073 -0.930 0.165 RESID 159 (R): 2.881 0.453 ----- -2.670 -1.255 0.487 RESID 160 (T): -0.111 -0.199 ----- -0.701 0.473 0.752 RESID 161 (Q): 3.785 -0.145 ----- -1.963 -2.987 0.154 RESID 162 (L): -5.329 -0.245 ----- 0.441 0.088 0.093 RESID 163 (A): -1.100 0.197 ----- -0.640 -1.067 -0.875 RESID 164 (P): ----- ----- ----- -2.768 0.065 ----- RESID 165 (H): 2.832 0.219 ----- -4.319 -1.210 0.233 RESID 166 (S): 1.077 0.106 ----- -0.459 -0.234 -0.459 RESID 167 (E): 0.812 -0.151 ----- 3.626 1.586 -0.298 RESID 168 (Q): 1.422 0.207 ----- -3.716 -0.631 0.062 RESID 170 (R): ----- ----- ----- -0.938 -1.209 ----- RESID 171 (E): -2.176 -0.072 ----- -1.949 -0.345 -0.141 RESID 172 (S): -1.092 0.090 ----- -4.385 -0.135 -0.362 RESID 173 (L): 3.083 0.344 ----- -3.436 -0.114 0.650 RESID 174 (A): 5.479 0.512 ----- 0.621 -0.786 0.742 RESID 175 (Q): -0.731 0.085 ----- 0.315 -1.196 0.662 RESID 176 (R): -1.391 0.278 ----- -3.115 -0.937 -0.182 RESID 177 (L): -0.700 0.267 ----- -1.137 -0.849 0.852 RESID 178 (A): -0.130 -0.066 ----- -0.139 -1.125 1.049 RESID 179 (E): -1.615 0.088 ----- -2.535 -0.706 -0.319 RESID 180 (L): -0.885 0.210 ----- -2.540 -0.712 -0.026 RESID 181 (K): -1.634 0.536 ----- 3.321 -0.919 -0.403 RESID 182 (S): 1.288 0.030 ----- -1.656 -0.724 0.231 RESID 183 (N): 3.635 -0.307 ----- 1.924 -0.275 0.342 RESID 184 (P): ----- ----- ----- -1.287 -1.035 ----- RESID 185 (T): 2.866 -0.251 ----- 0.175 -1.749 0.525 RESID 186 (L): 5.225 -0.382 ----- 0.648 -3.613 0.446 RESID 187 (N): -2.061 -0.196 ----- -0.301 -1.066 -0.175 RESID 188 (E): -1.076 -0.098 ----- 2.770 1.838 -1.026 RESID 189 (Y): 7.469 -0.136 ----- -1.042 -0.179 0.556 RESID 190 (H): 7.346 0.629 ----- -0.765 -0.249 0.205 RESID 191 (S): 2.705 -0.393 ----- -0.973 0.274 0.243 RESID 192 (S): 3.148 0.175 ----- 0.222 -1.750 -0.710 RESID 193 (A): 3.222 0.059 ----- -0.597 -1.795 -0.178 RESID 194 (K): 4.655 0.090 ----- -1.106 0.552 -0.463 RESID 195 (S): 0.705 0.268 ----- -1.218 1.643 -0.646 RESID 196 (H): 4.163 -0.037 ----- -2.610 -1.068 -0.618 RESID 197 (L): -2.452 0.350 ----- -3.205 -1.545 -0.276 RESID 198 (K): -1.620 0.238 ----- -2.232 0.315 -0.170 RESID 199 (S): -0.470 0.123 ----- 0.414 0.562 -0.370 RESID 200 (L): 2.613 0.047 ----- -2.292 -0.625 0.826 RESID 201 (G): 3.936 ----- ----- -2.269 ----- 0.397 RESID 202 (E): 5.762 0.022 ----- -1.542 2.748 -0.032 RESID 203 (K): ----- ----- ----- 0.725 -0.497 ----- RESID 204 (A): 3.301 -0.199 ----- 0.983 -2.781 0.934 RESID 205 (R): 1.745 -0.309 ----- 2.404 -1.425 -0.114 RESID 206 (P): ----- ----- ----- -1.060 1.165 ----- RESID 207 (A): 1.243 -0.115 ----- -1.170 -2.021 -0.106 RESID 208 (L): 2.363 0.140 ----- -2.419 -0.704 0.650 RESID 209 (E): 1.218 0.263 ----- -3.584 -0.066 -0.078 RESID 210 (D): 2.715 -0.260 ----- -2.016 -3.609 0.385 RESID 211 (L): 5.791 -0.196 ----- 0.633 -1.878 1.325 RESID 212 (R): 0.278 0.339 ----- -1.845 -0.440 -0.539 RESID 213 (H): ----- ----- ----- -2.591 1.450 ----- RESID 214 (S): -0.578 -0.240 ----- 3.492 0.784 0.379 RESID 215 (L): 6.861 0.290 ----- 0.268 -1.554 0.412 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 200 Average Difference: -1.129 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 204 Average Difference: -0.085 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.213 ppm Count: 212 Average Difference: 1.135 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 205 Average Difference: 0.468 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 200 Average Difference: -0.121 +/- 0.579 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 122.952 -1.274 RESID 2 (E): HA 4.488 4.488 4.439 0.049 RESID 2 (E): CA 56.418 56.418 55.828 0.590 RESID 2 (E): CB 29.014 29.014 30.086 -1.072 RESID 2 (E): H 8.276 8.276 8.371 -0.095 RESID 3 (P): CA 62.923 62.923 62.914 0.009 RESID 3 (P): CB 31.547 31.547 32.831 -1.284 RESID 4 (Q): N 121.147 121.147 119.749 1.398 RESID 4 (Q): HA 4.349 4.349 4.244 0.105 RESID 4 (Q): CA 55.450 55.450 58.131 -2.681 RESID 4 (Q): CB 28.854 28.854 28.669 0.185 RESID 4 (Q): H 8.500 8.500 8.603 -0.103 RESID 5 (S): N 117.429 117.429 109.963 7.466 RESID 5 (S): HA 4.329 4.329 3.479 0.850 RESID 5 (S): CA 58.100 58.100 57.459 0.641 RESID 5 (S): CB 63.485 63.485 63.184 0.301 RESID 5 (S): H 8.370 8.370 7.868 0.502 RESID 6 (Q): N 123.803 123.803 120.426 3.377 RESID 6 (Q): CA 56.330 56.330 58.337 -2.007 RESID 6 (Q): CB 28.800 28.800 28.639 0.161 RESID 6 (Q): H 8.620 8.620 8.679 -0.059 RESID 7 (W): N 119.022 119.022 118.802 0.220 RESID 7 (W): HA 4.394 4.394 4.462 -0.068 RESID 7 (W): CA 59.800 59.800 59.575 0.225 RESID 7 (W): CB 27.800 27.800 28.210 -0.411 RESID 7 (W): H 7.970 7.970 8.385 -0.415 RESID 8 (D): N 121.678 121.678 120.353 1.325 RESID 8 (D): HA 4.409 4.409 4.290 0.119 RESID 8 (D): CA 56.912 56.912 57.116 -0.204 RESID 8 (D): CB 38.400 38.400 39.971 -1.571 RESID 8 (D): H 8.440 8.440 6.924 1.516 RESID 9 (K): N 120.616 120.616 120.711 -0.095 RESID 9 (K): HA 4.090 4.090 4.150 -0.060 RESID 9 (K): CA 58.277 58.277 58.638 -0.361 RESID 9 (K): CB 31.550 31.550 32.068 -0.518 RESID 9 (K): H 7.830 7.830 7.304 0.526 RESID 10 (V): N 118.491 118.491 115.429 3.062 RESID 10 (V): HA 3.830 3.830 4.309 -0.479 RESID 10 (V): CA 65.630 65.630 66.476 -0.846 RESID 10 (V): CB 31.300 31.300 31.371 -0.071 RESID 10 (V): H 7.160 7.160 8.096 -0.936 RESID 11 (K): N 122.210 122.210 119.456 2.754 RESID 11 (K): HA 3.880 3.880 3.954 -0.074 RESID 11 (K): CA 59.460 59.460 59.216 0.244 RESID 11 (K): CB 31.200 31.200 32.152 -0.952 RESID 11 (K): H 8.660 8.660 7.689 0.971 RESID 12 (D): N 119.553 119.553 120.694 -1.141 RESID 12 (D): HA 4.140 4.140 4.507 -0.367 RESID 12 (D): CA 57.381 57.381 57.344 0.037 RESID 12 (D): CB 39.800 39.800 40.956 -1.156 RESID 12 (D): H 7.790 7.790 7.760 0.030 RESID 13 (F): N 116.500 116.500 118.550 -2.050 RESID 13 (F): HA 4.690 4.690 4.150 0.540 RESID 13 (F): CA 58.662 58.662 60.481 -1.819 RESID 13 (F): CB 38.700 38.700 37.972 0.728 RESID 13 (F): H 7.680 7.680 7.709 -0.029 RESID 14 (A): N 122.209 122.209 122.530 -0.321 RESID 14 (A): HA 4.008 4.008 3.616 0.392 RESID 14 (A): CA 54.550 54.550 54.728 -0.178 RESID 14 (A): CB 17.250 17.250 18.023 -0.773 RESID 14 (A): H 8.760 8.760 7.211 1.549 RESID 15 (N): N 119.553 119.553 115.518 4.035 RESID 15 (N): HA 4.520 4.520 4.409 0.111 RESID 15 (N): CA 56.084 56.084 55.028 1.056 RESID 15 (N): CB 38.544 38.544 38.602 -0.058 RESID 15 (N): H 8.930 8.930 7.602 1.328 RESID 16 (V): N 116.897 116.897 121.870 -4.973 RESID 16 (V): HA 3.590 3.590 3.588 0.002 RESID 16 (V): CA 64.600 64.600 67.700 -3.099 RESID 16 (V): CB 31.800 31.800 31.636 0.164 RESID 16 (V): H 7.870 7.870 7.464 0.406 RESID 17 (Y): N 112.116 112.116 117.185 -5.069 RESID 17 (Y): HA 4.751 4.751 4.357 0.394 RESID 17 (Y): CA 59.040 59.040 60.534 -1.494 RESID 17 (Y): CB 39.060 39.060 37.151 1.909 RESID 17 (Y): H 8.000 8.000 8.162 -0.162 RESID 18 (V): N 114.241 114.241 120.776 -6.535 RESID 18 (V): HA 4.220 4.220 3.341 0.879 RESID 18 (V): CA 63.520 63.520 66.670 -3.150 RESID 18 (V): CB 31.128 31.128 31.326 -0.198 RESID 18 (V): H 7.600 7.600 6.783 0.817 RESID 19 (D): N 123.272 123.272 120.035 3.237 RESID 19 (D): HA 4.523 4.523 4.325 0.198 RESID 19 (D): CA 56.445 56.445 57.757 -1.312 RESID 19 (D): CB 38.700 38.700 40.827 -2.127 RESID 19 (D): H 8.890 8.890 8.129 0.761 RESID 20 (A): N 118.491 118.491 122.558 -4.067 RESID 20 (A): HA 4.230 4.230 4.233 -0.003 RESID 20 (A): CA 54.100 54.100 55.194 -1.095 RESID 20 (A): CB 18.760 18.760 18.926 -0.166 RESID 20 (A): H 6.630 6.630 7.406 -0.776 RESID 21 (V): N 116.897 116.897 115.581 1.316 RESID 21 (V): HA 3.664 3.664 3.686 -0.022 RESID 21 (V): CA 66.200 66.200 65.206 0.994 RESID 21 (V): CB 30.460 30.460 31.298 -0.838 RESID 21 (V): H 7.410 7.410 7.608 -0.198 RESID 22 (K): N 121.147 121.147 119.552 1.595 RESID 22 (K): HA 4.222 4.222 4.028 0.194 RESID 22 (K): CA 59.300 59.300 59.560 -0.260 RESID 22 (K): CB 31.100 31.100 31.943 -0.843 RESID 22 (K): H 8.180 8.180 8.351 -0.171 RESID 23 (D): N 121.278 121.278 118.367 2.911 RESID 23 (D): HA 4.566 4.566 4.501 0.065 RESID 23 (D): CA 56.300 56.300 56.886 -0.586 RESID 23 (D): CB 38.800 38.800 40.657 -1.857 RESID 23 (D): H 8.860 8.860 7.617 1.243 RESID 24 (S): N 118.491 118.491 114.264 4.227 RESID 24 (S): HA 4.132 4.132 3.965 0.167 RESID 24 (S): CA 61.600 61.600 61.113 0.487 RESID 24 (S): CB 62.442 62.442 62.474 -0.032 RESID 24 (S): H 7.950 7.950 7.922 0.028 RESID 25 (G): N 108.377 108.377 110.930 -2.553 RESID 25 (G): CA 44.400 44.400 46.839 -2.439 RESID 25 (G): H 7.560 7.560 7.864 -0.304 RESID 26 (R): N 124.240 124.240 121.475 2.765 RESID 26 (R): HA 4.303 4.303 4.160 0.143 RESID 26 (R): CA 54.000 54.000 58.464 -4.464 RESID 26 (R): CB 28.240 28.240 30.051 -1.811 RESID 26 (R): H 8.200 8.200 7.773 0.427 RESID 27 (D): N 121.678 121.678 119.211 2.467 RESID 27 (D): HA 4.211 4.211 4.573 -0.362 RESID 27 (D): CA 58.380 58.380 57.782 0.598 RESID 27 (D): CB 40.400 40.400 41.382 -0.982 RESID 27 (D): H 7.880 7.880 7.755 0.125 RESID 28 (Y): N 121.440 121.440 122.115 -0.675 RESID 28 (Y): HA 4.480 4.480 4.883 -0.403 RESID 28 (Y): CA 57.800 57.800 60.085 -2.285 RESID 28 (Y): CB 38.322 38.322 38.926 -0.604 RESID 28 (Y): H 8.020 8.020 8.296 -0.276 RESID 29 (V): N 123.272 123.272 118.486 4.786 RESID 29 (V): HA 4.040 4.040 3.545 0.495 RESID 29 (V): CA 66.400 66.400 64.647 1.753 RESID 29 (V): CB 30.500 30.500 30.994 -0.494 RESID 29 (V): H 8.280 8.280 8.086 0.194 RESID 30 (S): N 117.429 117.429 116.007 1.422 RESID 30 (S): HA 4.000 4.000 4.056 -0.056 RESID 30 (S): CA 61.070 61.070 61.501 -0.431 RESID 30 (S): CB 62.000 62.000 62.863 -0.863 RESID 30 (S): H 8.930 8.930 7.603 1.327 RESID 31 (Q): N 121.147 121.147 121.239 -0.092 RESID 31 (Q): HA 4.136 4.136 4.026 0.110 RESID 31 (Q): CA 58.210 58.210 58.692 -0.482 RESID 31 (Q): CB 27.600 27.600 28.509 -0.909 RESID 31 (Q): H 7.740 7.740 7.547 0.193 RESID 32 (F): N 117.429 117.429 119.809 -2.380 RESID 32 (F): HA 4.020 4.020 3.988 0.032 RESID 32 (F): CA 60.600 60.600 61.378 -0.778 RESID 32 (F): CB 36.896 36.896 38.740 -1.844 RESID 32 (F): H 7.200 7.200 7.615 -0.415 RESID 33 (E): N 122.210 122.210 118.742 3.468 RESID 33 (E): HA 4.769 4.769 3.521 1.248 RESID 33 (E): CA 59.220 59.220 58.759 0.461 RESID 33 (E): CB 29.240 29.240 28.969 0.271 RESID 33 (E): H 8.160 8.160 7.738 0.422 RESID 34 (S): N 109.991 109.991 113.825 -3.834 RESID 34 (S): HA 4.309 4.309 4.234 0.075 RESID 34 (S): CA 58.240 58.240 60.459 -2.219 RESID 34 (S): CB 63.260 63.260 62.812 0.448 RESID 34 (S): H 7.890 7.890 7.727 0.163 RESID 35 (S): N 120.085 120.085 118.398 1.687 RESID 35 (S): HA 4.354 4.354 4.100 0.254 RESID 35 (S): CA 58.100 58.100 61.726 -3.626 RESID 35 (S): CB 64.398 64.398 62.783 1.615 RESID 35 (S): H 7.420 7.420 7.999 -0.579 RESID 36 (S): N 116.130 116.130 118.698 -2.568 RESID 36 (S): HA 4.350 4.350 4.061 0.289 RESID 36 (S): CA 58.600 58.600 61.853 -3.253 RESID 36 (S): CB 63.370 63.370 62.797 0.573 RESID 36 (S): H 8.100 8.100 7.506 0.594 RESID 37 (L): N 121.678 121.678 121.519 0.159 RESID 37 (L): HA 4.222 4.222 4.058 0.164 RESID 37 (L): CA 56.400 56.400 57.044 -0.644 RESID 37 (L): CB 41.200 41.200 41.802 -0.602 RESID 37 (L): H 8.290 8.290 7.386 0.904 RESID 38 (G): N 108.400 108.400 104.615 3.785 RESID 38 (G): CA 46.220 46.220 46.464 -0.244 RESID 38 (G): H 7.280 7.280 8.032 -0.752 RESID 39 (Q): N 120.920 120.920 122.480 -1.560 RESID 39 (Q): HA 4.092 4.092 3.944 0.148 RESID 39 (Q): CA 57.423 57.423 58.738 -1.315 RESID 39 (Q): CB 28.847 28.847 28.365 0.482 RESID 39 (Q): H 8.360 8.360 7.809 0.551 RESID 40 (Q): N 118.648 118.648 118.804 -0.156 RESID 40 (Q): HA 4.040 4.040 4.038 0.002 RESID 40 (Q): CA 57.471 57.471 58.291 -0.820 RESID 40 (Q): CB 28.777 28.777 28.317 0.460 RESID 40 (Q): H 7.630 7.630 7.658 -0.028 RESID 41 (L): N 116.800 116.800 121.998 -5.198 RESID 41 (L): HA 4.222 4.222 3.974 0.248 RESID 41 (L): CA 55.400 55.400 58.169 -2.769 RESID 41 (L): CB 41.754 41.754 42.089 -0.335 RESID 41 (L): H 8.010 8.010 7.780 0.230 RESID 42 (N): N 115.840 115.840 117.356 -1.516 RESID 42 (N): HA 4.485 4.485 4.373 0.112 RESID 42 (N): CA 53.500 53.500 56.263 -2.763 RESID 42 (N): CB 37.000 37.000 38.638 -1.638 RESID 42 (N): H 7.840 7.840 7.813 0.027 RESID 43 (L): N 118.490 118.490 120.720 -2.230 RESID 43 (L): HA 4.480 4.480 4.052 0.428 RESID 43 (L): CA 55.502 55.502 57.360 -1.858 RESID 43 (L): CB 41.200 41.200 41.060 0.140 RESID 43 (L): H 9.670 9.670 7.867 1.802 RESID 44 (N): N 119.553 119.553 117.666 1.887 RESID 44 (N): HA 4.520 4.520 4.423 0.097 RESID 44 (N): CA 52.770 52.770 56.744 -3.974 RESID 44 (N): CB 36.200 36.200 38.410 -2.210 RESID 44 (N): H 8.950 8.950 8.006 0.944 RESID 45 (L): N 119.553 119.553 117.834 1.719 RESID 45 (L): HA 4.048 4.048 4.183 -0.135 RESID 45 (L): CA 55.569 55.569 57.656 -2.087 RESID 45 (L): CB 41.250 41.250 41.495 -0.245 RESID 45 (L): H 8.970 8.970 7.444 1.526 RESID 46 (L): N 116.900 116.900 119.175 -2.275 RESID 46 (L): HA 4.351 4.351 4.213 0.138 RESID 46 (L): CA 54.684 54.684 57.791 -3.107 RESID 46 (L): CB 39.800 39.800 42.232 -2.432 RESID 46 (L): H 8.450 8.450 7.218 1.232 RESID 47 (E): N 122.741 122.741 118.709 4.032 RESID 47 (E): HA 4.018 4.018 3.957 0.061 RESID 47 (E): CA 58.280 58.280 59.508 -1.228 RESID 47 (E): CB 28.800 28.800 29.198 -0.398 RESID 47 (E): H 7.490 7.490 8.274 -0.784 RESID 48 (N): N 117.200 117.200 118.662 -1.462 RESID 48 (N): HA 4.300 4.300 4.590 -0.290 RESID 48 (N): CA 53.550 53.550 55.684 -2.134 RESID 48 (N): CB 38.490 38.490 38.658 -0.168 RESID 48 (N): H 8.450 8.450 8.499 -0.049 RESID 49 (W): N 119.320 119.320 119.679 -0.359 RESID 49 (W): HA 4.300 4.300 4.431 -0.131 RESID 49 (W): CA 56.200 56.200 59.117 -2.917 RESID 49 (W): CB 27.800 27.800 29.666 -1.866 RESID 49 (W): H 8.050 8.050 7.484 0.566 RESID 50 (D): N 124.860 124.860 117.047 7.813 RESID 50 (D): HA 4.690 4.690 4.703 -0.013 RESID 50 (D): CA 54.180 54.180 55.307 -1.127 RESID 50 (D): CB 40.318 40.318 42.880 -2.562 RESID 50 (D): H 8.470 8.470 7.589 0.881 RESID 51 (T): N 114.240 114.240 114.176 0.064 RESID 51 (T): HA 4.250 4.250 4.435 -0.185 RESID 51 (T): CA 61.800 61.800 61.331 0.469 RESID 51 (T): CB 69.000 69.000 69.555 -0.555 RESID 51 (T): H 7.920 7.920 8.172 -0.252 RESID 52 (L): N 124.335 124.335 128.521 -4.186 RESID 52 (L): HA 4.261 4.261 4.267 -0.006 RESID 52 (L): CA 54.800 54.800 56.092 -1.292 RESID 52 (L): CB 41.200 41.200 42.114 -0.914 RESID 52 (L): H 8.000 8.000 8.712 -0.712 RESID 53 (G): N 109.991 109.991 111.146 -1.155 RESID 53 (G): CA 44.700 44.700 45.026 -0.326 RESID 53 (G): H 8.450 8.450 8.367 0.083 RESID 54 (S): N 113.710 113.710 114.855 -1.145 RESID 54 (S): HA 4.480 4.480 4.126 0.354 RESID 54 (S): CA 57.300 57.300 59.366 -2.066 RESID 54 (S): CB 63.100 63.100 63.851 -0.751 RESID 54 (S): H 8.060 8.060 7.950 0.110 RESID 55 (T): N 116.897 116.897 113.620 3.277 RESID 55 (T): HA 4.044 4.044 4.331 -0.287 RESID 55 (T): CA 61.700 61.700 62.713 -1.013 RESID 55 (T): CB 69.800 69.800 70.064 -0.264 RESID 55 (T): H 8.210 8.210 8.269 -0.059 RESID 56 (V): N 123.300 123.300 118.616 4.684 RESID 56 (V): HA 3.793 3.793 3.783 0.010 RESID 56 (V): CA 66.384 66.384 63.709 2.675 RESID 56 (V): CB 30.268 30.268 30.355 -0.087 RESID 56 (V): H 8.280 8.280 7.945 0.335 RESID 57 (S): N 117.429 117.429 114.195 3.234 RESID 57 (S): HA 4.136 4.136 4.444 -0.308 RESID 57 (S): CA 61.100 61.100 59.794 1.306 RESID 57 (S): CB 62.800 62.800 63.952 -1.152 RESID 57 (S): H 7.850 7.850 8.365 -0.515 RESID 58 (Q): N 128.580 128.580 118.129 10.451 RESID 58 (Q): HA 4.260 4.260 4.420 -0.160 RESID 58 (Q): CA 56.642 56.642 56.637 0.005 RESID 58 (Q): CB 29.023 29.023 28.893 0.130 RESID 58 (Q): H 7.990 7.990 8.107 -0.117 RESID 59 (L): N 122.210 122.210 120.272 1.938 RESID 59 (L): HA 4.310 4.310 3.882 0.428 RESID 59 (L): CA 55.300 55.300 58.660 -3.360 RESID 59 (L): CB 41.160 41.160 40.881 0.279 RESID 59 (L): H 8.050 8.050 8.083 -0.033 RESID 60 (Q): N 120.085 120.085 118.837 1.248 RESID 60 (Q): HA 4.222 4.222 4.157 0.065 RESID 60 (Q): CA 55.960 55.960 59.140 -3.180 RESID 60 (Q): CB 27.900 27.900 27.944 -0.044 RESID 60 (Q): H 8.210 8.210 8.576 -0.366 RESID 61 (E): N 120.920 120.920 118.400 2.520 RESID 61 (E): HA 4.216 4.216 3.990 0.226 RESID 61 (E): CA 56.900 56.900 59.407 -2.507 RESID 61 (E): CB 28.500 28.500 29.261 -0.761 RESID 61 (E): H 8.590 8.590 8.660 -0.070 RESID 62 (R): N 118.833 118.833 117.828 1.005 RESID 62 (R): HA 4.161 4.161 4.207 -0.046 RESID 62 (R): CA 58.030 58.030 58.031 -0.001 RESID 62 (R): CB 29.400 29.400 30.281 -0.881 RESID 62 (R): H 7.680 7.680 8.233 -0.553 RESID 63 (L): N 118.790 118.790 120.715 -1.925 RESID 63 (L): HA 4.100 4.100 4.056 0.044 RESID 63 (L): CA 56.360 56.360 57.502 -1.143 RESID 63 (L): CB 41.130 41.130 41.347 -0.217 RESID 63 (L): H 8.320 8.320 7.753 0.567 RESID 64 (G): N 104.679 104.679 108.076 -3.397 RESID 64 (G): CA 44.145 44.145 48.051 -3.906 RESID 64 (G): H 7.220 7.220 8.339 -1.119 RESID 65 (P): CA 62.817 62.817 64.824 -2.007 RESID 65 (P): CB 31.290 31.290 31.408 -0.118 RESID 66 (L): N 124.866 124.866 120.846 4.020 RESID 66 (L): HA 4.609 4.609 4.265 0.344 RESID 66 (L): CA 52.900 52.900 58.650 -5.750 RESID 66 (L): CB 43.200 43.200 40.987 2.213 RESID 66 (L): H 8.550 8.550 7.983 0.567 RESID 67 (T): N 112.116 112.116 113.054 -0.938 RESID 67 (T): HA 4.824 4.824 4.451 0.373 RESID 67 (T): CA 59.240 59.240 66.077 -6.837 RESID 67 (T): CB 71.550 71.550 69.010 2.540 RESID 67 (T): H 7.650 7.650 7.878 -0.228 RESID 68 (R): N 120.085 120.085 119.814 0.271 RESID 68 (R): HA 4.230 4.230 4.004 0.226 RESID 68 (R): CA 58.600 58.600 59.159 -0.559 RESID 68 (R): CB 28.900 28.900 29.878 -0.978 RESID 68 (R): H 8.950 8.950 7.533 1.417 RESID 69 (D): N 116.366 116.366 120.060 -3.694 RESID 69 (D): HA 4.249 4.249 4.375 -0.126 RESID 69 (D): CA 56.100 56.100 58.402 -2.302 RESID 69 (D): CB 39.550 39.550 40.723 -1.173 RESID 69 (D): H 8.100 8.100 7.816 0.284 RESID 70 (F): N 119.553 119.553 118.817 0.736 RESID 70 (F): HA 4.090 4.090 3.860 0.230 RESID 70 (F): CA 60.700 60.700 59.262 1.438 RESID 70 (F): CB 38.100 38.100 37.648 0.452 RESID 70 (F): H 7.420 7.420 7.229 0.191 RESID 71 (W): N 120.085 120.085 122.514 -2.429 RESID 71 (W): HA 4.044 4.044 3.265 0.779 RESID 71 (W): CA 58.100 58.100 61.658 -3.558 RESID 71 (W): CB 28.100 28.100 28.727 -0.627 RESID 71 (W): H 6.950 6.950 7.105 -0.155 RESID 72 (D): N 121.450 121.450 117.555 3.895 RESID 72 (D): HA 4.310 4.310 3.389 0.921 RESID 72 (D): CA 55.350 55.350 56.905 -1.555 RESID 72 (D): CB 40.000 40.000 40.461 -0.461 RESID 72 (D): H 8.350 8.350 7.754 0.596 RESID 73 (N): N 117.200 117.200 118.394 -1.194 RESID 73 (N): HA 4.220 4.220 4.361 -0.141 RESID 73 (N): CA 54.500 54.500 56.604 -2.104 RESID 73 (N): CB 40.000 40.000 38.875 1.125 RESID 73 (N): H 7.700 7.700 7.644 0.056 RESID 74 (L): N 123.600 123.600 120.000 3.600 RESID 74 (L): HA 4.350 4.350 4.396 -0.046 RESID 74 (L): CA 54.700 54.700 57.730 -3.030 RESID 74 (L): CB 41.400 41.400 42.217 -0.817 RESID 74 (L): H 8.330 8.330 8.413 -0.083 RESID 75 (E): N 121.400 121.400 120.614 0.786 RESID 75 (E): HA 4.000 4.000 3.794 0.206 RESID 75 (E): CA 58.200 58.200 59.139 -0.939 RESID 75 (E): CB 28.400 28.400 28.759 -0.359 RESID 75 (E): H 8.600 8.600 8.229 0.371 RESID 76 (K): N 118.000 118.000 118.810 -0.810 RESID 76 (K): HA 4.117 4.117 4.125 -0.008 RESID 76 (K): CA 58.400 58.400 58.817 -0.417 RESID 76 (K): CB 32.480 32.480 32.485 -0.005 RESID 76 (K): H 7.690 7.690 7.372 0.318 RESID 77 (E): N 115.835 115.835 119.099 -3.264 RESID 77 (E): HA 4.310 4.310 3.989 0.321 RESID 77 (E): CA 54.785 54.785 60.177 -5.392 RESID 77 (E): CB 28.355 28.355 29.435 -1.080 RESID 77 (E): H 8.290 8.290 7.827 0.463 RESID 78 (T): N 120.300 120.300 112.343 7.957 RESID 78 (T): HA 4.410 4.410 3.910 0.500 RESID 78 (T): CA 68.100 68.100 66.449 1.651 RESID 78 (T): CB 69.451 69.451 68.670 0.781 RESID 78 (T): H 7.490 7.490 8.273 -0.783 RESID 79 (D): N 120.085 120.085 121.815 -1.730 RESID 79 (D): HA 4.480 4.480 4.368 0.112 RESID 79 (D): CA 57.426 57.426 56.873 0.553 RESID 79 (D): CB 39.240 39.240 40.570 -1.330 RESID 79 (D): H 8.880 8.880 7.766 1.114 RESID 80 (W): N 123.803 123.803 122.173 1.630 RESID 80 (W): HA 4.280 4.280 4.354 -0.074 RESID 80 (W): CA 60.660 60.660 61.617 -0.957 RESID 80 (W): CB 27.000 27.000 30.393 -3.393 RESID 80 (W): H 7.760 7.760 7.930 -0.170 RESID 81 (V): N 118.790 118.790 117.156 1.634 RESID 81 (V): HA 4.280 4.280 3.877 0.403 RESID 81 (V): CA 61.200 61.200 66.325 -5.125 RESID 81 (V): CB 29.900 29.900 31.725 -1.825 RESID 81 (V): H 8.160 8.160 8.913 -0.753 RESID 82 (R): N 119.190 119.190 119.730 -0.540 RESID 82 (R): HA 4.480 4.480 4.013 0.467 RESID 82 (R): CA 58.400 58.400 59.330 -0.930 RESID 82 (R): CB 29.800 29.800 30.203 -0.403 RESID 82 (R): H 7.100 7.100 8.510 -1.410 RESID 83 (Q): N 117.960 117.960 118.518 -0.558 RESID 83 (Q): HA 4.222 4.222 4.028 0.194 RESID 83 (Q): CA 55.600 55.600 58.382 -2.782 RESID 83 (Q): CB 28.550 28.550 28.326 0.224 RESID 83 (Q): H 8.050 8.050 7.722 0.328 RESID 84 (E): N 119.022 119.022 118.979 0.043 RESID 84 (E): HA 4.100 4.100 3.958 0.142 RESID 84 (E): CA 57.300 57.300 58.346 -1.046 RESID 84 (E): CB 28.600 28.600 29.086 -0.486 RESID 84 (E): H 7.920 7.920 8.343 -0.423 RESID 85 (M): N 117.565 117.565 120.828 -3.263 RESID 85 (M): HA 4.265 4.265 4.013 0.252 RESID 85 (M): CA 55.020 55.020 58.428 -3.408 RESID 85 (M): CB 33.000 33.000 32.146 0.854 RESID 85 (M): H 8.230 8.230 7.603 0.627 RESID 86 (N): N 119.022 119.022 115.975 3.047 RESID 86 (N): HA 4.570 4.570 4.473 0.097 RESID 86 (N): CA 56.000 56.000 56.146 -0.146 RESID 86 (N): CB 37.700 37.700 38.684 -0.984 RESID 86 (N): H 8.600 8.600 7.786 0.814 RESID 87 (K): N 120.273 120.273 120.336 -0.063 RESID 87 (K): HA 4.100 4.100 3.895 0.205 RESID 87 (K): CA 59.000 59.000 59.681 -0.681 RESID 87 (K): CB 30.900 30.900 32.194 -1.294 RESID 87 (K): H 7.220 7.220 7.490 -0.270 RESID 88 (D): N 121.147 121.147 118.932 2.215 RESID 88 (D): HA 4.480 4.480 4.422 0.058 RESID 88 (D): CA 56.840 56.840 57.157 -0.317 RESID 88 (D): CB 39.450 39.450 40.572 -1.121 RESID 88 (D): H 7.390 7.390 8.032 -0.642 RESID 89 (L): N 122.741 122.741 120.174 2.567 RESID 89 (L): HA 4.470 4.470 3.934 0.536 RESID 89 (L): CA 57.000 57.000 58.613 -1.613 RESID 89 (L): CB 41.000 41.000 42.248 -1.248 RESID 89 (L): H 8.910 8.910 7.449 1.461 RESID 90 (E): N 119.553 119.553 117.582 1.971 RESID 90 (E): HA 4.050 4.050 4.141 -0.091 RESID 90 (E): CA 59.100 59.100 58.560 0.539 RESID 90 (E): CB 28.556 28.556 29.733 -1.177 RESID 90 (E): H 8.260 8.260 7.748 0.512 RESID 91 (E): N 119.190 119.190 120.186 -0.996 RESID 91 (E): HA 4.136 4.136 4.142 -0.006 RESID 91 (E): CA 58.600 58.600 59.272 -0.672 RESID 91 (E): CB 28.600 28.600 29.996 -1.396 RESID 91 (E): H 7.470 7.470 8.129 -0.659 RESID 92 (V): N 122.230 122.230 115.811 6.419 RESID 92 (V): HA 3.837 3.837 3.948 -0.111 RESID 92 (V): CA 65.900 65.900 66.372 -0.472 RESID 92 (V): CB 29.200 29.200 32.051 -2.851 RESID 92 (V): H 8.420 8.420 8.270 0.150 RESID 93 (K): N 121.300 121.300 118.366 2.934 RESID 93 (K): HA 3.836 3.836 4.245 -0.409 RESID 93 (K): CA 59.900 59.900 58.714 1.186 RESID 93 (K): CB 31.277 31.277 31.993 -0.716 RESID 93 (K): H 9.000 9.000 7.669 1.331 RESID 94 (Q): N 116.900 116.900 115.889 1.011 RESID 94 (Q): HA 4.094 4.094 4.349 -0.255 RESID 94 (Q): CA 57.731 57.731 57.589 0.142 RESID 94 (Q): CB 27.700 27.700 28.633 -0.933 RESID 94 (Q): H 7.320 7.320 7.682 -0.362 RESID 95 (K): N 119.190 119.190 119.422 -0.232 RESID 95 (K): HA 4.137 4.137 4.205 -0.068 RESID 95 (K): CA 57.700 57.700 58.423 -0.723 RESID 95 (K): CB 31.800 31.800 33.243 -1.443 RESID 95 (K): H 7.590 7.590 7.693 -0.103 RESID 96 (V): N 111.000 111.000 115.911 -4.911 RESID 96 (V): HA 4.138 4.138 3.951 0.187 RESID 96 (V): CA 61.600 61.600 65.339 -3.739 RESID 96 (V): CB 31.500 31.500 31.804 -0.304 RESID 96 (V): H 7.960 7.960 7.625 0.336 RESID 97 (Q): N 122.210 122.210 121.007 1.203 RESID 97 (Q): HA 4.030 4.030 4.002 0.028 RESID 97 (Q): CA 59.226 59.226 58.879 0.347 RESID 97 (Q): CB 24.578 24.578 26.826 -2.248 RESID 97 (Q): H 7.380 7.380 8.067 -0.687 RESID 98 (P): CA 65.400 65.400 63.094 2.306 RESID 98 (P): CB 30.336 30.336 31.927 -1.591 RESID 99 (Y): N 116.900 116.900 114.209 2.691 RESID 99 (Y): HA 4.480 4.480 4.159 0.321 RESID 99 (Y): CA 58.446 58.446 58.035 0.411 RESID 99 (Y): CB 36.344 36.344 34.947 1.397 RESID 99 (Y): H 7.100 7.100 7.255 -0.155 RESID 100 (L): N 123.270 123.270 122.008 1.262 RESID 100 (L): HA 3.964 3.964 4.618 -0.654 RESID 100 (L): CA 57.300 57.300 52.814 4.486 RESID 100 (L): CB 40.950 40.950 44.969 -4.019 RESID 100 (L): H 7.500 7.500 7.613 -0.113 RESID 101 (D): N 119.500 119.500 117.538 1.962 RESID 101 (D): HA 3.810 3.810 4.636 -0.826 RESID 101 (D): CA 58.200 58.200 53.654 4.546 RESID 101 (D): CB 39.100 39.100 40.117 -1.017 RESID 101 (D): H 8.450 8.450 8.436 0.014 RESID 102 (E): N 121.221 121.221 120.435 0.786 RESID 102 (E): HA 4.222 4.222 3.946 0.276 RESID 102 (E): CA 59.200 59.200 58.778 0.422 RESID 102 (E): CB 31.100 31.100 28.434 2.666 RESID 102 (E): H 8.190 8.190 8.448 -0.258 RESID 103 (F): N 124.065 124.065 120.922 3.143 RESID 103 (F): HA 4.520 4.520 4.176 0.344 RESID 103 (F): CA 57.183 57.183 61.122 -3.939 RESID 103 (F): CB 38.608 38.608 37.377 1.231 RESID 103 (F): H 8.170 8.170 7.281 0.889 RESID 104 (Q): N 123.272 123.272 118.650 4.622 RESID 104 (Q): HA 4.222 4.222 4.044 0.178 RESID 104 (Q): CA 55.460 55.460 58.936 -3.476 RESID 104 (Q): CB 29.200 29.200 28.218 0.982 RESID 104 (Q): H 8.030 8.030 8.677 -0.647 RESID 105 (K): N 119.600 119.600 120.798 -1.198 RESID 105 (K): HA 4.136 4.136 4.006 0.130 RESID 105 (K): CA 57.830 57.830 60.032 -2.202 RESID 105 (K): CB 32.220 32.220 32.396 -0.176 RESID 105 (K): H 7.800 7.800 7.894 -0.094 RESID 106 (K): N 117.960 117.960 120.276 -2.316 RESID 106 (K): HA 4.093 4.093 4.099 -0.006 RESID 106 (K): CA 57.860 57.860 59.059 -1.199 RESID 106 (K): CB 32.080 32.080 31.952 0.128 RESID 106 (K): H 7.740 7.740 8.001 -0.261 RESID 107 (W): N 119.320 119.320 119.773 -0.453 RESID 107 (W): HA 4.310 4.310 4.353 -0.043 RESID 107 (W): CA 54.900 54.900 59.913 -5.013 RESID 107 (W): CB 28.400 28.400 29.562 -1.162 RESID 107 (W): H 8.390 8.390 7.722 0.668 RESID 108 (K): N 120.390 120.390 120.110 0.280 RESID 108 (K): HA 4.350 4.350 3.781 0.569 RESID 108 (K): CA 58.170 58.170 58.688 -0.518 RESID 108 (K): CB 30.250 30.250 32.257 -2.007 RESID 108 (K): H 7.420 7.420 7.690 -0.270 RESID 109 (E): N 120.220 120.220 120.752 -0.532 RESID 109 (E): HA 3.922 3.922 3.969 -0.047 RESID 109 (E): CA 58.230 58.230 59.713 -1.483 RESID 109 (E): CB 29.230 29.230 29.882 -0.652 RESID 109 (E): H 7.800 7.800 7.595 0.205 RESID 110 (D): N 121.678 121.678 119.760 1.918 RESID 110 (D): HA 4.096 4.096 4.186 -0.090 RESID 110 (D): CA 57.514 57.514 57.190 0.324 RESID 110 (D): CB 40.005 40.005 40.547 -0.542 RESID 110 (D): H 8.220 8.220 8.248 -0.028 RESID 111 (V): N 123.537 123.537 117.827 5.710 RESID 111 (V): CA 66.380 66.380 66.273 0.107 RESID 111 (V): CB 30.800 30.800 31.024 -0.224 RESID 111 (V): H 9.170 9.170 7.180 1.990 RESID 112 (E): N 120.200 120.200 120.756 -0.556 RESID 112 (E): HA 4.179 4.179 3.991 0.188 RESID 112 (E): CA 58.431 58.431 59.441 -1.010 RESID 112 (E): CB 27.878 27.878 29.286 -1.408 RESID 112 (E): H 7.540 7.540 7.212 0.328 RESID 113 (L): N 120.815 120.815 118.597 2.218 RESID 113 (L): HA 4.439 4.439 3.834 0.605 RESID 113 (L): CA 53.800 53.800 57.727 -3.927 RESID 113 (L): CB 41.060 41.060 40.788 0.272 RESID 113 (L): H 7.900 7.900 7.343 0.557 RESID 114 (Y): N 120.920 120.920 120.333 0.587 RESID 114 (Y): HA 4.520 4.520 3.925 0.595 RESID 114 (Y): CA 56.942 56.942 61.797 -4.855 RESID 114 (Y): CB 37.834 37.834 38.427 -0.593 RESID 114 (Y): H 8.370 8.370 8.178 0.192 RESID 115 (R): N 118.260 118.260 117.518 0.742 RESID 115 (R): HA 4.820 4.820 3.646 1.174 RESID 115 (R): CA 55.700 55.700 59.705 -4.005 RESID 115 (R): CB 30.600 30.600 29.720 0.880 RESID 115 (R): H 7.630 7.630 7.808 -0.178 RESID 116 (Q): N 116.670 116.670 117.145 -0.475 RESID 116 (Q): HA 4.480 4.480 3.996 0.484 RESID 116 (Q): CA 57.100 57.100 58.227 -1.127 RESID 116 (Q): CB 28.060 28.060 28.142 -0.082 RESID 116 (Q): H 7.980 7.980 7.294 0.686 RESID 117 (K): N 119.200 119.200 119.911 -0.711 RESID 117 (K): HA 4.211 4.211 3.715 0.496 RESID 117 (K): CA 56.700 56.700 58.320 -1.620 RESID 117 (K): CB 32.100 32.100 31.456 0.643 RESID 117 (K): H 7.780 7.780 7.414 0.366 RESID 118 (A): N 122.740 122.740 120.016 2.724 RESID 118 (A): HA 4.179 4.179 3.786 0.393 RESID 118 (A): CA 52.100 52.100 53.390 -1.290 RESID 118 (A): CB 18.100 18.100 18.558 -0.458 RESID 118 (A): H 8.100 8.100 8.025 0.075 RESID 119 (S): N 115.840 115.840 113.071 2.769 RESID 119 (S): HA 4.210 4.210 4.797 -0.587 RESID 119 (S): CA 55.900 55.900 53.887 2.013 RESID 119 (S): CB 62.900 62.900 63.573 -0.673 RESID 119 (S): H 7.800 7.800 7.330 0.470 RESID 120 (P): CA 63.074 63.074 63.073 0.001 RESID 120 (P): CB 31.408 31.408 32.333 -0.925 RESID 121 (Q): N 120.800 120.800 127.114 -6.314 RESID 121 (Q): HA 4.350 4.350 4.042 0.308 RESID 121 (Q): CA 55.800 55.800 58.916 -3.116 RESID 121 (Q): CB 28.300 28.300 27.731 0.569 RESID 121 (Q): H 8.450 8.450 8.771 -0.321 RESID 122 (G): N 109.991 109.991 107.167 2.824 RESID 122 (G): CA 44.500 44.500 46.382 -1.882 RESID 122 (G): H 8.380 8.380 8.847 -0.467 RESID 123 (A): N 124.866 124.866 125.010 -0.144 RESID 123 (A): HA 4.280 4.280 4.457 -0.177 RESID 123 (A): CA 52.440 52.440 55.164 -2.724 RESID 123 (A): CB 18.530 18.530 18.693 -0.163 RESID 123 (A): H 8.200 8.200 7.909 0.291 RESID 124 (E): N 120.000 120.000 117.957 2.043 RESID 124 (E): HA 4.265 4.265 4.153 0.112 RESID 124 (E): CA 56.533 56.533 58.047 -1.514 RESID 124 (E): CB 29.150 29.150 29.227 -0.077 RESID 124 (E): H 8.510 8.510 8.002 0.508 RESID 125 (L): N 122.740 122.740 123.786 -1.046 RESID 125 (L): HA 4.222 4.222 4.055 0.167 RESID 125 (L): CA 55.600 55.600 58.108 -2.508 RESID 125 (L): CB 41.500 41.500 41.824 -0.324 RESID 125 (L): H 8.110 8.110 8.398 -0.288 RESID 126 (Q): N 120.616 120.616 116.376 4.240 RESID 126 (Q): HA 4.140 4.140 4.064 0.076 RESID 126 (Q): CA 56.600 56.600 58.502 -1.903 RESID 126 (Q): CB 28.200 28.200 28.306 -0.106 RESID 126 (Q): H 8.190 8.190 8.190 -0.000 RESID 127 (E): N 121.221 121.221 120.170 1.051 RESID 127 (E): HA 4.480 4.480 4.080 0.400 RESID 127 (E): CA 57.800 57.800 59.635 -1.835 RESID 127 (E): CB 28.000 28.000 29.683 -1.683 RESID 127 (E): H 8.130 8.130 7.851 0.279 RESID 128 (S): N 117.960 117.960 114.773 3.187 RESID 128 (S): HA 4.140 4.140 4.657 -0.517 RESID 128 (S): CA 57.800 57.800 60.478 -2.678 RESID 128 (S): CB 63.860 63.860 63.528 0.332 RESID 128 (S): H 8.580 8.580 8.431 0.149 RESID 129 (A): N 132.300 132.300 123.608 8.692 RESID 129 (A): CA 53.505 53.505 54.368 -0.863 RESID 129 (A): CB 18.600 18.600 19.003 -0.403 RESID 129 (A): H 7.980 7.980 8.022 -0.042 RESID 130 (R): N 119.553 119.553 115.288 4.265 RESID 130 (R): HA 4.274 4.274 4.448 -0.174 RESID 130 (R): CA 55.300 55.300 56.583 -1.283 RESID 130 (R): CB 31.600 31.600 31.921 -0.321 RESID 130 (R): H 8.150 8.150 7.500 0.650 RESID 131 (Q): N 117.960 117.960 118.396 -0.436 RESID 131 (Q): HA 4.350 4.350 3.924 0.426 RESID 131 (Q): CA 56.066 56.066 58.191 -2.125 RESID 131 (Q): CB 29.000 29.000 27.585 1.415 RESID 131 (Q): H 7.880 7.880 8.623 -0.743 RESID 132 (K): N 121.357 121.357 116.571 4.786 RESID 132 (K): HA 4.136 4.136 3.849 0.287 RESID 132 (K): CA 56.800 56.800 57.782 -0.982 RESID 132 (K): CB 31.100 31.100 30.707 0.393 RESID 132 (K): H 7.892 7.892 8.231 -0.339 RESID 133 (L): N 120.620 120.620 118.503 2.117 RESID 133 (L): HA 4.480 4.480 4.554 -0.074 RESID 133 (L): CA 53.900 53.900 55.226 -1.326 RESID 133 (L): CB 41.230 41.230 42.271 -1.041 RESID 133 (L): H 8.320 8.320 7.916 0.404 RESID 134 (Q): N 121.147 121.147 115.996 5.151 RESID 134 (Q): HA 4.222 4.222 4.298 -0.076 RESID 134 (Q): CA 56.146 56.146 56.400 -0.254 RESID 134 (Q): CB 31.813 31.813 28.782 3.031 RESID 134 (Q): H 7.870 7.870 8.249 -0.379 RESID 135 (E): N 121.678 121.678 120.246 1.432 RESID 135 (E): HA 4.136 4.136 4.467 -0.331 RESID 135 (E): CA 55.904 55.904 57.265 -1.361 RESID 135 (E): CB 28.953 28.953 30.509 -1.556 RESID 135 (E): H 7.892 7.892 8.290 -0.398 RESID 136 (L): N 121.357 121.357 117.253 4.104 RESID 136 (L): HA 4.351 4.351 4.311 0.040 RESID 136 (L): CA 54.765 54.765 54.776 -0.011 RESID 136 (L): CB 41.823 41.823 42.991 -1.168 RESID 136 (L): H 7.962 7.962 7.741 0.221 RESID 137 (Q): N 124.866 124.866 118.011 6.855 RESID 137 (Q): HA 4.222 4.222 4.130 0.092 RESID 137 (Q): CA 56.300 56.300 56.426 -0.126 RESID 137 (Q): CB 28.000 28.000 28.872 -0.872 RESID 137 (Q): H 7.938 7.938 7.941 -0.003 RESID 138 (G): N 111.054 111.054 108.235 2.819 RESID 138 (G): CA 44.800 44.800 45.514 -0.714 RESID 138 (G): H 8.410 8.410 8.412 -0.002 RESID 139 (R): N 116.366 116.366 120.425 -4.059 RESID 139 (R): HA 4.230 4.230 4.470 -0.240 RESID 139 (R): CA 56.300 56.300 55.763 0.537 RESID 139 (R): CB 28.700 28.700 31.511 -2.811 RESID 139 (R): H 8.080 8.080 7.995 0.085 RESID 140 (L): N 126.460 126.460 121.640 4.820 RESID 140 (L): HA 4.220 4.220 4.004 0.216 RESID 140 (L): CA 56.500 56.500 54.675 1.825 RESID 140 (L): CB 41.496 41.496 40.673 0.823 RESID 140 (L): H 7.740 7.740 8.228 -0.488 RESID 141 (S): N 119.190 119.190 113.805 5.385 RESID 141 (S): HA 4.390 4.390 4.245 0.145 RESID 141 (S): CA 56.384 56.384 59.056 -2.672 RESID 141 (S): CB 62.996 62.996 63.449 -0.453 RESID 141 (S): H 8.430 8.430 8.115 0.315 RESID 142 (P): CA 64.840 64.840 64.626 0.214 RESID 142 (P): CB 31.345 31.345 31.742 -0.397 RESID 143 (V): N 116.900 116.900 117.366 -0.466 RESID 143 (V): HA 4.100 4.100 3.953 0.147 RESID 143 (V): CA 63.800 63.800 63.889 -0.089 RESID 143 (V): CB 31.400 31.400 30.278 1.122 RESID 143 (V): H 7.780 7.780 7.722 0.058 RESID 144 (A): N 125.700 125.700 121.889 3.811 RESID 144 (A): HA 4.390 4.390 4.090 0.300 RESID 144 (A): CA 54.200 54.200 55.187 -0.987 RESID 144 (A): CB 18.361 18.361 18.143 0.218 RESID 144 (A): H 7.970 7.970 7.736 0.234 RESID 145 (E): N 120.000 120.000 118.612 1.388 RESID 145 (E): HA 3.920 3.920 3.997 -0.077 RESID 145 (E): CA 59.400 59.400 59.567 -0.167 RESID 145 (E): CB 28.400 28.400 28.834 -0.434 RESID 145 (E): H 8.600 8.600 7.746 0.854 RESID 146 (E): N 119.022 119.022 118.991 0.031 RESID 146 (E): HA 4.050 4.050 4.103 -0.053 RESID 146 (E): CA 58.422 58.422 58.555 -0.133 RESID 146 (E): CB 28.172 28.172 28.719 -0.547 RESID 146 (E): H 8.070 8.070 7.853 0.217 RESID 147 (F): N 117.023 117.023 120.859 -3.836 RESID 147 (F): HA 4.523 4.523 4.193 0.330 RESID 147 (F): CA 58.592 58.592 61.070 -2.478 RESID 147 (F): CB 40.344 40.344 39.053 1.291 RESID 147 (F): H 8.161 8.161 7.940 0.221 RESID 148 (R): N 120.085 120.085 119.467 0.618 RESID 148 (R): HA 4.136 4.136 3.981 0.155 RESID 148 (R): CA 57.700 57.700 59.647 -1.947 RESID 148 (R): CB 30.400 30.400 29.936 0.464 RESID 148 (R): H 8.325 8.325 8.662 -0.337 RESID 149 (D): N 118.530 118.530 118.202 0.328 RESID 149 (D): HA 4.310 4.310 4.532 -0.222 RESID 149 (D): CA 54.600 54.600 56.823 -2.223 RESID 149 (D): CB 41.000 41.000 41.118 -0.118 RESID 149 (D): H 8.270 8.270 8.032 0.238 RESID 150 (R): N 126.460 126.460 120.020 6.440 RESID 150 (R): HA 4.180 4.180 4.065 0.115 RESID 150 (R): CA 56.850 56.850 59.001 -2.151 RESID 150 (R): CB 30.451 30.451 30.052 0.399 RESID 150 (R): H 7.860 7.860 8.062 -0.202 RESID 152 (R): CA 55.764 55.764 59.755 -3.991 RESID 152 (R): CB 30.014 30.014 30.024 -0.010 RESID 153 (T): N 115.832 115.832 114.711 1.121 RESID 153 (T): HA 4.350 4.350 4.003 0.347 RESID 153 (T): CA 61.200 61.200 66.911 -5.711 RESID 153 (T): CB 69.400 69.400 68.456 0.944 RESID 153 (T): H 8.170 8.170 7.926 0.244 RESID 154 (H): N 129.120 129.120 122.795 6.325 RESID 154 (H): HA 4.650 4.650 4.185 0.465 RESID 154 (H): CA 56.800 56.800 58.982 -2.182 RESID 154 (H): CB 30.400 30.400 29.422 0.978 RESID 154 (H): H 7.950 7.950 8.323 -0.373 RESID 155 (V): N 120.620 120.620 117.750 2.870 RESID 155 (V): HA 4.012 4.012 3.407 0.605 RESID 155 (V): CA 62.300 62.300 65.773 -3.473 RESID 155 (V): CB 31.600 31.600 30.523 1.077 RESID 155 (V): H 7.910 7.910 7.290 0.620 RESID 156 (D): N 121.147 121.147 120.828 0.319 RESID 156 (D): HA 4.440 4.440 4.315 0.125 RESID 156 (D): CA 57.384 57.384 57.522 -0.138 RESID 156 (D): CB 40.140 40.140 40.892 -0.752 RESID 156 (D): H 8.100 8.100 8.473 -0.373 RESID 157 (S): N 116.366 116.366 116.641 -0.275 RESID 157 (S): HA 4.220 4.220 4.123 0.097 RESID 157 (S): CA 61.500 61.500 61.748 -0.248 RESID 157 (S): CB 62.500 62.500 63.303 -0.803 RESID 157 (S): H 8.700 8.700 7.958 0.742 RESID 158 (L): N 123.272 123.272 122.305 0.967 RESID 158 (L): HA 4.520 4.520 4.298 0.222 RESID 158 (L): CA 57.140 57.140 58.331 -1.191 RESID 158 (L): CB 40.900 40.900 42.046 -1.146 RESID 158 (L): H 7.790 7.790 7.790 -0.000 RESID 159 (R): N 119.553 119.553 116.193 3.360 RESID 159 (R): HA 4.530 4.530 4.154 0.376 RESID 159 (R): CA 56.800 56.800 58.828 -2.028 RESID 159 (R): CB 29.000 29.000 30.080 -1.080 RESID 159 (R): H 8.650 8.650 8.123 0.527 RESID 160 (T): N 115.304 115.304 115.092 0.212 RESID 160 (T): HA 3.880 3.880 4.076 -0.196 RESID 160 (T): CA 65.300 65.300 66.273 -0.973 RESID 160 (T): CB 68.900 68.900 68.593 0.307 RESID 160 (T): H 8.100 8.100 7.500 0.600 RESID 161 (Q): N 122.440 122.440 118.685 3.755 RESID 161 (Q): HA 4.220 4.220 4.305 -0.085 RESID 161 (Q): CA 56.900 56.900 57.983 -1.083 RESID 161 (Q): CB 26.160 26.160 28.895 -2.736 RESID 161 (Q): H 8.070 8.070 8.052 0.018 RESID 162 (L): N 115.398 115.398 121.209 -5.811 RESID 162 (L): HA 4.220 4.220 4.491 -0.271 RESID 162 (L): CA 56.500 56.500 55.903 0.597 RESID 162 (L): CB 41.000 41.000 40.569 0.431 RESID 162 (L): H 7.980 7.980 7.826 0.154 RESID 163 (A): N 122.210 122.210 123.340 -1.130 RESID 163 (A): HA 4.260 4.260 4.114 0.146 RESID 163 (A): CA 56.560 56.560 56.999 -0.439 RESID 163 (A): CB 15.000 15.000 16.104 -1.104 RESID 163 (A): H 7.460 7.460 8.256 -0.796 RESID 164 (P): CA 62.800 62.800 65.644 -2.844 RESID 164 (P): CB 31.500 31.500 31.158 0.342 RESID 165 (H): N 120.080 120.080 117.648 2.432 RESID 165 (H): HA 4.390 4.390 4.231 0.159 RESID 165 (H): CA 56.000 56.000 59.704 -3.704 RESID 165 (H): CB 28.400 28.400 29.605 -1.205 RESID 165 (H): H 8.060 8.060 7.800 0.260 RESID 166 (S): N 116.366 116.366 115.057 1.309 RESID 166 (S): HA 4.300 4.300 4.174 0.126 RESID 166 (S): CA 61.200 61.200 61.756 -0.556 RESID 166 (S): CB 63.000 63.000 63.263 -0.263 RESID 166 (S): H 8.040 8.040 8.369 -0.329 RESID 167 (E): N 121.678 121.678 121.309 0.369 RESID 167 (E): HA 3.922 3.922 4.036 -0.114 RESID 167 (E): CA 62.800 62.800 59.752 3.048 RESID 167 (E): CB 31.100 31.100 29.656 1.444 RESID 167 (E): H 7.760 7.760 7.639 0.121 RESID 168 (Q): N 121.147 121.147 119.119 2.028 RESID 168 (Q): HA 4.320 4.320 4.075 0.245 RESID 168 (Q): CA 55.300 55.300 58.831 -3.531 RESID 168 (Q): CB 28.200 28.200 28.855 -0.655 RESID 168 (Q): H 8.450 8.450 8.644 -0.194 RESID 170 (R): CA 58.370 58.370 59.355 -0.985 RESID 170 (R): CB 28.900 28.900 30.160 -1.260 RESID 171 (E): N 117.960 117.960 119.026 -1.066 RESID 171 (E): HA 4.140 4.140 4.205 -0.065 RESID 171 (E): CA 57.300 57.300 59.491 -2.191 RESID 171 (E): CB 29.200 29.200 29.632 -0.432 RESID 171 (E): H 7.730 7.730 7.593 0.137 RESID 172 (S): N 116.366 116.366 116.539 -0.173 RESID 172 (S): HA 4.270 4.270 4.138 0.132 RESID 172 (S): CA 58.000 58.000 62.508 -4.508 RESID 172 (S): CB 63.000 63.000 63.000 -0.000 RESID 172 (S): H 8.320 8.320 8.737 -0.417 RESID 173 (L): N 124.866 124.866 122.172 2.694 RESID 173 (L): HA 4.352 4.352 4.084 0.268 RESID 173 (L): CA 54.540 54.540 57.435 -2.895 RESID 173 (L): CB 41.400 41.400 41.445 -0.045 RESID 173 (L): H 8.260 8.260 7.732 0.528 RESID 174 (A): N 126.460 126.460 121.027 5.433 RESID 174 (A): HA 4.270 4.270 3.822 0.448 RESID 174 (A): CA 55.400 55.400 54.797 0.603 RESID 174 (A): CB 17.200 17.200 18.058 -0.858 RESID 174 (A): H 8.210 8.210 7.447 0.763 RESID 175 (Q): N 117.430 117.430 118.228 -0.798 RESID 175 (Q): HA 4.060 4.060 4.008 0.052 RESID 175 (Q): CA 58.600 58.600 58.193 0.407 RESID 175 (Q): CB 27.400 27.400 28.649 -1.249 RESID 175 (Q): H 8.450 8.450 7.953 0.497 RESID 176 (R): N 119.550 119.550 121.509 -1.959 RESID 176 (R): HA 4.180 4.180 3.871 0.309 RESID 176 (R): CA 56.900 56.900 59.845 -2.945 RESID 176 (R): CB 29.300 29.300 30.160 -0.860 RESID 176 (R): H 8.070 8.070 8.260 -0.190 RESID 177 (L): N 115.840 115.840 116.825 -0.985 RESID 177 (L): HA 4.180 4.180 3.856 0.324 RESID 177 (L): CA 56.900 56.900 57.931 -1.031 RESID 177 (L): CB 40.100 40.100 40.864 -0.764 RESID 177 (L): H 8.330 8.330 7.510 0.820 RESID 178 (A): N 121.220 121.220 120.767 0.453 RESID 178 (A): HA 3.880 3.880 3.948 -0.068 RESID 178 (A): CA 54.600 54.600 54.725 -0.126 RESID 178 (A): CB 16.900 16.900 17.888 -0.988 RESID 178 (A): H 8.570 8.570 7.606 0.964 RESID 179 (E): N 118.490 118.490 119.942 -1.452 RESID 179 (E): HA 4.180 4.180 4.026 0.154 RESID 179 (E): CA 56.600 56.600 59.136 -2.537 RESID 179 (E): CB 29.000 29.000 29.410 -0.410 RESID 179 (E): H 7.680 7.680 7.805 -0.125 RESID 180 (L): N 117.730 117.730 117.865 -0.135 RESID 180 (L): HA 4.265 4.265 3.956 0.309 RESID 180 (L): CA 55.020 55.020 56.981 -1.961 RESID 180 (L): CB 41.100 41.100 41.404 -0.304 RESID 180 (L): H 7.680 7.680 7.247 0.433 RESID 181 (K): N 117.400 117.400 117.899 -0.499 RESID 181 (K): HA 4.480 4.480 3.927 0.553 RESID 181 (K): CA 61.900 61.900 58.405 3.495 RESID 181 (K): CB 31.800 31.800 32.362 -0.562 RESID 181 (K): H 7.510 7.510 7.579 -0.069 RESID 182 (S): N 114.010 114.010 114.466 -0.456 RESID 182 (S): HA 4.350 4.350 4.320 0.030 RESID 182 (S): CA 58.000 58.000 59.624 -1.625 RESID 182 (S): CB 63.300 63.300 64.174 -0.874 RESID 182 (S): H 7.920 7.920 8.166 -0.246 RESID 183 (N): N 123.040 123.040 115.030 8.010 RESID 183 (N): HA 4.310 4.310 4.873 -0.563 RESID 183 (N): CA 55.115 55.115 52.054 3.061 RESID 183 (N): CB 37.838 37.838 38.853 -1.015 RESID 183 (N): H 8.250 8.250 7.645 0.605 RESID 184 (P): CA 63.180 63.180 63.131 0.049 RESID 184 (P): CB 31.400 31.400 31.250 0.150 RESID 185 (T): N 114.240 114.240 118.674 -4.434 RESID 185 (T): HA 4.270 4.270 4.040 0.230 RESID 185 (T): CA 61.200 61.200 65.751 -4.551 RESID 185 (T): CB 69.100 69.100 69.476 -0.376 RESID 185 (T): H 8.150 8.150 8.183 -0.033 RESID 186 (L): N 123.270 123.270 114.637 8.633 RESID 186 (L): HA 4.350 4.350 4.564 -0.214 RESID 186 (L): CA 55.000 55.000 54.259 0.741 RESID 186 (L): CB 41.000 41.000 44.033 -3.033 RESID 186 (L): H 8.430 8.430 7.660 0.770 RESID 187 (N): N 119.020 119.020 118.716 0.304 RESID 187 (N): HA 4.530 4.530 5.131 -0.601 RESID 187 (N): CA 53.400 53.400 52.058 1.342 RESID 187 (N): CB 37.900 37.900 40.012 -2.112 RESID 187 (N): H 8.370 8.370 7.996 0.374 RESID 188 (E): N 123.270 123.270 120.945 2.325 RESID 188 (E): HA 4.000 4.000 4.173 -0.173 RESID 188 (E): CA 61.700 61.700 58.061 3.639 RESID 188 (E): CB 32.100 32.100 29.951 2.149 RESID 188 (E): H 7.870 7.870 9.166 -1.296 RESID 189 (Y): N 122.210 122.210 118.685 3.525 RESID 189 (Y): HA 4.440 4.440 4.183 0.257 RESID 189 (Y): CA 57.120 57.120 59.350 -2.230 RESID 189 (Y): CB 40.000 40.000 37.528 2.472 RESID 189 (Y): H 8.590 8.590 8.118 0.472 RESID 190 (H): N 124.866 124.866 120.694 4.172 RESID 190 (H): HA 4.780 4.780 3.865 0.915 RESID 190 (H): CA 56.000 56.000 56.576 -0.576 RESID 190 (H): CB 29.400 29.400 28.577 0.823 RESID 190 (H): H 8.420 8.420 8.227 0.193 RESID 191 (S): N 117.429 117.429 114.150 3.279 RESID 191 (S): HA 4.140 4.140 4.702 -0.562 RESID 191 (S): CA 58.140 58.140 57.923 0.217 RESID 191 (S): CB 63.140 63.140 63.506 -0.366 RESID 191 (S): H 8.270 8.270 8.079 0.191 RESID 192 (S): N 124.335 124.335 121.621 2.714 RESID 192 (S): HA 4.730 4.730 4.592 0.138 RESID 192 (S): CA 59.020 59.020 59.639 -0.619 RESID 192 (S): CB 63.000 63.000 64.194 -1.194 RESID 192 (S): H 8.010 8.010 8.537 -0.527 RESID 193 (A): N 125.930 125.930 121.977 3.953 RESID 193 (A): HA 4.310 4.310 3.921 0.389 RESID 193 (A): CA 52.300 52.300 51.952 0.348 RESID 193 (A): CB 18.000 18.000 18.722 -0.722 RESID 193 (A): H 8.100 8.100 8.088 0.012 RESID 194 (K): N 126.460 126.460 120.284 6.176 RESID 194 (K): HA 4.220 4.220 4.258 -0.038 RESID 194 (K): CA 56.600 56.600 56.182 0.418 RESID 194 (K): CB 33.000 33.000 34.357 -1.357 RESID 194 (K): H 7.860 7.860 7.492 0.368 RESID 195 (S): N 117.429 117.429 115.527 1.902 RESID 195 (S): HA 4.430 4.430 4.178 0.252 RESID 195 (S): CA 58.499 58.499 59.087 -0.588 RESID 195 (S): CB 63.129 63.129 62.364 0.765 RESID 195 (S): H 8.240 8.240 8.902 -0.662 RESID 196 (H): N 122.440 122.440 118.926 3.514 RESID 196 (H): HA 4.222 4.222 4.395 -0.173 RESID 196 (H): CA 55.743 55.743 57.977 -2.234 RESID 196 (H): CB 28.566 28.566 30.238 -1.672 RESID 196 (H): H 8.044 8.044 8.536 -0.492 RESID 197 (L): N 117.429 117.429 119.547 -2.118 RESID 197 (L): HA 4.179 4.179 4.191 -0.012 RESID 197 (L): CA 54.540 54.540 57.989 -3.449 RESID 197 (L): CB 40.040 40.040 41.204 -1.164 RESID 197 (L): H 8.044 8.044 8.087 -0.043 RESID 198 (K): N 117.430 117.430 119.161 -1.731 RESID 198 (K): HA 4.140 4.140 4.008 0.132 RESID 198 (K): CA 57.600 57.600 59.223 -1.623 RESID 198 (K): CB 32.000 32.000 31.635 0.365 RESID 198 (K): H 7.510 7.510 8.120 -0.610 RESID 199 (S): N 114.315 114.315 116.281 -1.966 RESID 199 (S): HA 4.310 4.310 4.148 0.162 RESID 199 (S): CA 62.000 62.000 60.979 1.021 RESID 199 (S): CB 63.600 63.600 63.021 0.579 RESID 199 (S): H 7.930 7.930 7.770 0.160 RESID 200 (L): N 124.335 124.335 121.459 2.876 RESID 200 (L): HA 4.260 4.260 4.210 0.050 RESID 200 (L): CA 55.200 55.200 57.558 -2.358 RESID 200 (L): CB 41.200 41.200 41.733 -0.532 RESID 200 (L): H 8.170 8.170 7.458 0.712 RESID 201 (G): N 109.990 109.990 106.665 3.325 RESID 201 (G): CA 44.700 44.700 46.886 -2.186 RESID 201 (G): H 8.290 8.290 7.948 0.342 RESID 202 (E): N 126.460 126.460 119.467 6.993 RESID 202 (E): HA 4.220 4.220 4.272 -0.052 RESID 202 (E): CA 56.600 56.600 58.430 -1.830 RESID 202 (E): CB 32.800 32.800 29.850 2.950 RESID 202 (E): H 7.750 7.750 7.644 0.106 RESID 203 (K): CA 55.775 55.775 54.648 1.127 RESID 203 (K): CB 32.283 32.283 32.856 -0.573 RESID 204 (A): N 125.390 125.390 121.400 3.990 RESID 204 (A): HA 4.310 4.310 4.557 -0.247 RESID 204 (A): CA 52.000 52.000 50.704 1.296 RESID 204 (A): CB 18.400 18.400 20.834 -2.434 RESID 204 (A): H 8.180 8.180 7.142 1.038 RESID 205 (R): N 121.150 121.150 119.282 1.868 RESID 205 (R): HA 4.270 4.270 4.342 -0.072 RESID 205 (R): CA 56.384 56.384 55.156 1.228 RESID 205 (R): CB 29.193 29.193 30.280 -1.087 RESID 205 (R): H 8.350 8.350 8.510 -0.160 RESID 206 (P): CA 62.600 62.600 63.830 -1.230 RESID 206 (P): CB 31.400 31.400 30.118 1.282 RESID 207 (A): N 125.400 125.400 124.529 0.871 RESID 207 (A): HA 4.308 4.308 4.324 -0.016 RESID 207 (A): CA 51.700 51.700 53.044 -1.344 RESID 207 (A): CB 18.200 18.200 19.869 -1.669 RESID 207 (A): H 8.400 8.400 8.420 -0.020 RESID 208 (L): N 121.680 121.680 121.859 -0.179 RESID 208 (L): HA 4.480 4.480 4.155 0.325 RESID 208 (L): CA 55.100 55.100 56.959 -1.859 RESID 208 (L): CB 41.200 41.200 42.314 -1.114 RESID 208 (L): H 8.180 8.180 7.880 0.300 RESID 209 (E): N 121.147 121.147 119.022 2.125 RESID 209 (E): HA 4.180 4.180 3.932 0.248 RESID 209 (E): CA 56.477 56.477 59.974 -3.497 RESID 209 (E): CB 29.250 29.250 29.428 -0.178 RESID 209 (E): H 8.380 8.380 8.499 -0.119 RESID 210 (D): N 121.147 121.147 119.814 1.333 RESID 210 (D): HA 4.260 4.260 4.645 -0.385 RESID 210 (D): CA 55.000 55.000 57.085 -2.085 RESID 210 (D): CB 37.200 37.200 40.934 -3.734 RESID 210 (D): H 8.280 8.280 7.730 0.550 RESID 211 (L): N 122.210 122.210 118.902 3.308 RESID 211 (L): HA 4.220 4.220 4.178 0.042 RESID 211 (L): CA 57.400 57.400 56.395 1.006 RESID 211 (L): CB 39.430 39.430 41.488 -2.058 RESID 211 (L): H 8.640 8.640 7.485 1.155 RESID 212 (R): N 119.550 119.550 118.643 0.907 RESID 212 (R): HA 4.220 4.220 3.989 0.231 RESID 212 (R): CA 57.400 57.400 58.863 -1.463 RESID 212 (R): CB 29.600 29.600 30.408 -0.808 RESID 212 (R): H 7.910 7.910 7.771 0.139 RESID 213 (H): CA 56.200 56.200 56.462 -0.262 RESID 213 (H): CB 31.900 31.900 30.365 1.535 RESID 214 (S): N 116.366 116.366 116.327 0.039 RESID 214 (S): HA 4.265 4.265 4.462 -0.197 RESID 214 (S): CA 61.100 61.100 56.918 4.182 RESID 214 (S): CB 63.100 63.100 62.609 0.491 RESID 214 (S): H 8.140 8.140 7.041 1.099 RESID 215 (L): N 130.565 130.565 127.784 2.781 RESID 215 (L): HA 4.730 4.730 4.645 0.085 RESID 215 (L): CA 54.900 54.900 53.839 1.061 RESID 215 (L): CB 42.000 42.000 44.800 -2.800 RESID 215 (L): H 7.890 7.890 8.056 -0.166 N HA C CA CB H RESID 3 (P): ----- ----- ----- 0.009 -1.284 ----- RESID 4 (Q): 1.398 0.105 ----- -2.681 0.185 -0.103 RESID 5 (S): 7.466 0.850 ----- 0.641 0.301 0.502 RESID 6 (Q): 3.377 ----- ----- -2.007 0.161 -0.059 RESID 7 (W): 0.220 -0.068 ----- 0.225 -0.411 -0.415 RESID 8 (D): 1.325 0.119 ----- -0.204 -1.571 1.516 RESID 9 (K): -0.095 -0.060 ----- -0.361 -0.518 0.526 RESID 10 (V): 3.062 -0.479 ----- -0.846 -0.071 -0.936 RESID 11 (K): 2.754 -0.074 ----- 0.244 -0.952 0.971 RESID 12 (D): -1.141 -0.367 ----- 0.037 -1.156 0.030 RESID 13 (F): -2.050 0.540 ----- -1.819 0.728 -0.029 RESID 14 (A): -0.321 0.392 ----- -0.178 -0.773 1.549 RESID 15 (N): 4.035 0.111 ----- 1.056 -0.058 1.328 RESID 16 (V): -4.973 0.002 ----- -3.099 0.164 0.406 RESID 17 (Y): -5.069 0.394 ----- -1.494 1.909 -0.162 RESID 18 (V): -6.535 0.879 ----- -3.150 -0.198 0.817 RESID 19 (D): 3.237 0.198 ----- -1.312 -2.127 0.761 RESID 20 (A): -4.067 -0.003 ----- -1.095 -0.166 -0.776 RESID 21 (V): 1.316 -0.022 ----- 0.994 -0.838 -0.198 RESID 22 (K): 1.595 0.194 ----- -0.260 -0.843 -0.171 RESID 23 (D): 2.911 0.065 ----- -0.586 -1.857 1.243 RESID 24 (S): 4.227 0.167 ----- 0.487 -0.032 0.028 RESID 25 (G): -2.553 ----- ----- -2.439 ----- -0.304 RESID 26 (R): 2.765 0.143 ----- -4.464 -1.811 0.427 RESID 27 (D): 2.467 -0.362 ----- 0.598 -0.982 0.125 RESID 28 (Y): -0.675 -0.403 ----- -2.285 -0.604 -0.276 RESID 29 (V): 4.786 0.495 ----- 1.753 -0.494 0.194 RESID 30 (S): 1.422 -0.056 ----- -0.431 -0.863 1.327 RESID 31 (Q): -0.092 0.110 ----- -0.482 -0.909 0.193 RESID 32 (F): -2.380 0.032 ----- -0.778 -1.844 -0.415 RESID 33 (E): 3.468 1.248 ----- 0.461 0.271 0.422 RESID 34 (S): -3.834 0.075 ----- -2.219 0.448 0.163 RESID 35 (S): 1.687 0.254 ----- -3.626 1.615 -0.579 RESID 36 (S): -2.568 0.289 ----- -3.253 0.573 0.594 RESID 37 (L): 0.159 0.164 ----- -0.644 -0.602 0.904 RESID 38 (G): 3.785 ----- ----- -0.244 ----- -0.752 RESID 39 (Q): -1.560 0.148 ----- -1.315 0.482 0.551 RESID 40 (Q): -0.156 0.002 ----- -0.820 0.460 -0.028 RESID 41 (L): -5.198 0.248 ----- -2.769 -0.335 0.230 RESID 42 (N): -1.516 0.112 ----- -2.763 -1.638 0.027 RESID 43 (L): -2.230 0.428 ----- -1.858 0.140 1.802 RESID 44 (N): 1.887 0.097 ----- -3.974 -2.210 0.944 RESID 45 (L): 1.719 -0.135 ----- -2.087 -0.245 1.526 RESID 46 (L): -2.275 0.138 ----- -3.107 -2.432 1.232 RESID 47 (E): 4.032 0.061 ----- -1.228 -0.398 -0.784 RESID 48 (N): -1.462 -0.290 ----- -2.134 -0.168 -0.049 RESID 49 (W): -0.359 -0.131 ----- -2.917 -1.866 0.566 RESID 50 (D): 7.813 -0.013 ----- -1.127 -2.562 0.881 RESID 51 (T): 0.064 -0.185 ----- 0.469 -0.555 -0.252 RESID 52 (L): -4.186 -0.006 ----- -1.292 -0.914 -0.712 RESID 53 (G): -1.155 ----- ----- -0.326 ----- 0.083 RESID 54 (S): -1.145 0.354 ----- -2.066 -0.751 0.110 RESID 55 (T): 3.277 -0.287 ----- -1.013 -0.264 -0.059 RESID 56 (V): 4.684 0.010 ----- 2.675 -0.087 0.335 RESID 57 (S): 3.234 -0.308 ----- 1.306 -1.152 -0.515 RESID 58 (Q): 10.451 -0.160 ----- 0.005 0.130 -0.117 RESID 59 (L): 1.938 0.428 ----- -3.360 0.279 -0.033 RESID 60 (Q): 1.248 0.065 ----- -3.180 -0.044 -0.366 RESID 61 (E): 2.520 0.226 ----- -2.507 -0.761 -0.070 RESID 62 (R): 1.005 -0.046 ----- -0.001 -0.881 -0.553 RESID 63 (L): -1.925 0.044 ----- -1.143 -0.217 0.567 RESID 64 (G): -3.397 ----- ----- -3.906 ----- -1.119 RESID 65 (P): ----- ----- ----- -2.007 -0.118 ----- RESID 66 (L): 4.020 0.344 ----- -5.750 2.213 0.567 RESID 67 (T): -0.938 0.373 ----- -6.837 2.540 -0.228 RESID 68 (R): 0.271 0.226 ----- -0.559 -0.978 1.417 RESID 69 (D): -3.694 -0.126 ----- -2.302 -1.173 0.284 RESID 70 (F): 0.736 0.230 ----- 1.438 0.452 0.191 RESID 71 (W): -2.429 0.779 ----- -3.558 -0.627 -0.155 RESID 72 (D): 3.895 0.921 ----- -1.555 -0.461 0.596 RESID 73 (N): -1.194 -0.141 ----- -2.104 1.125 0.056 RESID 74 (L): 3.600 -0.046 ----- -3.030 -0.817 -0.083 RESID 75 (E): 0.786 0.206 ----- -0.939 -0.359 0.371 RESID 76 (K): -0.810 -0.008 ----- -0.417 -0.005 0.318 RESID 77 (E): -3.264 0.321 ----- -5.392 -1.080 0.463 RESID 78 (T): 7.957 0.500 ----- 1.651 0.781 -0.783 RESID 79 (D): -1.730 0.112 ----- 0.553 -1.330 1.114 RESID 80 (W): 1.630 -0.074 ----- -0.957 -3.393 -0.170 RESID 81 (V): 1.634 0.403 ----- -5.125 -1.825 -0.753 RESID 82 (R): -0.540 0.467 ----- -0.930 -0.403 -1.410 RESID 83 (Q): -0.558 0.194 ----- -2.782 0.224 0.328 RESID 84 (E): 0.043 0.142 ----- -1.046 -0.486 -0.423 RESID 85 (M): -3.263 0.252 ----- -3.408 0.854 0.627 RESID 86 (N): 3.047 0.097 ----- -0.146 -0.984 0.814 RESID 87 (K): -0.063 0.205 ----- -0.681 -1.294 -0.270 RESID 88 (D): 2.215 0.058 ----- -0.317 -1.121 -0.642 RESID 89 (L): 2.567 0.536 ----- -1.613 -1.248 1.461 RESID 90 (E): 1.971 -0.091 ----- 0.539 -1.177 0.512 RESID 91 (E): -0.996 -0.006 ----- -0.672 -1.396 -0.659 RESID 92 (V): 6.419 -0.111 ----- -0.472 -2.851 0.150 RESID 93 (K): 2.934 -0.409 ----- 1.186 -0.716 1.331 RESID 94 (Q): 1.011 -0.255 ----- 0.142 -0.933 -0.362 RESID 95 (K): -0.232 -0.068 ----- -0.723 -1.443 -0.103 RESID 96 (V): -4.911 0.187 ----- -3.739 -0.304 0.336 RESID 97 (Q): 1.203 0.028 ----- 0.347 -2.248 -0.687 RESID 98 (P): ----- ----- ----- 2.306 -1.591 ----- RESID 99 (Y): 2.691 0.321 ----- 0.411 1.397 -0.155 RESID 100 (L): 1.262 -0.654 ----- 4.486 -4.019 -0.113 RESID 101 (D): 1.962 -0.826 ----- 4.546 -1.017 0.014 RESID 102 (E): 0.786 0.276 ----- 0.422 2.666 -0.258 RESID 103 (F): 3.143 0.344 ----- -3.939 1.231 0.889 RESID 104 (Q): 4.622 0.178 ----- -3.476 0.982 -0.647 RESID 105 (K): -1.198 0.130 ----- -2.202 -0.176 -0.094 RESID 106 (K): -2.316 -0.006 ----- -1.199 0.128 -0.261 RESID 107 (W): -0.453 -0.043 ----- -5.013 -1.162 0.668 RESID 108 (K): 0.280 0.569 ----- -0.518 -2.007 -0.270 RESID 109 (E): -0.532 -0.047 ----- -1.483 -0.652 0.205 RESID 110 (D): 1.918 -0.090 ----- 0.324 -0.542 -0.028 RESID 111 (V): 5.710 ----- ----- 0.107 -0.224 1.990 RESID 112 (E): -0.556 0.188 ----- -1.010 -1.408 0.328 RESID 113 (L): 2.218 0.605 ----- -3.927 0.272 0.557 RESID 114 (Y): 0.587 0.595 ----- -4.855 -0.593 0.192 RESID 115 (R): 0.742 1.174 ----- -4.005 0.880 -0.178 RESID 116 (Q): -0.475 0.484 ----- -1.127 -0.082 0.686 RESID 117 (K): -0.711 0.496 ----- -1.620 0.643 0.366 RESID 118 (A): 2.724 0.393 ----- -1.290 -0.458 0.075 RESID 119 (S): 2.769 -0.587 ----- 2.013 -0.673 0.470 RESID 120 (P): ----- ----- ----- 0.001 -0.925 ----- RESID 121 (Q): -6.314 0.308 ----- -3.116 0.569 -0.321 RESID 122 (G): 2.824 ----- ----- -1.882 ----- -0.467 RESID 123 (A): -0.144 -0.177 ----- -2.724 -0.163 0.291 RESID 124 (E): 2.043 0.112 ----- -1.514 -0.077 0.508 RESID 125 (L): -1.046 0.167 ----- -2.508 -0.324 -0.288 RESID 126 (Q): 4.240 0.076 ----- -1.903 -0.106 -0.000 RESID 127 (E): 1.051 0.400 ----- -1.835 -1.683 0.279 RESID 128 (S): 3.187 -0.517 ----- -2.678 0.332 0.149 RESID 129 (A): 8.692 ----- ----- -0.863 -0.403 -0.042 RESID 130 (R): 4.265 -0.174 ----- -1.283 -0.321 0.650 RESID 131 (Q): -0.436 0.426 ----- -2.125 1.415 -0.743 RESID 132 (K): 4.786 0.287 ----- -0.982 0.393 -0.339 RESID 133 (L): 2.117 -0.074 ----- -1.326 -1.041 0.404 RESID 134 (Q): 5.151 -0.076 ----- -0.254 3.031 -0.379 RESID 135 (E): 1.432 -0.331 ----- -1.361 -1.556 -0.398 RESID 136 (L): 4.104 0.040 ----- -0.011 -1.168 0.221 RESID 137 (Q): 6.855 0.092 ----- -0.126 -0.872 -0.003 RESID 138 (G): 2.819 ----- ----- -0.714 ----- -0.002 RESID 139 (R): -4.059 -0.240 ----- 0.537 -2.811 0.085 RESID 140 (L): 4.820 0.216 ----- 1.825 0.823 -0.488 RESID 141 (S): 5.385 0.145 ----- -2.672 -0.453 0.315 RESID 142 (P): ----- ----- ----- 0.214 -0.397 ----- RESID 143 (V): -0.466 0.147 ----- -0.089 1.122 0.058 RESID 144 (A): 3.811 0.300 ----- -0.987 0.218 0.234 RESID 145 (E): 1.388 -0.077 ----- -0.167 -0.434 0.854 RESID 146 (E): 0.031 -0.053 ----- -0.133 -0.547 0.217 RESID 147 (F): -3.836 0.330 ----- -2.478 1.291 0.221 RESID 148 (R): 0.618 0.155 ----- -1.947 0.464 -0.337 RESID 149 (D): 0.328 -0.222 ----- -2.223 -0.118 0.238 RESID 150 (R): 6.440 0.115 ----- -2.151 0.399 -0.202 RESID 152 (R): ----- ----- ----- -3.991 -0.010 ----- RESID 153 (T): 1.121 0.347 ----- -5.711 0.944 0.244 RESID 154 (H): 6.325 0.465 ----- -2.182 0.978 -0.373 RESID 155 (V): 2.870 0.605 ----- -3.473 1.077 0.620 RESID 156 (D): 0.319 0.125 ----- -0.138 -0.752 -0.373 RESID 157 (S): -0.275 0.097 ----- -0.248 -0.803 0.742 RESID 158 (L): 0.967 0.222 ----- -1.191 -1.146 -0.000 RESID 159 (R): 3.360 0.376 ----- -2.028 -1.080 0.527 RESID 160 (T): 0.212 -0.196 ----- -0.973 0.307 0.600 RESID 161 (Q): 3.755 -0.085 ----- -1.083 -2.736 0.018 RESID 162 (L): -5.811 -0.271 ----- 0.597 0.431 0.154 RESID 163 (A): -1.130 0.146 ----- -0.439 -1.104 -0.796 RESID 164 (P): ----- ----- ----- -2.844 0.342 ----- RESID 165 (H): 2.432 0.159 ----- -3.704 -1.205 0.260 RESID 166 (S): 1.309 0.126 ----- -0.556 -0.263 -0.329 RESID 167 (E): 0.369 -0.114 ----- 3.048 1.444 0.121 RESID 168 (Q): 2.028 0.245 ----- -3.531 -0.655 -0.194 RESID 170 (R): ----- ----- ----- -0.985 -1.260 ----- RESID 171 (E): -1.066 -0.065 ----- -2.191 -0.432 0.137 RESID 172 (S): -0.173 0.132 ----- -4.508 -0.000 -0.417 RESID 173 (L): 2.694 0.268 ----- -2.895 -0.045 0.528 RESID 174 (A): 5.433 0.448 ----- 0.603 -0.858 0.763 RESID 175 (Q): -0.798 0.052 ----- 0.407 -1.249 0.497 RESID 176 (R): -1.959 0.309 ----- -2.945 -0.860 -0.190 RESID 177 (L): -0.985 0.324 ----- -1.031 -0.764 0.820 RESID 178 (A): 0.453 -0.068 ----- -0.126 -0.988 0.964 RESID 179 (E): -1.452 0.154 ----- -2.537 -0.410 -0.125 RESID 180 (L): -0.135 0.309 ----- -1.961 -0.304 0.433 RESID 181 (K): -0.499 0.553 ----- 3.495 -0.562 -0.069 RESID 182 (S): -0.456 0.030 ----- -1.625 -0.874 -0.246 RESID 183 (N): 8.010 -0.563 ----- 3.061 -1.015 0.605 RESID 184 (P): ----- ----- ----- 0.049 0.150 ----- RESID 185 (T): -4.434 0.230 ----- -4.551 -0.376 -0.033 RESID 186 (L): 8.633 -0.214 ----- 0.741 -3.033 0.770 RESID 187 (N): 0.304 -0.601 ----- 1.342 -2.112 0.374 RESID 188 (E): 2.325 -0.173 ----- 3.639 2.149 -1.296 RESID 189 (Y): 3.525 0.257 ----- -2.230 2.472 0.472 RESID 190 (H): 4.172 0.915 ----- -0.576 0.823 0.193 RESID 191 (S): 3.279 -0.562 ----- 0.217 -0.366 0.191 RESID 192 (S): 2.714 0.138 ----- -0.619 -1.194 -0.527 RESID 193 (A): 3.953 0.389 ----- 0.348 -0.722 0.012 RESID 194 (K): 6.176 -0.038 ----- 0.418 -1.357 0.368 RESID 195 (S): 1.902 0.252 ----- -0.588 0.765 -0.662 RESID 196 (H): 3.514 -0.173 ----- -2.234 -1.672 -0.492 RESID 197 (L): -2.118 -0.012 ----- -3.449 -1.164 -0.043 RESID 198 (K): -1.731 0.132 ----- -1.623 0.365 -0.610 RESID 199 (S): -1.966 0.162 ----- 1.021 0.579 0.160 RESID 200 (L): 2.876 0.050 ----- -2.358 -0.532 0.712 RESID 201 (G): 3.325 ----- ----- -2.186 ----- 0.342 RESID 202 (E): 6.993 -0.052 ----- -1.830 2.950 0.106 RESID 203 (K): ----- ----- ----- 1.127 -0.573 ----- RESID 204 (A): 3.990 -0.247 ----- 1.296 -2.434 1.038 RESID 205 (R): 1.868 -0.072 ----- 1.228 -1.087 -0.160 RESID 206 (P): ----- ----- ----- -1.230 1.282 ----- RESID 207 (A): 0.871 -0.016 ----- -1.344 -1.669 -0.020 RESID 208 (L): -0.179 0.325 ----- -1.859 -1.114 0.300 RESID 209 (E): 2.125 0.248 ----- -3.497 -0.178 -0.119 RESID 210 (D): 1.333 -0.385 ----- -2.085 -3.734 0.550 RESID 211 (L): 3.308 0.042 ----- 1.006 -2.058 1.155 RESID 212 (R): 0.907 0.231 ----- -1.463 -0.808 0.139 RESID 213 (H): ----- ----- ----- -0.262 1.535 ----- RESID 214 (S): 0.039 -0.197 ----- 4.182 0.491 1.099 RESID 215 (L): 2.781 0.085 ----- 1.061 -2.800 -0.166 DATA CS_STAT_INFO N RMS: 3.232 ppm Count: 200 Average Difference: -1.156 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 204 Average Difference: -0.104 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.217 ppm Count: 212 Average Difference: 1.137 +/- 1.908 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 205 Average Difference: 0.445 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 200 Average Difference: -0.155 +/- 0.580 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 120.915 0.763 RESID 2 (E): HA 4.488 4.488 4.489 -0.001 RESID 2 (E): CA 56.418 56.418 55.261 1.157 RESID 2 (E): CB 29.014 29.014 30.378 -1.364 RESID 2 (E): H 8.276 8.276 8.094 0.182 RESID 3 (P): CA 62.923 62.923 63.555 -0.632 RESID 3 (P): CB 31.547 31.547 31.093 0.454 RESID 4 (Q): N 121.147 121.147 123.237 -2.090 RESID 4 (Q): HA 4.349 4.349 4.511 -0.162 RESID 4 (Q): CA 55.450 55.450 55.684 -0.234 RESID 4 (Q): CB 28.854 28.854 31.386 -2.532 RESID 4 (Q): H 8.500 8.500 8.326 0.174 RESID 5 (S): N 117.429 117.429 113.591 3.838 RESID 5 (S): HA 4.329 4.329 3.414 0.915 RESID 5 (S): CA 58.100 58.100 58.135 -0.035 RESID 5 (S): CB 63.485 63.485 64.058 -0.573 RESID 5 (S): H 8.370 8.370 8.399 -0.029 RESID 6 (Q): N 123.803 123.803 121.883 1.920 RESID 6 (Q): CA 56.330 56.330 58.701 -2.371 RESID 6 (Q): CB 28.800 28.800 28.800 0.000 RESID 6 (Q): H 8.620 8.620 8.248 0.372 RESID 7 (W): N 119.022 119.022 118.369 0.653 RESID 7 (W): HA 4.394 4.394 4.416 -0.022 RESID 7 (W): CA 59.800 59.800 59.739 0.061 RESID 7 (W): CB 27.800 27.800 27.976 -0.176 RESID 7 (W): H 7.970 7.970 8.484 -0.514 RESID 8 (D): N 121.678 121.678 119.791 1.887 RESID 8 (D): HA 4.409 4.409 4.227 0.182 RESID 8 (D): CA 56.912 56.912 57.372 -0.460 RESID 8 (D): CB 38.400 38.400 39.771 -1.371 RESID 8 (D): H 8.440 8.440 7.526 0.914 RESID 9 (K): N 120.616 120.616 120.753 -0.137 RESID 9 (K): HA 4.090 4.090 4.011 0.079 RESID 9 (K): CA 58.277 58.277 59.326 -1.049 RESID 9 (K): CB 31.550 31.550 32.581 -1.031 RESID 9 (K): H 7.830 7.830 7.132 0.698 RESID 10 (V): N 118.491 118.491 115.429 3.062 RESID 10 (V): HA 3.830 3.830 4.168 -0.338 RESID 10 (V): CA 65.630 65.630 66.532 -0.902 RESID 10 (V): CB 31.300 31.300 31.276 0.024 RESID 10 (V): H 7.160 7.160 8.189 -1.029 RESID 11 (K): N 122.210 122.210 118.871 3.339 RESID 11 (K): HA 3.880 3.880 3.852 0.028 RESID 11 (K): CA 59.460 59.460 59.317 0.143 RESID 11 (K): CB 31.200 31.200 31.960 -0.760 RESID 11 (K): H 8.660 8.660 7.622 1.038 RESID 12 (D): N 119.553 119.553 120.694 -1.141 RESID 12 (D): HA 4.140 4.140 4.356 -0.216 RESID 12 (D): CA 57.381 57.381 57.144 0.237 RESID 12 (D): CB 39.800 39.800 40.827 -1.027 RESID 12 (D): H 7.790 7.790 7.847 -0.057 RESID 13 (F): N 116.500 116.500 118.539 -2.039 RESID 13 (F): HA 4.690 4.690 4.192 0.498 RESID 13 (F): CA 58.662 58.662 60.299 -1.637 RESID 13 (F): CB 38.700 38.700 37.819 0.881 RESID 13 (F): H 7.680 7.680 7.671 0.009 RESID 14 (A): N 122.209 122.209 122.590 -0.381 RESID 14 (A): HA 4.008 4.008 3.759 0.249 RESID 14 (A): CA 54.550 54.550 54.709 -0.159 RESID 14 (A): CB 17.250 17.250 17.947 -0.697 RESID 14 (A): H 8.760 8.760 7.328 1.432 RESID 15 (N): N 119.553 119.553 115.477 4.076 RESID 15 (N): HA 4.520 4.520 4.391 0.129 RESID 15 (N): CA 56.084 56.084 55.065 1.019 RESID 15 (N): CB 38.544 38.544 38.595 -0.051 RESID 15 (N): H 8.930 8.930 7.494 1.436 RESID 16 (V): N 116.897 116.897 121.489 -4.592 RESID 16 (V): HA 3.590 3.590 3.647 -0.057 RESID 16 (V): CA 64.600 64.600 67.686 -3.086 RESID 16 (V): CB 31.800 31.800 31.704 0.096 RESID 16 (V): H 7.870 7.870 7.491 0.379 RESID 17 (Y): N 112.116 112.116 117.407 -5.291 RESID 17 (Y): HA 4.751 4.751 4.377 0.374 RESID 17 (Y): CA 59.040 59.040 60.517 -1.477 RESID 17 (Y): CB 39.060 39.060 37.174 1.886 RESID 17 (Y): H 8.000 8.000 8.188 -0.188 RESID 18 (V): N 114.241 114.241 120.742 -6.501 RESID 18 (V): HA 4.220 4.220 3.374 0.846 RESID 18 (V): CA 63.520 63.520 66.544 -3.024 RESID 18 (V): CB 31.128 31.128 31.346 -0.218 RESID 18 (V): H 7.600 7.600 6.805 0.795 RESID 19 (D): N 123.272 123.272 119.912 3.360 RESID 19 (D): HA 4.523 4.523 4.351 0.172 RESID 19 (D): CA 56.445 56.445 57.158 -0.713 RESID 19 (D): CB 38.700 38.700 40.733 -2.033 RESID 19 (D): H 8.890 8.890 8.134 0.756 RESID 20 (A): N 118.491 118.491 122.696 -4.205 RESID 20 (A): HA 4.230 4.230 4.303 -0.073 RESID 20 (A): CA 54.100 54.100 55.325 -1.225 RESID 20 (A): CB 18.760 18.760 18.953 -0.193 RESID 20 (A): H 6.630 6.630 7.527 -0.897 RESID 21 (V): N 116.897 116.897 116.955 -0.058 RESID 21 (V): HA 3.664 3.664 3.762 -0.098 RESID 21 (V): CA 66.200 66.200 65.799 0.401 RESID 21 (V): CB 30.460 30.460 31.528 -1.068 RESID 21 (V): H 7.410 7.410 7.690 -0.280 RESID 22 (K): N 121.147 121.147 120.137 1.010 RESID 22 (K): HA 4.222 4.222 4.076 0.146 RESID 22 (K): CA 59.300 59.300 59.141 0.159 RESID 22 (K): CB 31.100 31.100 32.068 -0.968 RESID 22 (K): H 8.180 8.180 8.267 -0.087 RESID 23 (D): N 121.278 121.278 119.514 1.764 RESID 23 (D): HA 4.566 4.566 4.514 0.052 RESID 23 (D): CA 56.300 56.300 56.983 -0.683 RESID 23 (D): CB 38.800 38.800 40.860 -2.060 RESID 23 (D): H 8.860 8.860 7.983 0.877 RESID 24 (S): N 118.491 118.491 115.130 3.361 RESID 24 (S): HA 4.132 4.132 3.944 0.188 RESID 24 (S): CA 61.600 61.600 60.828 0.772 RESID 24 (S): CB 62.442 62.442 62.126 0.316 RESID 24 (S): H 7.950 7.950 8.263 -0.313 RESID 25 (G): N 108.377 108.377 110.741 -2.364 RESID 25 (G): CA 44.400 44.400 46.673 -2.273 RESID 25 (G): H 7.560 7.560 7.648 -0.088 RESID 26 (R): N 124.240 124.240 121.815 2.425 RESID 26 (R): HA 4.303 4.303 4.152 0.151 RESID 26 (R): CA 54.000 54.000 59.274 -5.274 RESID 26 (R): CB 28.240 28.240 30.044 -1.804 RESID 26 (R): H 8.200 8.200 7.693 0.507 RESID 27 (D): N 121.678 121.678 118.765 2.913 RESID 27 (D): HA 4.211 4.211 4.566 -0.355 RESID 27 (D): CA 58.380 58.380 56.978 1.402 RESID 27 (D): CB 40.400 40.400 41.376 -0.976 RESID 27 (D): H 7.880 7.880 7.707 0.173 RESID 28 (Y): N 121.440 121.440 121.195 0.245 RESID 28 (Y): HA 4.480 4.480 4.277 0.203 RESID 28 (Y): CA 57.800 57.800 60.344 -2.544 RESID 28 (Y): CB 38.322 38.322 38.763 -0.441 RESID 28 (Y): H 8.020 8.020 8.207 -0.187 RESID 29 (V): N 123.272 123.272 118.984 4.288 RESID 29 (V): HA 4.040 4.040 3.573 0.467 RESID 29 (V): CA 66.400 66.400 64.451 1.948 RESID 29 (V): CB 30.500 30.500 31.130 -0.630 RESID 29 (V): H 8.280 8.280 8.307 -0.027 RESID 30 (S): N 117.429 117.429 116.308 1.121 RESID 30 (S): HA 4.000 4.000 4.017 -0.017 RESID 30 (S): CA 61.070 61.070 61.732 -0.662 RESID 30 (S): CB 62.000 62.000 62.871 -0.871 RESID 30 (S): H 8.930 8.930 7.707 1.223 RESID 31 (Q): N 121.147 121.147 121.175 -0.028 RESID 31 (Q): HA 4.136 4.136 4.044 0.092 RESID 31 (Q): CA 58.210 58.210 58.359 -0.149 RESID 31 (Q): CB 27.600 27.600 28.319 -0.719 RESID 31 (Q): H 7.740 7.740 7.357 0.383 RESID 32 (F): N 117.429 117.429 119.593 -2.164 RESID 32 (F): HA 4.020 4.020 3.924 0.096 RESID 32 (F): CA 60.600 60.600 61.089 -0.489 RESID 32 (F): CB 36.896 36.896 38.570 -1.674 RESID 32 (F): H 7.200 7.200 7.517 -0.317 RESID 33 (E): N 122.210 122.210 117.792 4.418 RESID 33 (E): HA 4.769 4.769 3.574 1.195 RESID 33 (E): CA 59.220 59.220 58.949 0.271 RESID 33 (E): CB 29.240 29.240 29.097 0.143 RESID 33 (E): H 8.160 8.160 7.639 0.521 RESID 34 (S): N 109.991 109.991 113.558 -3.567 RESID 34 (S): HA 4.309 4.309 4.269 0.040 RESID 34 (S): CA 58.240 58.240 61.033 -2.793 RESID 34 (S): CB 63.260 63.260 62.727 0.533 RESID 34 (S): H 7.890 7.890 7.531 0.359 RESID 35 (S): N 120.085 120.085 119.003 1.082 RESID 35 (S): HA 4.354 4.354 4.103 0.251 RESID 35 (S): CA 58.100 58.100 61.989 -3.889 RESID 35 (S): CB 64.398 64.398 62.908 1.490 RESID 35 (S): H 7.420 7.420 8.195 -0.775 RESID 36 (S): N 116.130 116.130 118.623 -2.493 RESID 36 (S): HA 4.350 4.350 4.118 0.232 RESID 36 (S): CA 58.600 58.600 61.973 -3.373 RESID 36 (S): CB 63.370 63.370 62.823 0.547 RESID 36 (S): H 8.100 8.100 7.570 0.530 RESID 37 (L): N 121.678 121.678 121.531 0.147 RESID 37 (L): HA 4.222 4.222 4.100 0.122 RESID 37 (L): CA 56.400 56.400 57.038 -0.637 RESID 37 (L): CB 41.200 41.200 41.810 -0.611 RESID 37 (L): H 8.290 8.290 7.399 0.891 RESID 38 (G): N 108.400 108.400 105.584 2.816 RESID 38 (G): CA 46.220 46.220 46.530 -0.310 RESID 38 (G): H 7.280 7.280 8.037 -0.757 RESID 39 (Q): N 120.920 120.920 122.762 -1.842 RESID 39 (Q): HA 4.092 4.092 4.056 0.036 RESID 39 (Q): CA 57.423 57.423 58.858 -1.435 RESID 39 (Q): CB 28.847 28.847 28.484 0.363 RESID 39 (Q): H 8.360 8.360 7.967 0.393 RESID 40 (Q): N 118.648 118.648 118.818 -0.170 RESID 40 (Q): HA 4.040 4.040 4.085 -0.045 RESID 40 (Q): CA 57.471 57.471 58.516 -1.045 RESID 40 (Q): CB 28.777 28.777 28.393 0.384 RESID 40 (Q): H 7.630 7.630 7.698 -0.068 RESID 41 (L): N 116.800 116.800 121.983 -5.183 RESID 41 (L): HA 4.222 4.222 3.987 0.235 RESID 41 (L): CA 55.400 55.400 58.149 -2.749 RESID 41 (L): CB 41.754 41.754 42.104 -0.350 RESID 41 (L): H 8.010 8.010 7.795 0.215 RESID 42 (N): N 115.840 115.840 117.361 -1.521 RESID 42 (N): HA 4.485 4.485 4.339 0.146 RESID 42 (N): CA 53.500 53.500 56.277 -2.777 RESID 42 (N): CB 37.000 37.000 38.580 -1.580 RESID 42 (N): H 7.840 7.840 7.805 0.035 RESID 43 (L): N 118.490 118.490 120.790 -2.300 RESID 43 (L): HA 4.480 4.480 3.898 0.582 RESID 43 (L): CA 55.502 55.502 57.544 -2.042 RESID 43 (L): CB 41.200 41.200 41.025 0.175 RESID 43 (L): H 9.670 9.670 7.925 1.745 RESID 44 (N): N 119.553 119.553 117.470 2.083 RESID 44 (N): HA 4.520 4.520 4.518 0.002 RESID 44 (N): CA 52.770 52.770 56.715 -3.945 RESID 44 (N): CB 36.200 36.200 38.418 -2.218 RESID 44 (N): H 8.950 8.950 8.037 0.913 RESID 45 (L): N 119.553 119.553 117.596 1.957 RESID 45 (L): HA 4.048 4.048 4.261 -0.213 RESID 45 (L): CA 55.569 55.569 57.587 -2.018 RESID 45 (L): CB 41.250 41.250 41.483 -0.232 RESID 45 (L): H 8.970 8.970 7.387 1.583 RESID 46 (L): N 116.900 116.900 119.492 -2.592 RESID 46 (L): HA 4.351 4.351 4.187 0.164 RESID 46 (L): CA 54.684 54.684 57.699 -3.015 RESID 46 (L): CB 39.800 39.800 42.585 -2.785 RESID 46 (L): H 8.450 8.450 7.118 1.332 RESID 47 (E): N 122.741 122.741 119.156 3.585 RESID 47 (E): HA 4.018 4.018 3.981 0.037 RESID 47 (E): CA 58.280 58.280 59.233 -0.953 RESID 47 (E): CB 28.800 28.800 28.877 -0.077 RESID 47 (E): H 7.490 7.490 8.444 -0.954 RESID 48 (N): N 117.200 117.200 119.465 -2.265 RESID 48 (N): HA 4.300 4.300 4.474 -0.174 RESID 48 (N): CA 53.550 53.550 55.778 -2.228 RESID 48 (N): CB 38.490 38.490 38.408 0.082 RESID 48 (N): H 8.450 8.450 8.559 -0.109 RESID 49 (W): N 119.320 119.320 118.895 0.425 RESID 49 (W): HA 4.300 4.300 4.563 -0.263 RESID 49 (W): CA 56.200 56.200 59.199 -2.999 RESID 49 (W): CB 27.800 27.800 29.821 -2.021 RESID 49 (W): H 8.050 8.050 7.772 0.278 RESID 50 (D): N 124.860 124.860 118.129 6.731 RESID 50 (D): HA 4.690 4.690 4.363 0.327 RESID 50 (D): CA 54.180 54.180 56.367 -2.187 RESID 50 (D): CB 40.318 40.318 42.164 -1.846 RESID 50 (D): H 8.470 8.470 7.657 0.813 RESID 51 (T): N 114.240 114.240 112.418 1.822 RESID 51 (T): HA 4.250 4.250 4.337 -0.087 RESID 51 (T): CA 61.800 61.800 62.264 -0.465 RESID 51 (T): CB 69.000 69.000 68.878 0.122 RESID 51 (T): H 7.920 7.920 8.253 -0.333 RESID 52 (L): N 124.335 124.335 120.994 3.341 RESID 52 (L): HA 4.261 4.261 4.137 0.124 RESID 52 (L): CA 54.800 54.800 55.930 -1.130 RESID 52 (L): CB 41.200 41.200 41.008 0.192 RESID 52 (L): H 8.000 8.000 8.413 -0.413 RESID 53 (G): N 109.991 109.991 108.606 1.385 RESID 53 (G): CA 44.700 44.700 45.084 -0.384 RESID 53 (G): H 8.450 8.450 8.535 -0.085 RESID 54 (S): N 113.710 113.710 113.742 -0.032 RESID 54 (S): HA 4.480 4.480 4.421 0.059 RESID 54 (S): CA 57.300 57.300 58.351 -1.051 RESID 54 (S): CB 63.100 63.100 64.424 -1.324 RESID 54 (S): H 8.060 8.060 8.063 -0.003 RESID 55 (T): N 116.897 116.897 117.221 -0.324 RESID 55 (T): HA 4.044 4.044 4.595 -0.551 RESID 55 (T): CA 61.700 61.700 63.093 -1.393 RESID 55 (T): CB 69.800 69.800 70.587 -0.786 RESID 55 (T): H 8.210 8.210 8.716 -0.506 RESID 56 (V): N 123.300 123.300 115.354 7.946 RESID 56 (V): HA 3.793 3.793 4.496 -0.703 RESID 56 (V): CA 66.384 66.384 61.931 4.453 RESID 56 (V): CB 30.268 30.268 31.875 -1.607 RESID 56 (V): H 8.280 8.280 7.589 0.691 RESID 57 (S): N 117.429 117.429 118.445 -1.016 RESID 57 (S): HA 4.136 4.136 4.492 -0.356 RESID 57 (S): CA 61.100 61.100 59.986 1.114 RESID 57 (S): CB 62.800 62.800 63.805 -1.005 RESID 57 (S): H 7.850 7.850 8.636 -0.786 RESID 58 (Q): N 128.580 128.580 117.518 11.062 RESID 58 (Q): HA 4.260 4.260 4.267 -0.007 RESID 58 (Q): CA 56.642 56.642 57.961 -1.319 RESID 58 (Q): CB 29.023 29.023 29.211 -0.188 RESID 58 (Q): H 7.990 7.990 8.087 -0.097 RESID 59 (L): N 122.210 122.210 120.243 1.967 RESID 59 (L): HA 4.310 4.310 4.086 0.224 RESID 59 (L): CA 55.300 55.300 59.670 -4.370 RESID 59 (L): CB 41.160 41.160 41.243 -0.083 RESID 59 (L): H 8.050 8.050 8.655 -0.605 RESID 60 (Q): N 120.085 120.085 118.638 1.447 RESID 60 (Q): HA 4.222 4.222 4.131 0.091 RESID 60 (Q): CA 55.960 55.960 59.434 -3.474 RESID 60 (Q): CB 27.900 27.900 27.971 -0.071 RESID 60 (Q): H 8.210 8.210 8.592 -0.382 RESID 61 (E): N 120.920 120.920 118.376 2.544 RESID 61 (E): HA 4.216 4.216 3.989 0.227 RESID 61 (E): CA 56.900 56.900 59.357 -2.457 RESID 61 (E): CB 28.500 28.500 29.216 -0.716 RESID 61 (E): H 8.590 8.590 8.695 -0.105 RESID 62 (R): N 118.833 118.833 118.474 0.359 RESID 62 (R): HA 4.161 4.161 4.218 -0.057 RESID 62 (R): CA 58.030 58.030 57.488 0.542 RESID 62 (R): CB 29.400 29.400 29.973 -0.573 RESID 62 (R): H 7.680 7.680 8.221 -0.541 RESID 63 (L): N 118.790 118.790 120.262 -1.472 RESID 63 (L): HA 4.100 4.100 4.084 0.016 RESID 63 (L): CA 56.360 56.360 57.593 -1.233 RESID 63 (L): CB 41.130 41.130 41.360 -0.230 RESID 63 (L): H 8.320 8.320 7.852 0.468 RESID 64 (G): N 104.679 104.679 108.112 -3.433 RESID 64 (G): CA 44.145 44.145 47.992 -3.847 RESID 64 (G): H 7.220 7.220 8.263 -1.043 RESID 65 (P): CA 62.817 62.817 64.789 -1.972 RESID 65 (P): CB 31.290 31.290 31.394 -0.104 RESID 66 (L): N 124.866 124.866 120.821 4.045 RESID 66 (L): HA 4.609 4.609 4.163 0.446 RESID 66 (L): CA 52.900 52.900 58.650 -5.750 RESID 66 (L): CB 43.200 43.200 41.056 2.144 RESID 66 (L): H 8.550 8.550 8.036 0.514 RESID 67 (T): N 112.116 112.116 112.959 -0.843 RESID 67 (T): HA 4.824 4.824 4.392 0.432 RESID 67 (T): CA 59.240 59.240 66.138 -6.898 RESID 67 (T): CB 71.550 71.550 68.955 2.595 RESID 67 (T): H 7.650 7.650 7.818 -0.168 RESID 68 (R): N 120.085 120.085 119.858 0.227 RESID 68 (R): HA 4.230 4.230 3.961 0.269 RESID 68 (R): CA 58.600 58.600 59.272 -0.672 RESID 68 (R): CB 28.900 28.900 30.057 -1.157 RESID 68 (R): H 8.950 8.950 7.486 1.464 RESID 69 (D): N 116.366 116.366 120.078 -3.712 RESID 69 (D): HA 4.249 4.249 4.350 -0.101 RESID 69 (D): CA 56.100 56.100 58.235 -2.135 RESID 69 (D): CB 39.550 39.550 40.586 -1.036 RESID 69 (D): H 8.100 8.100 7.794 0.306 RESID 70 (F): N 119.553 119.553 118.783 0.770 RESID 70 (F): HA 4.090 4.090 3.984 0.106 RESID 70 (F): CA 60.700 60.700 59.401 1.299 RESID 70 (F): CB 38.100 38.100 37.708 0.392 RESID 70 (F): H 7.420 7.420 7.191 0.229 RESID 71 (W): N 120.085 120.085 122.402 -2.317 RESID 71 (W): HA 4.044 4.044 3.318 0.726 RESID 71 (W): CA 58.100 58.100 61.533 -3.433 RESID 71 (W): CB 28.100 28.100 28.755 -0.655 RESID 71 (W): H 6.950 6.950 7.053 -0.103 RESID 72 (D): N 121.450 121.450 117.731 3.719 RESID 72 (D): HA 4.310 4.310 3.398 0.912 RESID 72 (D): CA 55.350 55.350 56.630 -1.280 RESID 72 (D): CB 40.000 40.000 40.389 -0.389 RESID 72 (D): H 8.350 8.350 7.801 0.549 RESID 73 (N): N 117.200 117.200 118.436 -1.236 RESID 73 (N): HA 4.220 4.220 4.374 -0.154 RESID 73 (N): CA 54.500 54.500 56.448 -1.948 RESID 73 (N): CB 40.000 40.000 38.860 1.140 RESID 73 (N): H 7.700 7.700 7.743 -0.043 RESID 74 (L): N 123.600 123.600 119.947 3.653 RESID 74 (L): HA 4.350 4.350 4.422 -0.072 RESID 74 (L): CA 54.700 54.700 57.728 -3.028 RESID 74 (L): CB 41.400 41.400 42.242 -0.842 RESID 74 (L): H 8.330 8.330 8.417 -0.087 RESID 75 (E): N 121.400 121.400 120.690 0.710 RESID 75 (E): HA 4.000 4.000 3.797 0.203 RESID 75 (E): CA 58.200 58.200 59.131 -0.931 RESID 75 (E): CB 28.400 28.400 28.744 -0.344 RESID 75 (E): H 8.600 8.600 8.330 0.270 RESID 76 (K): N 118.000 118.000 118.691 -0.691 RESID 76 (K): HA 4.117 4.117 4.100 0.017 RESID 76 (K): CA 58.400 58.400 58.938 -0.538 RESID 76 (K): CB 32.480 32.480 32.500 -0.020 RESID 76 (K): H 7.690 7.690 7.398 0.292 RESID 77 (E): N 115.835 115.835 119.118 -3.283 RESID 77 (E): HA 4.310 4.310 3.990 0.320 RESID 77 (E): CA 54.785 54.785 60.168 -5.383 RESID 77 (E): CB 28.355 28.355 29.430 -1.075 RESID 77 (E): H 8.290 8.290 7.785 0.505 RESID 78 (T): N 120.300 120.300 112.505 7.795 RESID 78 (T): HA 4.410 4.410 3.918 0.492 RESID 78 (T): CA 68.100 68.100 66.818 1.282 RESID 78 (T): CB 69.451 69.451 68.424 1.027 RESID 78 (T): H 7.490 7.490 8.356 -0.866 RESID 79 (D): N 120.085 120.085 121.924 -1.839 RESID 79 (D): HA 4.480 4.480 4.353 0.127 RESID 79 (D): CA 57.426 57.426 57.328 0.098 RESID 79 (D): CB 39.240 39.240 40.808 -1.568 RESID 79 (D): H 8.880 8.880 7.761 1.119 RESID 80 (W): N 123.803 123.803 121.689 2.114 RESID 80 (W): HA 4.280 4.280 4.428 -0.148 RESID 80 (W): CA 60.660 60.660 61.396 -0.736 RESID 80 (W): CB 27.000 27.000 30.507 -3.507 RESID 80 (W): H 7.760 7.760 7.966 -0.206 RESID 81 (V): N 118.790 118.790 117.536 1.254 RESID 81 (V): HA 4.280 4.280 3.864 0.416 RESID 81 (V): CA 61.200 61.200 66.344 -5.144 RESID 81 (V): CB 29.900 29.900 31.758 -1.858 RESID 81 (V): H 8.160 8.160 9.030 -0.870 RESID 82 (R): N 119.190 119.190 119.512 -0.322 RESID 82 (R): HA 4.480 4.480 3.975 0.505 RESID 82 (R): CA 58.400 58.400 59.412 -1.012 RESID 82 (R): CB 29.800 29.800 29.955 -0.155 RESID 82 (R): H 7.100 7.100 8.492 -1.392 RESID 83 (Q): N 117.960 117.960 118.444 -0.484 RESID 83 (Q): HA 4.222 4.222 3.950 0.272 RESID 83 (Q): CA 55.600 55.600 58.848 -3.248 RESID 83 (Q): CB 28.550 28.550 28.413 0.137 RESID 83 (Q): H 8.050 8.050 7.610 0.440 RESID 84 (E): N 119.022 119.022 119.156 -0.134 RESID 84 (E): HA 4.100 4.100 3.902 0.198 RESID 84 (E): CA 57.300 57.300 58.616 -1.316 RESID 84 (E): CB 28.600 28.600 28.878 -0.278 RESID 84 (E): H 7.920 7.920 8.248 -0.328 RESID 85 (M): N 117.565 117.565 119.514 -1.949 RESID 85 (M): HA 4.265 4.265 4.025 0.240 RESID 85 (M): CA 55.020 55.020 58.925 -3.905 RESID 85 (M): CB 33.000 33.000 32.195 0.805 RESID 85 (M): H 8.230 8.230 7.813 0.417 RESID 86 (N): N 119.022 119.022 116.617 2.405 RESID 86 (N): HA 4.570 4.570 4.540 0.030 RESID 86 (N): CA 56.000 56.000 55.810 0.190 RESID 86 (N): CB 37.700 37.700 38.807 -1.107 RESID 86 (N): H 8.600 8.600 7.626 0.974 RESID 87 (K): N 120.273 120.273 120.769 -0.496 RESID 87 (K): HA 4.100 4.100 3.920 0.180 RESID 87 (K): CA 59.000 59.000 59.844 -0.844 RESID 87 (K): CB 30.900 30.900 32.227 -1.327 RESID 87 (K): H 7.220 7.220 7.946 -0.726 RESID 88 (D): N 121.147 121.147 119.361 1.786 RESID 88 (D): HA 4.480 4.480 4.369 0.111 RESID 88 (D): CA 56.840 56.840 57.352 -0.512 RESID 88 (D): CB 39.450 39.450 40.555 -1.105 RESID 88 (D): H 7.390 7.390 8.057 -0.667 RESID 89 (L): N 122.741 122.741 119.574 3.167 RESID 89 (L): HA 4.470 4.470 3.930 0.540 RESID 89 (L): CA 57.000 57.000 58.398 -1.399 RESID 89 (L): CB 41.000 41.000 42.090 -1.090 RESID 89 (L): H 8.910 8.910 7.499 1.411 RESID 90 (E): N 119.553 119.553 117.609 1.944 RESID 90 (E): HA 4.050 4.050 4.127 -0.077 RESID 90 (E): CA 59.100 59.100 58.435 0.665 RESID 90 (E): CB 28.556 28.556 29.591 -1.035 RESID 90 (E): H 8.260 8.260 7.874 0.386 RESID 91 (E): N 119.190 119.190 120.176 -0.986 RESID 91 (E): HA 4.136 4.136 4.125 0.011 RESID 91 (E): CA 58.600 58.600 59.320 -0.720 RESID 91 (E): CB 28.600 28.600 29.981 -1.381 RESID 91 (E): H 7.470 7.470 8.176 -0.706 RESID 92 (V): N 122.230 122.230 115.782 6.448 RESID 92 (V): HA 3.837 3.837 3.880 -0.043 RESID 92 (V): CA 65.900 65.900 66.443 -0.543 RESID 92 (V): CB 29.200 29.200 32.011 -2.811 RESID 92 (V): H 8.420 8.420 8.257 0.163 RESID 93 (K): N 121.300 121.300 118.769 2.531 RESID 93 (K): HA 3.836 3.836 4.142 -0.306 RESID 93 (K): CA 59.900 59.900 58.744 1.156 RESID 93 (K): CB 31.277 31.277 31.874 -0.597 RESID 93 (K): H 9.000 9.000 7.688 1.312 RESID 94 (Q): N 116.900 116.900 117.161 -0.261 RESID 94 (Q): HA 4.094 4.094 4.328 -0.234 RESID 94 (Q): CA 57.731 57.731 57.928 -0.198 RESID 94 (Q): CB 27.700 27.700 28.448 -0.748 RESID 94 (Q): H 7.320 7.320 7.742 -0.422 RESID 95 (K): N 119.190 119.190 119.515 -0.325 RESID 95 (K): HA 4.137 4.137 4.258 -0.121 RESID 95 (K): CA 57.700 57.700 58.037 -0.337 RESID 95 (K): CB 31.800 31.800 33.238 -1.438 RESID 95 (K): H 7.590 7.590 7.680 -0.090 RESID 96 (V): N 111.000 111.000 116.232 -5.232 RESID 96 (V): HA 4.138 4.138 3.460 0.678 RESID 96 (V): CA 61.600 61.600 65.626 -4.027 RESID 96 (V): CB 31.500 31.500 31.473 0.027 RESID 96 (V): H 7.960 7.960 7.638 0.322 RESID 97 (Q): N 122.210 122.210 119.106 3.104 RESID 97 (Q): HA 4.030 4.030 4.230 -0.200 RESID 97 (Q): CA 59.226 59.226 57.933 1.293 RESID 97 (Q): CB 24.578 24.578 26.593 -2.015 RESID 97 (Q): H 7.380 7.380 8.275 -0.895 RESID 98 (P): CA 65.400 65.400 63.197 2.203 RESID 98 (P): CB 30.336 30.336 32.217 -1.881 RESID 99 (Y): N 116.900 116.900 116.903 -0.003 RESID 99 (Y): HA 4.480 4.480 4.130 0.350 RESID 99 (Y): CA 58.446 58.446 59.105 -0.659 RESID 99 (Y): CB 36.344 36.344 37.150 -0.806 RESID 99 (Y): H 7.100 7.100 7.900 -0.800 RESID 100 (L): N 123.270 123.270 122.970 0.300 RESID 100 (L): HA 3.964 3.964 4.726 -0.762 RESID 100 (L): CA 57.300 57.300 54.895 2.405 RESID 100 (L): CB 40.950 40.950 42.873 -1.923 RESID 100 (L): H 7.500 7.500 7.772 -0.272 RESID 101 (D): N 119.500 119.500 119.307 0.193 RESID 101 (D): HA 3.810 3.810 4.678 -0.868 RESID 101 (D): CA 58.200 58.200 54.410 3.790 RESID 101 (D): CB 39.100 39.100 40.147 -1.046 RESID 101 (D): H 8.450 8.450 8.099 0.351 RESID 102 (E): N 121.221 121.221 121.714 -0.493 RESID 102 (E): HA 4.222 4.222 3.914 0.308 RESID 102 (E): CA 59.200 59.200 59.435 -0.235 RESID 102 (E): CB 31.100 31.100 29.158 1.942 RESID 102 (E): H 8.190 8.190 8.632 -0.442 RESID 103 (F): N 124.065 124.065 118.600 5.465 RESID 103 (F): HA 4.520 4.520 4.325 0.195 RESID 103 (F): CA 57.183 57.183 60.628 -3.445 RESID 103 (F): CB 38.608 38.608 37.616 0.992 RESID 103 (F): H 8.170 8.170 7.120 1.050 RESID 104 (Q): N 123.272 123.272 118.302 4.970 RESID 104 (Q): HA 4.222 4.222 4.108 0.114 RESID 104 (Q): CA 55.460 55.460 58.700 -3.240 RESID 104 (Q): CB 29.200 29.200 28.482 0.718 RESID 104 (Q): H 8.030 8.030 8.478 -0.448 RESID 105 (K): N 119.600 119.600 121.214 -1.614 RESID 105 (K): HA 4.136 4.136 4.113 0.023 RESID 105 (K): CA 57.830 57.830 59.066 -1.236 RESID 105 (K): CB 32.220 32.220 32.112 0.108 RESID 105 (K): H 7.800 7.800 8.459 -0.659 RESID 106 (K): N 117.960 117.960 121.309 -3.349 RESID 106 (K): HA 4.093 4.093 4.062 0.031 RESID 106 (K): CA 57.860 57.860 59.378 -1.518 RESID 106 (K): CB 32.080 32.080 31.792 0.288 RESID 106 (K): H 7.740 7.740 7.953 -0.213 RESID 107 (W): N 119.320 119.320 119.556 -0.236 RESID 107 (W): HA 4.310 4.310 4.315 -0.005 RESID 107 (W): CA 54.900 54.900 60.009 -5.109 RESID 107 (W): CB 28.400 28.400 29.450 -1.050 RESID 107 (W): H 8.390 8.390 7.686 0.704 RESID 108 (K): N 120.390 120.390 119.573 0.817 RESID 108 (K): HA 4.350 4.350 3.852 0.498 RESID 108 (K): CA 58.170 58.170 58.202 -0.032 RESID 108 (K): CB 30.250 30.250 32.030 -1.780 RESID 108 (K): H 7.420 7.420 7.952 -0.532 RESID 109 (E): N 120.220 120.220 119.808 0.412 RESID 109 (E): HA 3.922 3.922 4.034 -0.112 RESID 109 (E): CA 58.230 58.230 59.164 -0.934 RESID 109 (E): CB 29.230 29.230 29.579 -0.349 RESID 109 (E): H 7.800 7.800 7.521 0.279 RESID 110 (D): N 121.678 121.678 120.010 1.668 RESID 110 (D): HA 4.096 4.096 4.256 -0.160 RESID 110 (D): CA 57.514 57.514 57.270 0.244 RESID 110 (D): CB 40.005 40.005 40.556 -0.551 RESID 110 (D): H 8.220 8.220 8.460 -0.240 RESID 111 (V): N 123.537 123.537 117.827 5.710 RESID 111 (V): CA 66.380 66.380 65.994 0.386 RESID 111 (V): CB 30.800 30.800 30.975 -0.175 RESID 111 (V): H 9.170 9.170 7.270 1.900 RESID 112 (E): N 120.200 120.200 120.877 -0.677 RESID 112 (E): HA 4.179 4.179 3.992 0.187 RESID 112 (E): CA 58.431 58.431 59.353 -0.923 RESID 112 (E): CB 27.878 27.878 29.342 -1.464 RESID 112 (E): H 7.540 7.540 7.509 0.031 RESID 113 (L): N 120.815 120.815 118.780 2.035 RESID 113 (L): HA 4.439 4.439 3.819 0.620 RESID 113 (L): CA 53.800 53.800 57.758 -3.958 RESID 113 (L): CB 41.060 41.060 40.803 0.258 RESID 113 (L): H 7.900 7.900 7.483 0.417 RESID 114 (Y): N 120.920 120.920 120.416 0.504 RESID 114 (Y): HA 4.520 4.520 4.021 0.499 RESID 114 (Y): CA 56.942 56.942 61.474 -4.532 RESID 114 (Y): CB 37.834 37.834 38.416 -0.582 RESID 114 (Y): H 8.370 8.370 8.226 0.144 RESID 115 (R): N 118.260 118.260 117.501 0.759 RESID 115 (R): HA 4.820 4.820 3.693 1.127 RESID 115 (R): CA 55.700 55.700 59.620 -3.920 RESID 115 (R): CB 30.600 30.600 29.666 0.934 RESID 115 (R): H 7.630 7.630 7.819 -0.189 RESID 116 (Q): N 116.670 116.670 117.119 -0.449 RESID 116 (Q): HA 4.480 4.480 4.040 0.440 RESID 116 (Q): CA 57.100 57.100 58.042 -0.942 RESID 116 (Q): CB 28.060 28.060 28.267 -0.207 RESID 116 (Q): H 7.980 7.980 7.285 0.695 RESID 117 (K): N 119.200 119.200 120.078 -0.878 RESID 117 (K): HA 4.211 4.211 3.864 0.347 RESID 117 (K): CA 56.700 56.700 58.410 -1.710 RESID 117 (K): CB 32.100 32.100 31.518 0.582 RESID 117 (K): H 7.780 7.780 7.429 0.351 RESID 118 (A): N 122.740 122.740 119.498 3.242 RESID 118 (A): HA 4.179 4.179 3.763 0.416 RESID 118 (A): CA 52.100 52.100 53.102 -1.002 RESID 118 (A): CB 18.100 18.100 18.381 -0.281 RESID 118 (A): H 8.100 8.100 7.870 0.230 RESID 119 (S): N 115.840 115.840 113.572 2.268 RESID 119 (S): HA 4.210 4.210 4.786 -0.576 RESID 119 (S): CA 55.900 55.900 54.126 1.774 RESID 119 (S): CB 62.900 62.900 63.580 -0.680 RESID 119 (S): H 7.800 7.800 7.294 0.506 RESID 120 (P): CA 63.074 63.074 62.917 0.157 RESID 120 (P): CB 31.408 31.408 32.265 -0.857 RESID 121 (Q): N 120.800 120.800 126.409 -5.609 RESID 121 (Q): HA 4.350 4.350 4.171 0.179 RESID 121 (Q): CA 55.800 55.800 58.815 -3.015 RESID 121 (Q): CB 28.300 28.300 27.817 0.483 RESID 121 (Q): H 8.450 8.450 8.355 0.095 RESID 122 (G): N 109.991 109.991 107.009 2.982 RESID 122 (G): CA 44.500 44.500 46.294 -1.794 RESID 122 (G): H 8.380 8.380 8.911 -0.531 RESID 123 (A): N 124.866 124.866 125.886 -1.020 RESID 123 (A): HA 4.280 4.280 4.211 0.069 RESID 123 (A): CA 52.440 52.440 54.597 -2.157 RESID 123 (A): CB 18.530 18.530 18.558 -0.028 RESID 123 (A): H 8.200 8.200 7.859 0.341 RESID 124 (E): N 120.000 120.000 117.810 2.190 RESID 124 (E): HA 4.265 4.265 4.102 0.163 RESID 124 (E): CA 56.533 56.533 58.278 -1.745 RESID 124 (E): CB 29.150 29.150 29.526 -0.376 RESID 124 (E): H 8.510 8.510 7.670 0.840 RESID 125 (L): N 122.740 122.740 123.766 -1.026 RESID 125 (L): HA 4.222 4.222 4.057 0.165 RESID 125 (L): CA 55.600 55.600 58.090 -2.490 RESID 125 (L): CB 41.500 41.500 41.855 -0.354 RESID 125 (L): H 8.110 8.110 8.433 -0.323 RESID 126 (Q): N 120.616 120.616 116.144 4.472 RESID 126 (Q): HA 4.140 4.140 4.108 0.032 RESID 126 (Q): CA 56.600 56.600 57.934 -1.334 RESID 126 (Q): CB 28.200 28.200 28.438 -0.238 RESID 126 (Q): H 8.190 8.190 8.064 0.126 RESID 127 (E): N 121.221 121.221 119.577 1.644 RESID 127 (E): HA 4.480 4.480 4.058 0.422 RESID 127 (E): CA 57.800 57.800 59.109 -1.309 RESID 127 (E): CB 28.000 28.000 29.794 -1.794 RESID 127 (E): H 8.130 8.130 7.772 0.358 RESID 128 (S): N 117.960 117.960 115.065 2.895 RESID 128 (S): HA 4.140 4.140 4.304 -0.164 RESID 128 (S): CA 57.800 57.800 61.293 -3.493 RESID 128 (S): CB 63.860 63.860 63.439 0.421 RESID 128 (S): H 8.580 8.580 8.485 0.095 RESID 129 (A): N 132.300 132.300 123.291 9.009 RESID 129 (A): CA 53.505 53.505 52.987 0.518 RESID 129 (A): CB 18.600 18.600 19.000 -0.400 RESID 129 (A): H 7.980 7.980 7.878 0.102 RESID 130 (R): N 119.553 119.553 115.222 4.331 RESID 130 (R): HA 4.274 4.274 4.464 -0.190 RESID 130 (R): CA 55.300 55.300 55.450 -0.150 RESID 130 (R): CB 31.600 31.600 30.865 0.735 RESID 130 (R): H 8.150 8.150 7.553 0.597 RESID 131 (Q): N 117.960 117.960 119.259 -1.299 RESID 131 (Q): HA 4.350 4.350 4.513 -0.163 RESID 131 (Q): CA 56.066 56.066 56.088 -0.022 RESID 131 (Q): CB 29.000 29.000 29.561 -0.561 RESID 131 (Q): H 7.880 7.880 7.647 0.233 RESID 132 (K): N 121.357 121.357 120.039 1.318 RESID 132 (K): HA 4.136 4.136 4.415 -0.279 RESID 132 (K): CA 56.800 56.800 56.219 0.581 RESID 132 (K): CB 31.100 31.100 32.477 -1.377 RESID 132 (K): H 7.892 7.892 8.084 -0.192 RESID 133 (L): N 120.620 120.620 119.913 0.707 RESID 133 (L): HA 4.480 4.480 4.517 -0.037 RESID 133 (L): CA 53.900 53.900 54.954 -1.054 RESID 133 (L): CB 41.230 41.230 43.908 -2.678 RESID 133 (L): H 8.320 8.320 7.652 0.668 RESID 134 (Q): N 121.147 121.147 120.886 0.261 RESID 134 (Q): HA 4.222 4.222 4.383 -0.161 RESID 134 (Q): CA 56.146 56.146 55.078 1.068 RESID 134 (Q): CB 31.813 31.813 28.750 3.063 RESID 134 (Q): H 7.870 7.870 8.472 -0.602 RESID 135 (E): N 121.678 121.678 119.977 1.701 RESID 135 (E): HA 4.136 4.136 4.226 -0.090 RESID 135 (E): CA 55.904 55.904 56.632 -0.728 RESID 135 (E): CB 28.953 28.953 30.371 -1.418 RESID 135 (E): H 7.892 7.892 7.934 -0.042 RESID 136 (L): N 121.357 121.357 121.154 0.203 RESID 136 (L): HA 4.351 4.351 4.383 -0.032 RESID 136 (L): CA 54.765 54.765 56.181 -1.416 RESID 136 (L): CB 41.823 41.823 42.509 -0.686 RESID 136 (L): H 7.962 7.962 8.165 -0.203 RESID 137 (Q): N 124.866 124.866 120.067 4.799 RESID 137 (Q): HA 4.222 4.222 4.522 -0.300 RESID 137 (Q): CA 56.300 56.300 55.586 0.715 RESID 137 (Q): CB 28.000 28.000 29.717 -1.717 RESID 137 (Q): H 7.938 7.938 7.984 -0.046 RESID 138 (G): N 111.054 111.054 111.253 -0.199 RESID 138 (G): CA 44.800 44.800 44.966 -0.166 RESID 138 (G): H 8.410 8.410 8.227 0.183 RESID 139 (R): N 116.366 116.366 124.394 -8.028 RESID 139 (R): HA 4.230 4.230 4.414 -0.184 RESID 139 (R): CA 56.300 56.300 56.533 -0.233 RESID 139 (R): CB 28.700 28.700 30.763 -2.063 RESID 139 (R): H 8.080 8.080 8.307 -0.227 RESID 140 (L): N 126.460 126.460 118.399 8.061 RESID 140 (L): HA 4.220 4.220 3.984 0.236 RESID 140 (L): CA 56.500 56.500 55.444 1.056 RESID 140 (L): CB 41.496 41.496 39.620 1.875 RESID 140 (L): H 7.740 7.740 8.014 -0.274 RESID 141 (S): N 119.190 119.190 113.381 5.809 RESID 141 (S): HA 4.390 4.390 4.248 0.142 RESID 141 (S): CA 56.384 56.384 58.319 -1.935 RESID 141 (S): CB 62.996 62.996 62.280 0.716 RESID 141 (S): H 8.430 8.430 8.283 0.147 RESID 142 (P): CA 64.840 64.840 65.256 -0.416 RESID 142 (P): CB 31.345 31.345 31.519 -0.174 RESID 143 (V): N 116.900 116.900 117.569 -0.669 RESID 143 (V): HA 4.100 4.100 3.763 0.337 RESID 143 (V): CA 63.800 63.800 63.946 -0.146 RESID 143 (V): CB 31.400 31.400 30.288 1.112 RESID 143 (V): H 7.780 7.780 7.752 0.028 RESID 144 (A): N 125.700 125.700 122.089 3.611 RESID 144 (A): HA 4.390 4.390 4.164 0.226 RESID 144 (A): CA 54.200 54.200 55.046 -0.846 RESID 144 (A): CB 18.361 18.361 18.492 -0.131 RESID 144 (A): H 7.970 7.970 7.652 0.318 RESID 145 (E): N 120.000 120.000 118.397 1.603 RESID 145 (E): HA 3.920 3.920 3.942 -0.022 RESID 145 (E): CA 59.400 59.400 59.606 -0.206 RESID 145 (E): CB 28.400 28.400 28.768 -0.368 RESID 145 (E): H 8.600 8.600 7.862 0.738 RESID 146 (E): N 119.022 119.022 119.193 -0.171 RESID 146 (E): HA 4.050 4.050 4.037 0.013 RESID 146 (E): CA 58.422 58.422 58.496 -0.074 RESID 146 (E): CB 28.172 28.172 28.512 -0.340 RESID 146 (E): H 8.070 8.070 7.654 0.416 RESID 147 (F): N 117.023 117.023 117.865 -0.842 RESID 147 (F): HA 4.523 4.523 4.341 0.182 RESID 147 (F): CA 58.592 58.592 60.597 -2.005 RESID 147 (F): CB 40.344 40.344 38.111 2.233 RESID 147 (F): H 8.161 8.161 7.506 0.655 RESID 148 (R): N 120.085 120.085 120.925 -0.840 RESID 148 (R): HA 4.136 4.136 4.021 0.115 RESID 148 (R): CA 57.700 57.700 60.031 -2.331 RESID 148 (R): CB 30.400 30.400 30.351 0.049 RESID 148 (R): H 8.325 8.325 8.206 0.119 RESID 149 (D): N 118.530 118.530 119.129 -0.599 RESID 149 (D): HA 4.310 4.310 4.352 -0.042 RESID 149 (D): CA 54.600 54.600 57.526 -2.926 RESID 149 (D): CB 41.000 41.000 40.930 0.070 RESID 149 (D): H 8.270 8.270 8.574 -0.304 RESID 150 (R): N 126.460 126.460 119.877 6.583 RESID 150 (R): HA 4.180 4.180 4.272 -0.092 RESID 150 (R): CA 56.850 56.850 57.917 -1.067 RESID 150 (R): CB 30.451 30.451 29.887 0.565 RESID 150 (R): H 7.860 7.860 8.273 -0.413 RESID 152 (R): CA 55.764 55.764 60.247 -4.483 RESID 152 (R): CB 30.014 30.014 30.151 -0.138 RESID 153 (T): N 115.832 115.832 112.735 3.097 RESID 153 (T): HA 4.350 4.350 4.008 0.342 RESID 153 (T): CA 61.200 61.200 66.042 -4.842 RESID 153 (T): CB 69.400 69.400 68.177 1.223 RESID 153 (T): H 8.170 8.170 8.130 0.040 RESID 154 (H): N 129.120 129.120 123.200 5.920 RESID 154 (H): HA 4.650 4.650 4.547 0.103 RESID 154 (H): CA 56.800 56.800 58.533 -1.733 RESID 154 (H): CB 30.400 30.400 29.563 0.837 RESID 154 (H): H 7.950 7.950 8.022 -0.072 RESID 155 (V): N 120.620 120.620 118.189 2.431 RESID 155 (V): HA 4.012 4.012 3.401 0.611 RESID 155 (V): CA 62.300 62.300 66.023 -3.723 RESID 155 (V): CB 31.600 31.600 30.766 0.834 RESID 155 (V): H 7.910 7.910 7.347 0.563 RESID 156 (D): N 121.147 121.147 121.265 -0.118 RESID 156 (D): HA 4.440 4.440 4.265 0.175 RESID 156 (D): CA 57.384 57.384 57.784 -0.400 RESID 156 (D): CB 40.140 40.140 40.806 -0.666 RESID 156 (D): H 8.100 8.100 8.550 -0.450 RESID 157 (S): N 116.366 116.366 116.104 0.262 RESID 157 (S): HA 4.220 4.220 4.173 0.047 RESID 157 (S): CA 61.500 61.500 62.129 -0.629 RESID 157 (S): CB 62.500 62.500 63.279 -0.779 RESID 157 (S): H 8.700 8.700 7.749 0.951 RESID 158 (L): N 123.272 123.272 122.782 0.490 RESID 158 (L): HA 4.520 4.520 4.031 0.489 RESID 158 (L): CA 57.140 57.140 58.563 -1.423 RESID 158 (L): CB 40.900 40.900 41.943 -1.043 RESID 158 (L): H 7.790 7.790 7.730 0.060 RESID 159 (R): N 119.553 119.553 116.558 2.995 RESID 159 (R): HA 4.530 4.530 4.105 0.425 RESID 159 (R): CA 56.800 56.800 59.223 -2.423 RESID 159 (R): CB 29.000 29.000 30.153 -1.153 RESID 159 (R): H 8.650 8.650 8.367 0.283 RESID 160 (T): N 115.304 115.304 114.659 0.645 RESID 160 (T): HA 3.880 3.880 4.100 -0.220 RESID 160 (T): CA 65.300 65.300 65.991 -0.691 RESID 160 (T): CB 68.900 68.900 68.324 0.576 RESID 160 (T): H 8.100 8.100 7.385 0.715 RESID 161 (Q): N 122.440 122.440 117.717 4.723 RESID 161 (Q): HA 4.220 4.220 4.459 -0.239 RESID 161 (Q): CA 56.900 56.900 57.414 -0.514 RESID 161 (Q): CB 26.160 26.160 28.931 -2.771 RESID 161 (Q): H 8.070 8.070 7.850 0.220 RESID 162 (L): N 115.398 115.398 120.892 -5.494 RESID 162 (L): HA 4.220 4.220 4.423 -0.203 RESID 162 (L): CA 56.500 56.500 56.068 0.432 RESID 162 (L): CB 41.000 41.000 40.513 0.487 RESID 162 (L): H 7.980 7.980 7.800 0.180 RESID 163 (A): N 122.210 122.210 123.402 -1.192 RESID 163 (A): HA 4.260 4.260 4.112 0.148 RESID 163 (A): CA 56.560 56.560 57.097 -0.537 RESID 163 (A): CB 15.000 15.000 16.107 -1.107 RESID 163 (A): H 7.460 7.460 8.382 -0.922 RESID 164 (P): CA 62.800 62.800 65.619 -2.819 RESID 164 (P): CB 31.500 31.500 31.307 0.193 RESID 165 (H): N 120.080 120.080 117.151 2.929 RESID 165 (H): HA 4.390 4.390 4.221 0.169 RESID 165 (H): CA 56.000 56.000 60.472 -4.472 RESID 165 (H): CB 28.400 28.400 29.541 -1.141 RESID 165 (H): H 8.060 8.060 7.916 0.144 RESID 166 (S): N 116.366 116.366 115.556 0.810 RESID 166 (S): HA 4.300 4.300 4.141 0.159 RESID 166 (S): CA 61.200 61.200 61.485 -0.285 RESID 166 (S): CB 63.000 63.000 63.214 -0.214 RESID 166 (S): H 8.040 8.040 8.475 -0.435 RESID 167 (E): N 121.678 121.678 121.361 0.317 RESID 167 (E): HA 3.922 3.922 4.077 -0.155 RESID 167 (E): CA 62.800 62.800 59.198 3.602 RESID 167 (E): CB 31.100 31.100 29.682 1.418 RESID 167 (E): H 7.760 7.760 7.644 0.116 RESID 168 (Q): N 121.147 121.147 120.017 1.130 RESID 168 (Q): HA 4.320 4.320 4.099 0.221 RESID 168 (Q): CA 55.300 55.300 59.215 -3.915 RESID 168 (Q): CB 28.200 28.200 28.945 -0.745 RESID 168 (Q): H 8.450 8.450 8.493 -0.043 RESID 170 (R): CA 58.370 58.370 59.253 -0.883 RESID 170 (R): CB 28.900 28.900 30.071 -1.171 RESID 171 (E): N 117.960 117.960 119.992 -2.032 RESID 171 (E): HA 4.140 4.140 4.180 -0.040 RESID 171 (E): CA 57.300 57.300 59.284 -1.984 RESID 171 (E): CB 29.200 29.200 29.966 -0.766 RESID 171 (E): H 7.730 7.730 7.957 -0.227 RESID 172 (S): N 116.366 116.366 117.164 -0.798 RESID 172 (S): HA 4.270 4.270 4.109 0.161 RESID 172 (S): CA 58.000 58.000 62.755 -4.755 RESID 172 (S): CB 63.000 63.000 63.040 -0.040 RESID 172 (S): H 8.320 8.320 8.646 -0.326 RESID 173 (L): N 124.866 124.866 120.906 3.960 RESID 173 (L): HA 4.352 4.352 4.055 0.297 RESID 173 (L): CA 54.540 54.540 57.698 -3.158 RESID 173 (L): CB 41.400 41.400 41.512 -0.112 RESID 173 (L): H 8.260 8.260 7.718 0.542 RESID 174 (A): N 126.460 126.460 121.316 5.144 RESID 174 (A): HA 4.270 4.270 3.823 0.447 RESID 174 (A): CA 55.400 55.400 54.785 0.615 RESID 174 (A): CB 17.200 17.200 18.031 -0.831 RESID 174 (A): H 8.210 8.210 7.421 0.789 RESID 175 (Q): N 117.430 117.430 118.384 -0.954 RESID 175 (Q): HA 4.060 4.060 3.979 0.081 RESID 175 (Q): CA 58.600 58.600 58.260 0.340 RESID 175 (Q): CB 27.400 27.400 28.629 -1.229 RESID 175 (Q): H 8.450 8.450 7.983 0.467 RESID 176 (R): N 119.550 119.550 121.305 -1.755 RESID 176 (R): HA 4.180 4.180 3.839 0.341 RESID 176 (R): CA 56.900 56.900 59.904 -3.005 RESID 176 (R): CB 29.300 29.300 30.197 -0.897 RESID 176 (R): H 8.070 8.070 8.266 -0.196 RESID 177 (L): N 115.840 115.840 116.307 -0.467 RESID 177 (L): HA 4.180 4.180 3.862 0.318 RESID 177 (L): CA 56.900 56.900 57.880 -0.980 RESID 177 (L): CB 40.100 40.100 40.945 -0.845 RESID 177 (L): H 8.330 8.330 7.448 0.882 RESID 178 (A): N 121.220 121.220 120.648 0.572 RESID 178 (A): HA 3.880 3.880 3.921 -0.041 RESID 178 (A): CA 54.600 54.600 54.702 -0.102 RESID 178 (A): CB 16.900 16.900 17.994 -1.094 RESID 178 (A): H 8.570 8.570 7.607 0.963 RESID 179 (E): N 118.490 118.490 120.127 -1.637 RESID 179 (E): HA 4.180 4.180 4.003 0.177 RESID 179 (E): CA 56.600 56.600 59.189 -2.589 RESID 179 (E): CB 29.000 29.000 29.567 -0.567 RESID 179 (E): H 7.680 7.680 7.762 -0.082 RESID 180 (L): N 117.730 117.730 117.091 0.639 RESID 180 (L): HA 4.265 4.265 3.943 0.322 RESID 180 (L): CA 55.020 55.020 57.178 -2.158 RESID 180 (L): CB 41.100 41.100 41.473 -0.373 RESID 180 (L): H 7.680 7.680 7.293 0.387 RESID 181 (K): N 117.400 117.400 117.943 -0.543 RESID 181 (K): HA 4.480 4.480 3.906 0.574 RESID 181 (K): CA 61.900 61.900 58.408 3.492 RESID 181 (K): CB 31.800 31.800 32.585 -0.785 RESID 181 (K): H 7.510 7.510 7.654 -0.144 RESID 182 (S): N 114.010 114.010 112.581 1.429 RESID 182 (S): HA 4.350 4.350 4.276 0.074 RESID 182 (S): CA 58.000 58.000 59.368 -1.368 RESID 182 (S): CB 63.300 63.300 63.922 -0.622 RESID 182 (S): H 7.920 7.920 7.833 0.087 RESID 183 (N): N 123.040 123.040 118.596 4.444 RESID 183 (N): HA 4.310 4.310 4.605 -0.295 RESID 183 (N): CA 55.115 55.115 52.833 2.282 RESID 183 (N): CB 37.838 37.838 38.226 -0.388 RESID 183 (N): H 8.250 8.250 7.798 0.452 RESID 184 (P): CA 63.180 63.180 64.476 -1.296 RESID 184 (P): CB 31.400 31.400 32.327 -0.927 RESID 185 (T): N 114.240 114.240 110.964 3.276 RESID 185 (T): HA 4.270 4.270 4.439 -0.169 RESID 185 (T): CA 61.200 61.200 61.355 -0.155 RESID 185 (T): CB 69.100 69.100 70.818 -1.718 RESID 185 (T): H 8.150 8.150 7.743 0.407 RESID 186 (L): N 123.270 123.270 117.143 6.127 RESID 186 (L): HA 4.350 4.350 4.680 -0.330 RESID 186 (L): CA 55.000 55.000 54.642 0.358 RESID 186 (L): CB 41.000 41.000 43.893 -2.893 RESID 186 (L): H 8.430 8.430 7.951 0.479 RESID 187 (N): N 119.020 119.020 121.518 -2.498 RESID 187 (N): HA 4.530 4.530 4.851 -0.321 RESID 187 (N): CA 53.400 53.400 52.888 0.512 RESID 187 (N): CB 37.900 37.900 39.401 -1.501 RESID 187 (N): H 8.370 8.370 8.540 -0.170 RESID 188 (E): N 123.270 123.270 125.242 -1.972 RESID 188 (E): HA 4.000 4.000 3.921 0.079 RESID 188 (E): CA 61.700 61.700 58.536 3.164 RESID 188 (E): CB 32.100 32.100 29.870 2.230 RESID 188 (E): H 7.870 7.870 8.721 -0.851 RESID 189 (Y): N 122.210 122.210 115.359 6.851 RESID 189 (Y): HA 4.440 4.440 4.664 -0.224 RESID 189 (Y): CA 57.120 57.120 57.006 0.114 RESID 189 (Y): CB 40.000 40.000 37.882 2.118 RESID 189 (Y): H 8.590 8.590 7.797 0.793 RESID 190 (H): N 124.866 124.866 119.540 5.326 RESID 190 (H): HA 4.780 4.780 4.419 0.361 RESID 190 (H): CA 56.000 56.000 58.244 -2.244 RESID 190 (H): CB 29.400 29.400 30.125 -0.725 RESID 190 (H): H 8.420 8.420 8.596 -0.176 RESID 191 (S): N 117.429 117.429 113.973 3.456 RESID 191 (S): HA 4.140 4.140 4.560 -0.420 RESID 191 (S): CA 58.140 58.140 57.953 0.187 RESID 191 (S): CB 63.140 63.140 63.488 -0.348 RESID 191 (S): H 8.270 8.270 8.086 0.184 RESID 192 (S): N 124.335 124.335 123.157 1.178 RESID 192 (S): HA 4.730 4.730 4.762 -0.032 RESID 192 (S): CA 59.020 59.020 57.259 1.761 RESID 192 (S): CB 63.000 63.000 62.937 0.063 RESID 192 (S): H 8.010 8.010 8.674 -0.664 RESID 193 (A): N 125.930 125.930 121.837 4.093 RESID 193 (A): HA 4.310 4.310 4.152 0.158 RESID 193 (A): CA 52.300 52.300 53.673 -1.373 RESID 193 (A): CB 18.000 18.000 17.276 0.723 RESID 193 (A): H 8.100 8.100 8.318 -0.218 RESID 194 (K): N 126.460 126.460 118.969 7.491 RESID 194 (K): HA 4.220 4.220 4.337 -0.117 RESID 194 (K): CA 56.600 56.600 56.316 0.284 RESID 194 (K): CB 33.000 33.000 33.363 -0.363 RESID 194 (K): H 7.860 7.860 8.336 -0.476 RESID 195 (S): N 117.429 117.429 116.371 1.058 RESID 195 (S): HA 4.430 4.430 4.928 -0.498 RESID 195 (S): CA 58.499 58.499 56.936 1.563 RESID 195 (S): CB 63.129 63.129 62.783 0.346 RESID 195 (S): H 8.240 8.240 8.413 -0.173 RESID 196 (H): N 122.440 122.440 125.304 -2.864 RESID 196 (H): HA 4.222 4.222 4.355 -0.133 RESID 196 (H): CA 55.743 55.743 59.357 -3.614 RESID 196 (H): CB 28.566 28.566 30.324 -1.758 RESID 196 (H): H 8.044 8.044 8.921 -0.877 RESID 197 (L): N 117.429 117.429 120.380 -2.951 RESID 197 (L): HA 4.179 4.179 4.076 0.103 RESID 197 (L): CA 54.540 54.540 58.921 -4.381 RESID 197 (L): CB 40.040 40.040 41.653 -1.613 RESID 197 (L): H 8.044 8.044 8.365 -0.321 RESID 198 (K): N 117.430 117.430 118.800 -1.370 RESID 198 (K): HA 4.140 4.140 4.149 -0.009 RESID 198 (K): CA 57.600 57.600 59.202 -1.602 RESID 198 (K): CB 32.000 32.000 31.870 0.130 RESID 198 (K): H 7.510 7.510 8.245 -0.735 RESID 199 (S): N 114.315 114.315 115.185 -0.870 RESID 199 (S): HA 4.310 4.310 4.342 -0.032 RESID 199 (S): CA 62.000 62.000 61.221 0.779 RESID 199 (S): CB 63.600 63.600 63.091 0.509 RESID 199 (S): H 7.930 7.930 8.202 -0.272 RESID 200 (L): N 124.335 124.335 122.547 1.788 RESID 200 (L): HA 4.260 4.260 4.285 -0.025 RESID 200 (L): CA 55.200 55.200 57.330 -2.130 RESID 200 (L): CB 41.200 41.200 41.839 -0.638 RESID 200 (L): H 8.170 8.170 8.070 0.100 RESID 201 (G): N 109.990 109.990 106.408 3.582 RESID 201 (G): CA 44.700 44.700 46.914 -2.214 RESID 201 (G): H 8.290 8.290 7.967 0.323 RESID 202 (E): N 126.460 126.460 119.423 7.037 RESID 202 (E): HA 4.220 4.220 4.220 -0.000 RESID 202 (E): CA 56.600 56.600 58.453 -1.853 RESID 202 (E): CB 32.800 32.800 29.789 3.011 RESID 202 (E): H 7.750 7.750 7.794 -0.044 RESID 203 (K): CA 55.775 55.775 54.699 1.076 RESID 203 (K): CB 32.283 32.283 32.646 -0.363 RESID 204 (A): N 125.390 125.390 119.588 5.802 RESID 204 (A): HA 4.310 4.310 4.603 -0.293 RESID 204 (A): CA 52.000 52.000 50.341 1.659 RESID 204 (A): CB 18.400 18.400 20.886 -2.486 RESID 204 (A): H 8.180 8.180 7.109 1.071 RESID 205 (R): N 121.150 121.150 118.992 2.158 RESID 205 (R): HA 4.270 4.270 4.259 0.011 RESID 205 (R): CA 56.384 56.384 55.958 0.426 RESID 205 (R): CB 29.193 29.193 29.828 -0.635 RESID 205 (R): H 8.350 8.350 8.493 -0.143 RESID 206 (P): CA 62.600 62.600 64.945 -2.345 RESID 206 (P): CB 31.400 31.400 31.810 -0.410 RESID 207 (A): N 125.400 125.400 119.773 5.627 RESID 207 (A): HA 4.308 4.308 4.297 0.011 RESID 207 (A): CA 51.700 51.700 54.085 -2.385 RESID 207 (A): CB 18.200 18.200 18.400 -0.200 RESID 207 (A): H 8.400 8.400 7.988 0.412 RESID 208 (L): N 121.680 121.680 118.934 2.746 RESID 208 (L): HA 4.480 4.480 4.115 0.365 RESID 208 (L): CA 55.100 55.100 56.477 -1.377 RESID 208 (L): CB 41.200 41.200 41.886 -0.686 RESID 208 (L): H 8.180 8.180 7.629 0.551 RESID 209 (E): N 121.147 121.147 119.408 1.739 RESID 209 (E): HA 4.180 4.180 3.924 0.256 RESID 209 (E): CA 56.477 56.477 60.240 -3.763 RESID 209 (E): CB 29.250 29.250 29.252 -0.002 RESID 209 (E): H 8.380 8.380 8.161 0.219 RESID 210 (D): N 121.147 121.147 119.433 1.714 RESID 210 (D): HA 4.260 4.260 4.650 -0.390 RESID 210 (D): CA 55.000 55.000 57.124 -2.124 RESID 210 (D): CB 37.200 37.200 40.904 -3.704 RESID 210 (D): H 8.280 8.280 7.715 0.565 RESID 211 (L): N 122.210 122.210 118.947 3.263 RESID 211 (L): HA 4.220 4.220 4.045 0.175 RESID 211 (L): CA 57.400 57.400 56.686 0.714 RESID 211 (L): CB 39.430 39.430 41.511 -2.081 RESID 211 (L): H 8.640 8.640 7.549 1.091 RESID 212 (R): N 119.550 119.550 120.527 -0.977 RESID 212 (R): HA 4.220 4.220 4.023 0.197 RESID 212 (R): CA 57.400 57.400 58.891 -1.491 RESID 212 (R): CB 29.600 29.600 30.531 -0.931 RESID 212 (R): H 7.910 7.910 8.060 -0.150 RESID 213 (H): CA 56.200 56.200 56.379 -0.179 RESID 213 (H): CB 31.900 31.900 30.166 1.734 RESID 214 (S): N 116.366 116.366 116.782 -0.416 RESID 214 (S): HA 4.265 4.265 4.289 -0.024 RESID 214 (S): CA 61.100 61.100 58.126 2.974 RESID 214 (S): CB 63.100 63.100 62.264 0.836 RESID 214 (S): H 8.140 8.140 7.056 1.084 RESID 215 (L): N 130.565 130.565 126.670 3.895 RESID 215 (L): HA 4.730 4.730 4.620 0.110 RESID 215 (L): CA 54.900 54.900 54.398 0.502 RESID 215 (L): CB 42.000 42.000 45.472 -3.472 RESID 215 (L): H 7.890 7.890 8.034 -0.144 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.632 0.454 ----- RESID 4 (Q): -2.090 -0.162 ----- -0.234 -2.532 0.174 RESID 5 (S): 3.838 0.915 ----- -0.035 -0.573 -0.029 RESID 6 (Q): 1.920 ----- ----- -2.371 0.000 0.372 RESID 7 (W): 0.653 -0.022 ----- 0.061 -0.176 -0.514 RESID 8 (D): 1.887 0.182 ----- -0.460 -1.371 0.914 RESID 9 (K): -0.137 0.079 ----- -1.049 -1.031 0.698 RESID 10 (V): 3.062 -0.338 ----- -0.902 0.024 -1.029 RESID 11 (K): 3.339 0.028 ----- 0.143 -0.760 1.038 RESID 12 (D): -1.141 -0.216 ----- 0.237 -1.027 -0.057 RESID 13 (F): -2.039 0.498 ----- -1.637 0.881 0.009 RESID 14 (A): -0.381 0.249 ----- -0.159 -0.697 1.432 RESID 15 (N): 4.076 0.129 ----- 1.019 -0.051 1.436 RESID 16 (V): -4.592 -0.057 ----- -3.086 0.096 0.379 RESID 17 (Y): -5.291 0.374 ----- -1.477 1.886 -0.188 RESID 18 (V): -6.501 0.846 ----- -3.024 -0.218 0.795 RESID 19 (D): 3.360 0.172 ----- -0.713 -2.033 0.756 RESID 20 (A): -4.205 -0.073 ----- -1.225 -0.193 -0.897 RESID 21 (V): -0.058 -0.098 ----- 0.401 -1.068 -0.280 RESID 22 (K): 1.010 0.146 ----- 0.159 -0.968 -0.087 RESID 23 (D): 1.764 0.052 ----- -0.683 -2.060 0.877 RESID 24 (S): 3.361 0.188 ----- 0.772 0.316 -0.313 RESID 25 (G): -2.364 ----- ----- -2.273 ----- -0.088 RESID 26 (R): 2.425 0.151 ----- -5.274 -1.804 0.507 RESID 27 (D): 2.913 -0.355 ----- 1.402 -0.976 0.173 RESID 28 (Y): 0.245 0.203 ----- -2.544 -0.441 -0.187 RESID 29 (V): 4.288 0.467 ----- 1.948 -0.630 -0.027 RESID 30 (S): 1.121 -0.017 ----- -0.662 -0.871 1.223 RESID 31 (Q): -0.028 0.092 ----- -0.149 -0.719 0.383 RESID 32 (F): -2.164 0.096 ----- -0.489 -1.674 -0.317 RESID 33 (E): 4.418 1.195 ----- 0.271 0.143 0.521 RESID 34 (S): -3.567 0.040 ----- -2.793 0.533 0.359 RESID 35 (S): 1.082 0.251 ----- -3.889 1.490 -0.775 RESID 36 (S): -2.493 0.232 ----- -3.373 0.547 0.530 RESID 37 (L): 0.147 0.122 ----- -0.637 -0.611 0.891 RESID 38 (G): 2.816 ----- ----- -0.310 ----- -0.757 RESID 39 (Q): -1.842 0.036 ----- -1.435 0.363 0.393 RESID 40 (Q): -0.170 -0.045 ----- -1.045 0.384 -0.068 RESID 41 (L): -5.183 0.235 ----- -2.749 -0.350 0.215 RESID 42 (N): -1.521 0.146 ----- -2.777 -1.580 0.035 RESID 43 (L): -2.300 0.582 ----- -2.042 0.175 1.745 RESID 44 (N): 2.083 0.002 ----- -3.945 -2.218 0.913 RESID 45 (L): 1.957 -0.213 ----- -2.018 -0.232 1.583 RESID 46 (L): -2.592 0.164 ----- -3.015 -2.785 1.332 RESID 47 (E): 3.585 0.037 ----- -0.953 -0.077 -0.954 RESID 48 (N): -2.265 -0.174 ----- -2.228 0.082 -0.109 RESID 49 (W): 0.425 -0.263 ----- -2.999 -2.021 0.278 RESID 50 (D): 6.731 0.327 ----- -2.187 -1.846 0.813 RESID 51 (T): 1.822 -0.087 ----- -0.465 0.122 -0.333 RESID 52 (L): 3.341 0.124 ----- -1.130 0.192 -0.413 RESID 53 (G): 1.385 ----- ----- -0.384 ----- -0.085 RESID 54 (S): -0.032 0.059 ----- -1.051 -1.324 -0.003 RESID 55 (T): -0.324 -0.551 ----- -1.393 -0.786 -0.506 RESID 56 (V): 7.946 -0.703 ----- 4.453 -1.607 0.691 RESID 57 (S): -1.016 -0.356 ----- 1.114 -1.005 -0.786 RESID 58 (Q): 11.062 -0.007 ----- -1.319 -0.188 -0.097 RESID 59 (L): 1.967 0.224 ----- -4.370 -0.083 -0.605 RESID 60 (Q): 1.447 0.091 ----- -3.474 -0.071 -0.382 RESID 61 (E): 2.544 0.227 ----- -2.457 -0.716 -0.105 RESID 62 (R): 0.359 -0.057 ----- 0.542 -0.573 -0.541 RESID 63 (L): -1.472 0.016 ----- -1.233 -0.230 0.468 RESID 64 (G): -3.433 ----- ----- -3.847 ----- -1.043 RESID 65 (P): ----- ----- ----- -1.972 -0.104 ----- RESID 66 (L): 4.045 0.446 ----- -5.750 2.144 0.514 RESID 67 (T): -0.843 0.432 ----- -6.898 2.595 -0.168 RESID 68 (R): 0.227 0.269 ----- -0.672 -1.157 1.464 RESID 69 (D): -3.712 -0.101 ----- -2.135 -1.036 0.306 RESID 70 (F): 0.770 0.106 ----- 1.299 0.392 0.229 RESID 71 (W): -2.317 0.726 ----- -3.433 -0.655 -0.103 RESID 72 (D): 3.719 0.912 ----- -1.280 -0.389 0.549 RESID 73 (N): -1.236 -0.154 ----- -1.948 1.140 -0.043 RESID 74 (L): 3.653 -0.072 ----- -3.028 -0.842 -0.087 RESID 75 (E): 0.710 0.203 ----- -0.931 -0.344 0.270 RESID 76 (K): -0.691 0.017 ----- -0.538 -0.020 0.292 RESID 77 (E): -3.283 0.320 ----- -5.383 -1.075 0.505 RESID 78 (T): 7.795 0.492 ----- 1.282 1.027 -0.866 RESID 79 (D): -1.839 0.127 ----- 0.098 -1.568 1.119 RESID 80 (W): 2.114 -0.148 ----- -0.736 -3.507 -0.206 RESID 81 (V): 1.254 0.416 ----- -5.144 -1.858 -0.870 RESID 82 (R): -0.322 0.505 ----- -1.012 -0.155 -1.392 RESID 83 (Q): -0.484 0.272 ----- -3.248 0.137 0.440 RESID 84 (E): -0.134 0.198 ----- -1.316 -0.278 -0.328 RESID 85 (M): -1.949 0.240 ----- -3.905 0.805 0.417 RESID 86 (N): 2.405 0.030 ----- 0.190 -1.107 0.974 RESID 87 (K): -0.496 0.180 ----- -0.844 -1.327 -0.726 RESID 88 (D): 1.786 0.111 ----- -0.512 -1.105 -0.667 RESID 89 (L): 3.167 0.540 ----- -1.399 -1.090 1.411 RESID 90 (E): 1.944 -0.077 ----- 0.665 -1.035 0.386 RESID 91 (E): -0.986 0.011 ----- -0.720 -1.381 -0.706 RESID 92 (V): 6.448 -0.043 ----- -0.543 -2.811 0.163 RESID 93 (K): 2.531 -0.306 ----- 1.156 -0.597 1.312 RESID 94 (Q): -0.261 -0.234 ----- -0.198 -0.748 -0.422 RESID 95 (K): -0.325 -0.121 ----- -0.337 -1.438 -0.090 RESID 96 (V): -5.232 0.678 ----- -4.027 0.027 0.322 RESID 97 (Q): 3.104 -0.200 ----- 1.293 -2.015 -0.895 RESID 98 (P): ----- ----- ----- 2.203 -1.881 ----- RESID 99 (Y): -0.003 0.350 ----- -0.659 -0.806 -0.800 RESID 100 (L): 0.300 -0.762 ----- 2.405 -1.923 -0.272 RESID 101 (D): 0.193 -0.868 ----- 3.790 -1.046 0.351 RESID 102 (E): -0.493 0.308 ----- -0.235 1.942 -0.442 RESID 103 (F): 5.465 0.195 ----- -3.445 0.992 1.050 RESID 104 (Q): 4.970 0.114 ----- -3.240 0.718 -0.448 RESID 105 (K): -1.614 0.023 ----- -1.236 0.108 -0.659 RESID 106 (K): -3.349 0.031 ----- -1.518 0.288 -0.213 RESID 107 (W): -0.236 -0.005 ----- -5.109 -1.050 0.704 RESID 108 (K): 0.817 0.498 ----- -0.032 -1.780 -0.532 RESID 109 (E): 0.412 -0.112 ----- -0.934 -0.349 0.279 RESID 110 (D): 1.668 -0.160 ----- 0.244 -0.551 -0.240 RESID 111 (V): 5.710 ----- ----- 0.386 -0.175 1.900 RESID 112 (E): -0.677 0.187 ----- -0.923 -1.464 0.031 RESID 113 (L): 2.035 0.620 ----- -3.958 0.258 0.417 RESID 114 (Y): 0.504 0.499 ----- -4.532 -0.582 0.144 RESID 115 (R): 0.759 1.127 ----- -3.920 0.934 -0.189 RESID 116 (Q): -0.449 0.440 ----- -0.942 -0.207 0.695 RESID 117 (K): -0.878 0.347 ----- -1.710 0.582 0.351 RESID 118 (A): 3.242 0.416 ----- -1.002 -0.281 0.230 RESID 119 (S): 2.268 -0.576 ----- 1.774 -0.680 0.506 RESID 120 (P): ----- ----- ----- 0.157 -0.857 ----- RESID 121 (Q): -5.609 0.179 ----- -3.015 0.483 0.095 RESID 122 (G): 2.982 ----- ----- -1.794 ----- -0.531 RESID 123 (A): -1.020 0.069 ----- -2.157 -0.028 0.341 RESID 124 (E): 2.190 0.163 ----- -1.745 -0.376 0.840 RESID 125 (L): -1.026 0.165 ----- -2.490 -0.354 -0.323 RESID 126 (Q): 4.472 0.032 ----- -1.334 -0.238 0.126 RESID 127 (E): 1.644 0.422 ----- -1.309 -1.794 0.358 RESID 128 (S): 2.895 -0.164 ----- -3.493 0.421 0.095 RESID 129 (A): 9.009 ----- ----- 0.518 -0.400 0.102 RESID 130 (R): 4.331 -0.190 ----- -0.150 0.735 0.597 RESID 131 (Q): -1.299 -0.163 ----- -0.022 -0.561 0.233 RESID 132 (K): 1.318 -0.279 ----- 0.581 -1.377 -0.192 RESID 133 (L): 0.707 -0.037 ----- -1.054 -2.678 0.668 RESID 134 (Q): 0.261 -0.161 ----- 1.068 3.063 -0.602 RESID 135 (E): 1.701 -0.090 ----- -0.728 -1.418 -0.042 RESID 136 (L): 0.203 -0.032 ----- -1.416 -0.686 -0.203 RESID 137 (Q): 4.799 -0.300 ----- 0.715 -1.717 -0.046 RESID 138 (G): -0.199 ----- ----- -0.166 ----- 0.183 RESID 139 (R): -8.028 -0.184 ----- -0.233 -2.063 -0.227 RESID 140 (L): 8.061 0.236 ----- 1.056 1.875 -0.274 RESID 141 (S): 5.809 0.142 ----- -1.935 0.716 0.147 RESID 142 (P): ----- ----- ----- -0.416 -0.174 ----- RESID 143 (V): -0.669 0.337 ----- -0.146 1.112 0.028 RESID 144 (A): 3.611 0.226 ----- -0.846 -0.131 0.318 RESID 145 (E): 1.603 -0.022 ----- -0.206 -0.368 0.738 RESID 146 (E): -0.171 0.013 ----- -0.074 -0.340 0.416 RESID 147 (F): -0.842 0.182 ----- -2.005 2.233 0.655 RESID 148 (R): -0.840 0.115 ----- -2.331 0.049 0.119 RESID 149 (D): -0.599 -0.042 ----- -2.926 0.070 -0.304 RESID 150 (R): 6.583 -0.092 ----- -1.067 0.565 -0.413 RESID 152 (R): ----- ----- ----- -4.483 -0.138 ----- RESID 153 (T): 3.097 0.342 ----- -4.842 1.223 0.040 RESID 154 (H): 5.920 0.103 ----- -1.733 0.837 -0.072 RESID 155 (V): 2.431 0.611 ----- -3.723 0.834 0.563 RESID 156 (D): -0.118 0.175 ----- -0.400 -0.666 -0.450 RESID 157 (S): 0.262 0.047 ----- -0.629 -0.779 0.951 RESID 158 (L): 0.490 0.489 ----- -1.423 -1.043 0.060 RESID 159 (R): 2.995 0.425 ----- -2.423 -1.153 0.283 RESID 160 (T): 0.645 -0.220 ----- -0.691 0.576 0.715 RESID 161 (Q): 4.723 -0.239 ----- -0.514 -2.771 0.220 RESID 162 (L): -5.494 -0.203 ----- 0.432 0.487 0.180 RESID 163 (A): -1.192 0.148 ----- -0.537 -1.107 -0.922 RESID 164 (P): ----- ----- ----- -2.819 0.193 ----- RESID 165 (H): 2.929 0.169 ----- -4.472 -1.141 0.144 RESID 166 (S): 0.810 0.159 ----- -0.285 -0.214 -0.435 RESID 167 (E): 0.317 -0.155 ----- 3.602 1.418 0.116 RESID 168 (Q): 1.130 0.221 ----- -3.915 -0.745 -0.043 RESID 170 (R): ----- ----- ----- -0.883 -1.171 ----- RESID 171 (E): -2.032 -0.040 ----- -1.984 -0.766 -0.227 RESID 172 (S): -0.798 0.161 ----- -4.755 -0.040 -0.326 RESID 173 (L): 3.960 0.297 ----- -3.158 -0.112 0.542 RESID 174 (A): 5.144 0.447 ----- 0.615 -0.831 0.789 RESID 175 (Q): -0.954 0.081 ----- 0.340 -1.229 0.467 RESID 176 (R): -1.755 0.341 ----- -3.005 -0.897 -0.196 RESID 177 (L): -0.467 0.318 ----- -0.980 -0.845 0.882 RESID 178 (A): 0.572 -0.041 ----- -0.102 -1.094 0.963 RESID 179 (E): -1.637 0.177 ----- -2.589 -0.567 -0.082 RESID 180 (L): 0.639 0.322 ----- -2.158 -0.373 0.387 RESID 181 (K): -0.543 0.574 ----- 3.492 -0.785 -0.144 RESID 182 (S): 1.429 0.074 ----- -1.368 -0.622 0.087 RESID 183 (N): 4.444 -0.295 ----- 2.282 -0.388 0.452 RESID 184 (P): ----- ----- ----- -1.296 -0.927 ----- RESID 185 (T): 3.276 -0.169 ----- -0.155 -1.718 0.407 RESID 186 (L): 6.127 -0.330 ----- 0.358 -2.893 0.479 RESID 187 (N): -2.498 -0.321 ----- 0.512 -1.501 -0.170 RESID 188 (E): -1.972 0.079 ----- 3.164 2.230 -0.851 RESID 189 (Y): 6.851 -0.224 ----- 0.114 2.118 0.793 RESID 190 (H): 5.326 0.361 ----- -2.244 -0.725 -0.176 RESID 191 (S): 3.456 -0.420 ----- 0.187 -0.348 0.184 RESID 192 (S): 1.178 -0.032 ----- 1.761 0.063 -0.664 RESID 193 (A): 4.093 0.158 ----- -1.373 0.723 -0.218 RESID 194 (K): 7.491 -0.117 ----- 0.284 -0.363 -0.476 RESID 195 (S): 1.058 -0.498 ----- 1.563 0.346 -0.173 RESID 196 (H): -2.864 -0.133 ----- -3.614 -1.758 -0.877 RESID 197 (L): -2.951 0.103 ----- -4.381 -1.613 -0.321 RESID 198 (K): -1.370 -0.009 ----- -1.602 0.130 -0.735 RESID 199 (S): -0.870 -0.032 ----- 0.779 0.509 -0.272 RESID 200 (L): 1.788 -0.025 ----- -2.130 -0.638 0.100 RESID 201 (G): 3.582 ----- ----- -2.214 ----- 0.323 RESID 202 (E): 7.037 -0.000 ----- -1.853 3.011 -0.044 RESID 203 (K): ----- ----- ----- 1.076 -0.363 ----- RESID 204 (A): 5.802 -0.293 ----- 1.659 -2.486 1.071 RESID 205 (R): 2.158 0.011 ----- 0.426 -0.635 -0.143 RESID 206 (P): ----- ----- ----- -2.345 -0.410 ----- RESID 207 (A): 5.627 0.011 ----- -2.385 -0.200 0.412 RESID 208 (L): 2.746 0.365 ----- -1.377 -0.686 0.551 RESID 209 (E): 1.739 0.256 ----- -3.763 -0.002 0.219 RESID 210 (D): 1.714 -0.390 ----- -2.124 -3.704 0.565 RESID 211 (L): 3.263 0.175 ----- 0.714 -2.081 1.091 RESID 212 (R): -0.977 0.197 ----- -1.491 -0.931 -0.150 RESID 213 (H): ----- ----- ----- -0.179 1.734 ----- RESID 214 (S): -0.416 -0.024 ----- 2.974 0.836 1.084 RESID 215 (L): 3.895 0.110 ----- 0.502 -3.472 -0.144 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 200 Average Difference: -1.056 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 204 Average Difference: -0.090 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.211 ppm Count: 212 Average Difference: 1.132 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 205 Average Difference: 0.459 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 200 Average Difference: -0.131 +/- 0.594 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 120.435 1.243 RESID 2 (E): HA 4.488 4.488 3.905 0.583 RESID 2 (E): CA 56.418 56.418 56.110 0.308 RESID 2 (E): CB 29.014 29.014 29.930 -0.916 RESID 2 (E): H 8.276 8.276 8.384 -0.108 RESID 3 (P): CA 62.923 62.923 64.221 -1.298 RESID 3 (P): CB 31.547 31.547 32.377 -0.830 RESID 4 (Q): N 121.147 121.147 115.894 5.253 RESID 4 (Q): HA 4.349 4.349 4.545 -0.196 RESID 4 (Q): CA 55.450 55.450 56.407 -0.957 RESID 4 (Q): CB 28.854 28.854 29.118 -0.264 RESID 4 (Q): H 8.500 8.500 8.247 0.253 RESID 5 (S): N 117.429 117.429 114.100 3.329 RESID 5 (S): HA 4.329 4.329 3.418 0.911 RESID 5 (S): CA 58.100 58.100 57.646 0.454 RESID 5 (S): CB 63.485 63.485 63.858 -0.373 RESID 5 (S): H 8.370 8.370 8.128 0.242 RESID 6 (Q): N 123.803 123.803 121.146 2.657 RESID 6 (Q): CA 56.330 56.330 58.335 -2.005 RESID 6 (Q): CB 28.800 28.800 28.121 0.679 RESID 6 (Q): H 8.620 8.620 8.431 0.189 RESID 7 (W): N 119.022 119.022 119.844 -0.822 RESID 7 (W): HA 4.394 4.394 4.362 0.032 RESID 7 (W): CA 59.800 59.800 60.219 -0.419 RESID 7 (W): CB 27.800 27.800 28.422 -0.622 RESID 7 (W): H 7.970 7.970 8.002 -0.032 RESID 8 (D): N 121.678 121.678 120.129 1.549 RESID 8 (D): HA 4.409 4.409 4.383 0.026 RESID 8 (D): CA 56.912 56.912 57.535 -0.623 RESID 8 (D): CB 38.400 38.400 39.827 -1.427 RESID 8 (D): H 8.440 8.440 7.470 0.970 RESID 9 (K): N 120.616 120.616 120.541 0.075 RESID 9 (K): HA 4.090 4.090 4.197 -0.107 RESID 9 (K): CA 58.277 58.277 58.773 -0.496 RESID 9 (K): CB 31.550 31.550 32.085 -0.535 RESID 9 (K): H 7.830 7.830 7.209 0.621 RESID 10 (V): N 118.491 118.491 115.654 2.837 RESID 10 (V): HA 3.830 3.830 4.227 -0.397 RESID 10 (V): CA 65.630 65.630 66.790 -1.159 RESID 10 (V): CB 31.300 31.300 31.387 -0.087 RESID 10 (V): H 7.160 7.160 8.149 -0.989 RESID 11 (K): N 122.210 122.210 119.178 3.032 RESID 11 (K): HA 3.880 3.880 3.898 -0.018 RESID 11 (K): CA 59.460 59.460 59.313 0.147 RESID 11 (K): CB 31.200 31.200 32.071 -0.871 RESID 11 (K): H 8.660 8.660 7.751 0.909 RESID 12 (D): N 119.553 119.553 120.802 -1.249 RESID 12 (D): HA 4.140 4.140 4.403 -0.263 RESID 12 (D): CA 57.381 57.381 57.182 0.199 RESID 12 (D): CB 39.800 39.800 40.783 -0.983 RESID 12 (D): H 7.790 7.790 7.935 -0.145 RESID 13 (F): N 116.500 116.500 119.096 -2.596 RESID 13 (F): HA 4.690 4.690 4.285 0.405 RESID 13 (F): CA 58.662 58.662 60.346 -1.684 RESID 13 (F): CB 38.700 38.700 37.980 0.720 RESID 13 (F): H 7.680 7.680 7.741 -0.061 RESID 14 (A): N 122.209 122.209 122.756 -0.547 RESID 14 (A): HA 4.008 4.008 3.717 0.291 RESID 14 (A): CA 54.550 54.550 54.690 -0.140 RESID 14 (A): CB 17.250 17.250 17.912 -0.662 RESID 14 (A): H 8.760 8.760 7.346 1.414 RESID 15 (N): N 119.553 119.553 115.520 4.033 RESID 15 (N): HA 4.520 4.520 4.336 0.184 RESID 15 (N): CA 56.084 56.084 55.093 0.991 RESID 15 (N): CB 38.544 38.544 38.565 -0.021 RESID 15 (N): H 8.930 8.930 7.526 1.404 RESID 16 (V): N 116.897 116.897 121.620 -4.723 RESID 16 (V): HA 3.590 3.590 3.580 0.010 RESID 16 (V): CA 64.600 64.600 67.862 -3.262 RESID 16 (V): CB 31.800 31.800 31.709 0.091 RESID 16 (V): H 7.870 7.870 7.494 0.376 RESID 17 (Y): N 112.116 112.116 117.937 -5.821 RESID 17 (Y): HA 4.751 4.751 4.268 0.483 RESID 17 (Y): CA 59.040 59.040 61.153 -2.113 RESID 17 (Y): CB 39.060 39.060 37.276 1.784 RESID 17 (Y): H 8.000 8.000 8.316 -0.316 RESID 18 (V): N 114.241 114.241 120.150 -5.909 RESID 18 (V): HA 4.220 4.220 3.257 0.963 RESID 18 (V): CA 63.520 63.520 66.709 -3.188 RESID 18 (V): CB 31.128 31.128 31.281 -0.153 RESID 18 (V): H 7.600 7.600 6.729 0.871 RESID 19 (D): N 123.272 123.272 119.841 3.431 RESID 19 (D): HA 4.523 4.523 4.183 0.340 RESID 19 (D): CA 56.445 56.445 57.239 -0.794 RESID 19 (D): CB 38.700 38.700 40.759 -2.059 RESID 19 (D): H 8.890 8.890 8.037 0.853 RESID 20 (A): N 118.491 118.491 122.596 -4.105 RESID 20 (A): HA 4.230 4.230 4.205 0.025 RESID 20 (A): CA 54.100 54.100 55.308 -1.208 RESID 20 (A): CB 18.760 18.760 18.913 -0.153 RESID 20 (A): H 6.630 6.630 7.577 -0.947 RESID 21 (V): N 116.897 116.897 116.106 0.791 RESID 21 (V): HA 3.664 3.664 3.718 -0.054 RESID 21 (V): CA 66.200 66.200 65.579 0.621 RESID 21 (V): CB 30.460 30.460 31.462 -1.002 RESID 21 (V): H 7.410 7.410 7.597 -0.187 RESID 22 (K): N 121.147 121.147 119.507 1.640 RESID 22 (K): HA 4.222 4.222 3.963 0.259 RESID 22 (K): CA 59.300 59.300 59.346 -0.046 RESID 22 (K): CB 31.100 31.100 31.870 -0.770 RESID 22 (K): H 8.180 8.180 8.199 -0.019 RESID 23 (D): N 121.278 121.278 118.875 2.403 RESID 23 (D): HA 4.566 4.566 4.528 0.038 RESID 23 (D): CA 56.300 56.300 56.802 -0.502 RESID 23 (D): CB 38.800 38.800 40.801 -2.002 RESID 23 (D): H 8.860 8.860 7.718 1.142 RESID 24 (S): N 118.491 118.491 114.483 4.008 RESID 24 (S): HA 4.132 4.132 3.837 0.295 RESID 24 (S): CA 61.600 61.600 61.050 0.550 RESID 24 (S): CB 62.442 62.442 62.523 -0.081 RESID 24 (S): H 7.950 7.950 7.952 -0.002 RESID 25 (G): N 108.377 108.377 110.867 -2.490 RESID 25 (G): CA 44.400 44.400 46.870 -2.470 RESID 25 (G): H 7.560 7.560 8.137 -0.578 RESID 26 (R): N 124.240 124.240 121.059 3.181 RESID 26 (R): HA 4.303 4.303 4.182 0.121 RESID 26 (R): CA 54.000 54.000 58.119 -4.119 RESID 26 (R): CB 28.240 28.240 30.068 -1.828 RESID 26 (R): H 8.200 8.200 7.720 0.480 RESID 27 (D): N 121.678 121.678 118.477 3.201 RESID 27 (D): HA 4.211 4.211 4.520 -0.309 RESID 27 (D): CA 58.380 58.380 58.010 0.370 RESID 27 (D): CB 40.400 40.400 41.519 -1.119 RESID 27 (D): H 7.880 7.880 7.672 0.208 RESID 28 (Y): N 121.440 121.440 121.617 -0.177 RESID 28 (Y): HA 4.480 4.480 4.859 -0.379 RESID 28 (Y): CA 57.800 57.800 60.381 -2.581 RESID 28 (Y): CB 38.322 38.322 39.151 -0.829 RESID 28 (Y): H 8.020 8.020 8.523 -0.503 RESID 29 (V): N 123.272 123.272 118.547 4.725 RESID 29 (V): HA 4.040 4.040 3.642 0.398 RESID 29 (V): CA 66.400 66.400 64.773 1.627 RESID 29 (V): CB 30.500 30.500 31.029 -0.529 RESID 29 (V): H 8.280 8.280 7.917 0.363 RESID 30 (S): N 117.429 117.429 116.246 1.183 RESID 30 (S): HA 4.000 4.000 4.115 -0.115 RESID 30 (S): CA 61.070 61.070 61.886 -0.816 RESID 30 (S): CB 62.000 62.000 62.688 -0.688 RESID 30 (S): H 8.930 8.930 7.643 1.287 RESID 31 (Q): N 121.147 121.147 121.362 -0.215 RESID 31 (Q): HA 4.136 4.136 4.034 0.102 RESID 31 (Q): CA 58.210 58.210 58.568 -0.358 RESID 31 (Q): CB 27.600 27.600 28.510 -0.910 RESID 31 (Q): H 7.740 7.740 7.428 0.312 RESID 32 (F): N 117.429 117.429 119.836 -2.407 RESID 32 (F): HA 4.020 4.020 3.905 0.115 RESID 32 (F): CA 60.600 60.600 61.227 -0.627 RESID 32 (F): CB 36.896 36.896 38.643 -1.747 RESID 32 (F): H 7.200 7.200 7.577 -0.377 RESID 33 (E): N 122.210 122.210 118.041 4.169 RESID 33 (E): HA 4.769 4.769 3.479 1.290 RESID 33 (E): CA 59.220 59.220 58.684 0.536 RESID 33 (E): CB 29.240 29.240 28.999 0.241 RESID 33 (E): H 8.160 8.160 7.681 0.479 RESID 34 (S): N 109.991 109.991 113.747 -3.756 RESID 34 (S): HA 4.309 4.309 4.234 0.075 RESID 34 (S): CA 58.240 58.240 60.494 -2.254 RESID 34 (S): CB 63.260 63.260 62.789 0.471 RESID 34 (S): H 7.890 7.890 7.612 0.278 RESID 35 (S): N 120.085 120.085 117.771 2.314 RESID 35 (S): HA 4.354 4.354 4.063 0.291 RESID 35 (S): CA 58.100 58.100 61.817 -3.717 RESID 35 (S): CB 64.398 64.398 62.674 1.724 RESID 35 (S): H 7.420 7.420 7.872 -0.452 RESID 36 (S): N 116.130 116.130 118.794 -2.664 RESID 36 (S): HA 4.350 4.350 4.058 0.292 RESID 36 (S): CA 58.600 58.600 61.861 -3.261 RESID 36 (S): CB 63.370 63.370 62.794 0.576 RESID 36 (S): H 8.100 8.100 7.481 0.619 RESID 37 (L): N 121.678 121.678 121.416 0.262 RESID 37 (L): HA 4.222 4.222 4.077 0.145 RESID 37 (L): CA 56.400 56.400 57.008 -0.608 RESID 37 (L): CB 41.200 41.200 41.806 -0.606 RESID 37 (L): H 8.290 8.290 7.402 0.888 RESID 38 (G): N 108.400 108.400 104.659 3.741 RESID 38 (G): CA 46.220 46.220 46.493 -0.273 RESID 38 (G): H 7.280 7.280 8.005 -0.725 RESID 39 (Q): N 120.920 120.920 122.305 -1.385 RESID 39 (Q): HA 4.092 4.092 3.982 0.110 RESID 39 (Q): CA 57.423 57.423 58.575 -1.152 RESID 39 (Q): CB 28.847 28.847 28.377 0.470 RESID 39 (Q): H 8.360 8.360 7.748 0.612 RESID 40 (Q): N 118.648 118.648 118.866 -0.218 RESID 40 (Q): HA 4.040 4.040 4.061 -0.021 RESID 40 (Q): CA 57.471 57.471 58.320 -0.849 RESID 40 (Q): CB 28.777 28.777 28.308 0.469 RESID 40 (Q): H 7.630 7.630 7.669 -0.039 RESID 41 (L): N 116.800 116.800 121.800 -5.000 RESID 41 (L): HA 4.222 4.222 3.968 0.254 RESID 41 (L): CA 55.400 55.400 58.148 -2.748 RESID 41 (L): CB 41.754 41.754 41.983 -0.229 RESID 41 (L): H 8.010 8.010 7.863 0.147 RESID 42 (N): N 115.840 115.840 117.572 -1.732 RESID 42 (N): HA 4.485 4.485 4.401 0.084 RESID 42 (N): CA 53.500 53.500 56.267 -2.767 RESID 42 (N): CB 37.000 37.000 38.580 -1.579 RESID 42 (N): H 7.840 7.840 7.741 0.099 RESID 43 (L): N 118.490 118.490 120.065 -1.575 RESID 43 (L): HA 4.480 4.480 4.142 0.338 RESID 43 (L): CA 55.502 55.502 57.430 -1.928 RESID 43 (L): CB 41.200 41.200 41.300 -0.100 RESID 43 (L): H 9.670 9.670 7.920 1.750 RESID 44 (N): N 119.553 119.553 117.392 2.161 RESID 44 (N): HA 4.520 4.520 4.439 0.081 RESID 44 (N): CA 52.770 52.770 56.498 -3.728 RESID 44 (N): CB 36.200 36.200 38.543 -2.343 RESID 44 (N): H 8.950 8.950 8.016 0.934 RESID 45 (L): N 119.553 119.553 117.837 1.716 RESID 45 (L): HA 4.048 4.048 4.268 -0.220 RESID 45 (L): CA 55.569 55.569 58.098 -2.529 RESID 45 (L): CB 41.250 41.250 41.502 -0.252 RESID 45 (L): H 8.970 8.970 7.686 1.284 RESID 46 (L): N 116.900 116.900 119.125 -2.225 RESID 46 (L): HA 4.351 4.351 4.233 0.118 RESID 46 (L): CA 54.684 54.684 57.771 -3.087 RESID 46 (L): CB 39.800 39.800 42.214 -2.414 RESID 46 (L): H 8.450 8.450 7.227 1.223 RESID 47 (E): N 122.741 122.741 119.223 3.518 RESID 47 (E): HA 4.018 4.018 4.007 0.011 RESID 47 (E): CA 58.280 58.280 59.659 -1.379 RESID 47 (E): CB 28.800 28.800 29.174 -0.374 RESID 47 (E): H 7.490 7.490 8.140 -0.650 RESID 48 (N): N 117.200 117.200 117.569 -0.369 RESID 48 (N): HA 4.300 4.300 4.604 -0.304 RESID 48 (N): CA 53.550 53.550 55.432 -1.883 RESID 48 (N): CB 38.490 38.490 38.853 -0.363 RESID 48 (N): H 8.450 8.450 8.518 -0.068 RESID 49 (W): N 119.320 119.320 121.063 -1.743 RESID 49 (W): HA 4.300 4.300 4.423 -0.123 RESID 49 (W): CA 56.200 56.200 60.478 -4.278 RESID 49 (W): CB 27.800 27.800 29.399 -1.599 RESID 49 (W): H 8.050 8.050 7.666 0.384 RESID 50 (D): N 124.860 124.860 116.606 8.254 RESID 50 (D): HA 4.690 4.690 4.390 0.300 RESID 50 (D): CA 54.180 54.180 55.188 -1.008 RESID 50 (D): CB 40.318 40.318 42.402 -2.084 RESID 50 (D): H 8.470 8.470 7.780 0.690 RESID 51 (T): N 114.240 114.240 111.298 2.942 RESID 51 (T): HA 4.250 4.250 4.383 -0.133 RESID 51 (T): CA 61.800 61.800 62.162 -0.362 RESID 51 (T): CB 69.000 69.000 70.206 -1.206 RESID 51 (T): H 7.920 7.920 8.185 -0.265 RESID 52 (L): N 124.335 124.335 126.270 -1.935 RESID 52 (L): HA 4.261 4.261 4.199 0.062 RESID 52 (L): CA 54.800 54.800 56.667 -1.867 RESID 52 (L): CB 41.200 41.200 42.552 -1.352 RESID 52 (L): H 8.000 8.000 8.584 -0.584 RESID 53 (G): N 109.991 109.991 112.443 -2.452 RESID 53 (G): CA 44.700 44.700 44.771 -0.071 RESID 53 (G): H 8.450 8.450 8.027 0.423 RESID 54 (S): N 113.710 113.710 116.698 -2.988 RESID 54 (S): HA 4.480 4.480 4.365 0.115 RESID 54 (S): CA 57.300 57.300 59.053 -1.753 RESID 54 (S): CB 63.100 63.100 63.959 -0.859 RESID 54 (S): H 8.060 8.060 8.312 -0.252 RESID 55 (T): N 116.897 116.897 121.937 -5.040 RESID 55 (T): HA 4.044 4.044 4.335 -0.291 RESID 55 (T): CA 61.700 61.700 62.306 -0.606 RESID 55 (T): CB 69.800 69.800 69.375 0.425 RESID 55 (T): H 8.210 8.210 8.325 -0.115 RESID 56 (V): N 123.300 123.300 118.051 5.249 RESID 56 (V): HA 3.793 3.793 3.778 0.015 RESID 56 (V): CA 66.384 66.384 63.481 2.903 RESID 56 (V): CB 30.268 30.268 30.588 -0.320 RESID 56 (V): H 8.280 8.280 7.788 0.492 RESID 57 (S): N 117.429 117.429 114.503 2.926 RESID 57 (S): HA 4.136 4.136 4.343 -0.207 RESID 57 (S): CA 61.100 61.100 60.049 1.051 RESID 57 (S): CB 62.800 62.800 63.501 -0.701 RESID 57 (S): H 7.850 7.850 8.465 -0.615 RESID 58 (Q): N 128.580 128.580 117.788 10.792 RESID 58 (Q): HA 4.260 4.260 4.483 -0.223 RESID 58 (Q): CA 56.642 56.642 57.005 -0.363 RESID 58 (Q): CB 29.023 29.023 29.844 -0.821 RESID 58 (Q): H 7.990 7.990 8.079 -0.089 RESID 59 (L): N 122.210 122.210 119.827 2.383 RESID 59 (L): HA 4.310 4.310 3.869 0.441 RESID 59 (L): CA 55.300 55.300 58.651 -3.351 RESID 59 (L): CB 41.160 41.160 40.789 0.371 RESID 59 (L): H 8.050 8.050 8.180 -0.130 RESID 60 (Q): N 120.085 120.085 118.238 1.847 RESID 60 (Q): HA 4.222 4.222 4.160 0.062 RESID 60 (Q): CA 55.960 55.960 58.848 -2.888 RESID 60 (Q): CB 27.900 27.900 27.861 0.039 RESID 60 (Q): H 8.210 8.210 8.559 -0.349 RESID 61 (E): N 120.920 120.920 119.019 1.901 RESID 61 (E): HA 4.216 4.216 3.981 0.235 RESID 61 (E): CA 56.900 56.900 59.288 -2.388 RESID 61 (E): CB 28.500 28.500 29.401 -0.900 RESID 61 (E): H 8.590 8.590 8.514 0.076 RESID 62 (R): N 118.833 118.833 117.872 0.961 RESID 62 (R): HA 4.161 4.161 4.171 -0.010 RESID 62 (R): CA 58.030 58.030 58.163 -0.133 RESID 62 (R): CB 29.400 29.400 30.284 -0.884 RESID 62 (R): H 7.680 7.680 8.260 -0.580 RESID 63 (L): N 118.790 118.790 120.663 -1.873 RESID 63 (L): HA 4.100 4.100 4.053 0.047 RESID 63 (L): CA 56.360 56.360 57.472 -1.112 RESID 63 (L): CB 41.130 41.130 41.347 -0.217 RESID 63 (L): H 8.320 8.320 7.622 0.698 RESID 64 (G): N 104.679 104.679 108.102 -3.423 RESID 64 (G): CA 44.145 44.145 48.054 -3.909 RESID 64 (G): H 7.220 7.220 8.229 -1.009 RESID 65 (P): CA 62.817 62.817 64.841 -2.024 RESID 65 (P): CB 31.290 31.290 31.418 -0.128 RESID 66 (L): N 124.866 124.866 120.768 4.098 RESID 66 (L): HA 4.609 4.609 4.240 0.369 RESID 66 (L): CA 52.900 52.900 58.638 -5.738 RESID 66 (L): CB 43.200 43.200 40.983 2.217 RESID 66 (L): H 8.550 8.550 7.996 0.554 RESID 67 (T): N 112.116 112.116 113.131 -1.015 RESID 67 (T): HA 4.824 4.824 4.463 0.361 RESID 67 (T): CA 59.240 59.240 66.145 -6.905 RESID 67 (T): CB 71.550 71.550 69.021 2.529 RESID 67 (T): H 7.650 7.650 7.973 -0.323 RESID 68 (R): N 120.085 120.085 120.051 0.034 RESID 68 (R): HA 4.230 4.230 4.072 0.158 RESID 68 (R): CA 58.600 58.600 58.930 -0.330 RESID 68 (R): CB 28.900 28.900 29.918 -1.018 RESID 68 (R): H 8.950 8.950 7.562 1.388 RESID 69 (D): N 116.366 116.366 120.328 -3.962 RESID 69 (D): HA 4.249 4.249 4.336 -0.087 RESID 69 (D): CA 56.100 56.100 58.479 -2.379 RESID 69 (D): CB 39.550 39.550 40.656 -1.106 RESID 69 (D): H 8.100 8.100 7.848 0.252 RESID 70 (F): N 119.553 119.553 118.426 1.127 RESID 70 (F): HA 4.090 4.090 3.799 0.291 RESID 70 (F): CA 60.700 60.700 59.978 0.722 RESID 70 (F): CB 38.100 38.100 37.715 0.385 RESID 70 (F): H 7.420 7.420 7.247 0.173 RESID 71 (W): N 120.085 120.085 122.230 -2.145 RESID 71 (W): HA 4.044 4.044 3.331 0.713 RESID 71 (W): CA 58.100 58.100 61.285 -3.185 RESID 71 (W): CB 28.100 28.100 28.780 -0.680 RESID 71 (W): H 6.950 6.950 7.140 -0.190 RESID 72 (D): N 121.450 121.450 118.280 3.170 RESID 72 (D): HA 4.310 4.310 3.365 0.945 RESID 72 (D): CA 55.350 55.350 56.618 -1.268 RESID 72 (D): CB 40.000 40.000 40.304 -0.304 RESID 72 (D): H 8.350 8.350 7.766 0.584 RESID 73 (N): N 117.200 117.200 118.433 -1.233 RESID 73 (N): HA 4.220 4.220 4.324 -0.104 RESID 73 (N): CA 54.500 54.500 56.314 -1.814 RESID 73 (N): CB 40.000 40.000 38.776 1.224 RESID 73 (N): H 7.700 7.700 7.947 -0.247 RESID 74 (L): N 123.600 123.600 120.627 2.973 RESID 74 (L): HA 4.350 4.350 4.236 0.114 RESID 74 (L): CA 54.700 54.700 57.832 -3.132 RESID 74 (L): CB 41.400 41.400 42.140 -0.740 RESID 74 (L): H 8.330 8.330 8.320 0.010 RESID 75 (E): N 121.400 121.400 119.909 1.491 RESID 75 (E): HA 4.000 4.000 3.804 0.196 RESID 75 (E): CA 58.200 58.200 59.179 -0.979 RESID 75 (E): CB 28.400 28.400 28.835 -0.435 RESID 75 (E): H 8.600 8.600 8.242 0.358 RESID 76 (K): N 118.000 118.000 118.901 -0.901 RESID 76 (K): HA 4.117 4.117 4.114 0.003 RESID 76 (K): CA 58.400 58.400 58.811 -0.411 RESID 76 (K): CB 32.480 32.480 32.409 0.071 RESID 76 (K): H 7.690 7.690 7.479 0.211 RESID 77 (E): N 115.835 115.835 119.146 -3.311 RESID 77 (E): HA 4.310 4.310 3.965 0.345 RESID 77 (E): CA 54.785 54.785 60.143 -5.358 RESID 77 (E): CB 28.355 28.355 29.363 -1.008 RESID 77 (E): H 8.290 8.290 7.903 0.387 RESID 78 (T): N 120.300 120.300 112.363 7.937 RESID 78 (T): HA 4.410 4.410 3.893 0.517 RESID 78 (T): CA 68.100 68.100 66.451 1.649 RESID 78 (T): CB 69.451 69.451 68.656 0.795 RESID 78 (T): H 7.490 7.490 8.259 -0.769 RESID 79 (D): N 120.085 120.085 121.818 -1.733 RESID 79 (D): HA 4.480 4.480 4.366 0.114 RESID 79 (D): CA 57.426 57.426 56.898 0.527 RESID 79 (D): CB 39.240 39.240 40.574 -1.334 RESID 79 (D): H 8.880 8.880 7.730 1.150 RESID 80 (W): N 123.803 123.803 122.321 1.482 RESID 80 (W): HA 4.280 4.280 4.320 -0.040 RESID 80 (W): CA 60.660 60.660 61.871 -1.212 RESID 80 (W): CB 27.000 27.000 30.205 -3.205 RESID 80 (W): H 7.760 7.760 7.909 -0.149 RESID 81 (V): N 118.790 118.790 117.179 1.611 RESID 81 (V): HA 4.280 4.280 3.859 0.421 RESID 81 (V): CA 61.200 61.200 66.338 -5.138 RESID 81 (V): CB 29.900 29.900 31.585 -1.685 RESID 81 (V): H 8.160 8.160 8.760 -0.600 RESID 82 (R): N 119.190 119.190 119.883 -0.693 RESID 82 (R): HA 4.480 4.480 3.955 0.525 RESID 82 (R): CA 58.400 58.400 59.330 -0.930 RESID 82 (R): CB 29.800 29.800 30.132 -0.332 RESID 82 (R): H 7.100 7.100 8.326 -1.226 RESID 83 (Q): N 117.960 117.960 118.282 -0.322 RESID 83 (Q): HA 4.222 4.222 3.969 0.253 RESID 83 (Q): CA 55.600 55.600 58.454 -2.854 RESID 83 (Q): CB 28.550 28.550 28.235 0.315 RESID 83 (Q): H 8.050 8.050 7.861 0.189 RESID 84 (E): N 119.022 119.022 118.764 0.258 RESID 84 (E): HA 4.100 4.100 3.926 0.174 RESID 84 (E): CA 57.300 57.300 57.942 -0.642 RESID 84 (E): CB 28.600 28.600 28.994 -0.394 RESID 84 (E): H 7.920 7.920 8.349 -0.429 RESID 85 (M): N 117.565 117.565 120.316 -2.751 RESID 85 (M): HA 4.265 4.265 3.937 0.328 RESID 85 (M): CA 55.020 55.020 59.387 -4.367 RESID 85 (M): CB 33.000 33.000 32.136 0.864 RESID 85 (M): H 8.230 8.230 7.432 0.798 RESID 86 (N): N 119.022 119.022 116.435 2.587 RESID 86 (N): HA 4.570 4.570 4.446 0.124 RESID 86 (N): CA 56.000 56.000 56.309 -0.310 RESID 86 (N): CB 37.700 37.700 38.586 -0.886 RESID 86 (N): H 8.600 8.600 7.773 0.827 RESID 87 (K): N 120.273 120.273 120.599 -0.326 RESID 87 (K): HA 4.100 4.100 3.885 0.215 RESID 87 (K): CA 59.000 59.000 59.319 -0.319 RESID 87 (K): CB 30.900 30.900 32.110 -1.210 RESID 87 (K): H 7.220 7.220 7.510 -0.290 RESID 88 (D): N 121.147 121.147 118.944 2.203 RESID 88 (D): HA 4.480 4.480 4.373 0.107 RESID 88 (D): CA 56.840 56.840 57.287 -0.447 RESID 88 (D): CB 39.450 39.450 40.632 -1.182 RESID 88 (D): H 7.390 7.390 8.042 -0.652 RESID 89 (L): N 122.741 122.741 119.558 3.183 RESID 89 (L): HA 4.470 4.470 3.947 0.523 RESID 89 (L): CA 57.000 57.000 58.752 -1.752 RESID 89 (L): CB 41.000 41.000 42.197 -1.197 RESID 89 (L): H 8.910 8.910 7.483 1.427 RESID 90 (E): N 119.553 119.553 117.654 1.899 RESID 90 (E): HA 4.050 4.050 4.148 -0.098 RESID 90 (E): CA 59.100 59.100 58.481 0.619 RESID 90 (E): CB 28.556 28.556 29.626 -1.070 RESID 90 (E): H 8.260 8.260 7.855 0.405 RESID 91 (E): N 119.190 119.190 120.112 -0.922 RESID 91 (E): HA 4.136 4.136 4.152 -0.016 RESID 91 (E): CA 58.600 58.600 59.237 -0.637 RESID 91 (E): CB 28.600 28.600 29.926 -1.326 RESID 91 (E): H 7.470 7.470 8.120 -0.650 RESID 92 (V): N 122.230 122.230 115.788 6.442 RESID 92 (V): HA 3.837 3.837 3.954 -0.117 RESID 92 (V): CA 65.900 65.900 66.314 -0.413 RESID 92 (V): CB 29.200 29.200 32.090 -2.890 RESID 92 (V): H 8.420 8.420 8.270 0.150 RESID 93 (K): N 121.300 121.300 118.912 2.388 RESID 93 (K): HA 3.836 3.836 4.143 -0.307 RESID 93 (K): CA 59.900 59.900 58.813 1.087 RESID 93 (K): CB 31.277 31.277 31.873 -0.596 RESID 93 (K): H 9.000 9.000 7.708 1.292 RESID 94 (Q): N 116.900 116.900 116.955 -0.055 RESID 94 (Q): HA 4.094 4.094 4.295 -0.201 RESID 94 (Q): CA 57.731 57.731 57.596 0.134 RESID 94 (Q): CB 27.700 27.700 28.624 -0.924 RESID 94 (Q): H 7.320 7.320 7.630 -0.310 RESID 95 (K): N 119.190 119.190 118.965 0.225 RESID 95 (K): HA 4.137 4.137 4.240 -0.103 RESID 95 (K): CA 57.700 57.700 58.827 -1.127 RESID 95 (K): CB 31.800 31.800 33.229 -1.429 RESID 95 (K): H 7.590 7.590 7.609 -0.019 RESID 96 (V): N 111.000 111.000 117.089 -6.089 RESID 96 (V): HA 4.138 4.138 3.718 0.420 RESID 96 (V): CA 61.600 61.600 65.247 -3.647 RESID 96 (V): CB 31.500 31.500 31.355 0.145 RESID 96 (V): H 7.960 7.960 7.703 0.257 RESID 97 (Q): N 122.210 122.210 119.708 2.502 RESID 97 (Q): HA 4.030 4.030 3.939 0.091 RESID 97 (Q): CA 59.226 59.226 58.501 0.725 RESID 97 (Q): CB 24.578 24.578 26.968 -2.390 RESID 97 (Q): H 7.380 7.380 8.281 -0.901 RESID 98 (P): CA 65.400 65.400 63.317 2.083 RESID 98 (P): CB 30.336 30.336 32.240 -1.904 RESID 99 (Y): N 116.900 116.900 115.731 1.169 RESID 99 (Y): HA 4.480 4.480 4.155 0.325 RESID 99 (Y): CA 58.446 58.446 58.351 0.095 RESID 99 (Y): CB 36.344 36.344 35.812 0.532 RESID 99 (Y): H 7.100 7.100 8.094 -0.994 RESID 100 (L): N 123.270 123.270 124.601 -1.331 RESID 100 (L): HA 3.964 3.964 4.609 -0.645 RESID 100 (L): CA 57.300 57.300 55.674 1.626 RESID 100 (L): CB 40.950 40.950 42.838 -1.888 RESID 100 (L): H 7.500 7.500 8.392 -0.892 RESID 101 (D): N 119.500 119.500 117.636 1.864 RESID 101 (D): HA 3.810 3.810 4.525 -0.715 RESID 101 (D): CA 58.200 58.200 54.103 4.097 RESID 101 (D): CB 39.100 39.100 39.307 -0.207 RESID 101 (D): H 8.450 8.450 8.096 0.354 RESID 102 (E): N 121.221 121.221 121.597 -0.376 RESID 102 (E): HA 4.222 4.222 4.012 0.210 RESID 102 (E): CA 59.200 59.200 58.468 0.733 RESID 102 (E): CB 31.100 31.100 28.477 2.623 RESID 102 (E): H 8.190 8.190 8.581 -0.391 RESID 103 (F): N 124.065 124.065 119.896 4.169 RESID 103 (F): HA 4.520 4.520 4.205 0.315 RESID 103 (F): CA 57.183 57.183 60.638 -3.455 RESID 103 (F): CB 38.608 38.608 37.582 1.026 RESID 103 (F): H 8.170 8.170 7.222 0.948 RESID 104 (Q): N 123.272 123.272 118.631 4.641 RESID 104 (Q): HA 4.222 4.222 4.082 0.140 RESID 104 (Q): CA 55.460 55.460 58.819 -3.359 RESID 104 (Q): CB 29.200 29.200 28.316 0.884 RESID 104 (Q): H 8.030 8.030 8.689 -0.659 RESID 105 (K): N 119.600 119.600 120.689 -1.089 RESID 105 (K): HA 4.136 4.136 4.044 0.092 RESID 105 (K): CA 57.830 57.830 59.793 -1.963 RESID 105 (K): CB 32.220 32.220 32.369 -0.149 RESID 105 (K): H 7.800 7.800 8.280 -0.480 RESID 106 (K): N 117.960 117.960 120.658 -2.698 RESID 106 (K): HA 4.093 4.093 4.058 0.035 RESID 106 (K): CA 57.860 57.860 59.353 -1.493 RESID 106 (K): CB 32.080 32.080 31.929 0.151 RESID 106 (K): H 7.740 7.740 7.920 -0.180 RESID 107 (W): N 119.320 119.320 119.204 0.116 RESID 107 (W): HA 4.310 4.310 4.611 -0.301 RESID 107 (W): CA 54.900 54.900 59.567 -4.667 RESID 107 (W): CB 28.400 28.400 29.309 -0.909 RESID 107 (W): H 8.390 8.390 7.771 0.619 RESID 108 (K): N 120.390 120.390 118.757 1.633 RESID 108 (K): HA 4.350 4.350 3.835 0.515 RESID 108 (K): CA 58.170 58.170 57.815 0.355 RESID 108 (K): CB 30.250 30.250 32.095 -1.845 RESID 108 (K): H 7.420 7.420 8.054 -0.634 RESID 109 (E): N 120.220 120.220 120.179 0.041 RESID 109 (E): HA 3.922 3.922 3.988 -0.066 RESID 109 (E): CA 58.230 58.230 59.523 -1.293 RESID 109 (E): CB 29.230 29.230 29.946 -0.716 RESID 109 (E): H 7.800 7.800 7.591 0.209 RESID 110 (D): N 121.678 121.678 119.312 2.366 RESID 110 (D): HA 4.096 4.096 4.201 -0.105 RESID 110 (D): CA 57.514 57.514 56.997 0.517 RESID 110 (D): CB 40.005 40.005 39.892 0.113 RESID 110 (D): H 8.220 8.220 8.386 -0.166 RESID 111 (V): N 123.537 123.537 118.859 4.678 RESID 111 (V): CA 66.380 66.380 66.168 0.212 RESID 111 (V): CB 30.800 30.800 30.654 0.146 RESID 111 (V): H 9.170 9.170 7.212 1.958 RESID 112 (E): N 120.200 120.200 120.623 -0.423 RESID 112 (E): HA 4.179 4.179 3.969 0.210 RESID 112 (E): CA 58.431 58.431 59.385 -0.954 RESID 112 (E): CB 27.878 27.878 29.465 -1.587 RESID 112 (E): H 7.540 7.540 7.454 0.086 RESID 113 (L): N 120.815 120.815 118.579 2.236 RESID 113 (L): HA 4.439 4.439 3.782 0.657 RESID 113 (L): CA 53.800 53.800 57.677 -3.877 RESID 113 (L): CB 41.060 41.060 40.711 0.349 RESID 113 (L): H 7.900 7.900 7.367 0.533 RESID 114 (Y): N 120.920 120.920 120.225 0.695 RESID 114 (Y): HA 4.520 4.520 3.895 0.625 RESID 114 (Y): CA 56.942 56.942 62.013 -5.071 RESID 114 (Y): CB 37.834 37.834 38.582 -0.748 RESID 114 (Y): H 8.370 8.370 8.270 0.100 RESID 115 (R): N 118.260 118.260 117.498 0.762 RESID 115 (R): HA 4.820 4.820 3.799 1.021 RESID 115 (R): CA 55.700 55.700 59.552 -3.852 RESID 115 (R): CB 30.600 30.600 29.574 1.026 RESID 115 (R): H 7.630 7.630 7.893 -0.263 RESID 116 (Q): N 116.670 116.670 117.005 -0.335 RESID 116 (Q): HA 4.480 4.480 4.019 0.461 RESID 116 (Q): CA 57.100 57.100 58.136 -1.036 RESID 116 (Q): CB 28.060 28.060 28.172 -0.112 RESID 116 (Q): H 7.980 7.980 7.310 0.670 RESID 117 (K): N 119.200 119.200 119.971 -0.771 RESID 117 (K): HA 4.211 4.211 3.848 0.363 RESID 117 (K): CA 56.700 56.700 58.268 -1.568 RESID 117 (K): CB 32.100 32.100 31.232 0.868 RESID 117 (K): H 7.780 7.780 7.342 0.438 RESID 118 (A): N 122.740 122.740 119.811 2.929 RESID 118 (A): HA 4.179 4.179 3.801 0.378 RESID 118 (A): CA 52.100 52.100 53.072 -0.972 RESID 118 (A): CB 18.100 18.100 18.214 -0.114 RESID 118 (A): H 8.100 8.100 7.710 0.390 RESID 119 (S): N 115.840 115.840 114.646 1.194 RESID 119 (S): HA 4.210 4.210 4.834 -0.624 RESID 119 (S): CA 55.900 55.900 54.393 1.507 RESID 119 (S): CB 62.900 62.900 63.752 -0.852 RESID 119 (S): H 7.800 7.800 7.356 0.444 RESID 120 (P): CA 63.074 63.074 63.142 -0.068 RESID 120 (P): CB 31.408 31.408 32.252 -0.844 RESID 121 (Q): N 120.800 120.800 127.041 -6.241 RESID 121 (Q): HA 4.350 4.350 3.956 0.394 RESID 121 (Q): CA 55.800 55.800 59.057 -3.257 RESID 121 (Q): CB 28.300 28.300 27.627 0.673 RESID 121 (Q): H 8.450 8.450 8.692 -0.242 RESID 122 (G): N 109.991 109.991 107.531 2.460 RESID 122 (G): CA 44.500 44.500 46.144 -1.644 RESID 122 (G): H 8.380 8.380 8.802 -0.422 RESID 123 (A): N 124.866 124.866 125.259 -0.393 RESID 123 (A): HA 4.280 4.280 4.442 -0.162 RESID 123 (A): CA 52.440 52.440 55.146 -2.706 RESID 123 (A): CB 18.530 18.530 18.674 -0.144 RESID 123 (A): H 8.200 8.200 8.111 0.089 RESID 124 (E): N 120.000 120.000 118.219 1.781 RESID 124 (E): HA 4.265 4.265 4.355 -0.090 RESID 124 (E): CA 56.533 56.533 58.134 -1.601 RESID 124 (E): CB 29.150 29.150 29.333 -0.183 RESID 124 (E): H 8.510 8.510 7.836 0.674 RESID 125 (L): N 122.740 122.740 123.433 -0.693 RESID 125 (L): HA 4.222 4.222 4.080 0.142 RESID 125 (L): CA 55.600 55.600 58.201 -2.601 RESID 125 (L): CB 41.500 41.500 41.545 -0.045 RESID 125 (L): H 8.110 8.110 8.382 -0.272 RESID 126 (Q): N 120.616 120.616 116.325 4.291 RESID 126 (Q): HA 4.140 4.140 4.038 0.102 RESID 126 (Q): CA 56.600 56.600 58.181 -1.581 RESID 126 (Q): CB 28.200 28.200 28.201 -0.001 RESID 126 (Q): H 8.190 8.190 8.220 -0.030 RESID 127 (E): N 121.221 121.221 119.267 1.954 RESID 127 (E): HA 4.480 4.480 4.093 0.387 RESID 127 (E): CA 57.800 57.800 59.167 -1.367 RESID 127 (E): CB 28.000 28.000 29.936 -1.936 RESID 127 (E): H 8.130 8.130 7.659 0.471 RESID 128 (S): N 117.960 117.960 114.476 3.484 RESID 128 (S): HA 4.140 4.140 4.277 -0.137 RESID 128 (S): CA 57.800 57.800 61.478 -3.678 RESID 128 (S): CB 63.860 63.860 63.457 0.403 RESID 128 (S): H 8.580 8.580 8.434 0.146 RESID 129 (A): N 132.300 132.300 122.528 9.772 RESID 129 (A): CA 53.505 53.505 52.913 0.593 RESID 129 (A): CB 18.600 18.600 18.547 0.053 RESID 129 (A): H 7.980 7.980 7.983 -0.003 RESID 130 (R): N 119.553 119.553 118.169 1.384 RESID 130 (R): HA 4.274 4.274 4.522 -0.248 RESID 130 (R): CA 55.300 55.300 57.627 -2.327 RESID 130 (R): CB 31.600 31.600 31.018 0.582 RESID 130 (R): H 8.150 8.150 7.737 0.413 RESID 131 (Q): N 117.960 117.960 118.991 -1.031 RESID 131 (Q): HA 4.350 4.350 4.312 0.038 RESID 131 (Q): CA 56.066 56.066 57.727 -1.661 RESID 131 (Q): CB 29.000 29.000 29.909 -0.909 RESID 131 (Q): H 7.880 7.880 7.709 0.171 RESID 132 (K): N 121.357 121.357 116.155 5.202 RESID 132 (K): HA 4.136 4.136 3.919 0.217 RESID 132 (K): CA 56.800 56.800 57.550 -0.750 RESID 132 (K): CB 31.100 31.100 30.663 0.437 RESID 132 (K): H 7.892 7.892 8.417 -0.525 RESID 133 (L): N 120.620 120.620 111.680 8.940 RESID 133 (L): HA 4.480 4.480 4.477 0.003 RESID 133 (L): CA 53.900 53.900 53.784 0.116 RESID 133 (L): CB 41.230 41.230 43.090 -1.861 RESID 133 (L): H 8.320 8.320 7.487 0.833 RESID 134 (Q): N 121.147 121.147 120.945 0.202 RESID 134 (Q): HA 4.222 4.222 4.227 -0.005 RESID 134 (Q): CA 56.146 56.146 58.217 -2.071 RESID 134 (Q): CB 31.813 31.813 29.011 2.802 RESID 134 (Q): H 7.870 7.870 8.616 -0.746 RESID 135 (E): N 121.678 121.678 118.090 3.588 RESID 135 (E): HA 4.136 4.136 4.507 -0.371 RESID 135 (E): CA 55.904 55.904 56.272 -0.368 RESID 135 (E): CB 28.953 28.953 30.171 -1.218 RESID 135 (E): H 7.892 7.892 8.272 -0.380 RESID 136 (L): N 121.357 121.357 122.449 -1.092 RESID 136 (L): HA 4.351 4.351 4.450 -0.099 RESID 136 (L): CA 54.765 54.765 55.411 -0.646 RESID 136 (L): CB 41.823 41.823 42.816 -0.992 RESID 136 (L): H 7.962 7.962 8.160 -0.198 RESID 137 (Q): N 124.866 124.866 117.572 7.294 RESID 137 (Q): HA 4.222 4.222 4.527 -0.305 RESID 137 (Q): CA 56.300 56.300 55.188 1.112 RESID 137 (Q): CB 28.000 28.000 30.492 -2.492 RESID 137 (Q): H 7.938 7.938 7.993 -0.055 RESID 138 (G): N 111.054 111.054 108.811 2.243 RESID 138 (G): CA 44.800 44.800 44.977 -0.177 RESID 138 (G): H 8.410 8.410 8.576 -0.166 RESID 139 (R): N 116.366 116.366 119.079 -2.713 RESID 139 (R): HA 4.230 4.230 4.379 -0.149 RESID 139 (R): CA 56.300 56.300 55.810 0.490 RESID 139 (R): CB 28.700 28.700 30.986 -2.286 RESID 139 (R): H 8.080 8.080 8.521 -0.441 RESID 140 (L): N 126.460 126.460 118.197 8.263 RESID 140 (L): HA 4.220 4.220 3.841 0.379 RESID 140 (L): CA 56.500 56.500 56.340 0.160 RESID 140 (L): CB 41.496 41.496 41.237 0.259 RESID 140 (L): H 7.740 7.740 8.125 -0.385 RESID 141 (S): N 119.190 119.190 116.007 3.183 RESID 141 (S): HA 4.390 4.390 4.458 -0.068 RESID 141 (S): CA 56.384 56.384 57.882 -1.498 RESID 141 (S): CB 62.996 62.996 62.965 0.030 RESID 141 (S): H 8.430 8.430 7.974 0.456 RESID 142 (P): CA 64.840 64.840 64.668 0.172 RESID 142 (P): CB 31.345 31.345 31.569 -0.224 RESID 143 (V): N 116.900 116.900 116.809 0.091 RESID 143 (V): HA 4.100 4.100 3.904 0.196 RESID 143 (V): CA 63.800 63.800 63.468 0.332 RESID 143 (V): CB 31.400 31.400 30.240 1.160 RESID 143 (V): H 7.780 7.780 7.524 0.256 RESID 144 (A): N 125.700 125.700 121.577 4.123 RESID 144 (A): HA 4.390 4.390 3.845 0.545 RESID 144 (A): CA 54.200 54.200 55.010 -0.810 RESID 144 (A): CB 18.361 18.361 18.067 0.294 RESID 144 (A): H 7.970 7.970 7.572 0.398 RESID 145 (E): N 120.000 120.000 118.646 1.354 RESID 145 (E): HA 3.920 3.920 3.994 -0.074 RESID 145 (E): CA 59.400 59.400 59.637 -0.237 RESID 145 (E): CB 28.400 28.400 28.849 -0.449 RESID 145 (E): H 8.600 8.600 7.722 0.878 RESID 146 (E): N 119.022 119.022 118.730 0.292 RESID 146 (E): HA 4.050 4.050 4.183 -0.133 RESID 146 (E): CA 58.422 58.422 58.661 -0.239 RESID 146 (E): CB 28.172 28.172 28.604 -0.431 RESID 146 (E): H 8.070 8.070 8.145 -0.075 RESID 147 (F): N 117.023 117.023 120.199 -3.176 RESID 147 (F): HA 4.523 4.523 4.391 0.132 RESID 147 (F): CA 58.592 58.592 60.888 -2.296 RESID 147 (F): CB 40.344 40.344 38.727 1.617 RESID 147 (F): H 8.161 8.161 8.061 0.100 RESID 148 (R): N 120.085 120.085 119.695 0.390 RESID 148 (R): HA 4.136 4.136 4.065 0.071 RESID 148 (R): CA 57.700 57.700 59.293 -1.593 RESID 148 (R): CB 30.400 30.400 30.186 0.214 RESID 148 (R): H 8.325 8.325 8.460 -0.135 RESID 149 (D): N 118.530 118.530 119.655 -1.125 RESID 149 (D): HA 4.310 4.310 4.448 -0.138 RESID 149 (D): CA 54.600 54.600 57.562 -2.962 RESID 149 (D): CB 41.000 41.000 40.996 0.004 RESID 149 (D): H 8.270 8.270 8.438 -0.168 RESID 150 (R): N 126.460 126.460 119.983 6.477 RESID 150 (R): HA 4.180 4.180 4.072 0.108 RESID 150 (R): CA 56.850 56.850 58.417 -1.567 RESID 150 (R): CB 30.451 30.451 29.444 1.007 RESID 150 (R): H 7.860 7.860 8.224 -0.364 RESID 152 (R): CA 55.764 55.764 59.844 -4.080 RESID 152 (R): CB 30.014 30.014 30.323 -0.309 RESID 153 (T): N 115.832 115.832 114.081 1.751 RESID 153 (T): HA 4.350 4.350 4.064 0.286 RESID 153 (T): CA 61.200 61.200 66.947 -5.747 RESID 153 (T): CB 69.400 69.400 68.541 0.859 RESID 153 (T): H 8.170 8.170 8.394 -0.224 RESID 154 (H): N 129.120 129.120 122.964 6.156 RESID 154 (H): HA 4.650 4.650 4.165 0.485 RESID 154 (H): CA 56.800 56.800 59.011 -2.211 RESID 154 (H): CB 30.400 30.400 29.280 1.119 RESID 154 (H): H 7.950 7.950 7.614 0.336 RESID 155 (V): N 120.620 120.620 117.644 2.976 RESID 155 (V): HA 4.012 4.012 3.360 0.652 RESID 155 (V): CA 62.300 62.300 65.788 -3.488 RESID 155 (V): CB 31.600 31.600 30.444 1.156 RESID 155 (V): H 7.910 7.910 7.301 0.609 RESID 156 (D): N 121.147 121.147 120.796 0.351 RESID 156 (D): HA 4.440 4.440 4.321 0.119 RESID 156 (D): CA 57.384 57.384 57.508 -0.124 RESID 156 (D): CB 40.140 40.140 40.938 -0.798 RESID 156 (D): H 8.100 8.100 8.261 -0.161 RESID 157 (S): N 116.366 116.366 116.931 -0.565 RESID 157 (S): HA 4.220 4.220 4.108 0.112 RESID 157 (S): CA 61.500 61.500 61.628 -0.128 RESID 157 (S): CB 62.500 62.500 63.328 -0.828 RESID 157 (S): H 8.700 8.700 7.972 0.728 RESID 158 (L): N 123.272 123.272 122.312 0.960 RESID 158 (L): HA 4.520 4.520 4.265 0.255 RESID 158 (L): CA 57.140 57.140 58.339 -1.199 RESID 158 (L): CB 40.900 40.900 42.026 -1.126 RESID 158 (L): H 7.790 7.790 7.948 -0.158 RESID 159 (R): N 119.553 119.553 116.154 3.399 RESID 159 (R): HA 4.530 4.530 4.152 0.378 RESID 159 (R): CA 56.800 56.800 58.995 -2.195 RESID 159 (R): CB 29.000 29.000 30.083 -1.083 RESID 159 (R): H 8.650 8.650 7.974 0.676 RESID 160 (T): N 115.304 115.304 115.033 0.271 RESID 160 (T): HA 3.880 3.880 4.085 -0.205 RESID 160 (T): CA 65.300 65.300 66.038 -0.738 RESID 160 (T): CB 68.900 68.900 68.520 0.380 RESID 160 (T): H 8.100 8.100 7.479 0.621 RESID 161 (Q): N 122.440 122.440 118.705 3.735 RESID 161 (Q): HA 4.220 4.220 4.323 -0.103 RESID 161 (Q): CA 56.900 56.900 57.968 -1.068 RESID 161 (Q): CB 26.160 26.160 28.886 -2.726 RESID 161 (Q): H 8.070 8.070 8.072 -0.002 RESID 162 (L): N 115.398 115.398 121.358 -5.960 RESID 162 (L): HA 4.220 4.220 4.489 -0.269 RESID 162 (L): CA 56.500 56.500 56.025 0.475 RESID 162 (L): CB 41.000 41.000 40.713 0.287 RESID 162 (L): H 7.980 7.980 7.875 0.105 RESID 163 (A): N 122.210 122.210 123.266 -1.056 RESID 163 (A): HA 4.260 4.260 4.076 0.184 RESID 163 (A): CA 56.560 56.560 57.136 -0.576 RESID 163 (A): CB 15.000 15.000 16.052 -1.052 RESID 163 (A): H 7.460 7.460 8.306 -0.846 RESID 164 (P): CA 62.800 62.800 65.593 -2.793 RESID 164 (P): CB 31.500 31.500 31.359 0.141 RESID 165 (H): N 120.080 120.080 117.167 2.913 RESID 165 (H): HA 4.390 4.390 4.188 0.202 RESID 165 (H): CA 56.000 56.000 59.923 -3.923 RESID 165 (H): CB 28.400 28.400 29.716 -1.316 RESID 165 (H): H 8.060 8.060 7.832 0.228 RESID 166 (S): N 116.366 116.366 114.896 1.470 RESID 166 (S): HA 4.300 4.300 4.164 0.136 RESID 166 (S): CA 61.200 61.200 61.719 -0.519 RESID 166 (S): CB 63.000 63.000 63.248 -0.248 RESID 166 (S): H 8.040 8.040 8.414 -0.374 RESID 167 (E): N 121.678 121.678 121.352 0.326 RESID 167 (E): HA 3.922 3.922 4.021 -0.099 RESID 167 (E): CA 62.800 62.800 59.303 3.497 RESID 167 (E): CB 31.100 31.100 29.613 1.487 RESID 167 (E): H 7.760 7.760 7.744 0.016 RESID 168 (Q): N 121.147 121.147 119.516 1.631 RESID 168 (Q): HA 4.320 4.320 4.172 0.148 RESID 168 (Q): CA 55.300 55.300 58.732 -3.432 RESID 168 (Q): CB 28.200 28.200 28.939 -0.739 RESID 168 (Q): H 8.450 8.450 8.543 -0.093 RESID 170 (R): CA 58.370 58.370 59.440 -1.070 RESID 170 (R): CB 28.900 28.900 30.103 -1.203 RESID 171 (E): N 117.960 117.960 119.684 -1.724 RESID 171 (E): HA 4.140 4.140 4.207 -0.067 RESID 171 (E): CA 57.300 57.300 59.385 -2.084 RESID 171 (E): CB 29.200 29.200 29.384 -0.184 RESID 171 (E): H 7.730 7.730 7.696 0.034 RESID 172 (S): N 116.366 116.366 116.697 -0.331 RESID 172 (S): HA 4.270 4.270 4.201 0.069 RESID 172 (S): CA 58.000 58.000 62.174 -4.174 RESID 172 (S): CB 63.000 63.000 62.763 0.237 RESID 172 (S): H 8.320 8.320 8.715 -0.395 RESID 173 (L): N 124.866 124.866 121.745 3.121 RESID 173 (L): HA 4.352 4.352 4.069 0.283 RESID 173 (L): CA 54.540 54.540 57.809 -3.269 RESID 173 (L): CB 41.400 41.400 41.298 0.102 RESID 173 (L): H 8.260 8.260 7.686 0.574 RESID 174 (A): N 126.460 126.460 121.232 5.228 RESID 174 (A): HA 4.270 4.270 3.763 0.507 RESID 174 (A): CA 55.400 55.400 54.830 0.570 RESID 174 (A): CB 17.200 17.200 18.011 -0.810 RESID 174 (A): H 8.210 8.210 7.450 0.760 RESID 175 (Q): N 117.430 117.430 118.025 -0.595 RESID 175 (Q): HA 4.060 4.060 4.006 0.054 RESID 175 (Q): CA 58.600 58.600 58.341 0.259 RESID 175 (Q): CB 27.400 27.400 28.693 -1.293 RESID 175 (Q): H 8.450 8.450 7.895 0.555 RESID 176 (R): N 119.550 119.550 121.311 -1.761 RESID 176 (R): HA 4.180 4.180 3.896 0.284 RESID 176 (R): CA 56.900 56.900 59.498 -2.598 RESID 176 (R): CB 29.300 29.300 30.076 -0.776 RESID 176 (R): H 8.070 8.070 8.047 0.023 RESID 177 (L): N 115.840 115.840 116.299 -0.459 RESID 177 (L): HA 4.180 4.180 3.930 0.250 RESID 177 (L): CA 56.900 56.900 57.956 -1.056 RESID 177 (L): CB 40.100 40.100 40.783 -0.683 RESID 177 (L): H 8.330 8.330 7.454 0.876 RESID 178 (A): N 121.220 121.220 120.765 0.455 RESID 178 (A): HA 3.880 3.880 3.969 -0.089 RESID 178 (A): CA 54.600 54.600 54.721 -0.121 RESID 178 (A): CB 16.900 16.900 17.914 -1.014 RESID 178 (A): H 8.570 8.570 7.607 0.963 RESID 179 (E): N 118.490 118.490 119.912 -1.422 RESID 179 (E): HA 4.180 4.180 4.039 0.141 RESID 179 (E): CA 56.600 56.600 59.238 -2.638 RESID 179 (E): CB 29.000 29.000 29.429 -0.429 RESID 179 (E): H 7.680 7.680 7.821 -0.141 RESID 180 (L): N 117.730 117.730 117.257 0.473 RESID 180 (L): HA 4.265 4.265 3.982 0.283 RESID 180 (L): CA 55.020 55.020 57.518 -2.498 RESID 180 (L): CB 41.100 41.100 41.303 -0.204 RESID 180 (L): H 7.680 7.680 7.330 0.350 RESID 181 (K): N 117.400 117.400 118.110 -0.710 RESID 181 (K): HA 4.480 4.480 3.910 0.570 RESID 181 (K): CA 61.900 61.900 58.406 3.494 RESID 181 (K): CB 31.800 31.800 32.371 -0.571 RESID 181 (K): H 7.510 7.510 7.611 -0.101 RESID 182 (S): N 114.010 114.010 114.235 -0.225 RESID 182 (S): HA 4.350 4.350 4.308 0.042 RESID 182 (S): CA 58.000 58.000 59.619 -1.619 RESID 182 (S): CB 63.300 63.300 64.211 -0.911 RESID 182 (S): H 7.920 7.920 8.076 -0.156 RESID 183 (N): N 123.040 123.040 115.668 7.372 RESID 183 (N): HA 4.310 4.310 4.827 -0.517 RESID 183 (N): CA 55.115 55.115 52.635 2.480 RESID 183 (N): CB 37.838 37.838 40.034 -2.196 RESID 183 (N): H 8.250 8.250 7.624 0.626 RESID 184 (P): CA 63.180 63.180 63.022 0.158 RESID 184 (P): CB 31.400 31.400 31.464 -0.064 RESID 185 (T): N 114.240 114.240 120.236 -5.996 RESID 185 (T): HA 4.270 4.270 4.056 0.214 RESID 185 (T): CA 61.200 61.200 65.541 -4.341 RESID 185 (T): CB 69.100 69.100 69.300 -0.200 RESID 185 (T): H 8.150 8.150 8.382 -0.232 RESID 186 (L): N 123.270 123.270 118.191 5.079 RESID 186 (L): HA 4.350 4.350 4.403 -0.053 RESID 186 (L): CA 55.000 55.000 55.619 -0.619 RESID 186 (L): CB 41.000 41.000 43.411 -2.411 RESID 186 (L): H 8.430 8.430 7.705 0.725 RESID 187 (N): N 119.020 119.020 122.040 -3.020 RESID 187 (N): HA 4.530 4.530 4.954 -0.424 RESID 187 (N): CA 53.400 53.400 51.880 1.520 RESID 187 (N): CB 37.900 37.900 37.777 0.123 RESID 187 (N): H 8.370 8.370 8.774 -0.404 RESID 188 (E): N 123.270 123.270 118.912 4.358 RESID 188 (E): HA 4.000 4.000 4.053 -0.053 RESID 188 (E): CA 61.700 61.700 58.014 3.686 RESID 188 (E): CB 32.100 32.100 29.409 2.691 RESID 188 (E): H 7.870 7.870 8.046 -0.176 RESID 189 (Y): N 122.210 122.210 119.978 2.232 RESID 189 (Y): HA 4.440 4.440 4.603 -0.163 RESID 189 (Y): CA 57.120 57.120 56.568 0.552 RESID 189 (Y): CB 40.000 40.000 38.375 1.625 RESID 189 (Y): H 8.590 8.590 7.728 0.862 RESID 190 (H): N 124.866 124.866 128.898 -4.032 RESID 190 (H): HA 4.780 4.780 4.589 0.191 RESID 190 (H): CA 56.000 56.000 55.108 0.892 RESID 190 (H): CB 29.400 29.400 28.618 0.782 RESID 190 (H): H 8.420 8.420 9.159 -0.739 RESID 191 (S): N 117.429 117.429 117.895 -0.466 RESID 191 (S): HA 4.140 4.140 4.248 -0.108 RESID 191 (S): CA 58.140 58.140 59.968 -1.828 RESID 191 (S): CB 63.140 63.140 63.227 -0.087 RESID 191 (S): H 8.270 8.270 8.117 0.153 RESID 192 (S): N 124.335 124.335 122.207 2.128 RESID 192 (S): HA 4.730 4.730 4.507 0.223 RESID 192 (S): CA 59.020 59.020 58.289 0.731 RESID 192 (S): CB 63.000 63.000 62.963 0.037 RESID 192 (S): H 8.010 8.010 8.244 -0.234 RESID 193 (A): N 125.930 125.930 121.769 4.161 RESID 193 (A): HA 4.310 4.310 3.972 0.338 RESID 193 (A): CA 52.300 52.300 53.428 -1.128 RESID 193 (A): CB 18.000 18.000 17.612 0.388 RESID 193 (A): H 8.100 8.100 8.632 -0.532 RESID 194 (K): N 126.460 126.460 118.317 8.143 RESID 194 (K): HA 4.220 4.220 4.383 -0.164 RESID 194 (K): CA 56.600 56.600 56.169 0.431 RESID 194 (K): CB 33.000 33.000 33.486 -0.486 RESID 194 (K): H 7.860 7.860 8.274 -0.414 RESID 195 (S): N 117.429 117.429 115.408 2.021 RESID 195 (S): HA 4.430 4.430 4.736 -0.306 RESID 195 (S): CA 58.499 58.499 57.194 1.305 RESID 195 (S): CB 63.129 63.129 62.835 0.294 RESID 195 (S): H 8.240 8.240 8.443 -0.203 RESID 196 (H): N 122.440 122.440 118.967 3.473 RESID 196 (H): HA 4.222 4.222 4.449 -0.227 RESID 196 (H): CA 55.743 55.743 57.000 -1.257 RESID 196 (H): CB 28.566 28.566 29.671 -1.105 RESID 196 (H): H 8.044 8.044 8.126 -0.082 RESID 197 (L): N 117.429 117.429 120.482 -3.053 RESID 197 (L): HA 4.179 4.179 3.949 0.230 RESID 197 (L): CA 54.540 54.540 58.370 -3.830 RESID 197 (L): CB 40.040 40.040 41.806 -1.766 RESID 197 (L): H 8.044 8.044 7.569 0.475 RESID 198 (K): N 117.430 117.430 116.223 1.207 RESID 198 (K): HA 4.140 4.140 3.834 0.306 RESID 198 (K): CA 57.600 57.600 59.192 -1.592 RESID 198 (K): CB 32.000 32.000 31.335 0.665 RESID 198 (K): H 7.510 7.510 8.012 -0.502 RESID 199 (S): N 114.315 114.315 115.378 -1.063 RESID 199 (S): HA 4.310 4.310 3.222 1.088 RESID 199 (S): CA 62.000 62.000 60.468 1.532 RESID 199 (S): CB 63.600 63.600 62.117 1.483 RESID 199 (S): H 7.930 7.930 7.404 0.526 RESID 200 (L): N 124.335 124.335 121.046 3.289 RESID 200 (L): HA 4.260 4.260 4.280 -0.020 RESID 200 (L): CA 55.200 55.200 57.538 -2.338 RESID 200 (L): CB 41.200 41.200 41.631 -0.431 RESID 200 (L): H 8.170 8.170 7.570 0.600 RESID 201 (G): N 109.990 109.990 106.502 3.488 RESID 201 (G): CA 44.700 44.700 46.909 -2.209 RESID 201 (G): H 8.290 8.290 7.583 0.707 RESID 202 (E): N 126.460 126.460 119.560 6.900 RESID 202 (E): HA 4.220 4.220 4.288 -0.068 RESID 202 (E): CA 56.600 56.600 58.185 -1.585 RESID 202 (E): CB 32.800 32.800 29.910 2.890 RESID 202 (E): H 7.750 7.750 8.076 -0.326 RESID 203 (K): CA 55.775 55.775 54.943 0.832 RESID 203 (K): CB 32.283 32.283 33.172 -0.888 RESID 204 (A): N 125.390 125.390 121.397 3.993 RESID 204 (A): HA 4.310 4.310 4.611 -0.301 RESID 204 (A): CA 52.000 52.000 50.726 1.274 RESID 204 (A): CB 18.400 18.400 20.920 -2.520 RESID 204 (A): H 8.180 8.180 7.231 0.949 RESID 205 (R): N 121.150 121.150 118.765 2.385 RESID 205 (R): HA 4.270 4.270 4.343 -0.073 RESID 205 (R): CA 56.384 56.384 55.095 1.289 RESID 205 (R): CB 29.193 29.193 29.836 -0.643 RESID 205 (R): H 8.350 8.350 8.607 -0.257 RESID 206 (P): CA 62.600 62.600 63.870 -1.270 RESID 206 (P): CB 31.400 31.400 30.112 1.288 RESID 207 (A): N 125.400 125.400 124.303 1.097 RESID 207 (A): HA 4.308 4.308 4.378 -0.070 RESID 207 (A): CA 51.700 51.700 53.503 -1.803 RESID 207 (A): CB 18.200 18.200 19.651 -1.451 RESID 207 (A): H 8.400 8.400 8.413 -0.013 RESID 208 (L): N 121.680 121.680 121.297 0.383 RESID 208 (L): HA 4.480 4.480 4.313 0.167 RESID 208 (L): CA 55.100 55.100 56.482 -1.382 RESID 208 (L): CB 41.200 41.200 42.776 -1.576 RESID 208 (L): H 8.180 8.180 7.828 0.352 RESID 209 (E): N 121.147 121.147 120.225 0.922 RESID 209 (E): HA 4.180 4.180 3.939 0.241 RESID 209 (E): CA 56.477 56.477 59.453 -2.977 RESID 209 (E): CB 29.250 29.250 28.547 0.703 RESID 209 (E): H 8.380 8.380 8.527 -0.147 RESID 210 (D): N 121.147 121.147 119.290 1.857 RESID 210 (D): HA 4.260 4.260 4.512 -0.252 RESID 210 (D): CA 55.000 55.000 56.715 -1.715 RESID 210 (D): CB 37.200 37.200 40.648 -3.448 RESID 210 (D): H 8.280 8.280 8.027 0.253 RESID 211 (L): N 122.210 122.210 119.119 3.091 RESID 211 (L): HA 4.220 4.220 4.206 0.014 RESID 211 (L): CA 57.400 57.400 56.592 0.808 RESID 211 (L): CB 39.430 39.430 41.696 -2.266 RESID 211 (L): H 8.640 8.640 7.490 1.150 RESID 212 (R): N 119.550 119.550 118.536 1.014 RESID 212 (R): HA 4.220 4.220 3.885 0.335 RESID 212 (R): CA 57.400 57.400 58.710 -1.310 RESID 212 (R): CB 29.600 29.600 30.371 -0.771 RESID 212 (R): H 7.910 7.910 7.763 0.147 RESID 213 (H): CA 56.200 56.200 58.042 -1.842 RESID 213 (H): CB 31.900 31.900 30.505 1.395 RESID 214 (S): N 116.366 116.366 116.558 -0.192 RESID 214 (S): HA 4.265 4.265 4.423 -0.158 RESID 214 (S): CA 61.100 61.100 58.883 2.217 RESID 214 (S): CB 63.100 63.100 62.853 0.246 RESID 214 (S): H 8.140 8.140 7.685 0.455 RESID 215 (L): N 130.565 130.565 127.289 3.276 RESID 215 (L): HA 4.730 4.730 4.672 0.058 RESID 215 (L): CA 54.900 54.900 53.869 1.031 RESID 215 (L): CB 42.000 42.000 44.757 -2.757 RESID 215 (L): H 7.890 7.890 8.025 -0.135 N HA C CA CB H RESID 3 (P): ----- ----- ----- -1.298 -0.830 ----- RESID 4 (Q): 5.253 -0.196 ----- -0.957 -0.264 0.253 RESID 5 (S): 3.329 0.911 ----- 0.454 -0.373 0.242 RESID 6 (Q): 2.657 ----- ----- -2.005 0.679 0.189 RESID 7 (W): -0.822 0.032 ----- -0.419 -0.622 -0.032 RESID 8 (D): 1.549 0.026 ----- -0.623 -1.427 0.970 RESID 9 (K): 0.075 -0.107 ----- -0.496 -0.535 0.621 RESID 10 (V): 2.837 -0.397 ----- -1.159 -0.087 -0.989 RESID 11 (K): 3.032 -0.018 ----- 0.147 -0.871 0.909 RESID 12 (D): -1.249 -0.263 ----- 0.199 -0.983 -0.145 RESID 13 (F): -2.596 0.405 ----- -1.684 0.720 -0.061 RESID 14 (A): -0.547 0.291 ----- -0.140 -0.662 1.414 RESID 15 (N): 4.033 0.184 ----- 0.991 -0.021 1.404 RESID 16 (V): -4.723 0.010 ----- -3.262 0.091 0.376 RESID 17 (Y): -5.821 0.483 ----- -2.113 1.784 -0.316 RESID 18 (V): -5.909 0.963 ----- -3.188 -0.153 0.871 RESID 19 (D): 3.431 0.340 ----- -0.794 -2.059 0.853 RESID 20 (A): -4.105 0.025 ----- -1.208 -0.153 -0.947 RESID 21 (V): 0.791 -0.054 ----- 0.621 -1.002 -0.187 RESID 22 (K): 1.640 0.259 ----- -0.046 -0.770 -0.019 RESID 23 (D): 2.403 0.038 ----- -0.502 -2.002 1.142 RESID 24 (S): 4.008 0.295 ----- 0.550 -0.081 -0.002 RESID 25 (G): -2.490 ----- ----- -2.470 ----- -0.578 RESID 26 (R): 3.181 0.121 ----- -4.119 -1.828 0.480 RESID 27 (D): 3.201 -0.309 ----- 0.370 -1.119 0.208 RESID 28 (Y): -0.177 -0.379 ----- -2.581 -0.829 -0.503 RESID 29 (V): 4.725 0.398 ----- 1.627 -0.529 0.363 RESID 30 (S): 1.183 -0.115 ----- -0.816 -0.688 1.287 RESID 31 (Q): -0.215 0.102 ----- -0.358 -0.910 0.312 RESID 32 (F): -2.407 0.115 ----- -0.627 -1.747 -0.377 RESID 33 (E): 4.169 1.290 ----- 0.536 0.241 0.479 RESID 34 (S): -3.756 0.075 ----- -2.254 0.471 0.278 RESID 35 (S): 2.314 0.291 ----- -3.717 1.724 -0.452 RESID 36 (S): -2.664 0.292 ----- -3.261 0.576 0.619 RESID 37 (L): 0.262 0.145 ----- -0.608 -0.606 0.888 RESID 38 (G): 3.741 ----- ----- -0.273 ----- -0.725 RESID 39 (Q): -1.385 0.110 ----- -1.152 0.470 0.612 RESID 40 (Q): -0.218 -0.021 ----- -0.849 0.469 -0.039 RESID 41 (L): -5.000 0.254 ----- -2.748 -0.229 0.147 RESID 42 (N): -1.732 0.084 ----- -2.767 -1.579 0.099 RESID 43 (L): -1.575 0.338 ----- -1.928 -0.100 1.750 RESID 44 (N): 2.161 0.081 ----- -3.728 -2.343 0.934 RESID 45 (L): 1.716 -0.220 ----- -2.529 -0.252 1.284 RESID 46 (L): -2.225 0.118 ----- -3.087 -2.414 1.223 RESID 47 (E): 3.518 0.011 ----- -1.379 -0.374 -0.650 RESID 48 (N): -0.369 -0.304 ----- -1.883 -0.363 -0.068 RESID 49 (W): -1.743 -0.123 ----- -4.278 -1.599 0.384 RESID 50 (D): 8.254 0.300 ----- -1.008 -2.084 0.690 RESID 51 (T): 2.942 -0.133 ----- -0.362 -1.206 -0.265 RESID 52 (L): -1.935 0.062 ----- -1.867 -1.352 -0.584 RESID 53 (G): -2.452 ----- ----- -0.071 ----- 0.423 RESID 54 (S): -2.988 0.115 ----- -1.753 -0.859 -0.252 RESID 55 (T): -5.040 -0.291 ----- -0.606 0.425 -0.115 RESID 56 (V): 5.249 0.015 ----- 2.903 -0.320 0.492 RESID 57 (S): 2.926 -0.207 ----- 1.051 -0.701 -0.615 RESID 58 (Q): 10.792 -0.223 ----- -0.363 -0.821 -0.089 RESID 59 (L): 2.383 0.441 ----- -3.351 0.371 -0.130 RESID 60 (Q): 1.847 0.062 ----- -2.888 0.039 -0.349 RESID 61 (E): 1.901 0.235 ----- -2.388 -0.900 0.076 RESID 62 (R): 0.961 -0.010 ----- -0.133 -0.884 -0.580 RESID 63 (L): -1.873 0.047 ----- -1.112 -0.217 0.698 RESID 64 (G): -3.423 ----- ----- -3.909 ----- -1.009 RESID 65 (P): ----- ----- ----- -2.024 -0.128 ----- RESID 66 (L): 4.098 0.369 ----- -5.738 2.217 0.554 RESID 67 (T): -1.015 0.361 ----- -6.905 2.529 -0.323 RESID 68 (R): 0.034 0.158 ----- -0.330 -1.018 1.388 RESID 69 (D): -3.962 -0.087 ----- -2.379 -1.106 0.252 RESID 70 (F): 1.127 0.291 ----- 0.722 0.385 0.173 RESID 71 (W): -2.145 0.713 ----- -3.185 -0.680 -0.190 RESID 72 (D): 3.170 0.945 ----- -1.268 -0.304 0.584 RESID 73 (N): -1.233 -0.104 ----- -1.814 1.224 -0.247 RESID 74 (L): 2.973 0.114 ----- -3.132 -0.740 0.010 RESID 75 (E): 1.491 0.196 ----- -0.979 -0.435 0.358 RESID 76 (K): -0.901 0.003 ----- -0.411 0.071 0.211 RESID 77 (E): -3.311 0.345 ----- -5.358 -1.008 0.387 RESID 78 (T): 7.937 0.517 ----- 1.649 0.795 -0.769 RESID 79 (D): -1.733 0.114 ----- 0.527 -1.334 1.150 RESID 80 (W): 1.482 -0.040 ----- -1.212 -3.205 -0.149 RESID 81 (V): 1.611 0.421 ----- -5.138 -1.685 -0.600 RESID 82 (R): -0.693 0.525 ----- -0.930 -0.332 -1.226 RESID 83 (Q): -0.322 0.253 ----- -2.854 0.315 0.189 RESID 84 (E): 0.258 0.174 ----- -0.642 -0.394 -0.429 RESID 85 (M): -2.751 0.328 ----- -4.367 0.864 0.798 RESID 86 (N): 2.587 0.124 ----- -0.310 -0.886 0.827 RESID 87 (K): -0.326 0.215 ----- -0.319 -1.210 -0.290 RESID 88 (D): 2.203 0.107 ----- -0.447 -1.182 -0.652 RESID 89 (L): 3.183 0.523 ----- -1.752 -1.197 1.427 RESID 90 (E): 1.899 -0.098 ----- 0.619 -1.070 0.405 RESID 91 (E): -0.922 -0.016 ----- -0.637 -1.326 -0.650 RESID 92 (V): 6.442 -0.117 ----- -0.413 -2.890 0.150 RESID 93 (K): 2.388 -0.307 ----- 1.087 -0.596 1.292 RESID 94 (Q): -0.055 -0.201 ----- 0.134 -0.924 -0.310 RESID 95 (K): 0.225 -0.103 ----- -1.127 -1.429 -0.019 RESID 96 (V): -6.089 0.420 ----- -3.647 0.145 0.257 RESID 97 (Q): 2.502 0.091 ----- 0.725 -2.390 -0.901 RESID 98 (P): ----- ----- ----- 2.083 -1.904 ----- RESID 99 (Y): 1.169 0.325 ----- 0.095 0.532 -0.994 RESID 100 (L): -1.331 -0.645 ----- 1.626 -1.888 -0.892 RESID 101 (D): 1.864 -0.715 ----- 4.097 -0.207 0.354 RESID 102 (E): -0.376 0.210 ----- 0.733 2.623 -0.391 RESID 103 (F): 4.169 0.315 ----- -3.455 1.026 0.948 RESID 104 (Q): 4.641 0.140 ----- -3.359 0.884 -0.659 RESID 105 (K): -1.089 0.092 ----- -1.963 -0.149 -0.480 RESID 106 (K): -2.698 0.035 ----- -1.493 0.151 -0.180 RESID 107 (W): 0.116 -0.301 ----- -4.667 -0.909 0.619 RESID 108 (K): 1.633 0.515 ----- 0.355 -1.845 -0.634 RESID 109 (E): 0.041 -0.066 ----- -1.293 -0.716 0.209 RESID 110 (D): 2.366 -0.105 ----- 0.517 0.113 -0.166 RESID 111 (V): 4.678 ----- ----- 0.212 0.146 1.958 RESID 112 (E): -0.423 0.210 ----- -0.954 -1.587 0.086 RESID 113 (L): 2.236 0.657 ----- -3.877 0.349 0.533 RESID 114 (Y): 0.695 0.625 ----- -5.071 -0.748 0.100 RESID 115 (R): 0.762 1.021 ----- -3.852 1.026 -0.263 RESID 116 (Q): -0.335 0.461 ----- -1.036 -0.112 0.670 RESID 117 (K): -0.771 0.363 ----- -1.568 0.868 0.438 RESID 118 (A): 2.929 0.378 ----- -0.972 -0.114 0.390 RESID 119 (S): 1.194 -0.624 ----- 1.507 -0.852 0.444 RESID 120 (P): ----- ----- ----- -0.068 -0.844 ----- RESID 121 (Q): -6.241 0.394 ----- -3.257 0.673 -0.242 RESID 122 (G): 2.460 ----- ----- -1.644 ----- -0.422 RESID 123 (A): -0.393 -0.162 ----- -2.706 -0.144 0.089 RESID 124 (E): 1.781 -0.090 ----- -1.601 -0.183 0.674 RESID 125 (L): -0.693 0.142 ----- -2.601 -0.045 -0.272 RESID 126 (Q): 4.291 0.102 ----- -1.581 -0.001 -0.030 RESID 127 (E): 1.954 0.387 ----- -1.367 -1.936 0.471 RESID 128 (S): 3.484 -0.137 ----- -3.678 0.403 0.146 RESID 129 (A): 9.772 ----- ----- 0.593 0.053 -0.003 RESID 130 (R): 1.384 -0.248 ----- -2.327 0.582 0.413 RESID 131 (Q): -1.031 0.038 ----- -1.661 -0.909 0.171 RESID 132 (K): 5.202 0.217 ----- -0.750 0.437 -0.525 RESID 133 (L): 8.940 0.003 ----- 0.116 -1.861 0.833 RESID 134 (Q): 0.202 -0.005 ----- -2.071 2.802 -0.746 RESID 135 (E): 3.588 -0.371 ----- -0.368 -1.218 -0.380 RESID 136 (L): -1.092 -0.099 ----- -0.646 -0.992 -0.198 RESID 137 (Q): 7.294 -0.305 ----- 1.112 -2.492 -0.055 RESID 138 (G): 2.243 ----- ----- -0.177 ----- -0.166 RESID 139 (R): -2.713 -0.149 ----- 0.490 -2.286 -0.441 RESID 140 (L): 8.263 0.379 ----- 0.160 0.259 -0.385 RESID 141 (S): 3.183 -0.068 ----- -1.498 0.030 0.456 RESID 142 (P): ----- ----- ----- 0.172 -0.224 ----- RESID 143 (V): 0.091 0.196 ----- 0.332 1.160 0.256 RESID 144 (A): 4.123 0.545 ----- -0.810 0.294 0.398 RESID 145 (E): 1.354 -0.074 ----- -0.237 -0.449 0.878 RESID 146 (E): 0.292 -0.133 ----- -0.239 -0.431 -0.075 RESID 147 (F): -3.176 0.132 ----- -2.296 1.617 0.100 RESID 148 (R): 0.390 0.071 ----- -1.593 0.214 -0.135 RESID 149 (D): -1.125 -0.138 ----- -2.962 0.004 -0.168 RESID 150 (R): 6.477 0.108 ----- -1.567 1.007 -0.364 RESID 152 (R): ----- ----- ----- -4.080 -0.309 ----- RESID 153 (T): 1.751 0.286 ----- -5.747 0.859 -0.224 RESID 154 (H): 6.156 0.485 ----- -2.211 1.119 0.336 RESID 155 (V): 2.976 0.652 ----- -3.488 1.156 0.609 RESID 156 (D): 0.351 0.119 ----- -0.124 -0.798 -0.161 RESID 157 (S): -0.565 0.112 ----- -0.128 -0.828 0.728 RESID 158 (L): 0.960 0.255 ----- -1.199 -1.126 -0.158 RESID 159 (R): 3.399 0.378 ----- -2.195 -1.083 0.676 RESID 160 (T): 0.271 -0.205 ----- -0.738 0.380 0.621 RESID 161 (Q): 3.735 -0.103 ----- -1.068 -2.726 -0.002 RESID 162 (L): -5.960 -0.269 ----- 0.475 0.287 0.105 RESID 163 (A): -1.056 0.184 ----- -0.576 -1.052 -0.846 RESID 164 (P): ----- ----- ----- -2.793 0.141 ----- RESID 165 (H): 2.913 0.202 ----- -3.923 -1.316 0.228 RESID 166 (S): 1.470 0.136 ----- -0.519 -0.248 -0.374 RESID 167 (E): 0.326 -0.099 ----- 3.497 1.487 0.016 RESID 168 (Q): 1.631 0.148 ----- -3.432 -0.739 -0.093 RESID 170 (R): ----- ----- ----- -1.070 -1.203 ----- RESID 171 (E): -1.724 -0.067 ----- -2.084 -0.184 0.034 RESID 172 (S): -0.331 0.069 ----- -4.174 0.237 -0.395 RESID 173 (L): 3.121 0.283 ----- -3.269 0.102 0.574 RESID 174 (A): 5.228 0.507 ----- 0.570 -0.810 0.760 RESID 175 (Q): -0.595 0.054 ----- 0.259 -1.293 0.555 RESID 176 (R): -1.761 0.284 ----- -2.598 -0.776 0.023 RESID 177 (L): -0.459 0.250 ----- -1.056 -0.683 0.876 RESID 178 (A): 0.455 -0.089 ----- -0.121 -1.014 0.963 RESID 179 (E): -1.422 0.141 ----- -2.638 -0.429 -0.141 RESID 180 (L): 0.473 0.283 ----- -2.498 -0.204 0.350 RESID 181 (K): -0.710 0.570 ----- 3.494 -0.571 -0.101 RESID 182 (S): -0.225 0.042 ----- -1.619 -0.911 -0.156 RESID 183 (N): 7.372 -0.517 ----- 2.480 -2.196 0.626 RESID 184 (P): ----- ----- ----- 0.158 -0.064 ----- RESID 185 (T): -5.996 0.214 ----- -4.341 -0.200 -0.232 RESID 186 (L): 5.079 -0.053 ----- -0.619 -2.411 0.725 RESID 187 (N): -3.020 -0.424 ----- 1.520 0.123 -0.404 RESID 188 (E): 4.358 -0.053 ----- 3.686 2.691 -0.176 RESID 189 (Y): 2.232 -0.163 ----- 0.552 1.625 0.862 RESID 190 (H): -4.032 0.191 ----- 0.892 0.782 -0.739 RESID 191 (S): -0.466 -0.108 ----- -1.828 -0.087 0.153 RESID 192 (S): 2.128 0.223 ----- 0.731 0.037 -0.234 RESID 193 (A): 4.161 0.338 ----- -1.128 0.388 -0.532 RESID 194 (K): 8.143 -0.164 ----- 0.431 -0.486 -0.414 RESID 195 (S): 2.021 -0.306 ----- 1.305 0.294 -0.203 RESID 196 (H): 3.473 -0.227 ----- -1.257 -1.105 -0.082 RESID 197 (L): -3.053 0.230 ----- -3.830 -1.766 0.475 RESID 198 (K): 1.207 0.306 ----- -1.592 0.665 -0.502 RESID 199 (S): -1.063 1.088 ----- 1.532 1.483 0.526 RESID 200 (L): 3.289 -0.020 ----- -2.338 -0.431 0.600 RESID 201 (G): 3.488 ----- ----- -2.209 ----- 0.707 RESID 202 (E): 6.900 -0.068 ----- -1.585 2.890 -0.326 RESID 203 (K): ----- ----- ----- 0.832 -0.888 ----- RESID 204 (A): 3.993 -0.301 ----- 1.274 -2.520 0.949 RESID 205 (R): 2.385 -0.073 ----- 1.289 -0.643 -0.257 RESID 206 (P): ----- ----- ----- -1.270 1.288 ----- RESID 207 (A): 1.097 -0.070 ----- -1.803 -1.451 -0.013 RESID 208 (L): 0.383 0.167 ----- -1.382 -1.576 0.352 RESID 209 (E): 0.922 0.241 ----- -2.977 0.703 -0.147 RESID 210 (D): 1.857 -0.252 ----- -1.715 -3.448 0.253 RESID 211 (L): 3.091 0.014 ----- 0.808 -2.266 1.150 RESID 212 (R): 1.014 0.335 ----- -1.310 -0.771 0.147 RESID 213 (H): ----- ----- ----- -1.842 1.395 ----- RESID 214 (S): -0.192 -0.158 ----- 2.217 0.246 0.455 RESID 215 (L): 3.276 0.058 ----- 1.031 -2.757 -0.135 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 200 Average Difference: -1.053 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 204 Average Difference: -0.110 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.174 ppm Count: 212 Average Difference: 1.149 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 205 Average Difference: 0.402 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 200 Average Difference: -0.136 +/- 0.580 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 122.361 -0.683 RESID 2 (E): HA 4.488 4.488 4.430 0.058 RESID 2 (E): CA 56.418 56.418 55.412 1.006 RESID 2 (E): CB 29.014 29.014 30.155 -1.141 RESID 2 (E): H 8.276 8.276 8.245 0.031 RESID 3 (P): CA 62.923 62.923 63.085 -0.162 RESID 3 (P): CB 31.547 31.547 32.411 -0.864 RESID 4 (Q): N 121.147 121.147 117.141 4.006 RESID 4 (Q): HA 4.349 4.349 4.177 0.172 RESID 4 (Q): CA 55.450 55.450 56.828 -1.378 RESID 4 (Q): CB 28.854 28.854 28.636 0.218 RESID 4 (Q): H 8.500 8.500 8.517 -0.017 RESID 5 (S): N 117.429 117.429 111.843 5.586 RESID 5 (S): HA 4.329 4.329 3.685 0.644 RESID 5 (S): CA 58.100 58.100 57.666 0.434 RESID 5 (S): CB 63.485 63.485 64.165 -0.680 RESID 5 (S): H 8.370 8.370 8.454 -0.084 RESID 6 (Q): N 123.803 123.803 122.450 1.353 RESID 6 (Q): CA 56.330 56.330 59.560 -3.230 RESID 6 (Q): CB 28.800 28.800 29.209 -0.409 RESID 6 (Q): H 8.620 8.620 8.416 0.204 RESID 7 (W): N 119.022 119.022 118.531 0.491 RESID 7 (W): HA 4.394 4.394 4.432 -0.038 RESID 7 (W): CA 59.800 59.800 59.958 -0.158 RESID 7 (W): CB 27.800 27.800 28.055 -0.256 RESID 7 (W): H 7.970 7.970 8.589 -0.619 RESID 8 (D): N 121.678 121.678 120.426 1.252 RESID 8 (D): HA 4.409 4.409 4.145 0.264 RESID 8 (D): CA 56.912 56.912 57.611 -0.699 RESID 8 (D): CB 38.400 38.400 39.567 -1.167 RESID 8 (D): H 8.440 8.440 7.577 0.863 RESID 9 (K): N 120.616 120.616 120.798 -0.182 RESID 9 (K): HA 4.090 4.090 4.071 0.019 RESID 9 (K): CA 58.277 58.277 58.954 -0.677 RESID 9 (K): CB 31.550 31.550 32.027 -0.477 RESID 9 (K): H 7.830 7.830 7.302 0.528 RESID 10 (V): N 118.491 118.491 116.445 2.046 RESID 10 (V): HA 3.830 3.830 4.256 -0.426 RESID 10 (V): CA 65.630 65.630 66.590 -0.960 RESID 10 (V): CB 31.300 31.300 31.360 -0.060 RESID 10 (V): H 7.160 7.160 8.029 -0.869 RESID 11 (K): N 122.210 122.210 119.206 3.004 RESID 11 (K): HA 3.880 3.880 3.910 -0.030 RESID 11 (K): CA 59.460 59.460 59.333 0.127 RESID 11 (K): CB 31.200 31.200 32.010 -0.810 RESID 11 (K): H 8.660 8.660 7.935 0.725 RESID 12 (D): N 119.553 119.553 120.276 -0.723 RESID 12 (D): HA 4.140 4.140 4.472 -0.332 RESID 12 (D): CA 57.381 57.381 57.786 -0.405 RESID 12 (D): CB 39.800 39.800 40.986 -1.186 RESID 12 (D): H 7.790 7.790 7.697 0.093 RESID 13 (F): N 116.500 116.500 118.828 -2.328 RESID 13 (F): HA 4.690 4.690 4.280 0.410 RESID 13 (F): CA 58.662 58.662 60.384 -1.722 RESID 13 (F): CB 38.700 38.700 38.025 0.675 RESID 13 (F): H 7.680 7.680 7.871 -0.191 RESID 14 (A): N 122.209 122.209 122.551 -0.342 RESID 14 (A): HA 4.008 4.008 3.701 0.307 RESID 14 (A): CA 54.550 54.550 54.695 -0.145 RESID 14 (A): CB 17.250 17.250 18.081 -0.831 RESID 14 (A): H 8.760 8.760 7.137 1.623 RESID 15 (N): N 119.553 119.553 115.044 4.509 RESID 15 (N): HA 4.520 4.520 4.384 0.136 RESID 15 (N): CA 56.084 56.084 55.297 0.787 RESID 15 (N): CB 38.544 38.544 38.502 0.042 RESID 15 (N): H 8.930 8.930 7.705 1.225 RESID 16 (V): N 116.897 116.897 121.948 -5.051 RESID 16 (V): HA 3.590 3.590 3.759 -0.169 RESID 16 (V): CA 64.600 64.600 67.778 -3.178 RESID 16 (V): CB 31.800 31.800 31.698 0.102 RESID 16 (V): H 7.870 7.870 7.551 0.319 RESID 17 (Y): N 112.116 112.116 117.854 -5.738 RESID 17 (Y): HA 4.751 4.751 4.366 0.385 RESID 17 (Y): CA 59.040 59.040 60.886 -1.846 RESID 17 (Y): CB 39.060 39.060 37.262 1.798 RESID 17 (Y): H 8.000 8.000 8.106 -0.106 RESID 18 (V): N 114.241 114.241 120.834 -6.593 RESID 18 (V): HA 4.220 4.220 3.404 0.816 RESID 18 (V): CA 63.520 63.520 66.587 -3.067 RESID 18 (V): CB 31.128 31.128 31.341 -0.213 RESID 18 (V): H 7.600 7.600 6.848 0.752 RESID 19 (D): N 123.272 123.272 120.009 3.263 RESID 19 (D): HA 4.523 4.523 4.369 0.154 RESID 19 (D): CA 56.445 56.445 57.693 -1.248 RESID 19 (D): CB 38.700 38.700 40.907 -2.207 RESID 19 (D): H 8.890 8.890 8.203 0.687 RESID 20 (A): N 118.491 118.491 122.728 -4.237 RESID 20 (A): HA 4.230 4.230 4.311 -0.081 RESID 20 (A): CA 54.100 54.100 55.232 -1.132 RESID 20 (A): CB 18.760 18.760 19.070 -0.310 RESID 20 (A): H 6.630 6.630 7.423 -0.793 RESID 21 (V): N 116.897 116.897 116.904 -0.007 RESID 21 (V): HA 3.664 3.664 3.401 0.263 RESID 21 (V): CA 66.200 66.200 65.503 0.697 RESID 21 (V): CB 30.460 30.460 31.343 -0.883 RESID 21 (V): H 7.410 7.410 7.755 -0.345 RESID 22 (K): N 121.147 121.147 120.027 1.120 RESID 22 (K): HA 4.222 4.222 4.004 0.218 RESID 22 (K): CA 59.300 59.300 59.234 0.066 RESID 22 (K): CB 31.100 31.100 31.945 -0.845 RESID 22 (K): H 8.180 8.180 8.228 -0.048 RESID 23 (D): N 121.278 121.278 118.622 2.656 RESID 23 (D): HA 4.566 4.566 4.515 0.051 RESID 23 (D): CA 56.300 56.300 56.983 -0.683 RESID 23 (D): CB 38.800 38.800 40.547 -1.747 RESID 23 (D): H 8.860 8.860 7.623 1.237 RESID 24 (S): N 118.491 118.491 115.179 3.312 RESID 24 (S): HA 4.132 4.132 3.893 0.239 RESID 24 (S): CA 61.600 61.600 60.855 0.745 RESID 24 (S): CB 62.442 62.442 62.075 0.367 RESID 24 (S): H 7.950 7.950 8.012 -0.062 RESID 25 (G): N 108.377 108.377 110.823 -2.446 RESID 25 (G): CA 44.400 44.400 46.656 -2.256 RESID 25 (G): H 7.560 7.560 7.655 -0.095 RESID 26 (R): N 124.240 124.240 121.634 2.606 RESID 26 (R): HA 4.303 4.303 4.146 0.157 RESID 26 (R): CA 54.000 54.000 58.540 -4.540 RESID 26 (R): CB 28.240 28.240 29.862 -1.622 RESID 26 (R): H 8.200 8.200 7.730 0.470 RESID 27 (D): N 121.678 121.678 118.718 2.960 RESID 27 (D): HA 4.211 4.211 4.550 -0.339 RESID 27 (D): CA 58.380 58.380 57.138 1.242 RESID 27 (D): CB 40.400 40.400 41.659 -1.259 RESID 27 (D): H 7.880 7.880 7.697 0.183 RESID 28 (Y): N 121.440 121.440 122.036 -0.596 RESID 28 (Y): HA 4.480 4.480 4.602 -0.122 RESID 28 (Y): CA 57.800 57.800 60.265 -2.465 RESID 28 (Y): CB 38.322 38.322 38.634 -0.312 RESID 28 (Y): H 8.020 8.020 8.291 -0.271 RESID 29 (V): N 123.272 123.272 118.335 4.937 RESID 29 (V): HA 4.040 4.040 3.525 0.515 RESID 29 (V): CA 66.400 66.400 64.767 1.633 RESID 29 (V): CB 30.500 30.500 31.014 -0.514 RESID 29 (V): H 8.280 8.280 8.170 0.110 RESID 30 (S): N 117.429 117.429 116.359 1.070 RESID 30 (S): HA 4.000 4.000 4.044 -0.044 RESID 30 (S): CA 61.070 61.070 61.582 -0.512 RESID 30 (S): CB 62.000 62.000 62.863 -0.863 RESID 30 (S): H 8.930 8.930 7.544 1.386 RESID 31 (Q): N 121.147 121.147 121.432 -0.285 RESID 31 (Q): HA 4.136 4.136 4.060 0.076 RESID 31 (Q): CA 58.210 58.210 58.484 -0.274 RESID 31 (Q): CB 27.600 27.600 28.376 -0.776 RESID 31 (Q): H 7.740 7.740 7.521 0.219 RESID 32 (F): N 117.429 117.429 119.643 -2.214 RESID 32 (F): HA 4.020 4.020 4.101 -0.081 RESID 32 (F): CA 60.600 60.600 60.780 -0.180 RESID 32 (F): CB 36.896 36.896 38.569 -1.673 RESID 32 (F): H 7.200 7.200 7.651 -0.451 RESID 33 (E): N 122.210 122.210 118.085 4.125 RESID 33 (E): HA 4.769 4.769 3.539 1.230 RESID 33 (E): CA 59.220 59.220 58.886 0.334 RESID 33 (E): CB 29.240 29.240 29.071 0.169 RESID 33 (E): H 8.160 8.160 7.574 0.586 RESID 34 (S): N 109.991 109.991 113.369 -3.378 RESID 34 (S): HA 4.309 4.309 4.242 0.067 RESID 34 (S): CA 58.240 58.240 60.586 -2.345 RESID 34 (S): CB 63.260 63.260 62.909 0.351 RESID 34 (S): H 7.890 7.890 7.322 0.568 RESID 35 (S): N 120.085 120.085 118.921 1.164 RESID 35 (S): HA 4.354 4.354 4.004 0.350 RESID 35 (S): CA 58.100 58.100 62.233 -4.133 RESID 35 (S): CB 64.398 64.398 63.064 1.334 RESID 35 (S): H 7.420 7.420 8.099 -0.679 RESID 36 (S): N 116.130 116.130 118.205 -2.075 RESID 36 (S): HA 4.350 4.350 4.046 0.304 RESID 36 (S): CA 58.600 58.600 61.841 -3.241 RESID 36 (S): CB 63.370 63.370 62.789 0.581 RESID 36 (S): H 8.100 8.100 7.496 0.604 RESID 37 (L): N 121.678 121.678 121.624 0.054 RESID 37 (L): HA 4.222 4.222 4.046 0.176 RESID 37 (L): CA 56.400 56.400 57.074 -0.674 RESID 37 (L): CB 41.200 41.200 41.781 -0.581 RESID 37 (L): H 8.290 8.290 7.385 0.905 RESID 38 (G): N 108.400 108.400 104.606 3.794 RESID 38 (G): CA 46.220 46.220 46.449 -0.229 RESID 38 (G): H 7.280 7.280 8.088 -0.808 RESID 39 (Q): N 120.920 120.920 122.525 -1.605 RESID 39 (Q): HA 4.092 4.092 3.940 0.152 RESID 39 (Q): CA 57.423 57.423 58.711 -1.288 RESID 39 (Q): CB 28.847 28.847 28.341 0.506 RESID 39 (Q): H 8.360 8.360 7.900 0.460 RESID 40 (Q): N 118.648 118.648 119.036 -0.388 RESID 40 (Q): HA 4.040 4.040 4.039 0.001 RESID 40 (Q): CA 57.471 57.471 58.548 -1.077 RESID 40 (Q): CB 28.777 28.777 28.365 0.412 RESID 40 (Q): H 7.630 7.630 7.662 -0.032 RESID 41 (L): N 116.800 116.800 121.804 -5.004 RESID 41 (L): HA 4.222 4.222 3.954 0.268 RESID 41 (L): CA 55.400 55.400 58.129 -2.729 RESID 41 (L): CB 41.754 41.754 41.978 -0.224 RESID 41 (L): H 8.010 8.010 7.830 0.180 RESID 42 (N): N 115.840 115.840 117.318 -1.478 RESID 42 (N): HA 4.485 4.485 4.396 0.089 RESID 42 (N): CA 53.500 53.500 56.271 -2.771 RESID 42 (N): CB 37.000 37.000 38.686 -1.686 RESID 42 (N): H 7.840 7.840 7.766 0.074 RESID 43 (L): N 118.490 118.490 120.046 -1.556 RESID 43 (L): HA 4.480 4.480 4.095 0.385 RESID 43 (L): CA 55.502 55.502 57.410 -1.908 RESID 43 (L): CB 41.200 41.200 41.310 -0.110 RESID 43 (L): H 9.670 9.670 8.011 1.659 RESID 44 (N): N 119.553 119.553 117.075 2.478 RESID 44 (N): HA 4.520 4.520 4.610 -0.090 RESID 44 (N): CA 52.770 52.770 56.129 -3.359 RESID 44 (N): CB 36.200 36.200 38.506 -2.306 RESID 44 (N): H 8.950 8.950 8.090 0.860 RESID 45 (L): N 119.553 119.553 118.182 1.371 RESID 45 (L): HA 4.048 4.048 4.230 -0.182 RESID 45 (L): CA 55.569 55.569 57.820 -2.251 RESID 45 (L): CB 41.250 41.250 41.677 -0.427 RESID 45 (L): H 8.970 8.970 7.656 1.314 RESID 46 (L): N 116.900 116.900 119.746 -2.846 RESID 46 (L): HA 4.351 4.351 4.182 0.169 RESID 46 (L): CA 54.684 54.684 57.883 -3.199 RESID 46 (L): CB 39.800 39.800 42.239 -2.439 RESID 46 (L): H 8.450 8.450 7.342 1.108 RESID 47 (E): N 122.741 122.741 118.487 4.254 RESID 47 (E): HA 4.018 4.018 4.058 -0.040 RESID 47 (E): CA 58.280 58.280 59.556 -1.276 RESID 47 (E): CB 28.800 28.800 29.238 -0.438 RESID 47 (E): H 7.490 7.490 8.038 -0.548 RESID 48 (N): N 117.200 117.200 118.533 -1.333 RESID 48 (N): HA 4.300 4.300 4.579 -0.279 RESID 48 (N): CA 53.550 53.550 56.071 -2.521 RESID 48 (N): CB 38.490 38.490 38.618 -0.128 RESID 48 (N): H 8.450 8.450 8.459 -0.009 RESID 49 (W): N 119.320 119.320 119.492 -0.172 RESID 49 (W): HA 4.300 4.300 4.561 -0.261 RESID 49 (W): CA 56.200 56.200 58.928 -2.728 RESID 49 (W): CB 27.800 27.800 29.917 -2.117 RESID 49 (W): H 8.050 8.050 7.533 0.517 RESID 50 (D): N 124.860 124.860 118.406 6.454 RESID 50 (D): HA 4.690 4.690 4.453 0.237 RESID 50 (D): CA 54.180 54.180 56.068 -1.888 RESID 50 (D): CB 40.318 40.318 42.310 -1.992 RESID 50 (D): H 8.470 8.470 7.780 0.690 RESID 51 (T): N 114.240 114.240 113.227 1.013 RESID 51 (T): HA 4.250 4.250 4.471 -0.221 RESID 51 (T): CA 61.800 61.800 63.072 -1.272 RESID 51 (T): CB 69.000 69.000 71.455 -2.455 RESID 51 (T): H 7.920 7.920 8.350 -0.430 RESID 52 (L): N 124.335 124.335 120.202 4.133 RESID 52 (L): HA 4.261 4.261 4.760 -0.499 RESID 52 (L): CA 54.800 54.800 53.838 0.962 RESID 52 (L): CB 41.200 41.200 44.042 -2.842 RESID 52 (L): H 8.000 8.000 7.856 0.144 RESID 53 (G): N 109.991 109.991 110.504 -0.513 RESID 53 (G): CA 44.700 44.700 46.496 -1.796 RESID 53 (G): H 8.450 8.450 8.739 -0.289 RESID 54 (S): N 113.710 113.710 116.249 -2.539 RESID 54 (S): HA 4.480 4.480 4.297 0.183 RESID 54 (S): CA 57.300 57.300 59.454 -2.154 RESID 54 (S): CB 63.100 63.100 63.670 -0.570 RESID 54 (S): H 8.060 8.060 8.069 -0.009 RESID 55 (T): N 116.897 116.897 116.123 0.774 RESID 55 (T): HA 4.044 4.044 4.638 -0.594 RESID 55 (T): CA 61.700 61.700 60.992 0.708 RESID 55 (T): CB 69.800 69.800 70.969 -1.169 RESID 55 (T): H 8.210 8.210 7.833 0.377 RESID 56 (V): N 123.300 123.300 115.100 8.200 RESID 56 (V): HA 3.793 3.793 4.400 -0.607 RESID 56 (V): CA 66.384 66.384 62.818 3.567 RESID 56 (V): CB 30.268 30.268 31.905 -1.637 RESID 56 (V): H 8.280 8.280 8.086 0.194 RESID 57 (S): N 117.429 117.429 117.072 0.357 RESID 57 (S): HA 4.136 4.136 4.508 -0.372 RESID 57 (S): CA 61.100 61.100 59.793 1.307 RESID 57 (S): CB 62.800 62.800 63.257 -0.457 RESID 57 (S): H 7.850 7.850 8.336 -0.486 RESID 58 (Q): N 128.580 128.580 117.218 11.362 RESID 58 (Q): HA 4.260 4.260 4.422 -0.162 RESID 58 (Q): CA 56.642 56.642 56.514 0.128 RESID 58 (Q): CB 29.023 29.023 28.789 0.234 RESID 58 (Q): H 7.990 7.990 8.045 -0.055 RESID 59 (L): N 122.210 122.210 119.968 2.242 RESID 59 (L): HA 4.310 4.310 3.914 0.396 RESID 59 (L): CA 55.300 55.300 58.592 -3.292 RESID 59 (L): CB 41.160 41.160 40.814 0.346 RESID 59 (L): H 8.050 8.050 8.092 -0.042 RESID 60 (Q): N 120.085 120.085 118.972 1.113 RESID 60 (Q): HA 4.222 4.222 4.196 0.026 RESID 60 (Q): CA 55.960 55.960 58.806 -2.846 RESID 60 (Q): CB 27.900 27.900 27.675 0.225 RESID 60 (Q): H 8.210 8.210 8.598 -0.388 RESID 61 (E): N 120.920 120.920 118.305 2.615 RESID 61 (E): HA 4.216 4.216 3.985 0.231 RESID 61 (E): CA 56.900 56.900 59.464 -2.564 RESID 61 (E): CB 28.500 28.500 29.282 -0.782 RESID 61 (E): H 8.590 8.590 8.689 -0.099 RESID 62 (R): N 118.833 118.833 117.910 0.923 RESID 62 (R): HA 4.161 4.161 4.215 -0.054 RESID 62 (R): CA 58.030 58.030 57.888 0.142 RESID 62 (R): CB 29.400 29.400 30.294 -0.894 RESID 62 (R): H 7.680 7.680 8.271 -0.591 RESID 63 (L): N 118.790 118.790 120.637 -1.847 RESID 63 (L): HA 4.100 4.100 4.048 0.052 RESID 63 (L): CA 56.360 56.360 57.504 -1.144 RESID 63 (L): CB 41.130 41.130 41.340 -0.210 RESID 63 (L): H 8.320 8.320 7.739 0.581 RESID 64 (G): N 104.679 104.679 108.068 -3.389 RESID 64 (G): CA 44.145 44.145 48.015 -3.870 RESID 64 (G): H 7.220 7.220 8.351 -1.131 RESID 65 (P): CA 62.817 62.817 64.767 -1.950 RESID 65 (P): CB 31.290 31.290 31.391 -0.101 RESID 66 (L): N 124.866 124.866 120.853 4.013 RESID 66 (L): HA 4.609 4.609 4.134 0.475 RESID 66 (L): CA 52.900 52.900 58.535 -5.635 RESID 66 (L): CB 43.200 43.200 40.977 2.223 RESID 66 (L): H 8.550 8.550 7.954 0.596 RESID 67 (T): N 112.116 112.116 113.006 -0.890 RESID 67 (T): HA 4.824 4.824 4.360 0.464 RESID 67 (T): CA 59.240 59.240 66.141 -6.901 RESID 67 (T): CB 71.550 71.550 68.938 2.612 RESID 67 (T): H 7.650 7.650 7.802 -0.152 RESID 68 (R): N 120.085 120.085 119.763 0.322 RESID 68 (R): HA 4.230 4.230 3.968 0.262 RESID 68 (R): CA 58.600 58.600 59.259 -0.659 RESID 68 (R): CB 28.900 28.900 30.061 -1.161 RESID 68 (R): H 8.950 8.950 7.488 1.462 RESID 69 (D): N 116.366 116.366 120.052 -3.686 RESID 69 (D): HA 4.249 4.249 4.344 -0.095 RESID 69 (D): CA 56.100 56.100 58.392 -2.292 RESID 69 (D): CB 39.550 39.550 40.627 -1.077 RESID 69 (D): H 8.100 8.100 7.809 0.291 RESID 70 (F): N 119.553 119.553 118.771 0.782 RESID 70 (F): HA 4.090 4.090 4.022 0.068 RESID 70 (F): CA 60.700 60.700 59.373 1.327 RESID 70 (F): CB 38.100 38.100 37.792 0.307 RESID 70 (F): H 7.420 7.420 7.186 0.234 RESID 71 (W): N 120.085 120.085 122.377 -2.292 RESID 71 (W): HA 4.044 4.044 3.270 0.774 RESID 71 (W): CA 58.100 58.100 61.639 -3.538 RESID 71 (W): CB 28.100 28.100 28.757 -0.657 RESID 71 (W): H 6.950 6.950 7.075 -0.125 RESID 72 (D): N 121.450 121.450 118.677 2.773 RESID 72 (D): HA 4.310 4.310 3.691 0.619 RESID 72 (D): CA 55.350 55.350 56.163 -0.813 RESID 72 (D): CB 40.000 40.000 40.427 -0.427 RESID 72 (D): H 8.350 8.350 7.749 0.601 RESID 73 (N): N 117.200 117.200 118.442 -1.242 RESID 73 (N): HA 4.220 4.220 4.384 -0.164 RESID 73 (N): CA 54.500 54.500 56.558 -2.058 RESID 73 (N): CB 40.000 40.000 38.919 1.081 RESID 73 (N): H 7.700 7.700 7.651 0.049 RESID 74 (L): N 123.600 123.600 120.335 3.265 RESID 74 (L): HA 4.350 4.350 4.361 -0.011 RESID 74 (L): CA 54.700 54.700 57.866 -3.166 RESID 74 (L): CB 41.400 41.400 42.249 -0.849 RESID 74 (L): H 8.330 8.330 8.428 -0.098 RESID 75 (E): N 121.400 121.400 120.443 0.957 RESID 75 (E): HA 4.000 4.000 3.726 0.274 RESID 75 (E): CA 58.200 58.200 59.501 -1.301 RESID 75 (E): CB 28.400 28.400 29.076 -0.676 RESID 75 (E): H 8.600 8.600 8.262 0.338 RESID 76 (K): N 118.000 118.000 118.920 -0.920 RESID 76 (K): HA 4.117 4.117 4.131 -0.014 RESID 76 (K): CA 58.400 58.400 58.818 -0.418 RESID 76 (K): CB 32.480 32.480 32.442 0.038 RESID 76 (K): H 7.690 7.690 7.337 0.353 RESID 77 (E): N 115.835 115.835 119.114 -3.279 RESID 77 (E): HA 4.310 4.310 3.956 0.354 RESID 77 (E): CA 54.785 54.785 60.142 -5.357 RESID 77 (E): CB 28.355 28.355 29.388 -1.033 RESID 77 (E): H 8.290 8.290 7.798 0.492 RESID 78 (T): N 120.300 120.300 112.346 7.954 RESID 78 (T): HA 4.410 4.410 3.876 0.534 RESID 78 (T): CA 68.100 68.100 66.428 1.672 RESID 78 (T): CB 69.451 69.451 68.644 0.806 RESID 78 (T): H 7.490 7.490 8.244 -0.754 RESID 79 (D): N 120.085 120.085 121.846 -1.761 RESID 79 (D): HA 4.480 4.480 4.359 0.121 RESID 79 (D): CA 57.426 57.426 56.958 0.468 RESID 79 (D): CB 39.240 39.240 40.625 -1.385 RESID 79 (D): H 8.880 8.880 7.749 1.131 RESID 80 (W): N 123.803 123.803 122.043 1.760 RESID 80 (W): HA 4.280 4.280 4.355 -0.075 RESID 80 (W): CA 60.660 60.660 61.588 -0.928 RESID 80 (W): CB 27.000 27.000 30.419 -3.419 RESID 80 (W): H 7.760 7.760 7.912 -0.152 RESID 81 (V): N 118.790 118.790 117.427 1.363 RESID 81 (V): HA 4.280 4.280 3.852 0.428 RESID 81 (V): CA 61.200 61.200 66.289 -5.089 RESID 81 (V): CB 29.900 29.900 31.697 -1.797 RESID 81 (V): H 8.160 8.160 8.927 -0.767 RESID 82 (R): N 119.190 119.190 119.954 -0.764 RESID 82 (R): HA 4.480 4.480 3.951 0.529 RESID 82 (R): CA 58.400 58.400 59.416 -1.016 RESID 82 (R): CB 29.800 29.800 30.072 -0.272 RESID 82 (R): H 7.100 7.100 8.450 -1.350 RESID 83 (Q): N 117.960 117.960 118.301 -0.341 RESID 83 (Q): HA 4.222 4.222 3.948 0.274 RESID 83 (Q): CA 55.600 55.600 58.478 -2.878 RESID 83 (Q): CB 28.550 28.550 28.196 0.354 RESID 83 (Q): H 8.050 8.050 7.734 0.316 RESID 84 (E): N 119.022 119.022 118.370 0.652 RESID 84 (E): HA 4.100 4.100 3.927 0.173 RESID 84 (E): CA 57.300 57.300 58.132 -0.832 RESID 84 (E): CB 28.600 28.600 29.089 -0.489 RESID 84 (E): H 7.920 7.920 8.354 -0.434 RESID 85 (M): N 117.565 117.565 120.729 -3.164 RESID 85 (M): HA 4.265 4.265 3.964 0.301 RESID 85 (M): CA 55.020 55.020 59.099 -4.079 RESID 85 (M): CB 33.000 33.000 32.137 0.863 RESID 85 (M): H 8.230 8.230 7.851 0.379 RESID 86 (N): N 119.022 119.022 116.547 2.475 RESID 86 (N): HA 4.570 4.570 4.507 0.063 RESID 86 (N): CA 56.000 56.000 55.564 0.436 RESID 86 (N): CB 37.700 37.700 38.457 -0.757 RESID 86 (N): H 8.600 8.600 7.705 0.895 RESID 87 (K): N 120.273 120.273 120.571 -0.298 RESID 87 (K): HA 4.100 4.100 3.900 0.200 RESID 87 (K): CA 59.000 59.000 59.908 -0.908 RESID 87 (K): CB 30.900 30.900 32.122 -1.222 RESID 87 (K): H 7.220 7.220 7.565 -0.345 RESID 88 (D): N 121.147 121.147 119.348 1.799 RESID 88 (D): HA 4.480 4.480 4.391 0.089 RESID 88 (D): CA 56.840 56.840 57.348 -0.508 RESID 88 (D): CB 39.450 39.450 40.557 -1.107 RESID 88 (D): H 7.390 7.390 8.150 -0.760 RESID 89 (L): N 122.741 122.741 120.185 2.556 RESID 89 (L): HA 4.470 4.470 3.921 0.549 RESID 89 (L): CA 57.000 57.000 58.717 -1.717 RESID 89 (L): CB 41.000 41.000 42.232 -1.232 RESID 89 (L): H 8.910 8.910 7.422 1.488 RESID 90 (E): N 119.553 119.553 117.487 2.066 RESID 90 (E): HA 4.050 4.050 4.124 -0.074 RESID 90 (E): CA 59.100 59.100 58.510 0.590 RESID 90 (E): CB 28.556 28.556 29.723 -1.167 RESID 90 (E): H 8.260 8.260 7.738 0.522 RESID 91 (E): N 119.190 119.190 120.179 -0.989 RESID 91 (E): HA 4.136 4.136 4.125 0.011 RESID 91 (E): CA 58.600 58.600 59.289 -0.689 RESID 91 (E): CB 28.600 28.600 29.984 -1.384 RESID 91 (E): H 7.470 7.470 8.162 -0.692 RESID 92 (V): N 122.230 122.230 115.733 6.497 RESID 92 (V): HA 3.837 3.837 3.887 -0.050 RESID 92 (V): CA 65.900 65.900 66.350 -0.450 RESID 92 (V): CB 29.200 29.200 32.004 -2.804 RESID 92 (V): H 8.420 8.420 8.279 0.141 RESID 93 (K): N 121.300 121.300 118.776 2.524 RESID 93 (K): HA 3.836 3.836 4.162 -0.326 RESID 93 (K): CA 59.900 59.900 58.792 1.108 RESID 93 (K): CB 31.277 31.277 31.872 -0.595 RESID 93 (K): H 9.000 9.000 7.698 1.302 RESID 94 (Q): N 116.900 116.900 115.742 1.158 RESID 94 (Q): HA 4.094 4.094 4.346 -0.252 RESID 94 (Q): CA 57.731 57.731 57.700 0.031 RESID 94 (Q): CB 27.700 27.700 28.490 -0.790 RESID 94 (Q): H 7.320 7.320 7.720 -0.400 RESID 95 (K): N 119.190 119.190 119.479 -0.289 RESID 95 (K): HA 4.137 4.137 4.254 -0.117 RESID 95 (K): CA 57.700 57.700 58.049 -0.349 RESID 95 (K): CB 31.800 31.800 33.268 -1.468 RESID 95 (K): H 7.590 7.590 7.680 -0.090 RESID 96 (V): N 111.000 111.000 116.165 -5.165 RESID 96 (V): HA 4.138 4.138 3.718 0.420 RESID 96 (V): CA 61.600 61.600 66.014 -4.415 RESID 96 (V): CB 31.500 31.500 31.624 -0.124 RESID 96 (V): H 7.960 7.960 7.656 0.304 RESID 97 (Q): N 122.210 122.210 119.342 2.868 RESID 97 (Q): HA 4.030 4.030 4.028 0.002 RESID 97 (Q): CA 59.226 59.226 58.406 0.820 RESID 97 (Q): CB 24.578 24.578 26.274 -1.696 RESID 97 (Q): H 7.380 7.380 8.143 -0.763 RESID 98 (P): CA 65.400 65.400 63.036 2.364 RESID 98 (P): CB 30.336 30.336 31.846 -1.510 RESID 99 (Y): N 116.900 116.900 113.857 3.043 RESID 99 (Y): HA 4.480 4.480 4.169 0.311 RESID 99 (Y): CA 58.446 58.446 57.812 0.634 RESID 99 (Y): CB 36.344 36.344 34.794 1.550 RESID 99 (Y): H 7.100 7.100 7.255 -0.155 RESID 100 (L): N 123.270 123.270 121.696 1.574 RESID 100 (L): HA 3.964 3.964 4.531 -0.567 RESID 100 (L): CA 57.300 57.300 53.276 4.024 RESID 100 (L): CB 40.950 40.950 43.622 -2.672 RESID 100 (L): H 7.500 7.500 7.659 -0.159 RESID 101 (D): N 119.500 119.500 120.130 -0.630 RESID 101 (D): HA 3.810 3.810 4.822 -1.012 RESID 101 (D): CA 58.200 58.200 54.100 4.100 RESID 101 (D): CB 39.100 39.100 40.455 -1.355 RESID 101 (D): H 8.450 8.450 8.425 0.025 RESID 102 (E): N 121.221 121.221 120.691 0.530 RESID 102 (E): HA 4.222 4.222 3.934 0.288 RESID 102 (E): CA 59.200 59.200 59.806 -0.606 RESID 102 (E): CB 31.100 31.100 29.380 1.720 RESID 102 (E): H 8.190 8.190 8.449 -0.259 RESID 103 (F): N 124.065 124.065 118.031 6.034 RESID 103 (F): HA 4.520 4.520 4.205 0.315 RESID 103 (F): CA 57.183 57.183 61.048 -3.865 RESID 103 (F): CB 38.608 38.608 37.507 1.101 RESID 103 (F): H 8.170 8.170 7.515 0.655 RESID 104 (Q): N 123.272 123.272 118.849 4.423 RESID 104 (Q): HA 4.222 4.222 4.098 0.124 RESID 104 (Q): CA 55.460 55.460 58.688 -3.228 RESID 104 (Q): CB 29.200 29.200 28.387 0.813 RESID 104 (Q): H 8.030 8.030 8.572 -0.542 RESID 105 (K): N 119.600 119.600 120.580 -0.980 RESID 105 (K): HA 4.136 4.136 4.078 0.058 RESID 105 (K): CA 57.830 57.830 59.610 -1.780 RESID 105 (K): CB 32.220 32.220 32.476 -0.256 RESID 105 (K): H 7.800 7.800 8.402 -0.602 RESID 106 (K): N 117.960 117.960 120.673 -2.713 RESID 106 (K): HA 4.093 4.093 4.090 0.003 RESID 106 (K): CA 57.860 57.860 59.181 -1.321 RESID 106 (K): CB 32.080 32.080 31.862 0.218 RESID 106 (K): H 7.740 7.740 8.120 -0.380 RESID 107 (W): N 119.320 119.320 119.970 -0.650 RESID 107 (W): HA 4.310 4.310 4.312 -0.002 RESID 107 (W): CA 54.900 54.900 60.152 -5.252 RESID 107 (W): CB 28.400 28.400 29.446 -1.046 RESID 107 (W): H 8.390 8.390 7.691 0.699 RESID 108 (K): N 120.390 120.390 119.594 0.796 RESID 108 (K): HA 4.350 4.350 3.761 0.589 RESID 108 (K): CA 58.170 58.170 58.532 -0.362 RESID 108 (K): CB 30.250 30.250 31.924 -1.674 RESID 108 (K): H 7.420 7.420 7.827 -0.407 RESID 109 (E): N 120.220 120.220 120.257 -0.037 RESID 109 (E): HA 3.922 3.922 3.997 -0.075 RESID 109 (E): CA 58.230 58.230 59.388 -1.158 RESID 109 (E): CB 29.230 29.230 29.952 -0.722 RESID 109 (E): H 7.800 7.800 7.586 0.214 RESID 110 (D): N 121.678 121.678 120.248 1.430 RESID 110 (D): HA 4.096 4.096 4.204 -0.108 RESID 110 (D): CA 57.514 57.514 57.355 0.159 RESID 110 (D): CB 40.005 40.005 40.586 -0.581 RESID 110 (D): H 8.220 8.220 8.443 -0.223 RESID 111 (V): N 123.537 123.537 117.069 6.468 RESID 111 (V): CA 66.380 66.380 66.399 -0.019 RESID 111 (V): CB 30.800 30.800 30.701 0.099 RESID 111 (V): H 9.170 9.170 7.488 1.682 RESID 112 (E): N 120.200 120.200 120.683 -0.483 RESID 112 (E): HA 4.179 4.179 3.976 0.203 RESID 112 (E): CA 58.431 58.431 59.431 -1.000 RESID 112 (E): CB 27.878 27.878 29.497 -1.619 RESID 112 (E): H 7.540 7.540 7.333 0.207 RESID 113 (L): N 120.815 120.815 118.504 2.311 RESID 113 (L): HA 4.439 4.439 3.785 0.654 RESID 113 (L): CA 53.800 53.800 57.648 -3.848 RESID 113 (L): CB 41.060 41.060 40.677 0.383 RESID 113 (L): H 7.900 7.900 7.555 0.345 RESID 114 (Y): N 120.920 120.920 120.037 0.883 RESID 114 (Y): HA 4.520 4.520 4.049 0.471 RESID 114 (Y): CA 56.942 56.942 61.690 -4.748 RESID 114 (Y): CB 37.834 37.834 38.197 -0.363 RESID 114 (Y): H 8.370 8.370 8.197 0.173 RESID 115 (R): N 118.260 118.260 117.565 0.695 RESID 115 (R): HA 4.820 4.820 3.945 0.875 RESID 115 (R): CA 55.700 55.700 59.592 -3.892 RESID 115 (R): CB 30.600 30.600 29.597 1.003 RESID 115 (R): H 7.630 7.630 7.814 -0.184 RESID 116 (Q): N 116.670 116.670 117.291 -0.621 RESID 116 (Q): HA 4.480 4.480 4.112 0.368 RESID 116 (Q): CA 57.100 57.100 58.098 -0.998 RESID 116 (Q): CB 28.060 28.060 28.310 -0.250 RESID 116 (Q): H 7.980 7.980 7.339 0.641 RESID 117 (K): N 119.200 119.200 120.131 -0.931 RESID 117 (K): HA 4.211 4.211 3.889 0.322 RESID 117 (K): CA 56.700 56.700 58.460 -1.760 RESID 117 (K): CB 32.100 32.100 31.524 0.576 RESID 117 (K): H 7.780 7.780 7.493 0.287 RESID 118 (A): N 122.740 122.740 120.233 2.507 RESID 118 (A): HA 4.179 4.179 4.042 0.137 RESID 118 (A): CA 52.100 52.100 53.653 -1.553 RESID 118 (A): CB 18.100 18.100 19.169 -1.069 RESID 118 (A): H 8.100 8.100 8.087 0.013 RESID 119 (S): N 115.840 115.840 114.863 0.977 RESID 119 (S): HA 4.210 4.210 4.885 -0.675 RESID 119 (S): CA 55.900 55.900 54.506 1.394 RESID 119 (S): CB 62.900 62.900 63.884 -0.984 RESID 119 (S): H 7.800 7.800 7.562 0.238 RESID 120 (P): CA 63.074 63.074 63.056 0.018 RESID 120 (P): CB 31.408 31.408 32.024 -0.616 RESID 121 (Q): N 120.800 120.800 127.152 -6.352 RESID 121 (Q): HA 4.350 4.350 4.064 0.286 RESID 121 (Q): CA 55.800 55.800 58.920 -3.120 RESID 121 (Q): CB 28.300 28.300 27.703 0.596 RESID 121 (Q): H 8.450 8.450 8.659 -0.209 RESID 122 (G): N 109.991 109.991 107.280 2.711 RESID 122 (G): CA 44.500 44.500 46.556 -2.056 RESID 122 (G): H 8.380 8.380 8.813 -0.433 RESID 123 (A): N 124.866 124.866 125.241 -0.375 RESID 123 (A): HA 4.280 4.280 4.370 -0.090 RESID 123 (A): CA 52.440 52.440 55.075 -2.635 RESID 123 (A): CB 18.530 18.530 18.702 -0.172 RESID 123 (A): H 8.200 8.200 8.049 0.151 RESID 124 (E): N 120.000 120.000 117.968 2.032 RESID 124 (E): HA 4.265 4.265 4.167 0.098 RESID 124 (E): CA 56.533 56.533 58.457 -1.924 RESID 124 (E): CB 29.150 29.150 29.301 -0.151 RESID 124 (E): H 8.510 8.510 7.739 0.771 RESID 125 (L): N 122.740 122.740 122.826 -0.086 RESID 125 (L): HA 4.222 4.222 4.070 0.152 RESID 125 (L): CA 55.600 55.600 58.340 -2.740 RESID 125 (L): CB 41.500 41.500 41.505 -0.005 RESID 125 (L): H 8.110 8.110 8.606 -0.496 RESID 126 (Q): N 120.616 120.616 116.542 4.074 RESID 126 (Q): HA 4.140 4.140 4.075 0.065 RESID 126 (Q): CA 56.600 56.600 58.151 -1.550 RESID 126 (Q): CB 28.200 28.200 28.411 -0.211 RESID 126 (Q): H 8.190 8.190 8.216 -0.026 RESID 127 (E): N 121.221 121.221 119.407 1.814 RESID 127 (E): HA 4.480 4.480 4.120 0.360 RESID 127 (E): CA 57.800 57.800 59.172 -1.372 RESID 127 (E): CB 28.000 28.000 29.780 -1.780 RESID 127 (E): H 8.130 8.130 7.753 0.377 RESID 128 (S): N 117.960 117.960 116.608 1.352 RESID 128 (S): HA 4.140 4.140 4.363 -0.223 RESID 128 (S): CA 57.800 57.800 61.452 -3.652 RESID 128 (S): CB 63.860 63.860 63.258 0.602 RESID 128 (S): H 8.580 8.580 8.541 0.039 RESID 129 (A): N 132.300 132.300 122.060 10.240 RESID 129 (A): CA 53.505 53.505 52.924 0.581 RESID 129 (A): CB 18.600 18.600 18.796 -0.195 RESID 129 (A): H 7.980 7.980 7.903 0.077 RESID 130 (R): N 119.553 119.553 116.936 2.617 RESID 130 (R): HA 4.274 4.274 4.538 -0.264 RESID 130 (R): CA 55.300 55.300 55.857 -0.557 RESID 130 (R): CB 31.600 31.600 30.956 0.644 RESID 130 (R): H 8.150 8.150 7.663 0.487 RESID 131 (Q): N 117.960 117.960 116.292 1.668 RESID 131 (Q): HA 4.350 4.350 4.437 -0.087 RESID 131 (Q): CA 56.066 56.066 56.225 -0.159 RESID 131 (Q): CB 29.000 29.000 30.410 -1.410 RESID 131 (Q): H 7.880 7.880 7.643 0.237 RESID 132 (K): N 121.357 121.357 117.859 3.498 RESID 132 (K): HA 4.136 4.136 3.992 0.144 RESID 132 (K): CA 56.800 56.800 59.112 -2.312 RESID 132 (K): CB 31.100 31.100 31.416 -0.316 RESID 132 (K): H 7.892 7.892 7.960 -0.068 RESID 133 (L): N 120.620 120.620 117.258 3.362 RESID 133 (L): HA 4.480 4.480 4.506 -0.026 RESID 133 (L): CA 53.900 53.900 55.559 -1.659 RESID 133 (L): CB 41.230 41.230 43.945 -2.715 RESID 133 (L): H 8.320 8.320 8.205 0.115 RESID 134 (Q): N 121.147 121.147 119.503 1.644 RESID 134 (Q): HA 4.222 4.222 4.363 -0.141 RESID 134 (Q): CA 56.146 56.146 55.226 0.920 RESID 134 (Q): CB 31.813 31.813 28.303 3.510 RESID 134 (Q): H 7.870 7.870 7.945 -0.075 RESID 135 (E): N 121.678 121.678 123.134 -1.456 RESID 135 (E): HA 4.136 4.136 4.397 -0.261 RESID 135 (E): CA 55.904 55.904 55.332 0.572 RESID 135 (E): CB 28.953 28.953 30.369 -1.416 RESID 135 (E): H 7.892 7.892 8.196 -0.304 RESID 136 (L): N 121.357 121.357 117.784 3.573 RESID 136 (L): HA 4.351 4.351 3.958 0.393 RESID 136 (L): CA 54.765 54.765 55.462 -0.697 RESID 136 (L): CB 41.823 41.823 42.297 -0.474 RESID 136 (L): H 7.962 7.962 8.308 -0.346 RESID 137 (Q): N 124.866 124.866 119.461 5.405 RESID 137 (Q): HA 4.222 4.222 4.572 -0.350 RESID 137 (Q): CA 56.300 56.300 55.149 1.151 RESID 137 (Q): CB 28.000 28.000 29.702 -1.702 RESID 137 (Q): H 7.938 7.938 8.412 -0.474 RESID 138 (G): N 111.054 111.054 111.432 -0.378 RESID 138 (G): CA 44.800 44.800 46.062 -1.262 RESID 138 (G): H 8.410 8.410 8.622 -0.212 RESID 139 (R): N 116.366 116.366 119.862 -3.496 RESID 139 (R): HA 4.230 4.230 4.325 -0.095 RESID 139 (R): CA 56.300 56.300 56.343 -0.043 RESID 139 (R): CB 28.700 28.700 30.428 -1.728 RESID 139 (R): H 8.080 8.080 7.989 0.091 RESID 140 (L): N 126.460 126.460 117.642 8.818 RESID 140 (L): HA 4.220 4.220 4.002 0.218 RESID 140 (L): CA 56.500 56.500 55.011 1.489 RESID 140 (L): CB 41.496 41.496 41.047 0.449 RESID 140 (L): H 7.740 7.740 8.070 -0.330 RESID 141 (S): N 119.190 119.190 114.053 5.137 RESID 141 (S): HA 4.390 4.390 4.366 0.024 RESID 141 (S): CA 56.384 56.384 58.644 -2.260 RESID 141 (S): CB 62.996 62.996 63.565 -0.569 RESID 141 (S): H 8.430 8.430 7.793 0.637 RESID 142 (P): CA 64.840 64.840 64.809 0.031 RESID 142 (P): CB 31.345 31.345 31.547 -0.202 RESID 143 (V): N 116.900 116.900 115.746 1.154 RESID 143 (V): HA 4.100 4.100 4.113 -0.013 RESID 143 (V): CA 63.800 63.800 63.848 -0.048 RESID 143 (V): CB 31.400 31.400 30.597 0.803 RESID 143 (V): H 7.780 7.780 7.783 -0.003 RESID 144 (A): N 125.700 125.700 122.913 2.787 RESID 144 (A): HA 4.390 4.390 3.981 0.409 RESID 144 (A): CA 54.200 54.200 55.313 -1.113 RESID 144 (A): CB 18.361 18.361 18.410 -0.049 RESID 144 (A): H 7.970 7.970 7.608 0.362 RESID 145 (E): N 120.000 120.000 118.819 1.181 RESID 145 (E): HA 3.920 3.920 3.981 -0.061 RESID 145 (E): CA 59.400 59.400 59.645 -0.245 RESID 145 (E): CB 28.400 28.400 28.780 -0.380 RESID 145 (E): H 8.600 8.600 7.982 0.618 RESID 146 (E): N 119.022 119.022 119.146 -0.124 RESID 146 (E): HA 4.050 4.050 4.064 -0.014 RESID 146 (E): CA 58.422 58.422 58.553 -0.131 RESID 146 (E): CB 28.172 28.172 28.769 -0.597 RESID 146 (E): H 8.070 8.070 8.381 -0.311 RESID 147 (F): N 117.023 117.023 120.002 -2.979 RESID 147 (F): HA 4.523 4.523 4.249 0.274 RESID 147 (F): CA 58.592 58.592 61.030 -2.438 RESID 147 (F): CB 40.344 40.344 39.100 1.244 RESID 147 (F): H 8.161 8.161 7.900 0.261 RESID 148 (R): N 120.085 120.085 120.456 -0.371 RESID 148 (R): HA 4.136 4.136 4.012 0.124 RESID 148 (R): CA 57.700 57.700 59.812 -2.111 RESID 148 (R): CB 30.400 30.400 29.960 0.440 RESID 148 (R): H 8.325 8.325 8.262 0.063 RESID 149 (D): N 118.530 118.530 119.234 -0.704 RESID 149 (D): HA 4.310 4.310 4.444 -0.134 RESID 149 (D): CA 54.600 54.600 57.373 -2.773 RESID 149 (D): CB 41.000 41.000 41.074 -0.074 RESID 149 (D): H 8.270 8.270 8.466 -0.196 RESID 150 (R): N 126.460 126.460 119.505 6.955 RESID 150 (R): HA 4.180 4.180 4.113 0.067 RESID 150 (R): CA 56.850 56.850 58.424 -1.574 RESID 150 (R): CB 30.451 30.451 29.999 0.452 RESID 150 (R): H 7.860 7.860 8.332 -0.472 RESID 152 (R): CA 55.764 55.764 59.886 -4.122 RESID 152 (R): CB 30.014 30.014 30.077 -0.063 RESID 153 (T): N 115.832 115.832 115.379 0.453 RESID 153 (T): HA 4.350 4.350 4.009 0.341 RESID 153 (T): CA 61.200 61.200 67.004 -5.804 RESID 153 (T): CB 69.400 69.400 68.625 0.775 RESID 153 (T): H 8.170 8.170 7.830 0.340 RESID 154 (H): N 129.120 129.120 122.573 6.547 RESID 154 (H): HA 4.650 4.650 4.325 0.325 RESID 154 (H): CA 56.800 56.800 58.900 -2.100 RESID 154 (H): CB 30.400 30.400 29.468 0.932 RESID 154 (H): H 7.950 7.950 8.001 -0.051 RESID 155 (V): N 120.620 120.620 118.188 2.432 RESID 155 (V): HA 4.012 4.012 3.286 0.726 RESID 155 (V): CA 62.300 62.300 66.216 -3.916 RESID 155 (V): CB 31.600 31.600 30.705 0.895 RESID 155 (V): H 7.910 7.910 7.243 0.667 RESID 156 (D): N 121.147 121.147 121.385 -0.238 RESID 156 (D): HA 4.440 4.440 4.223 0.217 RESID 156 (D): CA 57.384 57.384 57.786 -0.402 RESID 156 (D): CB 40.140 40.140 40.928 -0.788 RESID 156 (D): H 8.100 8.100 8.668 -0.568 RESID 157 (S): N 116.366 116.366 115.628 0.738 RESID 157 (S): HA 4.220 4.220 4.198 0.022 RESID 157 (S): CA 61.500 61.500 61.655 -0.155 RESID 157 (S): CB 62.500 62.500 63.195 -0.695 RESID 157 (S): H 8.700 8.700 7.735 0.965 RESID 158 (L): N 123.272 123.272 124.188 -0.916 RESID 158 (L): HA 4.520 4.520 4.414 0.106 RESID 158 (L): CA 57.140 57.140 57.992 -0.852 RESID 158 (L): CB 40.900 40.900 42.019 -1.119 RESID 158 (L): H 7.790 7.790 7.522 0.268 RESID 159 (R): N 119.553 119.553 116.883 2.670 RESID 159 (R): HA 4.530 4.530 4.116 0.414 RESID 159 (R): CA 56.800 56.800 59.035 -2.235 RESID 159 (R): CB 29.000 29.000 30.343 -1.343 RESID 159 (R): H 8.650 8.650 8.483 0.167 RESID 160 (T): N 115.304 115.304 115.830 -0.526 RESID 160 (T): HA 3.880 3.880 4.049 -0.169 RESID 160 (T): CA 65.300 65.300 66.559 -1.259 RESID 160 (T): CB 68.900 68.900 68.588 0.312 RESID 160 (T): H 8.100 8.100 8.204 -0.104 RESID 161 (Q): N 122.440 122.440 118.178 4.262 RESID 161 (Q): HA 4.220 4.220 4.364 -0.144 RESID 161 (Q): CA 56.900 56.900 58.285 -1.385 RESID 161 (Q): CB 26.160 26.160 29.139 -2.979 RESID 161 (Q): H 8.070 8.070 7.854 0.216 RESID 162 (L): N 115.398 115.398 121.485 -6.087 RESID 162 (L): HA 4.220 4.220 4.542 -0.322 RESID 162 (L): CA 56.500 56.500 55.820 0.680 RESID 162 (L): CB 41.000 41.000 41.041 -0.041 RESID 162 (L): H 7.980 7.980 7.728 0.252 RESID 163 (A): N 122.210 122.210 123.359 -1.149 RESID 163 (A): HA 4.260 4.260 4.138 0.122 RESID 163 (A): CA 56.560 56.560 56.808 -0.248 RESID 163 (A): CB 15.000 15.000 16.265 -1.265 RESID 163 (A): H 7.460 7.460 8.295 -0.835 RESID 164 (P): CA 62.800 62.800 65.522 -2.722 RESID 164 (P): CB 31.500 31.500 31.358 0.142 RESID 165 (H): N 120.080 120.080 117.695 2.385 RESID 165 (H): HA 4.390 4.390 4.344 0.046 RESID 165 (H): CA 56.000 56.000 59.910 -3.910 RESID 165 (H): CB 28.400 28.400 29.542 -1.142 RESID 165 (H): H 8.060 8.060 7.795 0.265 RESID 166 (S): N 116.366 116.366 114.587 1.779 RESID 166 (S): HA 4.300 4.300 4.049 0.251 RESID 166 (S): CA 61.200 61.200 61.363 -0.163 RESID 166 (S): CB 63.000 63.000 62.977 0.023 RESID 166 (S): H 8.040 8.040 8.330 -0.290 RESID 167 (E): N 121.678 121.678 121.239 0.439 RESID 167 (E): HA 3.922 3.922 4.092 -0.170 RESID 167 (E): CA 62.800 62.800 59.394 3.406 RESID 167 (E): CB 31.100 31.100 29.430 1.670 RESID 167 (E): H 7.760 7.760 7.635 0.125 RESID 168 (Q): N 121.147 121.147 119.812 1.335 RESID 168 (Q): HA 4.320 4.320 4.095 0.225 RESID 168 (Q): CA 55.300 55.300 59.218 -3.918 RESID 168 (Q): CB 28.200 28.200 29.093 -0.893 RESID 168 (Q): H 8.450 8.450 8.444 0.006 RESID 170 (R): CA 58.370 58.370 59.320 -0.950 RESID 170 (R): CB 28.900 28.900 30.090 -1.190 RESID 171 (E): N 117.960 117.960 119.998 -2.038 RESID 171 (E): HA 4.140 4.140 4.204 -0.064 RESID 171 (E): CA 57.300 57.300 59.397 -2.097 RESID 171 (E): CB 29.200 29.200 29.560 -0.360 RESID 171 (E): H 7.730 7.730 7.932 -0.202 RESID 172 (S): N 116.366 116.366 117.489 -1.123 RESID 172 (S): HA 4.270 4.270 4.176 0.094 RESID 172 (S): CA 58.000 58.000 62.442 -4.442 RESID 172 (S): CB 63.000 63.000 63.076 -0.076 RESID 172 (S): H 8.320 8.320 8.768 -0.448 RESID 173 (L): N 124.866 124.866 120.895 3.971 RESID 173 (L): HA 4.352 4.352 4.074 0.278 RESID 173 (L): CA 54.540 54.540 57.800 -3.260 RESID 173 (L): CB 41.400 41.400 41.544 -0.144 RESID 173 (L): H 8.260 8.260 7.823 0.437 RESID 174 (A): N 126.460 126.460 121.234 5.226 RESID 174 (A): HA 4.270 4.270 3.803 0.467 RESID 174 (A): CA 55.400 55.400 54.726 0.674 RESID 174 (A): CB 17.200 17.200 18.047 -0.847 RESID 174 (A): H 8.210 8.210 7.420 0.790 RESID 175 (Q): N 117.430 117.430 118.399 -0.969 RESID 175 (Q): HA 4.060 4.060 3.989 0.071 RESID 175 (Q): CA 58.600 58.600 58.271 0.329 RESID 175 (Q): CB 27.400 27.400 28.652 -1.252 RESID 175 (Q): H 8.450 8.450 7.937 0.513 RESID 176 (R): N 119.550 119.550 121.481 -1.931 RESID 176 (R): HA 4.180 4.180 3.868 0.312 RESID 176 (R): CA 56.900 56.900 60.015 -3.115 RESID 176 (R): CB 29.300 29.300 30.217 -0.917 RESID 176 (R): H 8.070 8.070 8.326 -0.256 RESID 177 (L): N 115.840 115.840 116.424 -0.584 RESID 177 (L): HA 4.180 4.180 3.894 0.286 RESID 177 (L): CA 56.900 56.900 57.935 -1.036 RESID 177 (L): CB 40.100 40.100 40.911 -0.811 RESID 177 (L): H 8.330 8.330 7.450 0.880 RESID 178 (A): N 121.220 121.220 121.390 -0.170 RESID 178 (A): HA 3.880 3.880 3.940 -0.060 RESID 178 (A): CA 54.600 54.600 54.743 -0.143 RESID 178 (A): CB 16.900 16.900 18.016 -1.116 RESID 178 (A): H 8.570 8.570 7.519 1.051 RESID 179 (E): N 118.490 118.490 120.140 -1.650 RESID 179 (E): HA 4.180 4.180 4.098 0.082 RESID 179 (E): CA 56.600 56.600 58.956 -2.356 RESID 179 (E): CB 29.000 29.000 29.808 -0.808 RESID 179 (E): H 7.680 7.680 8.085 -0.405 RESID 180 (L): N 117.730 117.730 118.302 -0.572 RESID 180 (L): HA 4.265 4.265 4.105 0.160 RESID 180 (L): CA 55.020 55.020 57.379 -2.359 RESID 180 (L): CB 41.100 41.100 41.688 -0.588 RESID 180 (L): H 7.680 7.680 7.636 0.044 RESID 181 (K): N 117.400 117.400 119.747 -2.347 RESID 181 (K): HA 4.480 4.480 3.921 0.559 RESID 181 (K): CA 61.900 61.900 58.528 3.372 RESID 181 (K): CB 31.800 31.800 32.769 -0.969 RESID 181 (K): H 7.510 7.510 7.922 -0.412 RESID 182 (S): N 114.010 114.010 113.319 0.691 RESID 182 (S): HA 4.350 4.350 4.214 0.136 RESID 182 (S): CA 58.000 58.000 59.053 -1.054 RESID 182 (S): CB 63.300 63.300 64.178 -0.878 RESID 182 (S): H 7.920 7.920 7.692 0.228 RESID 183 (N): N 123.040 123.040 120.318 2.722 RESID 183 (N): HA 4.310 4.310 4.650 -0.340 RESID 183 (N): CA 55.115 55.115 52.904 2.211 RESID 183 (N): CB 37.838 37.838 38.289 -0.451 RESID 183 (N): H 8.250 8.250 7.748 0.502 RESID 184 (P): CA 63.180 63.180 64.467 -1.287 RESID 184 (P): CB 31.400 31.400 32.370 -0.970 RESID 185 (T): N 114.240 114.240 109.960 4.280 RESID 185 (T): HA 4.270 4.270 4.511 -0.241 RESID 185 (T): CA 61.200 61.200 61.250 -0.050 RESID 185 (T): CB 69.100 69.100 70.951 -1.851 RESID 185 (T): H 8.150 8.150 7.659 0.491 RESID 186 (L): N 123.270 123.270 117.959 5.311 RESID 186 (L): HA 4.350 4.350 4.679 -0.329 RESID 186 (L): CA 55.000 55.000 54.727 0.273 RESID 186 (L): CB 41.000 41.000 44.633 -3.633 RESID 186 (L): H 8.430 8.430 8.014 0.416 RESID 187 (N): N 119.020 119.020 120.033 -1.013 RESID 187 (N): HA 4.530 4.530 4.970 -0.440 RESID 187 (N): CA 53.400 53.400 52.456 0.944 RESID 187 (N): CB 37.900 37.900 40.206 -2.306 RESID 187 (N): H 8.370 8.370 8.529 -0.159 RESID 188 (E): N 123.270 123.270 122.282 0.988 RESID 188 (E): HA 4.000 4.000 4.532 -0.532 RESID 188 (E): CA 61.700 61.700 56.468 5.232 RESID 188 (E): CB 32.100 32.100 30.355 1.745 RESID 188 (E): H 7.870 7.870 8.759 -0.889 RESID 189 (Y): N 122.210 122.210 124.438 -2.228 RESID 189 (Y): HA 4.440 4.440 4.696 -0.256 RESID 189 (Y): CA 57.120 57.120 58.044 -0.924 RESID 189 (Y): CB 40.000 40.000 39.087 0.913 RESID 189 (Y): H 8.590 8.590 8.671 -0.081 RESID 190 (H): N 124.866 124.866 119.330 5.536 RESID 190 (H): HA 4.780 4.780 4.219 0.561 RESID 190 (H): CA 56.000 56.000 57.088 -1.088 RESID 190 (H): CB 29.400 29.400 29.517 -0.117 RESID 190 (H): H 8.420 8.420 8.921 -0.501 RESID 191 (S): N 117.429 117.429 111.478 5.951 RESID 191 (S): HA 4.140 4.140 4.112 0.028 RESID 191 (S): CA 58.140 58.140 59.267 -1.127 RESID 191 (S): CB 63.140 63.140 62.310 0.830 RESID 191 (S): H 8.270 8.270 8.617 -0.347 RESID 192 (S): N 124.335 124.335 114.949 9.386 RESID 192 (S): HA 4.730 4.730 4.384 0.346 RESID 192 (S): CA 59.020 59.020 59.182 -0.162 RESID 192 (S): CB 63.000 63.000 63.742 -0.742 RESID 192 (S): H 8.010 8.010 7.783 0.227 RESID 193 (A): N 125.930 125.930 127.966 -2.036 RESID 193 (A): HA 4.310 4.310 4.334 -0.024 RESID 193 (A): CA 52.300 52.300 51.699 0.601 RESID 193 (A): CB 18.000 18.000 18.412 -0.412 RESID 193 (A): H 8.100 8.100 8.225 -0.125 RESID 194 (K): N 126.460 126.460 119.610 6.850 RESID 194 (K): HA 4.220 4.220 3.963 0.257 RESID 194 (K): CA 56.600 56.600 56.602 -0.002 RESID 194 (K): CB 33.000 33.000 32.985 0.015 RESID 194 (K): H 7.860 7.860 8.184 -0.324 RESID 195 (S): N 117.429 117.429 111.001 6.428 RESID 195 (S): HA 4.430 4.430 4.171 0.259 RESID 195 (S): CA 58.499 58.499 59.640 -1.141 RESID 195 (S): CB 63.129 63.129 62.112 1.017 RESID 195 (S): H 8.240 8.240 8.494 -0.254 RESID 196 (H): N 122.440 122.440 120.829 1.611 RESID 196 (H): HA 4.222 4.222 4.276 -0.054 RESID 196 (H): CA 55.743 55.743 58.754 -3.011 RESID 196 (H): CB 28.566 28.566 29.819 -1.253 RESID 196 (H): H 8.044 8.044 8.615 -0.571 RESID 197 (L): N 117.429 117.429 115.766 1.663 RESID 197 (L): HA 4.179 4.179 4.197 -0.018 RESID 197 (L): CA 54.540 54.540 57.283 -2.743 RESID 197 (L): CB 40.040 40.040 41.501 -1.461 RESID 197 (L): H 8.044 8.044 8.026 0.018 RESID 198 (K): N 117.430 117.430 120.791 -3.361 RESID 198 (K): HA 4.140 4.140 4.078 0.062 RESID 198 (K): CA 57.600 57.600 58.880 -1.280 RESID 198 (K): CB 32.000 32.000 32.242 -0.242 RESID 198 (K): H 7.510 7.510 7.581 -0.071 RESID 199 (S): N 114.315 114.315 115.884 -1.569 RESID 199 (S): HA 4.310 4.310 4.229 0.081 RESID 199 (S): CA 62.000 62.000 61.566 0.434 RESID 199 (S): CB 63.600 63.600 62.999 0.601 RESID 199 (S): H 7.930 7.930 8.087 -0.157 RESID 200 (L): N 124.335 124.335 122.042 2.293 RESID 200 (L): HA 4.260 4.260 4.240 0.020 RESID 200 (L): CA 55.200 55.200 57.834 -2.634 RESID 200 (L): CB 41.200 41.200 41.705 -0.505 RESID 200 (L): H 8.170 8.170 7.461 0.709 RESID 201 (G): N 109.990 109.990 106.133 3.857 RESID 201 (G): CA 44.700 44.700 46.995 -2.295 RESID 201 (G): H 8.290 8.290 7.659 0.631 RESID 202 (E): N 126.460 126.460 119.723 6.737 RESID 202 (E): HA 4.220 4.220 4.293 -0.073 RESID 202 (E): CA 56.600 56.600 58.141 -1.541 RESID 202 (E): CB 32.800 32.800 29.799 3.001 RESID 202 (E): H 7.750 7.750 7.777 -0.027 RESID 203 (K): CA 55.775 55.775 55.151 0.624 RESID 203 (K): CB 32.283 32.283 32.984 -0.702 RESID 204 (A): N 125.390 125.390 120.718 4.672 RESID 204 (A): HA 4.310 4.310 4.572 -0.262 RESID 204 (A): CA 52.000 52.000 50.644 1.356 RESID 204 (A): CB 18.400 18.400 20.994 -2.594 RESID 204 (A): H 8.180 8.180 7.159 1.021 RESID 205 (R): N 121.150 121.150 119.039 2.111 RESID 205 (R): HA 4.270 4.270 4.332 -0.062 RESID 205 (R): CA 56.384 56.384 55.646 0.738 RESID 205 (R): CB 29.193 29.193 30.018 -0.825 RESID 205 (R): H 8.350 8.350 8.480 -0.130 RESID 206 (P): CA 62.600 62.600 64.874 -2.274 RESID 206 (P): CB 31.400 31.400 31.899 -0.499 RESID 207 (A): N 125.400 125.400 118.516 6.884 RESID 207 (A): HA 4.308 4.308 4.256 0.052 RESID 207 (A): CA 51.700 51.700 53.768 -2.068 RESID 207 (A): CB 18.200 18.200 18.437 -0.237 RESID 207 (A): H 8.400 8.400 7.934 0.466 RESID 208 (L): N 121.680 121.680 118.213 3.467 RESID 208 (L): HA 4.480 4.480 4.282 0.198 RESID 208 (L): CA 55.100 55.100 56.212 -1.113 RESID 208 (L): CB 41.200 41.200 42.130 -0.930 RESID 208 (L): H 8.180 8.180 7.621 0.559 RESID 209 (E): N 121.147 121.147 120.140 1.007 RESID 209 (E): HA 4.180 4.180 3.885 0.295 RESID 209 (E): CA 56.477 56.477 59.874 -3.397 RESID 209 (E): CB 29.250 29.250 29.004 0.246 RESID 209 (E): H 8.380 8.380 7.802 0.578 RESID 210 (D): N 121.147 121.147 119.634 1.513 RESID 210 (D): HA 4.260 4.260 4.616 -0.356 RESID 210 (D): CA 55.000 55.000 57.055 -2.055 RESID 210 (D): CB 37.200 37.200 40.794 -3.595 RESID 210 (D): H 8.280 8.280 8.274 0.006 RESID 211 (L): N 122.210 122.210 118.978 3.232 RESID 211 (L): HA 4.220 4.220 4.203 0.017 RESID 211 (L): CA 57.400 57.400 56.644 0.756 RESID 211 (L): CB 39.430 39.430 41.482 -2.052 RESID 211 (L): H 8.640 8.640 7.546 1.094 RESID 212 (R): N 119.550 119.550 120.266 -0.716 RESID 212 (R): HA 4.220 4.220 3.940 0.280 RESID 212 (R): CA 57.400 57.400 58.892 -1.492 RESID 212 (R): CB 29.600 29.600 30.542 -0.942 RESID 212 (R): H 7.910 7.910 7.980 -0.070 RESID 213 (H): CA 56.200 56.200 56.451 -0.251 RESID 213 (H): CB 31.900 31.900 30.377 1.523 RESID 214 (S): N 116.366 116.366 116.291 0.075 RESID 214 (S): HA 4.265 4.265 4.480 -0.215 RESID 214 (S): CA 61.100 61.100 57.358 3.742 RESID 214 (S): CB 63.100 63.100 62.594 0.506 RESID 214 (S): H 8.140 8.140 6.999 1.141 RESID 215 (L): N 130.565 130.565 126.161 4.404 RESID 215 (L): HA 4.730 4.730 4.455 0.275 RESID 215 (L): CA 54.900 54.900 55.117 -0.216 RESID 215 (L): CB 42.000 42.000 45.457 -3.457 RESID 215 (L): H 7.890 7.890 8.073 -0.183 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.162 -0.864 ----- RESID 4 (Q): 4.006 0.172 ----- -1.378 0.218 -0.017 RESID 5 (S): 5.586 0.644 ----- 0.434 -0.680 -0.084 RESID 6 (Q): 1.353 ----- ----- -3.230 -0.409 0.204 RESID 7 (W): 0.491 -0.038 ----- -0.158 -0.256 -0.619 RESID 8 (D): 1.252 0.264 ----- -0.699 -1.167 0.863 RESID 9 (K): -0.182 0.019 ----- -0.677 -0.477 0.528 RESID 10 (V): 2.046 -0.426 ----- -0.960 -0.060 -0.869 RESID 11 (K): 3.004 -0.030 ----- 0.127 -0.810 0.725 RESID 12 (D): -0.723 -0.332 ----- -0.405 -1.186 0.093 RESID 13 (F): -2.328 0.410 ----- -1.722 0.675 -0.191 RESID 14 (A): -0.342 0.307 ----- -0.145 -0.831 1.623 RESID 15 (N): 4.509 0.136 ----- 0.787 0.042 1.225 RESID 16 (V): -5.051 -0.169 ----- -3.178 0.102 0.319 RESID 17 (Y): -5.738 0.385 ----- -1.846 1.798 -0.106 RESID 18 (V): -6.593 0.816 ----- -3.067 -0.213 0.752 RESID 19 (D): 3.263 0.154 ----- -1.248 -2.207 0.687 RESID 20 (A): -4.237 -0.081 ----- -1.132 -0.310 -0.793 RESID 21 (V): -0.007 0.263 ----- 0.697 -0.883 -0.345 RESID 22 (K): 1.120 0.218 ----- 0.066 -0.845 -0.048 RESID 23 (D): 2.656 0.051 ----- -0.683 -1.747 1.237 RESID 24 (S): 3.312 0.239 ----- 0.745 0.367 -0.062 RESID 25 (G): -2.446 ----- ----- -2.256 ----- -0.095 RESID 26 (R): 2.606 0.157 ----- -4.540 -1.622 0.470 RESID 27 (D): 2.960 -0.339 ----- 1.242 -1.259 0.183 RESID 28 (Y): -0.596 -0.122 ----- -2.465 -0.312 -0.271 RESID 29 (V): 4.937 0.515 ----- 1.633 -0.514 0.110 RESID 30 (S): 1.070 -0.044 ----- -0.512 -0.863 1.386 RESID 31 (Q): -0.285 0.076 ----- -0.274 -0.776 0.219 RESID 32 (F): -2.214 -0.081 ----- -0.180 -1.673 -0.451 RESID 33 (E): 4.125 1.230 ----- 0.334 0.169 0.586 RESID 34 (S): -3.378 0.067 ----- -2.345 0.351 0.568 RESID 35 (S): 1.164 0.350 ----- -4.133 1.334 -0.679 RESID 36 (S): -2.075 0.304 ----- -3.241 0.581 0.604 RESID 37 (L): 0.054 0.176 ----- -0.674 -0.581 0.905 RESID 38 (G): 3.794 ----- ----- -0.229 ----- -0.808 RESID 39 (Q): -1.605 0.152 ----- -1.288 0.506 0.460 RESID 40 (Q): -0.388 0.001 ----- -1.077 0.412 -0.032 RESID 41 (L): -5.004 0.268 ----- -2.729 -0.224 0.180 RESID 42 (N): -1.478 0.089 ----- -2.771 -1.686 0.074 RESID 43 (L): -1.556 0.385 ----- -1.908 -0.110 1.659 RESID 44 (N): 2.478 -0.090 ----- -3.359 -2.306 0.860 RESID 45 (L): 1.371 -0.182 ----- -2.251 -0.427 1.314 RESID 46 (L): -2.846 0.169 ----- -3.199 -2.439 1.108 RESID 47 (E): 4.254 -0.040 ----- -1.276 -0.438 -0.548 RESID 48 (N): -1.333 -0.279 ----- -2.521 -0.128 -0.009 RESID 49 (W): -0.172 -0.261 ----- -2.728 -2.117 0.517 RESID 50 (D): 6.454 0.237 ----- -1.888 -1.992 0.690 RESID 51 (T): 1.013 -0.221 ----- -1.272 -2.455 -0.430 RESID 52 (L): 4.133 -0.499 ----- 0.962 -2.842 0.144 RESID 53 (G): -0.513 ----- ----- -1.796 ----- -0.289 RESID 54 (S): -2.539 0.183 ----- -2.154 -0.570 -0.009 RESID 55 (T): 0.774 -0.594 ----- 0.708 -1.169 0.377 RESID 56 (V): 8.200 -0.607 ----- 3.567 -1.637 0.194 RESID 57 (S): 0.357 -0.372 ----- 1.307 -0.457 -0.486 RESID 58 (Q): 11.362 -0.162 ----- 0.128 0.234 -0.055 RESID 59 (L): 2.242 0.396 ----- -3.292 0.346 -0.042 RESID 60 (Q): 1.113 0.026 ----- -2.846 0.225 -0.388 RESID 61 (E): 2.615 0.231 ----- -2.564 -0.782 -0.099 RESID 62 (R): 0.923 -0.054 ----- 0.142 -0.894 -0.591 RESID 63 (L): -1.847 0.052 ----- -1.144 -0.210 0.581 RESID 64 (G): -3.389 ----- ----- -3.870 ----- -1.131 RESID 65 (P): ----- ----- ----- -1.950 -0.101 ----- RESID 66 (L): 4.013 0.475 ----- -5.635 2.223 0.596 RESID 67 (T): -0.890 0.464 ----- -6.901 2.612 -0.152 RESID 68 (R): 0.322 0.262 ----- -0.659 -1.161 1.462 RESID 69 (D): -3.686 -0.095 ----- -2.292 -1.077 0.291 RESID 70 (F): 0.782 0.068 ----- 1.327 0.307 0.234 RESID 71 (W): -2.292 0.774 ----- -3.538 -0.657 -0.125 RESID 72 (D): 2.773 0.619 ----- -0.813 -0.427 0.601 RESID 73 (N): -1.242 -0.164 ----- -2.058 1.081 0.049 RESID 74 (L): 3.265 -0.011 ----- -3.166 -0.849 -0.098 RESID 75 (E): 0.957 0.274 ----- -1.301 -0.676 0.338 RESID 76 (K): -0.920 -0.014 ----- -0.418 0.038 0.353 RESID 77 (E): -3.279 0.354 ----- -5.357 -1.033 0.492 RESID 78 (T): 7.954 0.534 ----- 1.672 0.806 -0.754 RESID 79 (D): -1.761 0.121 ----- 0.468 -1.385 1.131 RESID 80 (W): 1.760 -0.075 ----- -0.928 -3.419 -0.152 RESID 81 (V): 1.363 0.428 ----- -5.089 -1.797 -0.767 RESID 82 (R): -0.764 0.529 ----- -1.016 -0.272 -1.350 RESID 83 (Q): -0.341 0.274 ----- -2.878 0.354 0.316 RESID 84 (E): 0.652 0.173 ----- -0.832 -0.489 -0.434 RESID 85 (M): -3.164 0.301 ----- -4.079 0.863 0.379 RESID 86 (N): 2.475 0.063 ----- 0.436 -0.757 0.895 RESID 87 (K): -0.298 0.200 ----- -0.908 -1.222 -0.345 RESID 88 (D): 1.799 0.089 ----- -0.508 -1.107 -0.760 RESID 89 (L): 2.556 0.549 ----- -1.717 -1.232 1.488 RESID 90 (E): 2.066 -0.074 ----- 0.590 -1.167 0.522 RESID 91 (E): -0.989 0.011 ----- -0.689 -1.384 -0.692 RESID 92 (V): 6.497 -0.050 ----- -0.450 -2.804 0.141 RESID 93 (K): 2.524 -0.326 ----- 1.108 -0.595 1.302 RESID 94 (Q): 1.158 -0.252 ----- 0.031 -0.790 -0.400 RESID 95 (K): -0.289 -0.117 ----- -0.349 -1.468 -0.090 RESID 96 (V): -5.165 0.420 ----- -4.415 -0.124 0.304 RESID 97 (Q): 2.868 0.002 ----- 0.820 -1.696 -0.763 RESID 98 (P): ----- ----- ----- 2.364 -1.510 ----- RESID 99 (Y): 3.043 0.311 ----- 0.634 1.550 -0.155 RESID 100 (L): 1.574 -0.567 ----- 4.024 -2.672 -0.159 RESID 101 (D): -0.630 -1.012 ----- 4.100 -1.355 0.025 RESID 102 (E): 0.530 0.288 ----- -0.606 1.720 -0.259 RESID 103 (F): 6.034 0.315 ----- -3.865 1.101 0.655 RESID 104 (Q): 4.423 0.124 ----- -3.228 0.813 -0.542 RESID 105 (K): -0.980 0.058 ----- -1.780 -0.256 -0.602 RESID 106 (K): -2.713 0.003 ----- -1.321 0.218 -0.380 RESID 107 (W): -0.650 -0.002 ----- -5.252 -1.046 0.699 RESID 108 (K): 0.796 0.589 ----- -0.362 -1.674 -0.407 RESID 109 (E): -0.037 -0.075 ----- -1.158 -0.722 0.214 RESID 110 (D): 1.430 -0.108 ----- 0.159 -0.581 -0.223 RESID 111 (V): 6.468 ----- ----- -0.019 0.099 1.682 RESID 112 (E): -0.483 0.203 ----- -1.000 -1.619 0.207 RESID 113 (L): 2.311 0.654 ----- -3.848 0.383 0.345 RESID 114 (Y): 0.883 0.471 ----- -4.748 -0.363 0.173 RESID 115 (R): 0.695 0.875 ----- -3.892 1.003 -0.184 RESID 116 (Q): -0.621 0.368 ----- -0.998 -0.250 0.641 RESID 117 (K): -0.931 0.322 ----- -1.760 0.576 0.287 RESID 118 (A): 2.507 0.137 ----- -1.553 -1.069 0.013 RESID 119 (S): 0.977 -0.675 ----- 1.394 -0.984 0.238 RESID 120 (P): ----- ----- ----- 0.018 -0.616 ----- RESID 121 (Q): -6.352 0.286 ----- -3.120 0.596 -0.209 RESID 122 (G): 2.711 ----- ----- -2.056 ----- -0.433 RESID 123 (A): -0.375 -0.090 ----- -2.635 -0.172 0.151 RESID 124 (E): 2.032 0.098 ----- -1.924 -0.151 0.771 RESID 125 (L): -0.086 0.152 ----- -2.740 -0.005 -0.496 RESID 126 (Q): 4.074 0.065 ----- -1.550 -0.211 -0.026 RESID 127 (E): 1.814 0.360 ----- -1.372 -1.780 0.377 RESID 128 (S): 1.352 -0.223 ----- -3.652 0.602 0.039 RESID 129 (A): 10.240 ----- ----- 0.581 -0.195 0.077 RESID 130 (R): 2.617 -0.264 ----- -0.557 0.644 0.487 RESID 131 (Q): 1.668 -0.087 ----- -0.159 -1.410 0.237 RESID 132 (K): 3.498 0.144 ----- -2.312 -0.316 -0.068 RESID 133 (L): 3.362 -0.026 ----- -1.659 -2.715 0.115 RESID 134 (Q): 1.644 -0.141 ----- 0.920 3.510 -0.075 RESID 135 (E): -1.456 -0.261 ----- 0.572 -1.416 -0.304 RESID 136 (L): 3.573 0.393 ----- -0.697 -0.474 -0.346 RESID 137 (Q): 5.405 -0.350 ----- 1.151 -1.702 -0.474 RESID 138 (G): -0.378 ----- ----- -1.262 ----- -0.212 RESID 139 (R): -3.496 -0.095 ----- -0.043 -1.728 0.091 RESID 140 (L): 8.818 0.218 ----- 1.489 0.449 -0.330 RESID 141 (S): 5.137 0.024 ----- -2.260 -0.569 0.637 RESID 142 (P): ----- ----- ----- 0.031 -0.202 ----- RESID 143 (V): 1.154 -0.013 ----- -0.048 0.803 -0.003 RESID 144 (A): 2.787 0.409 ----- -1.113 -0.049 0.362 RESID 145 (E): 1.181 -0.061 ----- -0.245 -0.380 0.618 RESID 146 (E): -0.124 -0.014 ----- -0.131 -0.597 -0.311 RESID 147 (F): -2.979 0.274 ----- -2.438 1.244 0.261 RESID 148 (R): -0.371 0.124 ----- -2.111 0.440 0.063 RESID 149 (D): -0.704 -0.134 ----- -2.773 -0.074 -0.196 RESID 150 (R): 6.955 0.067 ----- -1.574 0.452 -0.472 RESID 152 (R): ----- ----- ----- -4.122 -0.063 ----- RESID 153 (T): 0.453 0.341 ----- -5.804 0.775 0.340 RESID 154 (H): 6.547 0.325 ----- -2.100 0.932 -0.051 RESID 155 (V): 2.432 0.726 ----- -3.916 0.895 0.667 RESID 156 (D): -0.238 0.217 ----- -0.402 -0.788 -0.568 RESID 157 (S): 0.738 0.022 ----- -0.155 -0.695 0.965 RESID 158 (L): -0.916 0.106 ----- -0.852 -1.119 0.268 RESID 159 (R): 2.670 0.414 ----- -2.235 -1.343 0.167 RESID 160 (T): -0.526 -0.169 ----- -1.259 0.312 -0.104 RESID 161 (Q): 4.262 -0.144 ----- -1.385 -2.979 0.216 RESID 162 (L): -6.087 -0.322 ----- 0.680 -0.041 0.252 RESID 163 (A): -1.149 0.122 ----- -0.248 -1.265 -0.835 RESID 164 (P): ----- ----- ----- -2.722 0.142 ----- RESID 165 (H): 2.385 0.046 ----- -3.910 -1.142 0.265 RESID 166 (S): 1.779 0.251 ----- -0.163 0.023 -0.290 RESID 167 (E): 0.439 -0.170 ----- 3.406 1.670 0.125 RESID 168 (Q): 1.335 0.225 ----- -3.918 -0.893 0.006 RESID 170 (R): ----- ----- ----- -0.950 -1.190 ----- RESID 171 (E): -2.038 -0.064 ----- -2.097 -0.360 -0.202 RESID 172 (S): -1.123 0.094 ----- -4.442 -0.076 -0.448 RESID 173 (L): 3.971 0.278 ----- -3.260 -0.144 0.437 RESID 174 (A): 5.226 0.467 ----- 0.674 -0.847 0.790 RESID 175 (Q): -0.969 0.071 ----- 0.329 -1.252 0.513 RESID 176 (R): -1.931 0.312 ----- -3.115 -0.917 -0.256 RESID 177 (L): -0.584 0.286 ----- -1.036 -0.811 0.880 RESID 178 (A): -0.170 -0.060 ----- -0.143 -1.116 1.051 RESID 179 (E): -1.650 0.082 ----- -2.356 -0.808 -0.405 RESID 180 (L): -0.572 0.160 ----- -2.359 -0.588 0.044 RESID 181 (K): -2.347 0.559 ----- 3.372 -0.969 -0.412 RESID 182 (S): 0.691 0.136 ----- -1.054 -0.878 0.228 RESID 183 (N): 2.722 -0.340 ----- 2.211 -0.451 0.502 RESID 184 (P): ----- ----- ----- -1.287 -0.970 ----- RESID 185 (T): 4.280 -0.241 ----- -0.050 -1.851 0.491 RESID 186 (L): 5.311 -0.329 ----- 0.273 -3.633 0.416 RESID 187 (N): -1.013 -0.440 ----- 0.944 -2.306 -0.159 RESID 188 (E): 0.988 -0.532 ----- 5.232 1.745 -0.889 RESID 189 (Y): -2.228 -0.256 ----- -0.924 0.913 -0.081 RESID 190 (H): 5.536 0.561 ----- -1.088 -0.117 -0.501 RESID 191 (S): 5.951 0.028 ----- -1.127 0.830 -0.347 RESID 192 (S): 9.386 0.346 ----- -0.162 -0.742 0.227 RESID 193 (A): -2.036 -0.024 ----- 0.601 -0.412 -0.125 RESID 194 (K): 6.850 0.257 ----- -0.002 0.015 -0.324 RESID 195 (S): 6.428 0.259 ----- -1.141 1.017 -0.254 RESID 196 (H): 1.611 -0.054 ----- -3.011 -1.253 -0.571 RESID 197 (L): 1.663 -0.018 ----- -2.743 -1.461 0.018 RESID 198 (K): -3.361 0.062 ----- -1.280 -0.242 -0.071 RESID 199 (S): -1.569 0.081 ----- 0.434 0.601 -0.157 RESID 200 (L): 2.293 0.020 ----- -2.634 -0.505 0.709 RESID 201 (G): 3.857 ----- ----- -2.295 ----- 0.631 RESID 202 (E): 6.737 -0.073 ----- -1.541 3.001 -0.027 RESID 203 (K): ----- ----- ----- 0.624 -0.702 ----- RESID 204 (A): 4.672 -0.262 ----- 1.356 -2.594 1.021 RESID 205 (R): 2.111 -0.062 ----- 0.738 -0.825 -0.130 RESID 206 (P): ----- ----- ----- -2.274 -0.499 ----- RESID 207 (A): 6.884 0.052 ----- -2.068 -0.237 0.466 RESID 208 (L): 3.467 0.198 ----- -1.113 -0.930 0.559 RESID 209 (E): 1.007 0.295 ----- -3.397 0.246 0.578 RESID 210 (D): 1.513 -0.356 ----- -2.055 -3.595 0.006 RESID 211 (L): 3.232 0.017 ----- 0.756 -2.052 1.094 RESID 212 (R): -0.716 0.280 ----- -1.492 -0.942 -0.070 RESID 213 (H): ----- ----- ----- -0.251 1.523 ----- RESID 214 (S): 0.075 -0.215 ----- 3.742 0.506 1.141 RESID 215 (L): 4.404 0.275 ----- -0.216 -3.457 -0.183 DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 200 Average Difference: -1.164 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 204 Average Difference: -0.090 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.231 ppm Count: 212 Average Difference: 1.143 +/- 1.921 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 205 Average Difference: 0.508 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 200 Average Difference: -0.131 +/- 0.557 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 120.992 0.686 RESID 2 (E): HA 4.488 4.488 4.722 -0.234 RESID 2 (E): CA 56.418 56.418 55.803 0.614 RESID 2 (E): CB 29.014 29.014 31.413 -2.399 RESID 2 (E): H 8.276 8.276 8.510 -0.234 RESID 3 (P): CA 62.923 62.923 63.595 -0.672 RESID 3 (P): CB 31.547 31.547 32.286 -0.739 RESID 4 (Q): N 121.147 121.147 123.544 -2.397 RESID 4 (Q): HA 4.349 4.349 4.577 -0.228 RESID 4 (Q): CA 55.450 55.450 56.374 -0.924 RESID 4 (Q): CB 28.854 28.854 30.032 -1.178 RESID 4 (Q): H 8.500 8.500 8.618 -0.118 RESID 5 (S): N 117.429 117.429 113.124 4.305 RESID 5 (S): HA 4.329 4.329 2.836 1.493 RESID 5 (S): CA 58.100 58.100 58.543 -0.443 RESID 5 (S): CB 63.485 63.485 62.402 1.083 RESID 5 (S): H 8.370 8.370 7.886 0.484 RESID 6 (Q): N 123.803 123.803 119.882 3.921 RESID 6 (Q): CA 56.330 56.330 57.256 -0.926 RESID 6 (Q): CB 28.800 28.800 29.076 -0.276 RESID 6 (Q): H 8.620 8.620 7.808 0.812 RESID 7 (W): N 119.022 119.022 119.916 -0.894 RESID 7 (W): HA 4.394 4.394 4.671 -0.277 RESID 7 (W): CA 59.800 59.800 58.783 1.017 RESID 7 (W): CB 27.800 27.800 28.582 -0.782 RESID 7 (W): H 7.970 7.970 6.975 0.995 RESID 8 (D): N 121.678 121.678 120.336 1.342 RESID 8 (D): HA 4.409 4.409 4.754 -0.345 RESID 8 (D): CA 56.912 56.912 57.101 -0.189 RESID 8 (D): CB 38.400 38.400 40.239 -1.839 RESID 8 (D): H 8.440 8.440 8.615 -0.175 RESID 9 (K): N 120.616 120.616 120.237 0.379 RESID 9 (K): HA 4.090 4.090 4.297 -0.207 RESID 9 (K): CA 58.277 58.277 59.349 -1.072 RESID 9 (K): CB 31.550 31.550 32.630 -1.080 RESID 9 (K): H 7.830 7.830 7.592 0.238 RESID 10 (V): N 118.491 118.491 114.707 3.784 RESID 10 (V): HA 3.830 3.830 4.308 -0.478 RESID 10 (V): CA 65.630 65.630 66.384 -0.754 RESID 10 (V): CB 31.300 31.300 31.483 -0.183 RESID 10 (V): H 7.160 7.160 7.553 -0.393 RESID 11 (K): N 122.210 122.210 118.938 3.272 RESID 11 (K): HA 3.880 3.880 3.927 -0.047 RESID 11 (K): CA 59.460 59.460 59.265 0.195 RESID 11 (K): CB 31.200 31.200 32.082 -0.882 RESID 11 (K): H 8.660 8.660 7.668 0.992 RESID 12 (D): N 119.553 119.553 120.938 -1.385 RESID 12 (D): HA 4.140 4.140 4.511 -0.371 RESID 12 (D): CA 57.381 57.381 57.299 0.082 RESID 12 (D): CB 39.800 39.800 41.014 -1.214 RESID 12 (D): H 7.790 7.790 7.603 0.187 RESID 13 (F): N 116.500 116.500 118.908 -2.408 RESID 13 (F): HA 4.690 4.690 4.254 0.436 RESID 13 (F): CA 58.662 58.662 60.285 -1.623 RESID 13 (F): CB 38.700 38.700 37.857 0.843 RESID 13 (F): H 7.680 7.680 7.756 -0.076 RESID 14 (A): N 122.209 122.209 122.571 -0.362 RESID 14 (A): HA 4.008 4.008 3.659 0.349 RESID 14 (A): CA 54.550 54.550 54.731 -0.181 RESID 14 (A): CB 17.250 17.250 18.044 -0.794 RESID 14 (A): H 8.760 8.760 7.254 1.506 RESID 15 (N): N 119.553 119.553 115.053 4.500 RESID 15 (N): HA 4.520 4.520 4.392 0.128 RESID 15 (N): CA 56.084 56.084 55.271 0.813 RESID 15 (N): CB 38.544 38.544 38.536 0.008 RESID 15 (N): H 8.930 8.930 7.645 1.285 RESID 16 (V): N 116.897 116.897 122.029 -5.132 RESID 16 (V): HA 3.590 3.590 3.659 -0.069 RESID 16 (V): CA 64.600 64.600 67.683 -3.083 RESID 16 (V): CB 31.800 31.800 31.657 0.143 RESID 16 (V): H 7.870 7.870 7.443 0.427 RESID 17 (Y): N 112.116 112.116 117.095 -4.979 RESID 17 (Y): HA 4.751 4.751 4.412 0.339 RESID 17 (Y): CA 59.040 59.040 60.411 -1.371 RESID 17 (Y): CB 39.060 39.060 37.048 2.012 RESID 17 (Y): H 8.000 8.000 8.205 -0.205 RESID 18 (V): N 114.241 114.241 121.049 -6.808 RESID 18 (V): HA 4.220 4.220 3.449 0.771 RESID 18 (V): CA 63.520 63.520 66.219 -2.699 RESID 18 (V): CB 31.128 31.128 31.351 -0.223 RESID 18 (V): H 7.600 7.600 6.842 0.758 RESID 19 (D): N 123.272 123.272 120.332 2.940 RESID 19 (D): HA 4.523 4.523 4.277 0.246 RESID 19 (D): CA 56.445 56.445 57.879 -1.434 RESID 19 (D): CB 38.700 38.700 40.705 -2.005 RESID 19 (D): H 8.890 8.890 8.182 0.708 RESID 20 (A): N 118.491 118.491 122.230 -3.739 RESID 20 (A): HA 4.230 4.230 4.139 0.091 RESID 20 (A): CA 54.100 54.100 55.437 -1.337 RESID 20 (A): CB 18.760 18.760 18.911 -0.151 RESID 20 (A): H 6.630 6.630 7.654 -1.024 RESID 21 (V): N 116.897 116.897 116.550 0.347 RESID 21 (V): HA 3.664 3.664 3.820 -0.156 RESID 21 (V): CA 66.200 66.200 65.793 0.407 RESID 21 (V): CB 30.460 30.460 31.837 -1.377 RESID 21 (V): H 7.410 7.410 7.679 -0.269 RESID 22 (K): N 121.147 121.147 119.256 1.891 RESID 22 (K): HA 4.222 4.222 4.035 0.187 RESID 22 (K): CA 59.300 59.300 58.943 0.357 RESID 22 (K): CB 31.100 31.100 31.545 -0.445 RESID 22 (K): H 8.180 8.180 8.280 -0.100 RESID 23 (D): N 121.278 121.278 119.272 2.006 RESID 23 (D): HA 4.566 4.566 4.422 0.144 RESID 23 (D): CA 56.300 56.300 57.053 -0.753 RESID 23 (D): CB 38.800 38.800 40.674 -1.874 RESID 23 (D): H 8.860 8.860 7.852 1.008 RESID 24 (S): N 118.491 118.491 115.086 3.405 RESID 24 (S): HA 4.132 4.132 4.302 -0.170 RESID 24 (S): CA 61.600 61.600 61.146 0.454 RESID 24 (S): CB 62.442 62.442 62.345 0.097 RESID 24 (S): H 7.950 7.950 7.804 0.146 RESID 25 (G): N 108.377 108.377 110.929 -2.552 RESID 25 (G): CA 44.400 44.400 46.685 -2.285 RESID 25 (G): H 7.560 7.560 7.653 -0.093 RESID 26 (R): N 124.240 124.240 121.369 2.871 RESID 26 (R): HA 4.303 4.303 4.104 0.199 RESID 26 (R): CA 54.000 54.000 58.471 -4.471 RESID 26 (R): CB 28.240 28.240 29.882 -1.642 RESID 26 (R): H 8.200 8.200 7.815 0.385 RESID 27 (D): N 121.678 121.678 117.749 3.929 RESID 27 (D): HA 4.211 4.211 4.501 -0.290 RESID 27 (D): CA 58.380 58.380 56.649 1.731 RESID 27 (D): CB 40.400 40.400 41.412 -1.012 RESID 27 (D): H 7.880 7.880 7.619 0.261 RESID 28 (Y): N 121.440 121.440 121.458 -0.018 RESID 28 (Y): HA 4.480 4.480 4.259 0.221 RESID 28 (Y): CA 57.800 57.800 60.291 -2.491 RESID 28 (Y): CB 38.322 38.322 38.682 -0.360 RESID 28 (Y): H 8.020 8.020 8.186 -0.166 RESID 29 (V): N 123.272 123.272 118.628 4.644 RESID 29 (V): HA 4.040 4.040 3.526 0.514 RESID 29 (V): CA 66.400 66.400 64.905 1.495 RESID 29 (V): CB 30.500 30.500 30.963 -0.463 RESID 29 (V): H 8.280 8.280 8.401 -0.121 RESID 30 (S): N 117.429 117.429 115.971 1.458 RESID 30 (S): HA 4.000 4.000 4.108 -0.108 RESID 30 (S): CA 61.070 61.070 61.876 -0.806 RESID 30 (S): CB 62.000 62.000 62.685 -0.685 RESID 30 (S): H 8.930 8.930 7.682 1.248 RESID 31 (Q): N 121.147 121.147 121.341 -0.194 RESID 31 (Q): HA 4.136 4.136 4.073 0.063 RESID 31 (Q): CA 58.210 58.210 58.376 -0.166 RESID 31 (Q): CB 27.600 27.600 28.450 -0.849 RESID 31 (Q): H 7.740 7.740 7.386 0.354 RESID 32 (F): N 117.429 117.429 120.074 -2.645 RESID 32 (F): HA 4.020 4.020 3.966 0.054 RESID 32 (F): CA 60.600 60.600 61.265 -0.665 RESID 32 (F): CB 36.896 36.896 38.648 -1.752 RESID 32 (F): H 7.200 7.200 7.669 -0.469 RESID 33 (E): N 122.210 122.210 118.055 4.155 RESID 33 (E): HA 4.769 4.769 3.564 1.205 RESID 33 (E): CA 59.220 59.220 58.819 0.402 RESID 33 (E): CB 29.240 29.240 28.997 0.243 RESID 33 (E): H 8.160 8.160 7.678 0.482 RESID 34 (S): N 109.991 109.991 113.540 -3.549 RESID 34 (S): HA 4.309 4.309 4.260 0.049 RESID 34 (S): CA 58.240 58.240 60.446 -2.206 RESID 34 (S): CB 63.260 63.260 62.839 0.421 RESID 34 (S): H 7.890 7.890 7.419 0.471 RESID 35 (S): N 120.085 120.085 118.693 1.392 RESID 35 (S): HA 4.354 4.354 4.103 0.251 RESID 35 (S): CA 58.100 58.100 62.030 -3.930 RESID 35 (S): CB 64.398 64.398 62.933 1.465 RESID 35 (S): H 7.420 7.420 8.173 -0.753 RESID 36 (S): N 116.130 116.130 118.645 -2.515 RESID 36 (S): HA 4.350 4.350 4.116 0.234 RESID 36 (S): CA 58.600 58.600 61.922 -3.322 RESID 36 (S): CB 63.370 63.370 62.844 0.526 RESID 36 (S): H 8.100 8.100 7.544 0.556 RESID 37 (L): N 121.678 121.678 121.561 0.117 RESID 37 (L): HA 4.222 4.222 4.091 0.131 RESID 37 (L): CA 56.400 56.400 57.051 -0.651 RESID 37 (L): CB 41.200 41.200 41.814 -0.614 RESID 37 (L): H 8.290 8.290 7.405 0.885 RESID 38 (G): N 108.400 108.400 104.659 3.741 RESID 38 (G): CA 46.220 46.220 46.504 -0.284 RESID 38 (G): H 7.280 7.280 8.095 -0.815 RESID 39 (Q): N 120.920 120.920 122.475 -1.555 RESID 39 (Q): HA 4.092 4.092 4.038 0.054 RESID 39 (Q): CA 57.423 57.423 58.835 -1.412 RESID 39 (Q): CB 28.847 28.847 28.567 0.280 RESID 39 (Q): H 8.360 8.360 7.847 0.513 RESID 40 (Q): N 118.648 118.648 118.966 -0.318 RESID 40 (Q): HA 4.040 4.040 4.079 -0.039 RESID 40 (Q): CA 57.471 57.471 58.485 -1.014 RESID 40 (Q): CB 28.777 28.777 28.448 0.329 RESID 40 (Q): H 7.630 7.630 7.687 -0.057 RESID 41 (L): N 116.800 116.800 121.870 -5.070 RESID 41 (L): HA 4.222 4.222 3.954 0.268 RESID 41 (L): CA 55.400 55.400 58.108 -2.708 RESID 41 (L): CB 41.754 41.754 41.981 -0.227 RESID 41 (L): H 8.010 8.010 7.872 0.138 RESID 42 (N): N 115.840 115.840 117.359 -1.519 RESID 42 (N): HA 4.485 4.485 4.332 0.153 RESID 42 (N): CA 53.500 53.500 56.227 -2.727 RESID 42 (N): CB 37.000 37.000 38.577 -1.577 RESID 42 (N): H 7.840 7.840 7.813 0.027 RESID 43 (L): N 118.490 118.490 120.362 -1.872 RESID 43 (L): HA 4.480 4.480 3.891 0.589 RESID 43 (L): CA 55.502 55.502 57.629 -2.127 RESID 43 (L): CB 41.200 41.200 41.169 0.031 RESID 43 (L): H 9.670 9.670 7.789 1.881 RESID 44 (N): N 119.553 119.553 117.121 2.432 RESID 44 (N): HA 4.520 4.520 4.436 0.084 RESID 44 (N): CA 52.770 52.770 56.160 -3.390 RESID 44 (N): CB 36.200 36.200 38.521 -2.321 RESID 44 (N): H 8.950 8.950 7.926 1.024 RESID 45 (L): N 119.553 119.553 118.236 1.317 RESID 45 (L): HA 4.048 4.048 4.198 -0.150 RESID 45 (L): CA 55.569 55.569 57.811 -2.242 RESID 45 (L): CB 41.250 41.250 41.575 -0.325 RESID 45 (L): H 8.970 8.970 7.635 1.335 RESID 46 (L): N 116.900 116.900 119.606 -2.706 RESID 46 (L): HA 4.351 4.351 4.139 0.212 RESID 46 (L): CA 54.684 54.684 57.825 -3.141 RESID 46 (L): CB 39.800 39.800 42.125 -2.325 RESID 46 (L): H 8.450 8.450 7.227 1.223 RESID 47 (E): N 122.741 122.741 119.348 3.393 RESID 47 (E): HA 4.018 4.018 3.929 0.089 RESID 47 (E): CA 58.280 58.280 59.847 -1.567 RESID 47 (E): CB 28.800 28.800 29.171 -0.371 RESID 47 (E): H 7.490 7.490 8.050 -0.560 RESID 48 (N): N 117.200 117.200 117.663 -0.463 RESID 48 (N): HA 4.300 4.300 4.473 -0.173 RESID 48 (N): CA 53.550 53.550 56.065 -2.514 RESID 48 (N): CB 38.490 38.490 38.454 0.036 RESID 48 (N): H 8.450 8.450 8.527 -0.077 RESID 49 (W): N 119.320 119.320 119.645 -0.325 RESID 49 (W): HA 4.300 4.300 4.544 -0.244 RESID 49 (W): CA 56.200 56.200 60.017 -3.817 RESID 49 (W): CB 27.800 27.800 29.969 -2.169 RESID 49 (W): H 8.050 8.050 7.508 0.542 RESID 50 (D): N 124.860 124.860 118.641 6.219 RESID 50 (D): HA 4.690 4.690 4.485 0.205 RESID 50 (D): CA 54.180 54.180 56.887 -2.707 RESID 50 (D): CB 40.318 40.318 41.506 -1.188 RESID 50 (D): H 8.470 8.470 7.982 0.488 RESID 51 (T): N 114.240 114.240 111.667 2.573 RESID 51 (T): HA 4.250 4.250 4.417 -0.167 RESID 51 (T): CA 61.800 61.800 61.968 -0.168 RESID 51 (T): CB 69.000 69.000 69.946 -0.946 RESID 51 (T): H 7.920 7.920 8.033 -0.113 RESID 52 (L): N 124.335 124.335 123.012 1.323 RESID 52 (L): HA 4.261 4.261 4.073 0.188 RESID 52 (L): CA 54.800 54.800 56.099 -1.299 RESID 52 (L): CB 41.200 41.200 41.812 -0.612 RESID 52 (L): H 8.000 8.000 8.050 -0.050 RESID 53 (G): N 109.991 109.991 110.321 -0.330 RESID 53 (G): CA 44.700 44.700 44.379 0.321 RESID 53 (G): H 8.450 8.450 8.305 0.145 RESID 54 (S): N 113.710 113.710 117.173 -3.463 RESID 54 (S): HA 4.480 4.480 4.540 -0.060 RESID 54 (S): CA 57.300 57.300 59.770 -2.470 RESID 54 (S): CB 63.100 63.100 63.927 -0.827 RESID 54 (S): H 8.060 8.060 8.212 -0.152 RESID 55 (T): N 116.897 116.897 113.928 2.969 RESID 55 (T): HA 4.044 4.044 4.452 -0.408 RESID 55 (T): CA 61.700 61.700 61.617 0.083 RESID 55 (T): CB 69.800 69.800 70.395 -0.595 RESID 55 (T): H 8.210 8.210 7.745 0.465 RESID 56 (V): N 123.300 123.300 117.424 5.876 RESID 56 (V): HA 3.793 3.793 4.548 -0.755 RESID 56 (V): CA 66.384 66.384 60.791 5.593 RESID 56 (V): CB 30.268 30.268 31.399 -1.131 RESID 56 (V): H 8.280 8.280 8.286 -0.006 RESID 57 (S): N 117.429 117.429 116.986 0.443 RESID 57 (S): HA 4.136 4.136 4.222 -0.086 RESID 57 (S): CA 61.100 61.100 61.094 0.006 RESID 57 (S): CB 62.800 62.800 63.240 -0.440 RESID 57 (S): H 7.850 7.850 8.676 -0.826 RESID 58 (Q): N 128.580 128.580 114.515 14.065 RESID 58 (Q): HA 4.260 4.260 4.264 -0.004 RESID 58 (Q): CA 56.642 56.642 57.153 -0.511 RESID 58 (Q): CB 29.023 29.023 28.584 0.440 RESID 58 (Q): H 7.990 7.990 8.319 -0.329 RESID 59 (L): N 122.210 122.210 119.663 2.547 RESID 59 (L): HA 4.310 4.310 4.087 0.223 RESID 59 (L): CA 55.300 55.300 59.319 -4.019 RESID 59 (L): CB 41.160 41.160 41.045 0.115 RESID 59 (L): H 8.050 8.050 8.440 -0.390 RESID 60 (Q): N 120.085 120.085 118.411 1.674 RESID 60 (Q): HA 4.222 4.222 4.095 0.127 RESID 60 (Q): CA 55.960 55.960 58.703 -2.743 RESID 60 (Q): CB 27.900 27.900 27.883 0.017 RESID 60 (Q): H 8.210 8.210 8.558 -0.348 RESID 61 (E): N 120.920 120.920 119.067 1.853 RESID 61 (E): HA 4.216 4.216 3.978 0.238 RESID 61 (E): CA 56.900 56.900 59.300 -2.400 RESID 61 (E): CB 28.500 28.500 29.389 -0.889 RESID 61 (E): H 8.590 8.590 8.476 0.114 RESID 62 (R): N 118.833 118.833 118.224 0.609 RESID 62 (R): HA 4.161 4.161 4.203 -0.042 RESID 62 (R): CA 58.030 58.030 58.381 -0.351 RESID 62 (R): CB 29.400 29.400 30.610 -1.210 RESID 62 (R): H 7.680 7.680 8.254 -0.574 RESID 63 (L): N 118.790 118.790 120.757 -1.967 RESID 63 (L): HA 4.100 4.100 4.106 -0.006 RESID 63 (L): CA 56.360 56.360 57.480 -1.120 RESID 63 (L): CB 41.130 41.130 41.370 -0.240 RESID 63 (L): H 8.320 8.320 7.782 0.538 RESID 64 (G): N 104.679 104.679 108.099 -3.420 RESID 64 (G): CA 44.145 44.145 48.061 -3.916 RESID 64 (G): H 7.220 7.220 8.337 -1.117 RESID 65 (P): CA 62.817 62.817 64.839 -2.022 RESID 65 (P): CB 31.290 31.290 31.433 -0.143 RESID 66 (L): N 124.866 124.866 120.809 4.057 RESID 66 (L): HA 4.609 4.609 4.288 0.321 RESID 66 (L): CA 52.900 52.900 58.759 -5.859 RESID 66 (L): CB 43.200 43.200 41.065 2.135 RESID 66 (L): H 8.550 8.550 8.058 0.492 RESID 67 (T): N 112.116 112.116 112.861 -0.745 RESID 67 (T): HA 4.824 4.824 4.467 0.357 RESID 67 (T): CA 59.240 59.240 66.047 -6.808 RESID 67 (T): CB 71.550 71.550 69.037 2.513 RESID 67 (T): H 7.650 7.650 7.942 -0.292 RESID 68 (R): N 120.085 120.085 120.072 0.013 RESID 68 (R): HA 4.230 4.230 4.018 0.212 RESID 68 (R): CA 58.600 58.600 58.916 -0.316 RESID 68 (R): CB 28.900 28.900 29.925 -1.025 RESID 68 (R): H 8.950 8.950 7.554 1.396 RESID 69 (D): N 116.366 116.366 120.161 -3.795 RESID 69 (D): HA 4.249 4.249 4.374 -0.125 RESID 69 (D): CA 56.100 56.100 58.369 -2.269 RESID 69 (D): CB 39.550 39.550 40.748 -1.198 RESID 69 (D): H 8.100 8.100 7.874 0.226 RESID 70 (F): N 119.553 119.553 118.702 0.851 RESID 70 (F): HA 4.090 4.090 3.851 0.239 RESID 70 (F): CA 60.700 60.700 59.492 1.208 RESID 70 (F): CB 38.100 38.100 37.502 0.598 RESID 70 (F): H 7.420 7.420 7.095 0.325 RESID 71 (W): N 120.085 120.085 122.315 -2.230 RESID 71 (W): HA 4.044 4.044 3.252 0.792 RESID 71 (W): CA 58.100 58.100 61.420 -3.320 RESID 71 (W): CB 28.100 28.100 28.691 -0.591 RESID 71 (W): H 6.950 6.950 7.029 -0.079 RESID 72 (D): N 121.450 121.450 117.646 3.804 RESID 72 (D): HA 4.310 4.310 3.443 0.867 RESID 72 (D): CA 55.350 55.350 56.364 -1.014 RESID 72 (D): CB 40.000 40.000 40.314 -0.314 RESID 72 (D): H 8.350 8.350 7.683 0.667 RESID 73 (N): N 117.200 117.200 118.586 -1.386 RESID 73 (N): HA 4.220 4.220 4.362 -0.142 RESID 73 (N): CA 54.500 54.500 56.445 -1.945 RESID 73 (N): CB 40.000 40.000 38.827 1.173 RESID 73 (N): H 7.700 7.700 7.765 -0.065 RESID 74 (L): N 123.600 123.600 119.866 3.734 RESID 74 (L): HA 4.350 4.350 4.380 -0.030 RESID 74 (L): CA 54.700 54.700 57.658 -2.958 RESID 74 (L): CB 41.400 41.400 42.201 -0.801 RESID 74 (L): H 8.330 8.330 8.416 -0.086 RESID 75 (E): N 121.400 121.400 120.650 0.750 RESID 75 (E): HA 4.000 4.000 3.808 0.192 RESID 75 (E): CA 58.200 58.200 59.128 -0.928 RESID 75 (E): CB 28.400 28.400 28.753 -0.353 RESID 75 (E): H 8.600 8.600 8.179 0.421 RESID 76 (K): N 118.000 118.000 118.713 -0.713 RESID 76 (K): HA 4.117 4.117 4.116 0.001 RESID 76 (K): CA 58.400 58.400 58.773 -0.373 RESID 76 (K): CB 32.480 32.480 32.444 0.036 RESID 76 (K): H 7.690 7.690 7.397 0.293 RESID 77 (E): N 115.835 115.835 119.182 -3.347 RESID 77 (E): HA 4.310 4.310 3.989 0.321 RESID 77 (E): CA 54.785 54.785 60.162 -5.377 RESID 77 (E): CB 28.355 28.355 29.422 -1.067 RESID 77 (E): H 8.290 8.290 7.783 0.507 RESID 78 (T): N 120.300 120.300 112.435 7.865 RESID 78 (T): HA 4.410 4.410 3.902 0.508 RESID 78 (T): CA 68.100 68.100 66.773 1.327 RESID 78 (T): CB 69.451 69.451 68.418 1.033 RESID 78 (T): H 7.490 7.490 8.333 -0.843 RESID 79 (D): N 120.085 120.085 121.904 -1.819 RESID 79 (D): HA 4.480 4.480 4.356 0.124 RESID 79 (D): CA 57.426 57.426 57.350 0.076 RESID 79 (D): CB 39.240 39.240 40.791 -1.551 RESID 79 (D): H 8.880 8.880 7.748 1.132 RESID 80 (W): N 123.803 123.803 121.953 1.850 RESID 80 (W): HA 4.280 4.280 4.351 -0.071 RESID 80 (W): CA 60.660 60.660 61.737 -1.077 RESID 80 (W): CB 27.000 27.000 30.375 -3.375 RESID 80 (W): H 7.760 7.760 7.966 -0.206 RESID 81 (V): N 118.790 118.790 117.371 1.419 RESID 81 (V): HA 4.280 4.280 3.871 0.409 RESID 81 (V): CA 61.200 61.200 66.248 -5.048 RESID 81 (V): CB 29.900 29.900 31.783 -1.883 RESID 81 (V): H 8.160 8.160 8.995 -0.835 RESID 82 (R): N 119.190 119.190 119.886 -0.696 RESID 82 (R): HA 4.480 4.480 3.983 0.497 RESID 82 (R): CA 58.400 58.400 59.312 -0.912 RESID 82 (R): CB 29.800 29.800 30.100 -0.300 RESID 82 (R): H 7.100 7.100 8.498 -1.398 RESID 83 (Q): N 117.960 117.960 118.372 -0.412 RESID 83 (Q): HA 4.222 4.222 3.979 0.243 RESID 83 (Q): CA 55.600 55.600 58.490 -2.890 RESID 83 (Q): CB 28.550 28.550 28.231 0.319 RESID 83 (Q): H 8.050 8.050 7.684 0.366 RESID 84 (E): N 119.022 119.022 118.524 0.498 RESID 84 (E): HA 4.100 4.100 3.941 0.159 RESID 84 (E): CA 57.300 57.300 58.288 -0.988 RESID 84 (E): CB 28.600 28.600 29.065 -0.465 RESID 84 (E): H 7.920 7.920 8.341 -0.420 RESID 85 (M): N 117.565 117.565 120.192 -2.627 RESID 85 (M): HA 4.265 4.265 3.973 0.292 RESID 85 (M): CA 55.020 55.020 59.320 -4.300 RESID 85 (M): CB 33.000 33.000 32.155 0.845 RESID 85 (M): H 8.230 8.230 7.402 0.828 RESID 86 (N): N 119.022 119.022 116.433 2.589 RESID 86 (N): HA 4.570 4.570 4.471 0.099 RESID 86 (N): CA 56.000 56.000 56.258 -0.258 RESID 86 (N): CB 37.700 37.700 38.646 -0.946 RESID 86 (N): H 8.600 8.600 7.763 0.837 RESID 87 (K): N 120.273 120.273 120.439 -0.166 RESID 87 (K): HA 4.100 4.100 3.923 0.177 RESID 87 (K): CA 59.000 59.000 59.227 -0.227 RESID 87 (K): CB 30.900 30.900 32.083 -1.183 RESID 87 (K): H 7.220 7.220 7.455 -0.235 RESID 88 (D): N 121.147 121.147 119.196 1.951 RESID 88 (D): HA 4.480 4.480 4.419 0.061 RESID 88 (D): CA 56.840 56.840 57.382 -0.542 RESID 88 (D): CB 39.450 39.450 40.660 -1.210 RESID 88 (D): H 7.390 7.390 7.974 -0.584 RESID 89 (L): N 122.741 122.741 120.184 2.557 RESID 89 (L): HA 4.470 4.470 3.921 0.549 RESID 89 (L): CA 57.000 57.000 58.616 -1.616 RESID 89 (L): CB 41.000 41.000 42.247 -1.247 RESID 89 (L): H 8.910 8.910 7.454 1.456 RESID 90 (E): N 119.553 119.553 117.591 1.962 RESID 90 (E): HA 4.050 4.050 4.144 -0.094 RESID 90 (E): CA 59.100 59.100 58.573 0.527 RESID 90 (E): CB 28.556 28.556 29.742 -1.186 RESID 90 (E): H 8.260 8.260 7.776 0.484 RESID 91 (E): N 119.190 119.190 120.271 -1.081 RESID 91 (E): HA 4.136 4.136 4.150 -0.014 RESID 91 (E): CA 58.600 58.600 59.360 -0.760 RESID 91 (E): CB 28.600 28.600 29.910 -1.310 RESID 91 (E): H 7.470 7.470 8.113 -0.643 RESID 92 (V): N 122.230 122.230 116.040 6.190 RESID 92 (V): HA 3.837 3.837 3.883 -0.046 RESID 92 (V): CA 65.900 65.900 66.158 -0.258 RESID 92 (V): CB 29.200 29.200 32.086 -2.886 RESID 92 (V): H 8.420 8.420 8.289 0.131 RESID 93 (K): N 121.300 121.300 117.929 3.371 RESID 93 (K): HA 3.836 3.836 4.257 -0.421 RESID 93 (K): CA 59.900 59.900 58.373 1.527 RESID 93 (K): CB 31.277 31.277 32.157 -0.880 RESID 93 (K): H 9.000 9.000 7.713 1.287 RESID 94 (Q): N 116.900 116.900 117.241 -0.341 RESID 94 (Q): HA 4.094 4.094 4.339 -0.245 RESID 94 (Q): CA 57.731 57.731 57.898 -0.168 RESID 94 (Q): CB 27.700 27.700 28.426 -0.726 RESID 94 (Q): H 7.320 7.320 7.764 -0.444 RESID 95 (K): N 119.190 119.190 119.639 -0.449 RESID 95 (K): HA 4.137 4.137 4.183 -0.046 RESID 95 (K): CA 57.700 57.700 58.551 -0.851 RESID 95 (K): CB 31.800 31.800 33.106 -1.306 RESID 95 (K): H 7.590 7.590 7.721 -0.131 RESID 96 (V): N 111.000 111.000 116.034 -5.034 RESID 96 (V): HA 4.138 4.138 3.798 0.340 RESID 96 (V): CA 61.600 61.600 65.773 -4.173 RESID 96 (V): CB 31.500 31.500 31.548 -0.048 RESID 96 (V): H 7.960 7.960 7.559 0.401 RESID 97 (Q): N 122.210 122.210 120.071 2.139 RESID 97 (Q): HA 4.030 4.030 3.965 0.065 RESID 97 (Q): CA 59.226 59.226 58.773 0.453 RESID 97 (Q): CB 24.578 24.578 26.250 -1.672 RESID 97 (Q): H 7.380 7.380 8.223 -0.843 RESID 98 (P): CA 65.400 65.400 63.109 2.291 RESID 98 (P): CB 30.336 30.336 32.111 -1.775 RESID 99 (Y): N 116.900 116.900 114.245 2.655 RESID 99 (Y): HA 4.480 4.480 4.162 0.318 RESID 99 (Y): CA 58.446 58.446 58.117 0.329 RESID 99 (Y): CB 36.344 36.344 34.905 1.439 RESID 99 (Y): H 7.100 7.100 7.236 -0.136 RESID 100 (L): N 123.270 123.270 121.772 1.498 RESID 100 (L): HA 3.964 3.964 4.564 -0.600 RESID 100 (L): CA 57.300 57.300 53.200 4.100 RESID 100 (L): CB 40.950 40.950 43.892 -2.942 RESID 100 (L): H 7.500 7.500 7.582 -0.082 RESID 101 (D): N 119.500 119.500 119.619 -0.119 RESID 101 (D): HA 3.810 3.810 4.803 -0.993 RESID 101 (D): CA 58.200 58.200 53.983 4.217 RESID 101 (D): CB 39.100 39.100 40.183 -1.083 RESID 101 (D): H 8.450 8.450 8.502 -0.052 RESID 102 (E): N 121.221 121.221 120.684 0.537 RESID 102 (E): HA 4.222 4.222 3.993 0.229 RESID 102 (E): CA 59.200 59.200 58.647 0.553 RESID 102 (E): CB 31.100 31.100 28.732 2.368 RESID 102 (E): H 8.190 8.190 8.256 -0.066 RESID 103 (F): N 124.065 124.065 119.257 4.808 RESID 103 (F): HA 4.520 4.520 4.121 0.399 RESID 103 (F): CA 57.183 57.183 61.176 -3.993 RESID 103 (F): CB 38.608 38.608 37.759 0.849 RESID 103 (F): H 8.170 8.170 7.405 0.765 RESID 104 (Q): N 123.272 123.272 118.299 4.973 RESID 104 (Q): HA 4.222 4.222 4.005 0.217 RESID 104 (Q): CA 55.460 55.460 59.084 -3.624 RESID 104 (Q): CB 29.200 29.200 28.282 0.918 RESID 104 (Q): H 8.030 8.030 8.723 -0.693 RESID 105 (K): N 119.600 119.600 120.606 -1.006 RESID 105 (K): HA 4.136 4.136 4.033 0.103 RESID 105 (K): CA 57.830 57.830 59.469 -1.639 RESID 105 (K): CB 32.220 32.220 32.492 -0.272 RESID 105 (K): H 7.800 7.800 7.689 0.111 RESID 106 (K): N 117.960 117.960 120.381 -2.421 RESID 106 (K): HA 4.093 4.093 4.078 0.015 RESID 106 (K): CA 57.860 57.860 59.236 -1.376 RESID 106 (K): CB 32.080 32.080 31.854 0.227 RESID 106 (K): H 7.740 7.740 8.190 -0.450 RESID 107 (W): N 119.320 119.320 119.682 -0.362 RESID 107 (W): HA 4.310 4.310 4.193 0.117 RESID 107 (W): CA 54.900 54.900 61.033 -6.133 RESID 107 (W): CB 28.400 28.400 29.175 -0.775 RESID 107 (W): H 8.390 8.390 7.863 0.527 RESID 108 (K): N 120.390 120.390 119.601 0.789 RESID 108 (K): HA 4.350 4.350 3.776 0.574 RESID 108 (K): CA 58.170 58.170 58.684 -0.514 RESID 108 (K): CB 30.250 30.250 31.902 -1.652 RESID 108 (K): H 7.420 7.420 7.802 -0.382 RESID 109 (E): N 120.220 120.220 119.731 0.489 RESID 109 (E): HA 3.922 3.922 4.005 -0.083 RESID 109 (E): CA 58.230 58.230 59.421 -1.191 RESID 109 (E): CB 29.230 29.230 29.915 -0.685 RESID 109 (E): H 7.800 7.800 7.526 0.274 RESID 110 (D): N 121.678 121.678 120.253 1.425 RESID 110 (D): HA 4.096 4.096 4.214 -0.118 RESID 110 (D): CA 57.514 57.514 57.292 0.222 RESID 110 (D): CB 40.005 40.005 40.604 -0.599 RESID 110 (D): H 8.220 8.220 8.489 -0.269 RESID 111 (V): N 123.537 123.537 117.125 6.412 RESID 111 (V): CA 66.380 66.380 66.451 -0.071 RESID 111 (V): CB 30.800 30.800 30.805 -0.005 RESID 111 (V): H 9.170 9.170 7.621 1.549 RESID 112 (E): N 120.200 120.200 120.776 -0.576 RESID 112 (E): HA 4.179 4.179 3.978 0.201 RESID 112 (E): CA 58.431 58.431 59.466 -1.035 RESID 112 (E): CB 27.878 27.878 29.490 -1.612 RESID 112 (E): H 7.540 7.540 7.452 0.088 RESID 113 (L): N 120.815 120.815 118.186 2.629 RESID 113 (L): HA 4.439 4.439 3.807 0.632 RESID 113 (L): CA 53.800 53.800 57.663 -3.863 RESID 113 (L): CB 41.060 41.060 40.666 0.394 RESID 113 (L): H 7.900 7.900 7.337 0.563 RESID 114 (Y): N 120.920 120.920 120.541 0.379 RESID 114 (Y): HA 4.520 4.520 4.026 0.494 RESID 114 (Y): CA 56.942 56.942 61.437 -4.495 RESID 114 (Y): CB 37.834 37.834 38.292 -0.458 RESID 114 (Y): H 8.370 8.370 8.046 0.324 RESID 115 (R): N 118.260 118.260 117.652 0.608 RESID 115 (R): HA 4.820 4.820 3.567 1.253 RESID 115 (R): CA 55.700 55.700 59.514 -3.814 RESID 115 (R): CB 30.600 30.600 29.741 0.859 RESID 115 (R): H 7.630 7.630 7.794 -0.164 RESID 116 (Q): N 116.670 116.670 117.034 -0.364 RESID 116 (Q): HA 4.480 4.480 4.024 0.456 RESID 116 (Q): CA 57.100 57.100 58.018 -0.918 RESID 116 (Q): CB 28.060 28.060 28.284 -0.224 RESID 116 (Q): H 7.980 7.980 7.322 0.658 RESID 117 (K): N 119.200 119.200 120.136 -0.936 RESID 117 (K): HA 4.211 4.211 3.912 0.299 RESID 117 (K): CA 56.700 56.700 58.453 -1.752 RESID 117 (K): CB 32.100 32.100 31.546 0.554 RESID 117 (K): H 7.780 7.780 7.463 0.317 RESID 118 (A): N 122.740 122.740 120.837 1.903 RESID 118 (A): HA 4.179 4.179 3.944 0.235 RESID 118 (A): CA 52.100 52.100 53.020 -0.920 RESID 118 (A): CB 18.100 18.100 18.438 -0.338 RESID 118 (A): H 8.100 8.100 8.130 -0.030 RESID 119 (S): N 115.840 115.840 113.923 1.917 RESID 119 (S): HA 4.210 4.210 4.734 -0.524 RESID 119 (S): CA 55.900 55.900 54.309 1.591 RESID 119 (S): CB 62.900 62.900 63.533 -0.633 RESID 119 (S): H 7.800 7.800 7.462 0.338 RESID 120 (P): CA 63.074 63.074 63.012 0.062 RESID 120 (P): CB 31.408 31.408 32.111 -0.702 RESID 121 (Q): N 120.800 120.800 126.821 -6.021 RESID 121 (Q): HA 4.350 4.350 4.009 0.341 RESID 121 (Q): CA 55.800 55.800 58.968 -3.168 RESID 121 (Q): CB 28.300 28.300 27.608 0.692 RESID 121 (Q): H 8.450 8.450 8.519 -0.069 RESID 122 (G): N 109.991 109.991 107.544 2.447 RESID 122 (G): CA 44.500 44.500 46.347 -1.847 RESID 122 (G): H 8.380 8.380 8.853 -0.473 RESID 123 (A): N 124.866 124.866 124.893 -0.027 RESID 123 (A): HA 4.280 4.280 4.189 0.091 RESID 123 (A): CA 52.440 52.440 55.121 -2.681 RESID 123 (A): CB 18.530 18.530 18.608 -0.078 RESID 123 (A): H 8.200 8.200 8.073 0.127 RESID 124 (E): N 120.000 120.000 117.862 2.138 RESID 124 (E): HA 4.265 4.265 4.134 0.131 RESID 124 (E): CA 56.533 56.533 58.072 -1.539 RESID 124 (E): CB 29.150 29.150 29.219 -0.069 RESID 124 (E): H 8.510 8.510 7.944 0.566 RESID 125 (L): N 122.740 122.740 123.806 -1.066 RESID 125 (L): HA 4.222 4.222 4.059 0.163 RESID 125 (L): CA 55.600 55.600 58.120 -2.520 RESID 125 (L): CB 41.500 41.500 41.890 -0.390 RESID 125 (L): H 8.110 8.110 8.580 -0.470 RESID 126 (Q): N 120.616 120.616 116.771 3.845 RESID 126 (Q): HA 4.140 4.140 3.944 0.196 RESID 126 (Q): CA 56.600 56.600 59.123 -2.523 RESID 126 (Q): CB 28.200 28.200 28.479 -0.279 RESID 126 (Q): H 8.190 8.190 8.361 -0.171 RESID 127 (E): N 121.221 121.221 120.216 1.005 RESID 127 (E): HA 4.480 4.480 4.002 0.478 RESID 127 (E): CA 57.800 57.800 59.247 -1.447 RESID 127 (E): CB 28.000 28.000 29.794 -1.794 RESID 127 (E): H 8.130 8.130 7.695 0.435 RESID 128 (S): N 117.960 117.960 113.603 4.357 RESID 128 (S): HA 4.140 4.140 4.294 -0.154 RESID 128 (S): CA 57.800 57.800 60.824 -3.024 RESID 128 (S): CB 63.860 63.860 63.632 0.228 RESID 128 (S): H 8.580 8.580 8.189 0.391 RESID 129 (A): N 132.300 132.300 125.702 6.598 RESID 129 (A): CA 53.505 53.505 54.270 -0.765 RESID 129 (A): CB 18.600 18.600 19.277 -0.677 RESID 129 (A): H 7.980 7.980 7.945 0.035 RESID 130 (R): N 119.553 119.553 117.032 2.521 RESID 130 (R): HA 4.274 4.274 4.445 -0.171 RESID 130 (R): CA 55.300 55.300 56.486 -1.186 RESID 130 (R): CB 31.600 31.600 30.455 1.145 RESID 130 (R): H 8.150 8.150 7.524 0.626 RESID 131 (Q): N 117.960 117.960 120.155 -2.195 RESID 131 (Q): HA 4.350 4.350 4.451 -0.101 RESID 131 (Q): CA 56.066 56.066 56.672 -0.606 RESID 131 (Q): CB 29.000 29.000 29.384 -0.384 RESID 131 (Q): H 7.880 7.880 7.985 -0.105 RESID 132 (K): N 121.357 121.357 122.780 -1.423 RESID 132 (K): HA 4.136 4.136 4.379 -0.243 RESID 132 (K): CA 56.800 56.800 56.834 -0.034 RESID 132 (K): CB 31.100 31.100 32.209 -1.109 RESID 132 (K): H 7.892 7.892 8.625 -0.733 RESID 133 (L): N 120.620 120.620 118.377 2.243 RESID 133 (L): HA 4.480 4.480 4.384 0.096 RESID 133 (L): CA 53.900 53.900 55.235 -1.335 RESID 133 (L): CB 41.230 41.230 44.023 -2.793 RESID 133 (L): H 8.320 8.320 7.497 0.823 RESID 134 (Q): N 121.147 121.147 123.420 -2.273 RESID 134 (Q): HA 4.222 4.222 4.035 0.187 RESID 134 (Q): CA 56.146 56.146 58.711 -2.565 RESID 134 (Q): CB 31.813 31.813 28.922 2.892 RESID 134 (Q): H 7.870 7.870 8.790 -0.920 RESID 135 (E): N 121.678 121.678 116.522 5.156 RESID 135 (E): HA 4.136 4.136 4.469 -0.333 RESID 135 (E): CA 55.904 55.904 54.811 1.093 RESID 135 (E): CB 28.953 28.953 29.022 -0.069 RESID 135 (E): H 7.892 7.892 8.017 -0.125 RESID 136 (L): N 121.357 121.357 122.754 -1.397 RESID 136 (L): HA 4.351 4.351 4.609 -0.258 RESID 136 (L): CA 54.765 54.765 55.361 -0.596 RESID 136 (L): CB 41.823 41.823 43.142 -1.319 RESID 136 (L): H 7.962 7.962 7.691 0.271 RESID 137 (Q): N 124.866 124.866 123.629 1.237 RESID 137 (Q): HA 4.222 4.222 4.490 -0.268 RESID 137 (Q): CA 56.300 56.300 56.231 0.069 RESID 137 (Q): CB 28.000 28.000 31.485 -3.485 RESID 137 (Q): H 7.938 7.938 8.463 -0.525 RESID 138 (G): N 111.054 111.054 112.040 -0.986 RESID 138 (G): CA 44.800 44.800 45.907 -1.107 RESID 138 (G): H 8.410 8.410 8.487 -0.077 RESID 139 (R): N 116.366 116.366 124.295 -7.929 RESID 139 (R): HA 4.230 4.230 4.486 -0.256 RESID 139 (R): CA 56.300 56.300 56.508 -0.208 RESID 139 (R): CB 28.700 28.700 30.609 -1.909 RESID 139 (R): H 8.080 8.080 8.580 -0.500 RESID 140 (L): N 126.460 126.460 117.716 8.744 RESID 140 (L): HA 4.220 4.220 3.942 0.278 RESID 140 (L): CA 56.500 56.500 56.416 0.084 RESID 140 (L): CB 41.496 41.496 40.490 1.006 RESID 140 (L): H 7.740 7.740 8.167 -0.427 RESID 141 (S): N 119.190 119.190 115.380 3.810 RESID 141 (S): HA 4.390 4.390 4.497 -0.107 RESID 141 (S): CA 56.384 56.384 58.855 -2.470 RESID 141 (S): CB 62.996 62.996 63.747 -0.751 RESID 141 (S): H 8.430 8.430 8.077 0.353 RESID 142 (P): CA 64.840 64.840 64.459 0.381 RESID 142 (P): CB 31.345 31.345 31.696 -0.351 RESID 143 (V): N 116.900 116.900 116.930 -0.030 RESID 143 (V): HA 4.100 4.100 3.784 0.316 RESID 143 (V): CA 63.800 63.800 63.528 0.272 RESID 143 (V): CB 31.400 31.400 30.460 0.940 RESID 143 (V): H 7.780 7.780 7.610 0.170 RESID 144 (A): N 125.700 125.700 121.708 3.992 RESID 144 (A): HA 4.390 4.390 4.282 0.108 RESID 144 (A): CA 54.200 54.200 55.201 -1.001 RESID 144 (A): CB 18.361 18.361 18.253 0.108 RESID 144 (A): H 7.970 7.970 7.764 0.206 RESID 145 (E): N 120.000 120.000 118.521 1.479 RESID 145 (E): HA 3.920 3.920 3.979 -0.059 RESID 145 (E): CA 59.400 59.400 59.588 -0.188 RESID 145 (E): CB 28.400 28.400 28.766 -0.366 RESID 145 (E): H 8.600 8.600 7.724 0.876 RESID 146 (E): N 119.022 119.022 118.753 0.269 RESID 146 (E): HA 4.050 4.050 4.043 0.007 RESID 146 (E): CA 58.422 58.422 58.525 -0.103 RESID 146 (E): CB 28.172 28.172 28.358 -0.186 RESID 146 (E): H 8.070 8.070 8.034 0.036 RESID 147 (F): N 117.023 117.023 118.424 -1.401 RESID 147 (F): HA 4.523 4.523 4.367 0.156 RESID 147 (F): CA 58.592 58.592 60.501 -1.909 RESID 147 (F): CB 40.344 40.344 38.451 1.893 RESID 147 (F): H 8.161 8.161 7.754 0.407 RESID 148 (R): N 120.085 120.085 121.171 -1.086 RESID 148 (R): HA 4.136 4.136 4.157 -0.021 RESID 148 (R): CA 57.700 57.700 59.167 -1.467 RESID 148 (R): CB 30.400 30.400 30.381 0.019 RESID 148 (R): H 8.325 8.325 8.150 0.175 RESID 149 (D): N 118.530 118.530 118.768 -0.238 RESID 149 (D): HA 4.310 4.310 4.477 -0.167 RESID 149 (D): CA 54.600 54.600 57.364 -2.764 RESID 149 (D): CB 41.000 41.000 40.885 0.116 RESID 149 (D): H 8.270 8.270 8.494 -0.224 RESID 150 (R): N 126.460 126.460 119.228 7.232 RESID 150 (R): HA 4.180 4.180 4.097 0.083 RESID 150 (R): CA 56.850 56.850 58.468 -1.618 RESID 150 (R): CB 30.451 30.451 30.168 0.283 RESID 150 (R): H 7.860 7.860 8.045 -0.185 RESID 152 (R): CA 55.764 55.764 59.562 -3.799 RESID 152 (R): CB 30.014 30.014 30.213 -0.199 RESID 153 (T): N 115.832 115.832 114.263 1.569 RESID 153 (T): HA 4.350 4.350 4.072 0.278 RESID 153 (T): CA 61.200 61.200 65.910 -4.710 RESID 153 (T): CB 69.400 69.400 68.198 1.202 RESID 153 (T): H 8.170 8.170 8.041 0.129 RESID 154 (H): N 129.120 129.120 122.740 6.380 RESID 154 (H): HA 4.650 4.650 4.512 0.138 RESID 154 (H): CA 56.800 56.800 58.836 -2.036 RESID 154 (H): CB 30.400 30.400 29.477 0.923 RESID 154 (H): H 7.950 7.950 8.181 -0.231 RESID 155 (V): N 120.620 120.620 117.878 2.742 RESID 155 (V): HA 4.012 4.012 3.348 0.664 RESID 155 (V): CA 62.300 62.300 65.715 -3.415 RESID 155 (V): CB 31.600 31.600 30.674 0.926 RESID 155 (V): H 7.910 7.910 7.312 0.598 RESID 156 (D): N 121.147 121.147 121.149 -0.002 RESID 156 (D): HA 4.440 4.440 4.269 0.171 RESID 156 (D): CA 57.384 57.384 57.754 -0.370 RESID 156 (D): CB 40.140 40.140 40.893 -0.753 RESID 156 (D): H 8.100 8.100 8.147 -0.047 RESID 157 (S): N 116.366 116.366 116.629 -0.263 RESID 157 (S): HA 4.220 4.220 4.122 0.098 RESID 157 (S): CA 61.500 61.500 61.283 0.217 RESID 157 (S): CB 62.500 62.500 63.288 -0.788 RESID 157 (S): H 8.700 8.700 7.873 0.827 RESID 158 (L): N 123.272 123.272 122.604 0.668 RESID 158 (L): HA 4.520 4.520 4.051 0.469 RESID 158 (L): CA 57.140 57.140 58.623 -1.483 RESID 158 (L): CB 40.900 40.900 41.952 -1.052 RESID 158 (L): H 7.790 7.790 7.647 0.143 RESID 159 (R): N 119.553 119.553 117.197 2.356 RESID 159 (R): HA 4.530 4.530 4.157 0.373 RESID 159 (R): CA 56.800 56.800 59.365 -2.566 RESID 159 (R): CB 29.000 29.000 30.160 -1.159 RESID 159 (R): H 8.650 8.650 8.211 0.439 RESID 160 (T): N 115.304 115.304 115.643 -0.339 RESID 160 (T): HA 3.880 3.880 4.075 -0.195 RESID 160 (T): CA 65.300 65.300 66.123 -0.823 RESID 160 (T): CB 68.900 68.900 68.290 0.610 RESID 160 (T): H 8.100 8.100 7.402 0.698 RESID 161 (Q): N 122.440 122.440 117.039 5.401 RESID 161 (Q): HA 4.220 4.220 4.467 -0.247 RESID 161 (Q): CA 56.900 56.900 56.902 -0.002 RESID 161 (Q): CB 26.160 26.160 29.001 -2.841 RESID 161 (Q): H 8.070 8.070 7.834 0.236 RESID 162 (L): N 115.398 115.398 120.191 -4.793 RESID 162 (L): HA 4.220 4.220 4.843 -0.623 RESID 162 (L): CA 56.500 56.500 55.085 1.415 RESID 162 (L): CB 41.000 41.000 40.795 0.205 RESID 162 (L): H 7.980 7.980 7.694 0.286 RESID 163 (A): N 122.210 122.210 123.199 -0.989 RESID 163 (A): HA 4.260 4.260 4.160 0.100 RESID 163 (A): CA 56.560 56.560 56.636 -0.076 RESID 163 (A): CB 15.000 15.000 16.176 -1.176 RESID 163 (A): H 7.460 7.460 8.288 -0.828 RESID 164 (P): CA 62.800 62.800 65.544 -2.744 RESID 164 (P): CB 31.500 31.500 31.139 0.361 RESID 165 (H): N 120.080 120.080 117.014 3.066 RESID 165 (H): HA 4.390 4.390 4.164 0.226 RESID 165 (H): CA 56.000 56.000 59.637 -3.637 RESID 165 (H): CB 28.400 28.400 29.305 -0.905 RESID 165 (H): H 8.060 8.060 7.987 0.073 RESID 166 (S): N 116.366 116.366 114.823 1.543 RESID 166 (S): HA 4.300 4.300 3.678 0.622 RESID 166 (S): CA 61.200 61.200 61.925 -0.725 RESID 166 (S): CB 63.000 63.000 62.485 0.515 RESID 166 (S): H 8.040 8.040 7.777 0.263 RESID 167 (E): N 121.678 121.678 121.984 -0.306 RESID 167 (E): HA 3.922 3.922 3.988 -0.066 RESID 167 (E): CA 62.800 62.800 59.590 3.210 RESID 167 (E): CB 31.100 31.100 29.419 1.681 RESID 167 (E): H 7.760 7.760 7.777 -0.017 RESID 168 (Q): N 121.147 121.147 119.212 1.935 RESID 168 (Q): HA 4.320 4.320 4.112 0.208 RESID 168 (Q): CA 55.300 55.300 58.826 -3.526 RESID 168 (Q): CB 28.200 28.200 28.796 -0.596 RESID 168 (Q): H 8.450 8.450 8.028 0.422 RESID 170 (R): CA 58.370 58.370 59.397 -1.027 RESID 170 (R): CB 28.900 28.900 30.214 -1.314 RESID 171 (E): N 117.960 117.960 119.743 -1.783 RESID 171 (E): HA 4.140 4.140 4.235 -0.095 RESID 171 (E): CA 57.300 57.300 59.091 -1.791 RESID 171 (E): CB 29.200 29.200 29.655 -0.455 RESID 171 (E): H 7.730 7.730 8.007 -0.277 RESID 172 (S): N 116.366 116.366 116.714 -0.348 RESID 172 (S): HA 4.270 4.270 4.118 0.152 RESID 172 (S): CA 58.000 58.000 62.119 -4.119 RESID 172 (S): CB 63.000 63.000 62.972 0.028 RESID 172 (S): H 8.320 8.320 8.523 -0.203 RESID 173 (L): N 124.866 124.866 121.927 2.939 RESID 173 (L): HA 4.352 4.352 4.096 0.256 RESID 173 (L): CA 54.540 54.540 57.354 -2.814 RESID 173 (L): CB 41.400 41.400 41.454 -0.054 RESID 173 (L): H 8.260 8.260 7.717 0.543 RESID 174 (A): N 126.460 126.460 121.384 5.076 RESID 174 (A): HA 4.270 4.270 3.828 0.442 RESID 174 (A): CA 55.400 55.400 54.860 0.540 RESID 174 (A): CB 17.200 17.200 17.993 -0.793 RESID 174 (A): H 8.210 8.210 7.470 0.740 RESID 175 (Q): N 117.430 117.430 118.587 -1.157 RESID 175 (Q): HA 4.060 4.060 4.022 0.038 RESID 175 (Q): CA 58.600 58.600 57.856 0.744 RESID 175 (Q): CB 27.400 27.400 28.410 -1.010 RESID 175 (Q): H 8.450 8.450 8.004 0.446 RESID 176 (R): N 119.550 119.550 120.804 -1.254 RESID 176 (R): HA 4.180 4.180 3.903 0.277 RESID 176 (R): CA 56.900 56.900 59.221 -2.321 RESID 176 (R): CB 29.300 29.300 29.850 -0.550 RESID 176 (R): H 8.070 8.070 8.250 -0.180 RESID 177 (L): N 115.840 115.840 116.427 -0.587 RESID 177 (L): HA 4.180 4.180 3.881 0.299 RESID 177 (L): CA 56.900 56.900 57.938 -1.038 RESID 177 (L): CB 40.100 40.100 40.719 -0.619 RESID 177 (L): H 8.330 8.330 7.446 0.884 RESID 178 (A): N 121.220 121.220 121.524 -0.304 RESID 178 (A): HA 3.880 3.880 3.915 -0.035 RESID 178 (A): CA 54.600 54.600 54.718 -0.118 RESID 178 (A): CB 16.900 16.900 17.985 -1.085 RESID 178 (A): H 8.570 8.570 7.472 1.098 RESID 179 (E): N 118.490 118.490 120.396 -1.906 RESID 179 (E): HA 4.180 4.180 4.023 0.157 RESID 179 (E): CA 56.600 56.600 59.192 -2.592 RESID 179 (E): CB 29.000 29.000 29.696 -0.696 RESID 179 (E): H 7.680 7.680 8.115 -0.435 RESID 180 (L): N 117.730 117.730 118.173 -0.443 RESID 180 (L): HA 4.265 4.265 3.935 0.330 RESID 180 (L): CA 55.020 55.020 56.943 -1.923 RESID 180 (L): CB 41.100 41.100 41.339 -0.239 RESID 180 (L): H 7.680 7.680 7.355 0.325 RESID 181 (K): N 117.400 117.400 118.359 -0.959 RESID 181 (K): HA 4.480 4.480 3.982 0.497 RESID 181 (K): CA 61.900 61.900 58.492 3.408 RESID 181 (K): CB 31.800 31.800 32.472 -0.672 RESID 181 (K): H 7.510 7.510 7.731 -0.221 RESID 182 (S): N 114.010 114.010 114.615 -0.605 RESID 182 (S): HA 4.350 4.350 4.313 0.037 RESID 182 (S): CA 58.000 58.000 59.938 -1.938 RESID 182 (S): CB 63.300 63.300 64.403 -1.103 RESID 182 (S): H 7.920 7.920 8.119 -0.199 RESID 183 (N): N 123.040 123.040 115.358 7.682 RESID 183 (N): HA 4.310 4.310 4.858 -0.548 RESID 183 (N): CA 55.115 55.115 52.037 3.078 RESID 183 (N): CB 37.838 37.838 37.962 -0.123 RESID 183 (N): H 8.250 8.250 7.621 0.629 RESID 184 (P): CA 63.180 63.180 63.042 0.138 RESID 184 (P): CB 31.400 31.400 30.820 0.580 RESID 185 (T): N 114.240 114.240 119.748 -5.508 RESID 185 (T): HA 4.270 4.270 4.088 0.182 RESID 185 (T): CA 61.200 61.200 65.774 -4.574 RESID 185 (T): CB 69.100 69.100 69.399 -0.299 RESID 185 (T): H 8.150 8.150 8.132 0.018 RESID 186 (L): N 123.270 123.270 117.697 5.573 RESID 186 (L): HA 4.350 4.350 4.646 -0.296 RESID 186 (L): CA 55.000 55.000 55.641 -0.641 RESID 186 (L): CB 41.000 41.000 43.700 -2.700 RESID 186 (L): H 8.430 8.430 7.792 0.638 RESID 187 (N): N 119.020 119.020 117.167 1.853 RESID 187 (N): HA 4.530 4.530 4.964 -0.434 RESID 187 (N): CA 53.400 53.400 53.053 0.347 RESID 187 (N): CB 37.900 37.900 39.583 -1.683 RESID 187 (N): H 8.370 8.370 8.699 -0.329 RESID 188 (E): N 123.270 123.270 120.738 2.532 RESID 188 (E): HA 4.000 4.000 4.196 -0.196 RESID 188 (E): CA 61.700 61.700 56.669 5.031 RESID 188 (E): CB 32.100 32.100 27.964 4.136 RESID 188 (E): H 7.870 7.870 8.332 -0.462 RESID 189 (Y): N 122.210 122.210 123.864 -1.654 RESID 189 (Y): HA 4.440 4.440 4.616 -0.176 RESID 189 (Y): CA 57.120 57.120 57.704 -0.584 RESID 189 (Y): CB 40.000 40.000 40.853 -0.853 RESID 189 (Y): H 8.590 8.590 8.060 0.530 RESID 190 (H): N 124.866 124.866 127.126 -2.260 RESID 190 (H): HA 4.780 4.780 4.699 0.081 RESID 190 (H): CA 56.000 56.000 55.326 0.674 RESID 190 (H): CB 29.400 29.400 27.838 1.562 RESID 190 (H): H 8.420 8.420 8.668 -0.248 RESID 191 (S): N 117.429 117.429 118.210 -0.781 RESID 191 (S): HA 4.140 4.140 4.095 0.045 RESID 191 (S): CA 58.140 58.140 60.262 -2.122 RESID 191 (S): CB 63.140 63.140 63.572 -0.432 RESID 191 (S): H 8.270 8.270 8.275 -0.005 RESID 192 (S): N 124.335 124.335 114.844 9.491 RESID 192 (S): HA 4.730 4.730 4.104 0.626 RESID 192 (S): CA 59.020 59.020 58.240 0.780 RESID 192 (S): CB 63.000 63.000 62.685 0.315 RESID 192 (S): H 8.010 8.010 8.228 -0.218 RESID 193 (A): N 125.930 125.930 118.721 7.209 RESID 193 (A): HA 4.310 4.310 3.758 0.552 RESID 193 (A): CA 52.300 52.300 54.057 -1.757 RESID 193 (A): CB 18.000 18.000 17.792 0.208 RESID 193 (A): H 8.100 8.100 8.234 -0.134 RESID 194 (K): N 126.460 126.460 115.744 10.716 RESID 194 (K): HA 4.220 4.220 4.524 -0.304 RESID 194 (K): CA 56.600 56.600 56.530 0.070 RESID 194 (K): CB 33.000 33.000 35.107 -2.107 RESID 194 (K): H 7.860 7.860 7.972 -0.112 RESID 195 (S): N 117.429 117.429 116.761 0.668 RESID 195 (S): HA 4.430 4.430 4.782 -0.352 RESID 195 (S): CA 58.499 58.499 56.758 1.742 RESID 195 (S): CB 63.129 63.129 61.940 1.189 RESID 195 (S): H 8.240 8.240 8.041 0.199 RESID 196 (H): N 122.440 122.440 122.911 -0.471 RESID 196 (H): HA 4.222 4.222 4.364 -0.142 RESID 196 (H): CA 55.743 55.743 58.963 -3.220 RESID 196 (H): CB 28.566 28.566 29.865 -1.299 RESID 196 (H): H 8.044 8.044 8.248 -0.204 RESID 197 (L): N 117.429 117.429 121.487 -4.058 RESID 197 (L): HA 4.179 4.179 4.045 0.134 RESID 197 (L): CA 54.540 54.540 58.769 -4.229 RESID 197 (L): CB 40.040 40.040 41.694 -1.655 RESID 197 (L): H 8.044 8.044 8.773 -0.729 RESID 198 (K): N 117.430 117.430 118.890 -1.460 RESID 198 (K): HA 4.140 4.140 4.018 0.122 RESID 198 (K): CA 57.600 57.600 59.314 -1.714 RESID 198 (K): CB 32.000 32.000 31.820 0.180 RESID 198 (K): H 7.510 7.510 8.388 -0.878 RESID 199 (S): N 114.315 114.315 116.190 -1.875 RESID 199 (S): HA 4.310 4.310 2.957 1.353 RESID 199 (S): CA 62.000 62.000 60.379 1.621 RESID 199 (S): CB 63.600 63.600 62.874 0.726 RESID 199 (S): H 7.930 7.930 7.332 0.598 RESID 200 (L): N 124.335 124.335 122.928 1.407 RESID 200 (L): HA 4.260 4.260 4.176 0.084 RESID 200 (L): CA 55.200 55.200 57.150 -1.950 RESID 200 (L): CB 41.200 41.200 41.794 -0.594 RESID 200 (L): H 8.170 8.170 7.947 0.223 RESID 201 (G): N 109.990 109.990 105.978 4.012 RESID 201 (G): CA 44.700 44.700 47.058 -2.358 RESID 201 (G): H 8.290 8.290 8.251 0.039 RESID 202 (E): N 126.460 126.460 120.764 5.696 RESID 202 (E): HA 4.220 4.220 4.251 -0.031 RESID 202 (E): CA 56.600 56.600 58.424 -1.824 RESID 202 (E): CB 32.800 32.800 30.190 2.610 RESID 202 (E): H 7.750 7.750 7.729 0.021 RESID 203 (K): CA 55.775 55.775 55.289 0.486 RESID 203 (K): CB 32.283 32.283 32.395 -0.112 RESID 204 (A): N 125.390 125.390 123.042 2.348 RESID 204 (A): HA 4.310 4.310 4.588 -0.278 RESID 204 (A): CA 52.000 52.000 50.831 1.169 RESID 204 (A): CB 18.400 18.400 21.040 -2.640 RESID 204 (A): H 8.180 8.180 7.255 0.925 RESID 205 (R): N 121.150 121.150 119.006 2.144 RESID 205 (R): HA 4.270 4.270 4.327 -0.057 RESID 205 (R): CA 56.384 56.384 54.564 1.820 RESID 205 (R): CB 29.193 29.193 29.619 -0.426 RESID 205 (R): H 8.350 8.350 8.525 -0.175 RESID 206 (P): CA 62.600 62.600 63.636 -1.036 RESID 206 (P): CB 31.400 31.400 30.244 1.157 RESID 207 (A): N 125.400 125.400 123.862 1.538 RESID 207 (A): HA 4.308 4.308 4.345 -0.037 RESID 207 (A): CA 51.700 51.700 53.425 -1.725 RESID 207 (A): CB 18.200 18.200 19.773 -1.573 RESID 207 (A): H 8.400 8.400 8.417 -0.017 RESID 208 (L): N 121.680 121.680 121.445 0.235 RESID 208 (L): HA 4.480 4.480 4.292 0.188 RESID 208 (L): CA 55.100 55.100 56.521 -1.421 RESID 208 (L): CB 41.200 41.200 42.622 -1.422 RESID 208 (L): H 8.180 8.180 7.764 0.416 RESID 209 (E): N 121.147 121.147 120.023 1.124 RESID 209 (E): HA 4.180 4.180 3.935 0.245 RESID 209 (E): CA 56.477 56.477 59.784 -3.307 RESID 209 (E): CB 29.250 29.250 28.909 0.341 RESID 209 (E): H 8.380 8.380 8.522 -0.142 RESID 210 (D): N 121.147 121.147 119.354 1.793 RESID 210 (D): HA 4.260 4.260 4.495 -0.235 RESID 210 (D): CA 55.000 55.000 57.100 -2.100 RESID 210 (D): CB 37.200 37.200 40.843 -3.643 RESID 210 (D): H 8.280 8.280 7.977 0.303 RESID 211 (L): N 122.210 122.210 119.569 2.641 RESID 211 (L): HA 4.220 4.220 4.295 -0.075 RESID 211 (L): CA 57.400 57.400 56.932 0.468 RESID 211 (L): CB 39.430 39.430 41.631 -2.201 RESID 211 (L): H 8.640 8.640 7.581 1.059 RESID 212 (R): N 119.550 119.550 119.627 -0.077 RESID 212 (R): HA 4.220 4.220 3.983 0.237 RESID 212 (R): CA 57.400 57.400 59.204 -1.804 RESID 212 (R): CB 29.600 29.600 30.383 -0.783 RESID 212 (R): H 7.910 7.910 8.219 -0.309 RESID 213 (H): CA 56.200 56.200 58.876 -2.676 RESID 213 (H): CB 31.900 31.900 30.556 1.344 RESID 214 (S): N 116.366 116.366 116.501 -0.135 RESID 214 (S): HA 4.265 4.265 4.726 -0.461 RESID 214 (S): CA 61.100 61.100 58.377 2.723 RESID 214 (S): CB 63.100 63.100 62.983 0.117 RESID 214 (S): H 8.140 8.140 7.831 0.309 RESID 215 (L): N 130.565 130.565 120.990 9.575 RESID 215 (L): HA 4.730 4.730 4.944 -0.214 RESID 215 (L): CA 54.900 54.900 54.065 0.835 RESID 215 (L): CB 42.000 42.000 44.937 -2.937 RESID 215 (L): H 7.890 7.890 7.972 -0.082 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.672 -0.739 ----- RESID 4 (Q): -2.397 -0.228 ----- -0.924 -1.178 -0.118 RESID 5 (S): 4.305 1.493 ----- -0.443 1.083 0.484 RESID 6 (Q): 3.921 ----- ----- -0.926 -0.276 0.812 RESID 7 (W): -0.894 -0.277 ----- 1.017 -0.782 0.995 RESID 8 (D): 1.342 -0.345 ----- -0.189 -1.839 -0.175 RESID 9 (K): 0.379 -0.207 ----- -1.072 -1.080 0.238 RESID 10 (V): 3.784 -0.478 ----- -0.754 -0.183 -0.393 RESID 11 (K): 3.272 -0.047 ----- 0.195 -0.882 0.992 RESID 12 (D): -1.385 -0.371 ----- 0.082 -1.214 0.187 RESID 13 (F): -2.408 0.436 ----- -1.623 0.843 -0.076 RESID 14 (A): -0.362 0.349 ----- -0.181 -0.794 1.506 RESID 15 (N): 4.500 0.128 ----- 0.813 0.008 1.285 RESID 16 (V): -5.132 -0.069 ----- -3.083 0.143 0.427 RESID 17 (Y): -4.979 0.339 ----- -1.371 2.012 -0.205 RESID 18 (V): -6.808 0.771 ----- -2.699 -0.223 0.758 RESID 19 (D): 2.940 0.246 ----- -1.434 -2.005 0.708 RESID 20 (A): -3.739 0.091 ----- -1.337 -0.151 -1.024 RESID 21 (V): 0.347 -0.156 ----- 0.407 -1.377 -0.269 RESID 22 (K): 1.891 0.187 ----- 0.357 -0.445 -0.100 RESID 23 (D): 2.006 0.144 ----- -0.753 -1.874 1.008 RESID 24 (S): 3.405 -0.170 ----- 0.454 0.097 0.146 RESID 25 (G): -2.552 ----- ----- -2.285 ----- -0.093 RESID 26 (R): 2.871 0.199 ----- -4.471 -1.642 0.385 RESID 27 (D): 3.929 -0.290 ----- 1.731 -1.012 0.261 RESID 28 (Y): -0.018 0.221 ----- -2.491 -0.360 -0.166 RESID 29 (V): 4.644 0.514 ----- 1.495 -0.463 -0.121 RESID 30 (S): 1.458 -0.108 ----- -0.806 -0.685 1.248 RESID 31 (Q): -0.194 0.063 ----- -0.166 -0.849 0.354 RESID 32 (F): -2.645 0.054 ----- -0.665 -1.752 -0.469 RESID 33 (E): 4.155 1.205 ----- 0.402 0.243 0.482 RESID 34 (S): -3.549 0.049 ----- -2.206 0.421 0.471 RESID 35 (S): 1.392 0.251 ----- -3.930 1.465 -0.753 RESID 36 (S): -2.515 0.234 ----- -3.322 0.526 0.556 RESID 37 (L): 0.117 0.131 ----- -0.651 -0.614 0.885 RESID 38 (G): 3.741 ----- ----- -0.284 ----- -0.815 RESID 39 (Q): -1.555 0.054 ----- -1.412 0.280 0.513 RESID 40 (Q): -0.318 -0.039 ----- -1.014 0.329 -0.057 RESID 41 (L): -5.070 0.268 ----- -2.708 -0.227 0.138 RESID 42 (N): -1.519 0.153 ----- -2.727 -1.577 0.027 RESID 43 (L): -1.872 0.589 ----- -2.127 0.031 1.881 RESID 44 (N): 2.432 0.084 ----- -3.390 -2.321 1.024 RESID 45 (L): 1.317 -0.150 ----- -2.242 -0.325 1.335 RESID 46 (L): -2.706 0.212 ----- -3.141 -2.325 1.223 RESID 47 (E): 3.393 0.089 ----- -1.567 -0.371 -0.560 RESID 48 (N): -0.463 -0.173 ----- -2.514 0.036 -0.077 RESID 49 (W): -0.325 -0.244 ----- -3.817 -2.169 0.542 RESID 50 (D): 6.219 0.205 ----- -2.707 -1.188 0.488 RESID 51 (T): 2.573 -0.167 ----- -0.168 -0.946 -0.113 RESID 52 (L): 1.323 0.188 ----- -1.299 -0.612 -0.050 RESID 53 (G): -0.330 ----- ----- 0.321 ----- 0.145 RESID 54 (S): -3.463 -0.060 ----- -2.470 -0.827 -0.152 RESID 55 (T): 2.969 -0.408 ----- 0.083 -0.595 0.465 RESID 56 (V): 5.876 -0.755 ----- 5.593 -1.131 -0.006 RESID 57 (S): 0.443 -0.086 ----- 0.006 -0.440 -0.826 RESID 58 (Q): 14.065 -0.004 ----- -0.511 0.440 -0.329 RESID 59 (L): 2.547 0.223 ----- -4.019 0.115 -0.390 RESID 60 (Q): 1.674 0.127 ----- -2.743 0.017 -0.348 RESID 61 (E): 1.853 0.238 ----- -2.400 -0.889 0.114 RESID 62 (R): 0.609 -0.042 ----- -0.351 -1.210 -0.574 RESID 63 (L): -1.967 -0.006 ----- -1.120 -0.240 0.538 RESID 64 (G): -3.420 ----- ----- -3.916 ----- -1.117 RESID 65 (P): ----- ----- ----- -2.022 -0.143 ----- RESID 66 (L): 4.057 0.321 ----- -5.859 2.135 0.492 RESID 67 (T): -0.745 0.357 ----- -6.808 2.513 -0.292 RESID 68 (R): 0.013 0.212 ----- -0.316 -1.025 1.396 RESID 69 (D): -3.795 -0.125 ----- -2.269 -1.198 0.226 RESID 70 (F): 0.851 0.239 ----- 1.208 0.598 0.325 RESID 71 (W): -2.230 0.792 ----- -3.320 -0.591 -0.079 RESID 72 (D): 3.804 0.867 ----- -1.014 -0.314 0.667 RESID 73 (N): -1.386 -0.142 ----- -1.945 1.173 -0.065 RESID 74 (L): 3.734 -0.030 ----- -2.958 -0.801 -0.086 RESID 75 (E): 0.750 0.192 ----- -0.928 -0.353 0.421 RESID 76 (K): -0.713 0.001 ----- -0.373 0.036 0.293 RESID 77 (E): -3.347 0.321 ----- -5.377 -1.067 0.507 RESID 78 (T): 7.865 0.508 ----- 1.327 1.033 -0.843 RESID 79 (D): -1.819 0.124 ----- 0.076 -1.551 1.132 RESID 80 (W): 1.850 -0.071 ----- -1.077 -3.375 -0.206 RESID 81 (V): 1.419 0.409 ----- -5.048 -1.883 -0.835 RESID 82 (R): -0.696 0.497 ----- -0.912 -0.300 -1.398 RESID 83 (Q): -0.412 0.243 ----- -2.890 0.319 0.366 RESID 84 (E): 0.498 0.159 ----- -0.988 -0.465 -0.420 RESID 85 (M): -2.627 0.292 ----- -4.300 0.845 0.828 RESID 86 (N): 2.589 0.099 ----- -0.258 -0.946 0.837 RESID 87 (K): -0.166 0.177 ----- -0.227 -1.183 -0.235 RESID 88 (D): 1.951 0.061 ----- -0.542 -1.210 -0.584 RESID 89 (L): 2.557 0.549 ----- -1.616 -1.247 1.456 RESID 90 (E): 1.962 -0.094 ----- 0.527 -1.186 0.484 RESID 91 (E): -1.081 -0.014 ----- -0.760 -1.310 -0.643 RESID 92 (V): 6.190 -0.046 ----- -0.258 -2.886 0.131 RESID 93 (K): 3.371 -0.421 ----- 1.527 -0.880 1.287 RESID 94 (Q): -0.341 -0.245 ----- -0.168 -0.726 -0.444 RESID 95 (K): -0.449 -0.046 ----- -0.851 -1.306 -0.131 RESID 96 (V): -5.034 0.340 ----- -4.173 -0.048 0.401 RESID 97 (Q): 2.139 0.065 ----- 0.453 -1.672 -0.843 RESID 98 (P): ----- ----- ----- 2.291 -1.775 ----- RESID 99 (Y): 2.655 0.318 ----- 0.329 1.439 -0.136 RESID 100 (L): 1.498 -0.600 ----- 4.100 -2.942 -0.082 RESID 101 (D): -0.119 -0.993 ----- 4.217 -1.083 -0.052 RESID 102 (E): 0.537 0.229 ----- 0.553 2.368 -0.066 RESID 103 (F): 4.808 0.399 ----- -3.993 0.849 0.765 RESID 104 (Q): 4.973 0.217 ----- -3.624 0.918 -0.693 RESID 105 (K): -1.006 0.103 ----- -1.639 -0.272 0.111 RESID 106 (K): -2.421 0.015 ----- -1.376 0.227 -0.450 RESID 107 (W): -0.362 0.117 ----- -6.133 -0.775 0.527 RESID 108 (K): 0.789 0.574 ----- -0.514 -1.652 -0.382 RESID 109 (E): 0.489 -0.083 ----- -1.191 -0.685 0.274 RESID 110 (D): 1.425 -0.118 ----- 0.222 -0.599 -0.269 RESID 111 (V): 6.412 ----- ----- -0.071 -0.005 1.549 RESID 112 (E): -0.576 0.201 ----- -1.035 -1.612 0.088 RESID 113 (L): 2.629 0.632 ----- -3.863 0.394 0.563 RESID 114 (Y): 0.379 0.494 ----- -4.495 -0.458 0.324 RESID 115 (R): 0.608 1.253 ----- -3.814 0.859 -0.164 RESID 116 (Q): -0.364 0.456 ----- -0.918 -0.224 0.658 RESID 117 (K): -0.936 0.299 ----- -1.752 0.554 0.317 RESID 118 (A): 1.903 0.235 ----- -0.920 -0.338 -0.030 RESID 119 (S): 1.917 -0.524 ----- 1.591 -0.633 0.338 RESID 120 (P): ----- ----- ----- 0.062 -0.702 ----- RESID 121 (Q): -6.021 0.341 ----- -3.168 0.692 -0.069 RESID 122 (G): 2.447 ----- ----- -1.847 ----- -0.473 RESID 123 (A): -0.027 0.091 ----- -2.681 -0.078 0.127 RESID 124 (E): 2.138 0.131 ----- -1.539 -0.069 0.566 RESID 125 (L): -1.066 0.163 ----- -2.520 -0.390 -0.470 RESID 126 (Q): 3.845 0.196 ----- -2.523 -0.279 -0.171 RESID 127 (E): 1.005 0.478 ----- -1.447 -1.794 0.435 RESID 128 (S): 4.357 -0.154 ----- -3.024 0.228 0.391 RESID 129 (A): 6.598 ----- ----- -0.765 -0.677 0.035 RESID 130 (R): 2.521 -0.171 ----- -1.186 1.145 0.626 RESID 131 (Q): -2.195 -0.101 ----- -0.606 -0.384 -0.105 RESID 132 (K): -1.423 -0.243 ----- -0.034 -1.109 -0.733 RESID 133 (L): 2.243 0.096 ----- -1.335 -2.793 0.823 RESID 134 (Q): -2.273 0.187 ----- -2.565 2.892 -0.920 RESID 135 (E): 5.156 -0.333 ----- 1.093 -0.069 -0.125 RESID 136 (L): -1.397 -0.258 ----- -0.596 -1.319 0.271 RESID 137 (Q): 1.237 -0.268 ----- 0.069 -3.485 -0.525 RESID 138 (G): -0.986 ----- ----- -1.107 ----- -0.077 RESID 139 (R): -7.929 -0.256 ----- -0.208 -1.909 -0.500 RESID 140 (L): 8.744 0.278 ----- 0.084 1.006 -0.427 RESID 141 (S): 3.810 -0.107 ----- -2.470 -0.751 0.353 RESID 142 (P): ----- ----- ----- 0.381 -0.351 ----- RESID 143 (V): -0.030 0.316 ----- 0.272 0.940 0.170 RESID 144 (A): 3.992 0.108 ----- -1.001 0.108 0.206 RESID 145 (E): 1.479 -0.059 ----- -0.188 -0.366 0.876 RESID 146 (E): 0.269 0.007 ----- -0.103 -0.186 0.036 RESID 147 (F): -1.401 0.156 ----- -1.909 1.893 0.407 RESID 148 (R): -1.086 -0.021 ----- -1.467 0.019 0.175 RESID 149 (D): -0.238 -0.167 ----- -2.764 0.116 -0.224 RESID 150 (R): 7.232 0.083 ----- -1.618 0.283 -0.185 RESID 152 (R): ----- ----- ----- -3.799 -0.199 ----- RESID 153 (T): 1.569 0.278 ----- -4.710 1.202 0.129 RESID 154 (H): 6.380 0.138 ----- -2.036 0.923 -0.231 RESID 155 (V): 2.742 0.664 ----- -3.415 0.926 0.598 RESID 156 (D): -0.002 0.171 ----- -0.370 -0.753 -0.047 RESID 157 (S): -0.263 0.098 ----- 0.217 -0.788 0.827 RESID 158 (L): 0.668 0.469 ----- -1.483 -1.052 0.143 RESID 159 (R): 2.356 0.373 ----- -2.566 -1.159 0.439 RESID 160 (T): -0.339 -0.195 ----- -0.823 0.610 0.698 RESID 161 (Q): 5.401 -0.247 ----- -0.002 -2.841 0.236 RESID 162 (L): -4.793 -0.623 ----- 1.415 0.205 0.286 RESID 163 (A): -0.989 0.100 ----- -0.076 -1.176 -0.828 RESID 164 (P): ----- ----- ----- -2.744 0.361 ----- RESID 165 (H): 3.066 0.226 ----- -3.637 -0.905 0.073 RESID 166 (S): 1.543 0.622 ----- -0.725 0.515 0.263 RESID 167 (E): -0.306 -0.066 ----- 3.210 1.681 -0.017 RESID 168 (Q): 1.935 0.208 ----- -3.526 -0.596 0.422 RESID 170 (R): ----- ----- ----- -1.027 -1.314 ----- RESID 171 (E): -1.783 -0.095 ----- -1.791 -0.455 -0.277 RESID 172 (S): -0.348 0.152 ----- -4.119 0.028 -0.203 RESID 173 (L): 2.939 0.256 ----- -2.814 -0.054 0.543 RESID 174 (A): 5.076 0.442 ----- 0.540 -0.793 0.740 RESID 175 (Q): -1.157 0.038 ----- 0.744 -1.010 0.446 RESID 176 (R): -1.254 0.277 ----- -2.321 -0.550 -0.180 RESID 177 (L): -0.587 0.299 ----- -1.038 -0.619 0.884 RESID 178 (A): -0.304 -0.035 ----- -0.118 -1.085 1.098 RESID 179 (E): -1.906 0.157 ----- -2.592 -0.696 -0.435 RESID 180 (L): -0.443 0.330 ----- -1.923 -0.239 0.325 RESID 181 (K): -0.959 0.497 ----- 3.408 -0.672 -0.221 RESID 182 (S): -0.605 0.037 ----- -1.938 -1.103 -0.199 RESID 183 (N): 7.682 -0.548 ----- 3.078 -0.123 0.629 RESID 184 (P): ----- ----- ----- 0.138 0.580 ----- RESID 185 (T): -5.508 0.182 ----- -4.574 -0.299 0.018 RESID 186 (L): 5.573 -0.296 ----- -0.641 -2.700 0.638 RESID 187 (N): 1.853 -0.434 ----- 0.347 -1.683 -0.329 RESID 188 (E): 2.532 -0.196 ----- 5.031 4.136 -0.462 RESID 189 (Y): -1.654 -0.176 ----- -0.584 -0.853 0.530 RESID 190 (H): -2.260 0.081 ----- 0.674 1.562 -0.248 RESID 191 (S): -0.781 0.045 ----- -2.122 -0.432 -0.005 RESID 192 (S): 9.491 0.626 ----- 0.780 0.315 -0.218 RESID 193 (A): 7.209 0.552 ----- -1.757 0.208 -0.134 RESID 194 (K): 10.716 -0.304 ----- 0.070 -2.107 -0.112 RESID 195 (S): 0.668 -0.352 ----- 1.742 1.189 0.199 RESID 196 (H): -0.471 -0.142 ----- -3.220 -1.299 -0.204 RESID 197 (L): -4.058 0.134 ----- -4.229 -1.655 -0.729 RESID 198 (K): -1.460 0.122 ----- -1.714 0.180 -0.878 RESID 199 (S): -1.875 1.353 ----- 1.621 0.726 0.598 RESID 200 (L): 1.407 0.084 ----- -1.950 -0.594 0.223 RESID 201 (G): 4.012 ----- ----- -2.358 ----- 0.039 RESID 202 (E): 5.696 -0.031 ----- -1.824 2.610 0.021 RESID 203 (K): ----- ----- ----- 0.486 -0.112 ----- RESID 204 (A): 2.348 -0.278 ----- 1.169 -2.640 0.925 RESID 205 (R): 2.144 -0.057 ----- 1.820 -0.426 -0.175 RESID 206 (P): ----- ----- ----- -1.036 1.157 ----- RESID 207 (A): 1.538 -0.037 ----- -1.725 -1.573 -0.017 RESID 208 (L): 0.235 0.188 ----- -1.421 -1.422 0.416 RESID 209 (E): 1.124 0.245 ----- -3.307 0.341 -0.142 RESID 210 (D): 1.793 -0.235 ----- -2.100 -3.643 0.303 RESID 211 (L): 2.641 -0.075 ----- 0.468 -2.201 1.059 RESID 212 (R): -0.077 0.237 ----- -1.804 -0.783 -0.309 RESID 213 (H): ----- ----- ----- -2.676 1.344 ----- RESID 214 (S): -0.135 -0.461 ----- 2.723 0.117 0.309 RESID 215 (L): 9.575 -0.214 ----- 0.835 -2.937 -0.082 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 200 Average Difference: -0.972 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 204 Average Difference: -0.091 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.257 ppm Count: 212 Average Difference: 1.144 +/- 1.951 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 205 Average Difference: 0.442 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 200 Average Difference: -0.141 +/- 0.562 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 121.480 0.198 RESID 2 (E): HA 4.488 4.488 4.628 -0.140 RESID 2 (E): CA 56.418 56.418 54.778 1.641 RESID 2 (E): CB 29.014 29.014 30.898 -1.884 RESID 2 (E): H 8.276 8.276 8.435 -0.159 RESID 3 (P): CA 62.923 62.923 63.007 -0.084 RESID 3 (P): CB 31.547 31.547 32.871 -1.324 RESID 4 (Q): N 121.147 121.147 118.546 2.601 RESID 4 (Q): HA 4.349 4.349 4.476 -0.127 RESID 4 (Q): CA 55.450 55.450 57.304 -1.854 RESID 4 (Q): CB 28.854 28.854 29.342 -0.488 RESID 4 (Q): H 8.500 8.500 9.187 -0.687 RESID 5 (S): N 117.429 117.429 112.018 5.411 RESID 5 (S): HA 4.329 4.329 3.803 0.526 RESID 5 (S): CA 58.100 58.100 58.424 -0.324 RESID 5 (S): CB 63.485 63.485 63.021 0.464 RESID 5 (S): H 8.370 8.370 7.991 0.379 RESID 6 (Q): N 123.803 123.803 122.444 1.359 RESID 6 (Q): CA 56.330 56.330 59.003 -2.673 RESID 6 (Q): CB 28.800 28.800 28.153 0.647 RESID 6 (Q): H 8.620 8.620 8.702 -0.082 RESID 7 (W): N 119.022 119.022 119.539 -0.517 RESID 7 (W): HA 4.394 4.394 4.504 -0.110 RESID 7 (W): CA 59.800 59.800 59.138 0.662 RESID 7 (W): CB 27.800 27.800 28.724 -0.924 RESID 7 (W): H 7.970 7.970 8.280 -0.310 RESID 8 (D): N 121.678 121.678 121.043 0.635 RESID 8 (D): HA 4.409 4.409 4.156 0.253 RESID 8 (D): CA 56.912 56.912 57.133 -0.221 RESID 8 (D): CB 38.400 38.400 39.780 -1.380 RESID 8 (D): H 8.440 8.440 7.414 1.026 RESID 9 (K): N 120.616 120.616 120.489 0.127 RESID 9 (K): HA 4.090 4.090 4.157 -0.067 RESID 9 (K): CA 58.277 58.277 58.764 -0.487 RESID 9 (K): CB 31.550 31.550 32.430 -0.880 RESID 9 (K): H 7.830 7.830 7.369 0.461 RESID 10 (V): N 118.491 118.491 114.941 3.550 RESID 10 (V): HA 3.830 3.830 4.219 -0.389 RESID 10 (V): CA 65.630 65.630 66.922 -1.292 RESID 10 (V): CB 31.300 31.300 31.299 0.001 RESID 10 (V): H 7.160 7.160 7.957 -0.797 RESID 11 (K): N 122.210 122.210 118.939 3.271 RESID 11 (K): HA 3.880 3.880 3.910 -0.030 RESID 11 (K): CA 59.460 59.460 59.348 0.112 RESID 11 (K): CB 31.200 31.200 32.078 -0.877 RESID 11 (K): H 8.660 8.660 7.800 0.860 RESID 12 (D): N 119.553 119.553 120.523 -0.970 RESID 12 (D): HA 4.140 4.140 4.361 -0.221 RESID 12 (D): CA 57.381 57.381 56.815 0.566 RESID 12 (D): CB 39.800 39.800 40.657 -0.857 RESID 12 (D): H 7.790 7.790 7.859 -0.069 RESID 13 (F): N 116.500 116.500 119.086 -2.586 RESID 13 (F): HA 4.690 4.690 4.216 0.474 RESID 13 (F): CA 58.662 58.662 60.376 -1.714 RESID 13 (F): CB 38.700 38.700 37.914 0.786 RESID 13 (F): H 7.680 7.680 7.726 -0.046 RESID 14 (A): N 122.209 122.209 122.786 -0.577 RESID 14 (A): HA 4.008 4.008 3.706 0.302 RESID 14 (A): CA 54.550 54.550 54.718 -0.168 RESID 14 (A): CB 17.250 17.250 17.852 -0.602 RESID 14 (A): H 8.760 8.760 7.320 1.440 RESID 15 (N): N 119.553 119.553 115.779 3.774 RESID 15 (N): HA 4.520 4.520 4.342 0.178 RESID 15 (N): CA 56.084 56.084 55.156 0.928 RESID 15 (N): CB 38.544 38.544 38.490 0.054 RESID 15 (N): H 8.930 8.930 7.519 1.411 RESID 16 (V): N 116.897 116.897 121.432 -4.535 RESID 16 (V): HA 3.590 3.590 3.665 -0.075 RESID 16 (V): CA 64.600 64.600 67.548 -2.948 RESID 16 (V): CB 31.800 31.800 31.630 0.170 RESID 16 (V): H 7.870 7.870 7.560 0.310 RESID 17 (Y): N 112.116 112.116 117.913 -5.797 RESID 17 (Y): HA 4.751 4.751 4.279 0.472 RESID 17 (Y): CA 59.040 59.040 61.038 -1.998 RESID 17 (Y): CB 39.060 39.060 37.182 1.877 RESID 17 (Y): H 8.000 8.000 8.368 -0.368 RESID 18 (V): N 114.241 114.241 120.988 -6.747 RESID 18 (V): HA 4.220 4.220 3.478 0.742 RESID 18 (V): CA 63.520 63.520 66.745 -3.225 RESID 18 (V): CB 31.128 31.128 31.350 -0.222 RESID 18 (V): H 7.600 7.600 6.733 0.867 RESID 19 (D): N 123.272 123.272 119.830 3.442 RESID 19 (D): HA 4.523 4.523 4.383 0.140 RESID 19 (D): CA 56.445 56.445 57.084 -0.639 RESID 19 (D): CB 38.700 38.700 40.700 -2.000 RESID 19 (D): H 8.890 8.890 8.116 0.774 RESID 20 (A): N 118.491 118.491 122.629 -4.138 RESID 20 (A): HA 4.230 4.230 4.303 -0.073 RESID 20 (A): CA 54.100 54.100 55.388 -1.288 RESID 20 (A): CB 18.760 18.760 19.022 -0.262 RESID 20 (A): H 6.630 6.630 7.608 -0.978 RESID 21 (V): N 116.897 116.897 117.137 -0.240 RESID 21 (V): HA 3.664 3.664 3.889 -0.225 RESID 21 (V): CA 66.200 66.200 65.918 0.282 RESID 21 (V): CB 30.460 30.460 31.788 -1.327 RESID 21 (V): H 7.410 7.410 7.785 -0.375 RESID 22 (K): N 121.147 121.147 119.258 1.889 RESID 22 (K): HA 4.222 4.222 4.053 0.169 RESID 22 (K): CA 59.300 59.300 59.046 0.254 RESID 22 (K): CB 31.100 31.100 31.598 -0.498 RESID 22 (K): H 8.180 8.180 8.447 -0.267 RESID 23 (D): N 121.278 121.278 119.804 1.474 RESID 23 (D): HA 4.566 4.566 4.476 0.090 RESID 23 (D): CA 56.300 56.300 57.054 -0.754 RESID 23 (D): CB 38.800 38.800 40.739 -1.939 RESID 23 (D): H 8.860 8.860 7.911 0.949 RESID 24 (S): N 118.491 118.491 115.196 3.295 RESID 24 (S): HA 4.132 4.132 3.698 0.434 RESID 24 (S): CA 61.600 61.600 60.914 0.686 RESID 24 (S): CB 62.442 62.442 62.093 0.349 RESID 24 (S): H 7.950 7.950 7.890 0.060 RESID 25 (G): N 108.377 108.377 110.761 -2.384 RESID 25 (G): CA 44.400 44.400 46.638 -2.238 RESID 25 (G): H 7.560 7.560 7.636 -0.076 RESID 26 (R): N 124.240 124.240 121.826 2.414 RESID 26 (R): HA 4.303 4.303 4.124 0.179 RESID 26 (R): CA 54.000 54.000 59.269 -5.269 RESID 26 (R): CB 28.240 28.240 30.040 -1.800 RESID 26 (R): H 8.200 8.200 7.730 0.470 RESID 27 (D): N 121.678 121.678 118.841 2.837 RESID 27 (D): HA 4.211 4.211 4.562 -0.351 RESID 27 (D): CA 58.380 58.380 57.075 1.305 RESID 27 (D): CB 40.400 40.400 41.470 -1.070 RESID 27 (D): H 7.880 7.880 7.670 0.210 RESID 28 (Y): N 121.440 121.440 122.061 -0.621 RESID 28 (Y): HA 4.480 4.480 4.423 0.057 RESID 28 (Y): CA 57.800 57.800 59.932 -2.132 RESID 28 (Y): CB 38.322 38.322 38.667 -0.345 RESID 28 (Y): H 8.020 8.020 8.250 -0.230 RESID 29 (V): N 123.272 123.272 118.745 4.527 RESID 29 (V): HA 4.040 4.040 3.395 0.645 RESID 29 (V): CA 66.400 66.400 64.785 1.615 RESID 29 (V): CB 30.500 30.500 30.912 -0.412 RESID 29 (V): H 8.280 8.280 8.173 0.107 RESID 30 (S): N 117.429 117.429 116.023 1.406 RESID 30 (S): HA 4.000 4.000 4.087 -0.087 RESID 30 (S): CA 61.070 61.070 62.004 -0.934 RESID 30 (S): CB 62.000 62.000 62.817 -0.817 RESID 30 (S): H 8.930 8.930 7.531 1.399 RESID 31 (Q): N 121.147 121.147 121.353 -0.206 RESID 31 (Q): HA 4.136 4.136 4.049 0.087 RESID 31 (Q): CA 58.210 58.210 58.650 -0.440 RESID 31 (Q): CB 27.600 27.600 28.407 -0.807 RESID 31 (Q): H 7.740 7.740 7.461 0.279 RESID 32 (F): N 117.429 117.429 120.088 -2.659 RESID 32 (F): HA 4.020 4.020 4.008 0.012 RESID 32 (F): CA 60.600 60.600 61.378 -0.778 RESID 32 (F): CB 36.896 36.896 38.753 -1.857 RESID 32 (F): H 7.200 7.200 7.690 -0.490 RESID 33 (E): N 122.210 122.210 118.741 3.469 RESID 33 (E): HA 4.769 4.769 3.603 1.166 RESID 33 (E): CA 59.220 59.220 58.868 0.352 RESID 33 (E): CB 29.240 29.240 28.976 0.264 RESID 33 (E): H 8.160 8.160 7.762 0.398 RESID 34 (S): N 109.991 109.991 114.010 -4.019 RESID 34 (S): HA 4.309 4.309 4.251 0.058 RESID 34 (S): CA 58.240 58.240 60.719 -2.479 RESID 34 (S): CB 63.260 63.260 62.837 0.423 RESID 34 (S): H 7.890 7.890 7.778 0.112 RESID 35 (S): N 120.085 120.085 118.790 1.295 RESID 35 (S): HA 4.354 4.354 4.108 0.246 RESID 35 (S): CA 58.100 58.100 61.877 -3.777 RESID 35 (S): CB 64.398 64.398 62.817 1.581 RESID 35 (S): H 7.420 7.420 8.064 -0.644 RESID 36 (S): N 116.130 116.130 118.713 -2.583 RESID 36 (S): HA 4.350 4.350 4.107 0.243 RESID 36 (S): CA 58.600 58.600 61.970 -3.370 RESID 36 (S): CB 63.370 63.370 62.838 0.532 RESID 36 (S): H 8.100 8.100 7.552 0.548 RESID 37 (L): N 121.678 121.678 121.494 0.184 RESID 37 (L): HA 4.222 4.222 4.101 0.121 RESID 37 (L): CA 56.400 56.400 57.034 -0.634 RESID 37 (L): CB 41.200 41.200 41.830 -0.630 RESID 37 (L): H 8.290 8.290 7.414 0.876 RESID 38 (G): N 108.400 108.400 105.682 2.718 RESID 38 (G): CA 46.220 46.220 46.551 -0.331 RESID 38 (G): H 7.280 7.280 8.076 -0.796 RESID 39 (Q): N 120.920 120.920 122.711 -1.791 RESID 39 (Q): HA 4.092 4.092 4.087 0.005 RESID 39 (Q): CA 57.423 57.423 58.895 -1.472 RESID 39 (Q): CB 28.847 28.847 28.469 0.378 RESID 39 (Q): H 8.360 8.360 7.974 0.386 RESID 40 (Q): N 118.648 118.648 118.952 -0.304 RESID 40 (Q): HA 4.040 4.040 4.084 -0.044 RESID 40 (Q): CA 57.471 57.471 58.367 -0.896 RESID 40 (Q): CB 28.777 28.777 28.325 0.452 RESID 40 (Q): H 7.630 7.630 7.719 -0.089 RESID 41 (L): N 116.800 116.800 121.923 -5.123 RESID 41 (L): HA 4.222 4.222 3.993 0.229 RESID 41 (L): CA 55.400 55.400 58.176 -2.776 RESID 41 (L): CB 41.754 41.754 42.093 -0.339 RESID 41 (L): H 8.010 8.010 7.824 0.186 RESID 42 (N): N 115.840 115.840 117.324 -1.484 RESID 42 (N): HA 4.485 4.485 4.414 0.071 RESID 42 (N): CA 53.500 53.500 56.248 -2.748 RESID 42 (N): CB 37.000 37.000 38.713 -1.713 RESID 42 (N): H 7.840 7.840 7.733 0.107 RESID 43 (L): N 118.490 118.490 121.154 -2.664 RESID 43 (L): HA 4.480 4.480 4.315 0.165 RESID 43 (L): CA 55.502 55.502 57.749 -2.247 RESID 43 (L): CB 41.200 41.200 41.241 -0.041 RESID 43 (L): H 9.670 9.670 8.013 1.657 RESID 44 (N): N 119.553 119.553 117.326 2.227 RESID 44 (N): HA 4.520 4.520 4.536 -0.016 RESID 44 (N): CA 52.770 52.770 56.663 -3.893 RESID 44 (N): CB 36.200 36.200 38.512 -2.312 RESID 44 (N): H 8.950 8.950 8.193 0.757 RESID 45 (L): N 119.553 119.553 117.676 1.877 RESID 45 (L): HA 4.048 4.048 4.564 -0.516 RESID 45 (L): CA 55.569 55.569 57.416 -1.847 RESID 45 (L): CB 41.250 41.250 41.546 -0.296 RESID 45 (L): H 8.970 8.970 7.790 1.180 RESID 46 (L): N 116.900 116.900 119.403 -2.503 RESID 46 (L): HA 4.351 4.351 4.264 0.087 RESID 46 (L): CA 54.684 54.684 57.449 -2.765 RESID 46 (L): CB 39.800 39.800 42.590 -2.789 RESID 46 (L): H 8.450 8.450 7.489 0.961 RESID 47 (E): N 122.741 122.741 118.327 4.414 RESID 47 (E): HA 4.018 4.018 4.064 -0.046 RESID 47 (E): CA 58.280 58.280 58.886 -0.606 RESID 47 (E): CB 28.800 28.800 29.248 -0.448 RESID 47 (E): H 7.490 7.490 8.256 -0.766 RESID 48 (N): N 117.200 117.200 118.867 -1.667 RESID 48 (N): HA 4.300 4.300 4.460 -0.160 RESID 48 (N): CA 53.550 53.550 55.394 -1.844 RESID 48 (N): CB 38.490 38.490 37.781 0.709 RESID 48 (N): H 8.450 8.450 8.471 -0.021 RESID 49 (W): N 119.320 119.320 120.362 -1.042 RESID 49 (W): HA 4.300 4.300 4.411 -0.111 RESID 49 (W): CA 56.200 56.200 59.824 -3.624 RESID 49 (W): CB 27.800 27.800 29.521 -1.721 RESID 49 (W): H 8.050 8.050 7.749 0.301 RESID 50 (D): N 124.860 124.860 114.504 10.356 RESID 50 (D): HA 4.690 4.690 4.533 0.157 RESID 50 (D): CA 54.180 54.180 54.777 -0.597 RESID 50 (D): CB 40.318 40.318 41.604 -1.286 RESID 50 (D): H 8.470 8.470 8.006 0.464 RESID 51 (T): N 114.240 114.240 116.277 -2.037 RESID 51 (T): HA 4.250 4.250 4.119 0.131 RESID 51 (T): CA 61.800 61.800 64.614 -2.814 RESID 51 (T): CB 69.000 69.000 69.437 -0.437 RESID 51 (T): H 7.920 7.920 8.131 -0.211 RESID 52 (L): N 124.335 124.335 119.708 4.627 RESID 52 (L): HA 4.261 4.261 4.011 0.250 RESID 52 (L): CA 54.800 54.800 55.539 -0.739 RESID 52 (L): CB 41.200 41.200 40.376 0.824 RESID 52 (L): H 8.000 8.000 7.973 0.027 RESID 53 (G): N 109.991 109.991 108.405 1.586 RESID 53 (G): CA 44.700 44.700 45.108 -0.408 RESID 53 (G): H 8.450 8.450 8.121 0.329 RESID 54 (S): N 113.710 113.710 115.260 -1.550 RESID 54 (S): HA 4.480 4.480 4.163 0.317 RESID 54 (S): CA 57.300 57.300 59.338 -2.038 RESID 54 (S): CB 63.100 63.100 62.902 0.198 RESID 54 (S): H 8.060 8.060 7.908 0.152 RESID 55 (T): N 116.897 116.897 114.544 2.353 RESID 55 (T): HA 4.044 4.044 4.311 -0.267 RESID 55 (T): CA 61.700 61.700 62.394 -0.694 RESID 55 (T): CB 69.800 69.800 70.106 -0.306 RESID 55 (T): H 8.210 8.210 8.075 0.135 RESID 56 (V): N 123.300 123.300 118.523 4.777 RESID 56 (V): HA 3.793 3.793 3.858 -0.065 RESID 56 (V): CA 66.384 66.384 63.703 2.680 RESID 56 (V): CB 30.268 30.268 30.858 -0.590 RESID 56 (V): H 8.280 8.280 7.747 0.533 RESID 57 (S): N 117.429 117.429 114.301 3.128 RESID 57 (S): HA 4.136 4.136 4.579 -0.443 RESID 57 (S): CA 61.100 61.100 58.840 2.260 RESID 57 (S): CB 62.800 62.800 63.688 -0.888 RESID 57 (S): H 7.850 7.850 8.158 -0.308 RESID 58 (Q): N 128.580 128.580 116.665 11.915 RESID 58 (Q): HA 4.260 4.260 4.521 -0.261 RESID 58 (Q): CA 56.642 56.642 56.690 -0.048 RESID 58 (Q): CB 29.023 29.023 29.097 -0.074 RESID 58 (Q): H 7.990 7.990 8.043 -0.053 RESID 59 (L): N 122.210 122.210 118.997 3.213 RESID 59 (L): HA 4.310 4.310 4.277 0.033 RESID 59 (L): CA 55.300 55.300 58.312 -3.012 RESID 59 (L): CB 41.160 41.160 41.120 0.040 RESID 59 (L): H 8.050 8.050 7.904 0.146 RESID 60 (Q): N 120.085 120.085 119.544 0.541 RESID 60 (Q): HA 4.222 4.222 4.150 0.072 RESID 60 (Q): CA 55.960 55.960 59.437 -3.477 RESID 60 (Q): CB 27.900 27.900 28.207 -0.307 RESID 60 (Q): H 8.210 8.210 8.641 -0.431 RESID 61 (E): N 120.920 120.920 117.809 3.111 RESID 61 (E): HA 4.216 4.216 4.005 0.211 RESID 61 (E): CA 56.900 56.900 59.270 -2.370 RESID 61 (E): CB 28.500 28.500 28.686 -0.186 RESID 61 (E): H 8.590 8.590 8.828 -0.238 RESID 62 (R): N 118.833 118.833 118.866 -0.033 RESID 62 (R): HA 4.161 4.161 4.163 -0.002 RESID 62 (R): CA 58.030 58.030 58.228 -0.198 RESID 62 (R): CB 29.400 29.400 30.215 -0.816 RESID 62 (R): H 7.680 7.680 7.450 0.230 RESID 63 (L): N 118.790 118.790 120.380 -1.590 RESID 63 (L): HA 4.100 4.100 4.102 -0.002 RESID 63 (L): CA 56.360 56.360 57.523 -1.163 RESID 63 (L): CB 41.130 41.130 41.390 -0.260 RESID 63 (L): H 8.320 8.320 7.795 0.525 RESID 64 (G): N 104.679 104.679 108.151 -3.472 RESID 64 (G): CA 44.145 44.145 48.068 -3.923 RESID 64 (G): H 7.220 7.220 8.283 -1.063 RESID 65 (P): CA 62.817 62.817 64.865 -2.049 RESID 65 (P): CB 31.290 31.290 31.428 -0.138 RESID 66 (L): N 124.866 124.866 120.799 4.067 RESID 66 (L): HA 4.609 4.609 4.326 0.283 RESID 66 (L): CA 52.900 52.900 58.758 -5.858 RESID 66 (L): CB 43.200 43.200 41.070 2.130 RESID 66 (L): H 8.550 8.550 8.014 0.536 RESID 67 (T): N 112.116 112.116 113.105 -0.989 RESID 67 (T): HA 4.824 4.824 4.501 0.323 RESID 67 (T): CA 59.240 59.240 66.109 -6.870 RESID 67 (T): CB 71.550 71.550 69.062 2.488 RESID 67 (T): H 7.650 7.650 7.975 -0.325 RESID 68 (R): N 120.085 120.085 120.139 -0.054 RESID 68 (R): HA 4.230 4.230 3.963 0.267 RESID 68 (R): CA 58.600 58.600 59.068 -0.468 RESID 68 (R): CB 28.900 28.900 29.929 -1.029 RESID 68 (R): H 8.950 8.950 7.583 1.367 RESID 69 (D): N 116.366 116.366 120.091 -3.725 RESID 69 (D): HA 4.249 4.249 4.364 -0.115 RESID 69 (D): CA 56.100 56.100 58.394 -2.294 RESID 69 (D): CB 39.550 39.550 40.721 -1.171 RESID 69 (D): H 8.100 8.100 7.829 0.271 RESID 70 (F): N 119.553 119.553 118.906 0.647 RESID 70 (F): HA 4.090 4.090 3.931 0.159 RESID 70 (F): CA 60.700 60.700 59.265 1.435 RESID 70 (F): CB 38.100 38.100 37.592 0.508 RESID 70 (F): H 7.420 7.420 7.120 0.300 RESID 71 (W): N 120.085 120.085 122.332 -2.247 RESID 71 (W): HA 4.044 4.044 3.289 0.755 RESID 71 (W): CA 58.100 58.100 61.530 -3.430 RESID 71 (W): CB 28.100 28.100 28.716 -0.616 RESID 71 (W): H 6.950 6.950 7.094 -0.144 RESID 72 (D): N 121.450 121.450 117.680 3.770 RESID 72 (D): HA 4.310 4.310 3.420 0.890 RESID 72 (D): CA 55.350 55.350 56.469 -1.119 RESID 72 (D): CB 40.000 40.000 40.303 -0.303 RESID 72 (D): H 8.350 8.350 7.752 0.598 RESID 73 (N): N 117.200 117.200 118.498 -1.298 RESID 73 (N): HA 4.220 4.220 4.357 -0.137 RESID 73 (N): CA 54.500 54.500 56.464 -1.964 RESID 73 (N): CB 40.000 40.000 38.850 1.150 RESID 73 (N): H 7.700 7.700 7.660 0.040 RESID 74 (L): N 123.600 123.600 120.048 3.552 RESID 74 (L): HA 4.350 4.350 4.382 -0.032 RESID 74 (L): CA 54.700 54.700 57.737 -3.037 RESID 74 (L): CB 41.400 41.400 42.209 -0.809 RESID 74 (L): H 8.330 8.330 8.457 -0.127 RESID 75 (E): N 121.400 121.400 120.483 0.917 RESID 75 (E): HA 4.000 4.000 3.780 0.220 RESID 75 (E): CA 58.200 58.200 59.175 -0.975 RESID 75 (E): CB 28.400 28.400 28.764 -0.364 RESID 75 (E): H 8.600 8.600 8.263 0.337 RESID 76 (K): N 118.000 118.000 118.608 -0.608 RESID 76 (K): HA 4.117 4.117 4.121 -0.004 RESID 76 (K): CA 58.400 58.400 58.731 -0.331 RESID 76 (K): CB 32.480 32.480 32.474 0.006 RESID 76 (K): H 7.690 7.690 7.379 0.311 RESID 77 (E): N 115.835 115.835 119.145 -3.310 RESID 77 (E): HA 4.310 4.310 3.991 0.319 RESID 77 (E): CA 54.785 54.785 60.162 -5.377 RESID 77 (E): CB 28.355 28.355 29.441 -1.086 RESID 77 (E): H 8.290 8.290 7.800 0.490 RESID 78 (T): N 120.300 120.300 112.599 7.701 RESID 78 (T): HA 4.410 4.410 3.892 0.518 RESID 78 (T): CA 68.100 68.100 66.860 1.240 RESID 78 (T): CB 69.451 69.451 68.323 1.127 RESID 78 (T): H 7.490 7.490 8.322 -0.832 RESID 79 (D): N 120.085 120.085 121.718 -1.633 RESID 79 (D): HA 4.480 4.480 4.333 0.147 RESID 79 (D): CA 57.426 57.426 57.101 0.325 RESID 79 (D): CB 39.240 39.240 40.688 -1.448 RESID 79 (D): H 8.880 8.880 7.740 1.140 RESID 80 (W): N 123.803 123.803 122.617 1.186 RESID 80 (W): HA 4.280 4.280 4.338 -0.058 RESID 80 (W): CA 60.660 60.660 61.522 -0.862 RESID 80 (W): CB 27.000 27.000 30.258 -3.258 RESID 80 (W): H 7.760 7.760 7.984 -0.224 RESID 81 (V): N 118.790 118.790 117.355 1.435 RESID 81 (V): HA 4.280 4.280 3.911 0.369 RESID 81 (V): CA 61.200 61.200 66.227 -5.027 RESID 81 (V): CB 29.900 29.900 31.814 -1.914 RESID 81 (V): H 8.160 8.160 8.910 -0.750 RESID 82 (R): N 119.190 119.190 119.996 -0.806 RESID 82 (R): HA 4.480 4.480 3.989 0.491 RESID 82 (R): CA 58.400 58.400 59.384 -0.984 RESID 82 (R): CB 29.800 29.800 30.114 -0.315 RESID 82 (R): H 7.100 7.100 8.442 -1.342 RESID 83 (Q): N 117.960 117.960 118.288 -0.328 RESID 83 (Q): HA 4.222 4.222 3.971 0.251 RESID 83 (Q): CA 55.600 55.600 58.488 -2.888 RESID 83 (Q): CB 28.550 28.550 28.262 0.288 RESID 83 (Q): H 8.050 8.050 7.780 0.270 RESID 84 (E): N 119.022 119.022 118.853 0.169 RESID 84 (E): HA 4.100 4.100 3.962 0.138 RESID 84 (E): CA 57.300 57.300 58.321 -1.021 RESID 84 (E): CB 28.600 28.600 29.068 -0.468 RESID 84 (E): H 7.920 7.920 8.274 -0.354 RESID 85 (M): N 117.565 117.565 120.477 -2.912 RESID 85 (M): HA 4.265 4.265 3.957 0.308 RESID 85 (M): CA 55.020 55.020 59.108 -4.088 RESID 85 (M): CB 33.000 33.000 32.139 0.861 RESID 85 (M): H 8.230 8.230 7.674 0.556 RESID 86 (N): N 119.022 119.022 116.664 2.358 RESID 86 (N): HA 4.570 4.570 4.504 0.066 RESID 86 (N): CA 56.000 56.000 55.492 0.508 RESID 86 (N): CB 37.700 37.700 38.375 -0.675 RESID 86 (N): H 8.600 8.600 7.729 0.871 RESID 87 (K): N 120.273 120.273 120.482 -0.209 RESID 87 (K): HA 4.100 4.100 3.892 0.208 RESID 87 (K): CA 59.000 59.000 59.886 -0.886 RESID 87 (K): CB 30.900 30.900 32.194 -1.294 RESID 87 (K): H 7.220 7.220 7.598 -0.378 RESID 88 (D): N 121.147 121.147 118.963 2.184 RESID 88 (D): HA 4.480 4.480 4.406 0.074 RESID 88 (D): CA 56.840 56.840 57.078 -0.238 RESID 88 (D): CB 39.450 39.450 40.564 -1.114 RESID 88 (D): H 7.390 7.390 8.045 -0.655 RESID 89 (L): N 122.741 122.741 120.358 2.383 RESID 89 (L): HA 4.470 4.470 3.914 0.556 RESID 89 (L): CA 57.000 57.000 58.379 -1.379 RESID 89 (L): CB 41.000 41.000 42.161 -1.161 RESID 89 (L): H 8.910 8.910 7.409 1.501 RESID 90 (E): N 119.553 119.553 117.616 1.937 RESID 90 (E): HA 4.050 4.050 4.125 -0.075 RESID 90 (E): CA 59.100 59.100 58.574 0.526 RESID 90 (E): CB 28.556 28.556 29.715 -1.159 RESID 90 (E): H 8.260 8.260 7.752 0.508 RESID 91 (E): N 119.190 119.190 120.140 -0.950 RESID 91 (E): HA 4.136 4.136 4.149 -0.013 RESID 91 (E): CA 58.600 58.600 59.272 -0.672 RESID 91 (E): CB 28.600 28.600 29.929 -1.329 RESID 91 (E): H 7.470 7.470 8.081 -0.611 RESID 92 (V): N 122.230 122.230 115.781 6.449 RESID 92 (V): HA 3.837 3.837 3.941 -0.104 RESID 92 (V): CA 65.900 65.900 66.316 -0.416 RESID 92 (V): CB 29.200 29.200 32.088 -2.888 RESID 92 (V): H 8.420 8.420 8.281 0.139 RESID 93 (K): N 121.300 121.300 118.268 3.032 RESID 93 (K): HA 3.836 3.836 4.201 -0.365 RESID 93 (K): CA 59.900 59.900 58.676 1.224 RESID 93 (K): CB 31.277 31.277 31.925 -0.648 RESID 93 (K): H 9.000 9.000 7.600 1.400 RESID 94 (Q): N 116.900 116.900 116.985 -0.085 RESID 94 (Q): HA 4.094 4.094 4.285 -0.191 RESID 94 (Q): CA 57.731 57.731 57.635 0.096 RESID 94 (Q): CB 27.700 27.700 28.607 -0.907 RESID 94 (Q): H 7.320 7.320 7.638 -0.318 RESID 95 (K): N 119.190 119.190 118.867 0.323 RESID 95 (K): HA 4.137 4.137 4.240 -0.103 RESID 95 (K): CA 57.700 57.700 58.746 -1.046 RESID 95 (K): CB 31.800 31.800 33.280 -1.480 RESID 95 (K): H 7.590 7.590 7.603 -0.013 RESID 96 (V): N 111.000 111.000 117.170 -6.170 RESID 96 (V): HA 4.138 4.138 3.463 0.675 RESID 96 (V): CA 61.600 61.600 65.809 -4.209 RESID 96 (V): CB 31.500 31.500 31.262 0.238 RESID 96 (V): H 7.960 7.960 7.774 0.186 RESID 97 (Q): N 122.210 122.210 119.749 2.461 RESID 97 (Q): HA 4.030 4.030 3.951 0.079 RESID 97 (Q): CA 59.226 59.226 58.902 0.324 RESID 97 (Q): CB 24.578 24.578 26.861 -2.283 RESID 97 (Q): H 7.380 7.380 8.317 -0.937 RESID 98 (P): CA 65.400 65.400 63.318 2.082 RESID 98 (P): CB 30.336 30.336 32.259 -1.923 RESID 99 (Y): N 116.900 116.900 116.129 0.771 RESID 99 (Y): HA 4.480 4.480 4.189 0.291 RESID 99 (Y): CA 58.446 58.446 58.589 -0.143 RESID 99 (Y): CB 36.344 36.344 35.854 0.490 RESID 99 (Y): H 7.100 7.100 8.001 -0.901 RESID 100 (L): N 123.270 123.270 124.220 -0.950 RESID 100 (L): HA 3.964 3.964 4.585 -0.621 RESID 100 (L): CA 57.300 57.300 55.111 2.189 RESID 100 (L): CB 40.950 40.950 42.624 -1.674 RESID 100 (L): H 7.500 7.500 8.230 -0.730 RESID 101 (D): N 119.500 119.500 118.046 1.454 RESID 101 (D): HA 3.810 3.810 4.562 -0.752 RESID 101 (D): CA 58.200 58.200 54.729 3.471 RESID 101 (D): CB 39.100 39.100 40.131 -1.031 RESID 101 (D): H 8.450 8.450 8.086 0.364 RESID 102 (E): N 121.221 121.221 120.841 0.380 RESID 102 (E): HA 4.222 4.222 3.947 0.275 RESID 102 (E): CA 59.200 59.200 58.905 0.295 RESID 102 (E): CB 31.100 31.100 28.796 2.304 RESID 102 (E): H 8.190 8.190 8.424 -0.234 RESID 103 (F): N 124.065 124.065 119.770 4.295 RESID 103 (F): HA 4.520 4.520 4.194 0.326 RESID 103 (F): CA 57.183 57.183 60.465 -3.282 RESID 103 (F): CB 38.608 38.608 37.816 0.792 RESID 103 (F): H 8.170 8.170 7.197 0.973 RESID 104 (Q): N 123.272 123.272 118.436 4.836 RESID 104 (Q): HA 4.222 4.222 4.125 0.097 RESID 104 (Q): CA 55.460 55.460 58.523 -3.063 RESID 104 (Q): CB 29.200 29.200 28.174 1.026 RESID 104 (Q): H 8.030 8.030 8.450 -0.420 RESID 105 (K): N 119.600 119.600 120.901 -1.301 RESID 105 (K): HA 4.136 4.136 4.079 0.057 RESID 105 (K): CA 57.830 57.830 58.962 -1.132 RESID 105 (K): CB 32.220 32.220 32.181 0.039 RESID 105 (K): H 7.800 7.800 8.071 -0.271 RESID 106 (K): N 117.960 117.960 120.714 -2.754 RESID 106 (K): HA 4.093 4.093 4.076 0.017 RESID 106 (K): CA 57.860 57.860 59.349 -1.489 RESID 106 (K): CB 32.080 32.080 31.880 0.200 RESID 106 (K): H 7.740 7.740 7.914 -0.174 RESID 107 (W): N 119.320 119.320 119.029 0.291 RESID 107 (W): HA 4.310 4.310 4.227 0.083 RESID 107 (W): CA 54.900 54.900 60.679 -5.779 RESID 107 (W): CB 28.400 28.400 29.264 -0.864 RESID 107 (W): H 8.390 8.390 7.828 0.562 RESID 108 (K): N 120.390 120.390 118.907 1.483 RESID 108 (K): HA 4.350 4.350 3.835 0.515 RESID 108 (K): CA 58.170 58.170 58.569 -0.399 RESID 108 (K): CB 30.250 30.250 31.819 -1.569 RESID 108 (K): H 7.420 7.420 7.835 -0.415 RESID 109 (E): N 120.220 120.220 119.953 0.267 RESID 109 (E): HA 3.922 3.922 3.975 -0.053 RESID 109 (E): CA 58.230 58.230 59.834 -1.604 RESID 109 (E): CB 29.230 29.230 29.669 -0.439 RESID 109 (E): H 7.800 7.800 7.464 0.336 RESID 110 (D): N 121.678 121.678 120.037 1.641 RESID 110 (D): HA 4.096 4.096 4.187 -0.091 RESID 110 (D): CA 57.514 57.514 57.388 0.126 RESID 110 (D): CB 40.005 40.005 40.477 -0.471 RESID 110 (D): H 8.220 8.220 8.369 -0.149 RESID 111 (V): N 123.537 123.537 117.931 5.606 RESID 111 (V): CA 66.380 66.380 66.161 0.219 RESID 111 (V): CB 30.800 30.800 30.824 -0.024 RESID 111 (V): H 9.170 9.170 7.302 1.868 RESID 112 (E): N 120.200 120.200 120.503 -0.303 RESID 112 (E): HA 4.179 4.179 4.001 0.178 RESID 112 (E): CA 58.431 58.431 59.386 -0.955 RESID 112 (E): CB 27.878 27.878 29.525 -1.647 RESID 112 (E): H 7.540 7.540 7.333 0.207 RESID 113 (L): N 120.815 120.815 118.563 2.252 RESID 113 (L): HA 4.439 4.439 3.796 0.643 RESID 113 (L): CA 53.800 53.800 57.631 -3.831 RESID 113 (L): CB 41.060 41.060 40.673 0.387 RESID 113 (L): H 7.900 7.900 7.555 0.345 RESID 114 (Y): N 120.920 120.920 119.904 1.016 RESID 114 (Y): HA 4.520 4.520 3.986 0.534 RESID 114 (Y): CA 56.942 56.942 61.635 -4.693 RESID 114 (Y): CB 37.834 37.834 38.652 -0.818 RESID 114 (Y): H 8.370 8.370 8.433 -0.063 RESID 115 (R): N 118.260 118.260 117.698 0.562 RESID 115 (R): HA 4.820 4.820 3.887 0.933 RESID 115 (R): CA 55.700 55.700 59.461 -3.761 RESID 115 (R): CB 30.600 30.600 29.502 1.099 RESID 115 (R): H 7.630 7.630 7.850 -0.220 RESID 116 (Q): N 116.670 116.670 117.183 -0.513 RESID 116 (Q): HA 4.480 4.480 4.054 0.426 RESID 116 (Q): CA 57.100 57.100 58.057 -0.957 RESID 116 (Q): CB 28.060 28.060 28.195 -0.135 RESID 116 (Q): H 7.980 7.980 7.325 0.655 RESID 117 (K): N 119.200 119.200 120.066 -0.866 RESID 117 (K): HA 4.211 4.211 3.873 0.338 RESID 117 (K): CA 56.700 56.700 58.391 -1.691 RESID 117 (K): CB 32.100 32.100 31.514 0.586 RESID 117 (K): H 7.780 7.780 7.405 0.375 RESID 118 (A): N 122.740 122.740 119.942 2.798 RESID 118 (A): HA 4.179 4.179 3.714 0.465 RESID 118 (A): CA 52.100 52.100 53.131 -1.031 RESID 118 (A): CB 18.100 18.100 18.381 -0.281 RESID 118 (A): H 8.100 8.100 7.687 0.413 RESID 119 (S): N 115.840 115.840 114.738 1.102 RESID 119 (S): HA 4.210 4.210 4.813 -0.603 RESID 119 (S): CA 55.900 55.900 54.217 1.683 RESID 119 (S): CB 62.900 62.900 63.632 -0.732 RESID 119 (S): H 7.800 7.800 7.371 0.429 RESID 120 (P): CA 63.074 63.074 62.911 0.163 RESID 120 (P): CB 31.408 31.408 32.368 -0.960 RESID 121 (Q): N 120.800 120.800 127.200 -6.400 RESID 121 (Q): HA 4.350 4.350 4.023 0.327 RESID 121 (Q): CA 55.800 55.800 58.981 -3.181 RESID 121 (Q): CB 28.300 28.300 27.557 0.743 RESID 121 (Q): H 8.450 8.450 8.769 -0.319 RESID 122 (G): N 109.991 109.991 107.399 2.592 RESID 122 (G): CA 44.500 44.500 46.621 -2.121 RESID 122 (G): H 8.380 8.380 8.869 -0.489 RESID 123 (A): N 124.866 124.866 125.235 -0.369 RESID 123 (A): HA 4.280 4.280 4.295 -0.015 RESID 123 (A): CA 52.440 52.440 54.972 -2.532 RESID 123 (A): CB 18.530 18.530 18.734 -0.204 RESID 123 (A): H 8.200 8.200 8.168 0.032 RESID 124 (E): N 120.000 120.000 118.343 1.657 RESID 124 (E): HA 4.265 4.265 4.188 0.077 RESID 124 (E): CA 56.533 56.533 58.454 -1.921 RESID 124 (E): CB 29.150 29.150 29.344 -0.194 RESID 124 (E): H 8.510 8.510 7.690 0.820 RESID 125 (L): N 122.740 122.740 123.277 -0.537 RESID 125 (L): HA 4.222 4.222 4.115 0.107 RESID 125 (L): CA 55.600 55.600 58.245 -2.646 RESID 125 (L): CB 41.500 41.500 41.589 -0.089 RESID 125 (L): H 8.110 8.110 8.802 -0.692 RESID 126 (Q): N 120.616 120.616 116.483 4.133 RESID 126 (Q): HA 4.140 4.140 4.076 0.064 RESID 126 (Q): CA 56.600 56.600 58.472 -1.872 RESID 126 (Q): CB 28.200 28.200 28.237 -0.037 RESID 126 (Q): H 8.190 8.190 8.189 0.001 RESID 127 (E): N 121.221 121.221 120.934 0.287 RESID 127 (E): HA 4.480 4.480 4.077 0.403 RESID 127 (E): CA 57.800 57.800 59.367 -1.567 RESID 127 (E): CB 28.000 28.000 29.615 -1.615 RESID 127 (E): H 8.130 8.130 7.833 0.297 RESID 128 (S): N 117.960 117.960 115.333 2.627 RESID 128 (S): HA 4.140 4.140 4.313 -0.173 RESID 128 (S): CA 57.800 57.800 61.272 -3.472 RESID 128 (S): CB 63.860 63.860 63.014 0.846 RESID 128 (S): H 8.580 8.580 8.513 0.067 RESID 129 (A): N 132.300 132.300 125.155 7.145 RESID 129 (A): CA 53.505 53.505 54.057 -0.552 RESID 129 (A): CB 18.600 18.600 18.692 -0.092 RESID 129 (A): H 7.980 7.980 7.777 0.203 RESID 130 (R): N 119.553 119.553 117.106 2.447 RESID 130 (R): HA 4.274 4.274 4.563 -0.289 RESID 130 (R): CA 55.300 55.300 55.934 -0.633 RESID 130 (R): CB 31.600 31.600 31.060 0.540 RESID 130 (R): H 8.150 8.150 7.565 0.585 RESID 131 (Q): N 117.960 117.960 118.549 -0.589 RESID 131 (Q): HA 4.350 4.350 4.490 -0.140 RESID 131 (Q): CA 56.066 56.066 56.213 -0.147 RESID 131 (Q): CB 29.000 29.000 28.838 0.162 RESID 131 (Q): H 7.880 7.880 7.466 0.414 RESID 132 (K): N 121.357 121.357 120.693 0.664 RESID 132 (K): HA 4.136 4.136 4.356 -0.220 RESID 132 (K): CA 56.800 56.800 56.889 -0.089 RESID 132 (K): CB 31.100 31.100 31.846 -0.746 RESID 132 (K): H 7.892 7.892 8.558 -0.666 RESID 133 (L): N 120.620 120.620 116.836 3.784 RESID 133 (L): HA 4.480 4.480 4.550 -0.070 RESID 133 (L): CA 53.900 53.900 54.063 -0.163 RESID 133 (L): CB 41.230 41.230 43.145 -1.915 RESID 133 (L): H 8.320 8.320 7.394 0.926 RESID 134 (Q): N 121.147 121.147 121.525 -0.378 RESID 134 (Q): HA 4.222 4.222 4.291 -0.069 RESID 134 (Q): CA 56.146 56.146 56.129 0.017 RESID 134 (Q): CB 31.813 31.813 28.667 3.146 RESID 134 (Q): H 7.870 7.870 8.110 -0.240 RESID 135 (E): N 121.678 121.678 122.388 -0.710 RESID 135 (E): HA 4.136 4.136 3.872 0.264 RESID 135 (E): CA 55.904 55.904 57.161 -1.257 RESID 135 (E): CB 28.953 28.953 29.918 -0.965 RESID 135 (E): H 7.892 7.892 8.733 -0.841 RESID 136 (L): N 121.357 121.357 118.099 3.258 RESID 136 (L): HA 4.351 4.351 4.031 0.320 RESID 136 (L): CA 54.765 54.765 56.537 -1.772 RESID 136 (L): CB 41.823 41.823 40.641 1.182 RESID 136 (L): H 7.962 7.962 8.571 -0.609 RESID 137 (Q): N 124.866 124.866 121.041 3.825 RESID 137 (Q): HA 4.222 4.222 5.094 -0.872 RESID 137 (Q): CA 56.300 56.300 55.303 0.997 RESID 137 (Q): CB 28.000 28.000 32.406 -4.406 RESID 137 (Q): H 7.938 7.938 8.449 -0.511 RESID 138 (G): N 111.054 111.054 109.761 1.293 RESID 138 (G): CA 44.800 44.800 45.737 -0.937 RESID 138 (G): H 8.410 8.410 8.485 -0.075 RESID 139 (R): N 116.366 116.366 123.927 -7.561 RESID 139 (R): HA 4.230 4.230 4.340 -0.110 RESID 139 (R): CA 56.300 56.300 56.514 -0.214 RESID 139 (R): CB 28.700 28.700 30.595 -1.895 RESID 139 (R): H 8.080 8.080 8.603 -0.523 RESID 140 (L): N 126.460 126.460 116.724 9.736 RESID 140 (L): HA 4.220 4.220 3.912 0.308 RESID 140 (L): CA 56.500 56.500 56.244 0.256 RESID 140 (L): CB 41.496 41.496 41.186 0.310 RESID 140 (L): H 7.740 7.740 8.129 -0.389 RESID 141 (S): N 119.190 119.190 115.411 3.779 RESID 141 (S): HA 4.390 4.390 4.422 -0.032 RESID 141 (S): CA 56.384 56.384 58.605 -2.220 RESID 141 (S): CB 62.996 62.996 63.733 -0.737 RESID 141 (S): H 8.430 8.430 7.966 0.464 RESID 142 (P): CA 64.840 64.840 64.663 0.177 RESID 142 (P): CB 31.345 31.345 31.696 -0.351 RESID 143 (V): N 116.900 116.900 116.902 -0.002 RESID 143 (V): HA 4.100 4.100 4.250 -0.150 RESID 143 (V): CA 63.800 63.800 64.261 -0.461 RESID 143 (V): CB 31.400 31.400 30.067 1.333 RESID 143 (V): H 7.780 7.780 7.721 0.059 RESID 144 (A): N 125.700 125.700 122.211 3.489 RESID 144 (A): HA 4.390 4.390 4.126 0.264 RESID 144 (A): CA 54.200 54.200 55.025 -0.825 RESID 144 (A): CB 18.361 18.361 18.379 -0.018 RESID 144 (A): H 7.970 7.970 7.600 0.370 RESID 145 (E): N 120.000 120.000 118.264 1.736 RESID 145 (E): HA 3.920 3.920 3.998 -0.078 RESID 145 (E): CA 59.400 59.400 59.398 0.002 RESID 145 (E): CB 28.400 28.400 29.140 -0.740 RESID 145 (E): H 8.600 8.600 8.251 0.349 RESID 146 (E): N 119.022 119.022 119.628 -0.606 RESID 146 (E): HA 4.050 4.050 4.122 -0.072 RESID 146 (E): CA 58.422 58.422 59.145 -0.723 RESID 146 (E): CB 28.172 28.172 29.341 -1.169 RESID 146 (E): H 8.070 8.070 7.657 0.413 RESID 147 (F): N 117.023 117.023 121.392 -4.369 RESID 147 (F): HA 4.523 4.523 4.196 0.327 RESID 147 (F): CA 58.592 58.592 60.438 -1.846 RESID 147 (F): CB 40.344 40.344 39.274 1.070 RESID 147 (F): H 8.161 8.161 8.386 -0.225 RESID 148 (R): N 120.085 120.085 118.936 1.149 RESID 148 (R): HA 4.136 4.136 3.509 0.627 RESID 148 (R): CA 57.700 57.700 59.516 -1.816 RESID 148 (R): CB 30.400 30.400 29.831 0.569 RESID 148 (R): H 8.325 8.325 8.363 -0.038 RESID 149 (D): N 118.530 118.530 119.005 -0.475 RESID 149 (D): HA 4.310 4.310 4.463 -0.153 RESID 149 (D): CA 54.600 54.600 57.199 -2.599 RESID 149 (D): CB 41.000 41.000 40.988 0.012 RESID 149 (D): H 8.270 8.270 7.658 0.612 RESID 150 (R): N 126.460 126.460 120.089 6.371 RESID 150 (R): HA 4.180 4.180 4.229 -0.049 RESID 150 (R): CA 56.850 56.850 57.805 -0.955 RESID 150 (R): CB 30.451 30.451 30.058 0.393 RESID 150 (R): H 7.860 7.860 8.340 -0.480 RESID 152 (R): CA 55.764 55.764 59.849 -4.085 RESID 152 (R): CB 30.014 30.014 30.270 -0.256 RESID 153 (T): N 115.832 115.832 112.882 2.950 RESID 153 (T): HA 4.350 4.350 3.983 0.367 RESID 153 (T): CA 61.200 61.200 66.190 -4.990 RESID 153 (T): CB 69.400 69.400 68.082 1.318 RESID 153 (T): H 8.170 8.170 8.326 -0.156 RESID 154 (H): N 129.120 129.120 123.356 5.764 RESID 154 (H): HA 4.650 4.650 4.182 0.468 RESID 154 (H): CA 56.800 56.800 59.217 -2.417 RESID 154 (H): CB 30.400 30.400 29.301 1.099 RESID 154 (H): H 7.950 7.950 7.790 0.160 RESID 155 (V): N 120.620 120.620 117.993 2.627 RESID 155 (V): HA 4.012 4.012 3.365 0.647 RESID 155 (V): CA 62.300 62.300 65.406 -3.106 RESID 155 (V): CB 31.600 31.600 30.486 1.114 RESID 155 (V): H 7.910 7.910 7.311 0.599 RESID 156 (D): N 121.147 121.147 120.795 0.352 RESID 156 (D): HA 4.440 4.440 4.257 0.183 RESID 156 (D): CA 57.384 57.384 57.995 -0.611 RESID 156 (D): CB 40.140 40.140 40.755 -0.615 RESID 156 (D): H 8.100 8.100 8.403 -0.303 RESID 157 (S): N 116.366 116.366 116.636 -0.270 RESID 157 (S): HA 4.220 4.220 4.102 0.118 RESID 157 (S): CA 61.500 61.500 61.423 0.077 RESID 157 (S): CB 62.500 62.500 63.227 -0.727 RESID 157 (S): H 8.700 8.700 8.094 0.606 RESID 158 (L): N 123.272 123.272 123.574 -0.302 RESID 158 (L): HA 4.520 4.520 4.274 0.246 RESID 158 (L): CA 57.140 57.140 58.345 -1.205 RESID 158 (L): CB 40.900 40.900 41.928 -1.028 RESID 158 (L): H 7.790 7.790 7.918 -0.128 RESID 159 (R): N 119.553 119.553 116.606 2.947 RESID 159 (R): HA 4.530 4.530 4.075 0.455 RESID 159 (R): CA 56.800 56.800 59.114 -2.314 RESID 159 (R): CB 29.000 29.000 30.264 -1.264 RESID 159 (R): H 8.650 8.650 8.272 0.378 RESID 160 (T): N 115.304 115.304 116.648 -1.344 RESID 160 (T): HA 3.880 3.880 4.076 -0.196 RESID 160 (T): CA 65.300 65.300 66.129 -0.829 RESID 160 (T): CB 68.900 68.900 68.567 0.333 RESID 160 (T): H 8.100 8.100 7.991 0.109 RESID 161 (Q): N 122.440 122.440 118.784 3.656 RESID 161 (Q): HA 4.220 4.220 4.397 -0.177 RESID 161 (Q): CA 56.900 56.900 58.758 -1.858 RESID 161 (Q): CB 26.160 26.160 29.278 -3.118 RESID 161 (Q): H 8.070 8.070 7.936 0.134 RESID 162 (L): N 115.398 115.398 120.543 -5.145 RESID 162 (L): HA 4.220 4.220 4.414 -0.194 RESID 162 (L): CA 56.500 56.500 56.384 0.116 RESID 162 (L): CB 41.000 41.000 41.006 -0.006 RESID 162 (L): H 7.980 7.980 7.828 0.152 RESID 163 (A): N 122.210 122.210 123.316 -1.106 RESID 163 (A): HA 4.260 4.260 4.070 0.190 RESID 163 (A): CA 56.560 56.560 57.181 -0.621 RESID 163 (A): CB 15.000 15.000 16.058 -1.058 RESID 163 (A): H 7.460 7.460 8.338 -0.878 RESID 164 (P): CA 62.800 62.800 65.607 -2.807 RESID 164 (P): CB 31.500 31.500 31.289 0.211 RESID 165 (H): N 120.080 120.080 116.877 3.203 RESID 165 (H): HA 4.390 4.390 4.261 0.129 RESID 165 (H): CA 56.000 56.000 60.321 -4.321 RESID 165 (H): CB 28.400 28.400 29.483 -1.083 RESID 165 (H): H 8.060 8.060 7.873 0.187 RESID 166 (S): N 116.366 116.366 115.012 1.354 RESID 166 (S): HA 4.300 4.300 4.209 0.091 RESID 166 (S): CA 61.200 61.200 61.847 -0.647 RESID 166 (S): CB 63.000 63.000 63.073 -0.073 RESID 166 (S): H 8.040 8.040 8.518 -0.478 RESID 167 (E): N 121.678 121.678 120.717 0.961 RESID 167 (E): HA 3.922 3.922 4.059 -0.137 RESID 167 (E): CA 62.800 62.800 59.114 3.686 RESID 167 (E): CB 31.100 31.100 29.484 1.616 RESID 167 (E): H 7.760 7.760 8.045 -0.285 RESID 168 (Q): N 121.147 121.147 119.406 1.741 RESID 168 (Q): HA 4.320 4.320 4.096 0.224 RESID 168 (Q): CA 55.300 55.300 58.868 -3.568 RESID 168 (Q): CB 28.200 28.200 28.963 -0.763 RESID 168 (Q): H 8.450 8.450 8.443 0.007 RESID 170 (R): CA 58.370 58.370 59.200 -0.830 RESID 170 (R): CB 28.900 28.900 30.140 -1.240 RESID 171 (E): N 117.960 117.960 119.813 -1.853 RESID 171 (E): HA 4.140 4.140 4.246 -0.106 RESID 171 (E): CA 57.300 57.300 59.148 -1.848 RESID 171 (E): CB 29.200 29.200 29.438 -0.238 RESID 171 (E): H 7.730 7.730 7.624 0.106 RESID 172 (S): N 116.366 116.366 117.668 -1.302 RESID 172 (S): HA 4.270 4.270 4.164 0.106 RESID 172 (S): CA 58.000 58.000 62.401 -4.401 RESID 172 (S): CB 63.000 63.000 63.100 -0.100 RESID 172 (S): H 8.320 8.320 8.675 -0.355 RESID 173 (L): N 124.866 124.866 120.820 4.046 RESID 173 (L): HA 4.352 4.352 4.060 0.292 RESID 173 (L): CA 54.540 54.540 57.722 -3.182 RESID 173 (L): CB 41.400 41.400 41.542 -0.142 RESID 173 (L): H 8.260 8.260 7.688 0.572 RESID 174 (A): N 126.460 126.460 121.030 5.430 RESID 174 (A): HA 4.270 4.270 3.831 0.439 RESID 174 (A): CA 55.400 55.400 54.830 0.570 RESID 174 (A): CB 17.200 17.200 18.068 -0.868 RESID 174 (A): H 8.210 8.210 7.475 0.735 RESID 175 (Q): N 117.430 117.430 117.960 -0.530 RESID 175 (Q): HA 4.060 4.060 4.026 0.034 RESID 175 (Q): CA 58.600 58.600 58.289 0.311 RESID 175 (Q): CB 27.400 27.400 28.714 -1.314 RESID 175 (Q): H 8.450 8.450 7.978 0.472 RESID 176 (R): N 119.550 119.550 120.645 -1.095 RESID 176 (R): HA 4.180 4.180 3.973 0.207 RESID 176 (R): CA 56.900 56.900 59.096 -2.196 RESID 176 (R): CB 29.300 29.300 29.802 -0.502 RESID 176 (R): H 8.070 8.070 8.129 -0.059 RESID 177 (L): N 115.840 115.840 117.051 -1.211 RESID 177 (L): HA 4.180 4.180 3.900 0.280 RESID 177 (L): CA 56.900 56.900 58.035 -1.135 RESID 177 (L): CB 40.100 40.100 40.666 -0.566 RESID 177 (L): H 8.330 8.330 7.512 0.818 RESID 178 (A): N 121.220 121.220 120.810 0.410 RESID 178 (A): HA 3.880 3.880 3.983 -0.103 RESID 178 (A): CA 54.600 54.600 54.717 -0.117 RESID 178 (A): CB 16.900 16.900 17.927 -1.027 RESID 178 (A): H 8.570 8.570 7.638 0.932 RESID 179 (E): N 118.490 118.490 119.892 -1.402 RESID 179 (E): HA 4.180 4.180 4.051 0.129 RESID 179 (E): CA 56.600 56.600 59.082 -2.482 RESID 179 (E): CB 29.000 29.000 29.433 -0.433 RESID 179 (E): H 7.680 7.680 7.870 -0.190 RESID 180 (L): N 117.730 117.730 116.660 1.070 RESID 180 (L): HA 4.265 4.265 4.061 0.204 RESID 180 (L): CA 55.020 55.020 57.053 -2.033 RESID 180 (L): CB 41.100 41.100 41.523 -0.423 RESID 180 (L): H 7.680 7.680 7.289 0.391 RESID 181 (K): N 117.400 117.400 117.493 -0.093 RESID 181 (K): HA 4.480 4.480 3.999 0.481 RESID 181 (K): CA 61.900 61.900 58.053 3.847 RESID 181 (K): CB 31.800 31.800 32.875 -1.075 RESID 181 (K): H 7.510 7.510 7.618 -0.108 RESID 182 (S): N 114.010 114.010 112.585 1.425 RESID 182 (S): HA 4.350 4.350 4.282 0.068 RESID 182 (S): CA 58.000 58.000 59.474 -1.474 RESID 182 (S): CB 63.300 63.300 64.109 -0.809 RESID 182 (S): H 7.920 7.920 7.985 -0.065 RESID 183 (N): N 123.040 123.040 119.133 3.907 RESID 183 (N): HA 4.310 4.310 4.643 -0.333 RESID 183 (N): CA 55.115 55.115 52.975 2.140 RESID 183 (N): CB 37.838 37.838 38.200 -0.361 RESID 183 (N): H 8.250 8.250 7.846 0.404 RESID 184 (P): CA 63.180 63.180 64.490 -1.310 RESID 184 (P): CB 31.400 31.400 32.314 -0.914 RESID 185 (T): N 114.240 114.240 111.021 3.219 RESID 185 (T): HA 4.270 4.270 4.405 -0.135 RESID 185 (T): CA 61.200 61.200 61.400 -0.200 RESID 185 (T): CB 69.100 69.100 70.860 -1.760 RESID 185 (T): H 8.150 8.150 7.773 0.377 RESID 186 (L): N 123.270 123.270 121.816 1.454 RESID 186 (L): HA 4.350 4.350 4.539 -0.189 RESID 186 (L): CA 55.000 55.000 55.266 -0.266 RESID 186 (L): CB 41.000 41.000 43.372 -2.372 RESID 186 (L): H 8.430 8.430 8.241 0.189 RESID 187 (N): N 119.020 119.020 123.214 -4.194 RESID 187 (N): HA 4.530 4.530 4.936 -0.406 RESID 187 (N): CA 53.400 53.400 52.935 0.465 RESID 187 (N): CB 37.900 37.900 39.470 -1.570 RESID 187 (N): H 8.370 8.370 8.528 -0.158 RESID 188 (E): N 123.270 123.270 123.246 0.024 RESID 188 (E): HA 4.000 4.000 4.322 -0.322 RESID 188 (E): CA 61.700 61.700 57.202 4.498 RESID 188 (E): CB 32.100 32.100 28.422 3.679 RESID 188 (E): H 7.870 7.870 9.003 -1.133 RESID 189 (Y): N 122.210 122.210 122.570 -0.360 RESID 189 (Y): HA 4.440 4.440 4.516 -0.076 RESID 189 (Y): CA 57.120 57.120 58.746 -1.626 RESID 189 (Y): CB 40.000 40.000 38.519 1.481 RESID 189 (Y): H 8.590 8.590 8.107 0.483 RESID 190 (H): N 124.866 124.866 119.880 4.986 RESID 190 (H): HA 4.780 4.780 4.625 0.155 RESID 190 (H): CA 56.000 56.000 56.449 -0.449 RESID 190 (H): CB 29.400 29.400 30.215 -0.815 RESID 190 (H): H 8.420 8.420 8.629 -0.209 RESID 191 (S): N 117.429 117.429 113.192 4.237 RESID 191 (S): HA 4.140 4.140 4.497 -0.357 RESID 191 (S): CA 58.140 58.140 58.416 -0.276 RESID 191 (S): CB 63.140 63.140 63.697 -0.557 RESID 191 (S): H 8.270 8.270 7.955 0.315 RESID 192 (S): N 124.335 124.335 115.861 8.474 RESID 192 (S): HA 4.730 4.730 4.314 0.416 RESID 192 (S): CA 59.020 59.020 59.273 -0.253 RESID 192 (S): CB 63.000 63.000 63.613 -0.613 RESID 192 (S): H 8.010 8.010 7.392 0.618 RESID 193 (A): N 125.930 125.930 127.220 -1.290 RESID 193 (A): HA 4.310 4.310 4.465 -0.155 RESID 193 (A): CA 52.300 52.300 52.744 -0.444 RESID 193 (A): CB 18.000 18.000 20.245 -2.245 RESID 193 (A): H 8.100 8.100 8.151 -0.051 RESID 194 (K): N 126.460 126.460 119.968 6.492 RESID 194 (K): HA 4.220 4.220 4.388 -0.168 RESID 194 (K): CA 56.600 56.600 56.111 0.489 RESID 194 (K): CB 33.000 33.000 33.971 -0.971 RESID 194 (K): H 7.860 7.860 8.303 -0.443 RESID 195 (S): N 117.429 117.429 118.987 -1.558 RESID 195 (S): HA 4.430 4.430 4.255 0.175 RESID 195 (S): CA 58.499 58.499 59.307 -0.808 RESID 195 (S): CB 63.129 63.129 62.231 0.898 RESID 195 (S): H 8.240 8.240 8.803 -0.563 RESID 196 (H): N 122.440 122.440 118.786 3.654 RESID 196 (H): HA 4.222 4.222 4.117 0.105 RESID 196 (H): CA 55.743 55.743 58.429 -2.686 RESID 196 (H): CB 28.566 28.566 29.358 -0.792 RESID 196 (H): H 8.044 8.044 8.943 -0.899 RESID 197 (L): N 117.429 117.429 119.688 -2.259 RESID 197 (L): HA 4.179 4.179 3.689 0.490 RESID 197 (L): CA 54.540 54.540 58.121 -3.581 RESID 197 (L): CB 40.040 40.040 41.572 -1.532 RESID 197 (L): H 8.044 8.044 7.760 0.284 RESID 198 (K): N 117.430 117.430 118.047 -0.617 RESID 198 (K): HA 4.140 4.140 4.026 0.114 RESID 198 (K): CA 57.600 57.600 58.861 -1.260 RESID 198 (K): CB 32.000 32.000 31.886 0.114 RESID 198 (K): H 7.510 7.510 7.849 -0.339 RESID 199 (S): N 114.315 114.315 115.937 -1.622 RESID 199 (S): HA 4.310 4.310 4.153 0.157 RESID 199 (S): CA 62.000 62.000 61.527 0.473 RESID 199 (S): CB 63.600 63.600 63.080 0.520 RESID 199 (S): H 7.930 7.930 8.212 -0.282 RESID 200 (L): N 124.335 124.335 122.101 2.234 RESID 200 (L): HA 4.260 4.260 4.465 -0.205 RESID 200 (L): CA 55.200 55.200 57.423 -2.224 RESID 200 (L): CB 41.200 41.200 41.843 -0.643 RESID 200 (L): H 8.170 8.170 8.153 0.017 RESID 201 (G): N 109.990 109.990 105.882 4.108 RESID 201 (G): CA 44.700 44.700 47.036 -2.336 RESID 201 (G): H 8.290 8.290 7.677 0.613 RESID 202 (E): N 126.460 126.460 121.076 5.384 RESID 202 (E): HA 4.220 4.220 4.103 0.117 RESID 202 (E): CA 56.600 56.600 58.674 -2.074 RESID 202 (E): CB 32.800 32.800 29.677 3.123 RESID 202 (E): H 7.750 7.750 7.786 -0.036 RESID 203 (K): CA 55.775 55.775 56.530 -0.755 RESID 203 (K): CB 32.283 32.283 32.673 -0.390 RESID 204 (A): N 125.390 125.390 121.484 3.906 RESID 204 (A): HA 4.310 4.310 4.454 -0.144 RESID 204 (A): CA 52.000 52.000 51.498 0.502 RESID 204 (A): CB 18.400 18.400 20.080 -1.680 RESID 204 (A): H 8.180 8.180 7.676 0.504 RESID 205 (R): N 121.150 121.150 118.357 2.793 RESID 205 (R): HA 4.270 4.270 4.263 0.007 RESID 205 (R): CA 56.384 56.384 55.792 0.592 RESID 205 (R): CB 29.193 29.193 29.285 -0.092 RESID 205 (R): H 8.350 8.350 8.602 -0.252 RESID 206 (P): CA 62.600 62.600 65.163 -2.563 RESID 206 (P): CB 31.400 31.400 31.788 -0.388 RESID 207 (A): N 125.400 125.400 120.186 5.214 RESID 207 (A): HA 4.308 4.308 4.319 -0.011 RESID 207 (A): CA 51.700 51.700 54.055 -2.355 RESID 207 (A): CB 18.200 18.200 18.292 -0.092 RESID 207 (A): H 8.400 8.400 8.097 0.303 RESID 208 (L): N 121.680 121.680 117.996 3.684 RESID 208 (L): HA 4.480 4.480 4.297 0.183 RESID 208 (L): CA 55.100 55.100 55.757 -0.657 RESID 208 (L): CB 41.200 41.200 42.230 -1.030 RESID 208 (L): H 8.180 8.180 7.534 0.646 RESID 209 (E): N 121.147 121.147 120.490 0.657 RESID 209 (E): HA 4.180 4.180 3.916 0.264 RESID 209 (E): CA 56.477 56.477 59.869 -3.392 RESID 209 (E): CB 29.250 29.250 28.527 0.723 RESID 209 (E): H 8.380 8.380 7.702 0.678 RESID 210 (D): N 121.147 121.147 119.159 1.988 RESID 210 (D): HA 4.260 4.260 4.498 -0.238 RESID 210 (D): CA 55.000 55.000 57.062 -2.062 RESID 210 (D): CB 37.200 37.200 40.825 -3.625 RESID 210 (D): H 8.280 8.280 8.150 0.130 RESID 211 (L): N 122.210 122.210 119.306 2.904 RESID 211 (L): HA 4.220 4.220 4.239 -0.019 RESID 211 (L): CA 57.400 57.400 56.304 1.096 RESID 211 (L): CB 39.430 39.430 41.716 -2.286 RESID 211 (L): H 8.640 8.640 7.541 1.099 RESID 212 (R): N 119.550 119.550 118.445 1.105 RESID 212 (R): HA 4.220 4.220 3.778 0.442 RESID 212 (R): CA 57.400 57.400 59.377 -1.977 RESID 212 (R): CB 29.600 29.600 30.408 -0.808 RESID 212 (R): H 7.910 7.910 8.249 -0.339 RESID 213 (H): CA 56.200 56.200 58.393 -2.193 RESID 213 (H): CB 31.900 31.900 30.353 1.547 RESID 214 (S): N 116.366 116.366 115.828 0.538 RESID 214 (S): HA 4.265 4.265 4.456 -0.191 RESID 214 (S): CA 61.100 61.100 58.271 2.829 RESID 214 (S): CB 63.100 63.100 63.129 -0.029 RESID 214 (S): H 8.140 8.140 7.650 0.490 RESID 215 (L): N 130.565 130.565 129.270 1.295 RESID 215 (L): HA 4.730 4.730 4.583 0.147 RESID 215 (L): CA 54.900 54.900 54.559 0.341 RESID 215 (L): CB 42.000 42.000 43.276 -1.276 RESID 215 (L): H 7.890 7.890 8.306 -0.416 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.084 -1.324 ----- RESID 4 (Q): 2.601 -0.127 ----- -1.854 -0.488 -0.687 RESID 5 (S): 5.411 0.526 ----- -0.324 0.464 0.379 RESID 6 (Q): 1.359 ----- ----- -2.673 0.647 -0.082 RESID 7 (W): -0.517 -0.110 ----- 0.662 -0.924 -0.310 RESID 8 (D): 0.635 0.253 ----- -0.221 -1.380 1.026 RESID 9 (K): 0.127 -0.067 ----- -0.487 -0.880 0.461 RESID 10 (V): 3.550 -0.389 ----- -1.292 0.001 -0.797 RESID 11 (K): 3.271 -0.030 ----- 0.112 -0.877 0.860 RESID 12 (D): -0.970 -0.221 ----- 0.566 -0.857 -0.069 RESID 13 (F): -2.586 0.474 ----- -1.714 0.786 -0.046 RESID 14 (A): -0.577 0.302 ----- -0.168 -0.602 1.440 RESID 15 (N): 3.774 0.178 ----- 0.928 0.054 1.411 RESID 16 (V): -4.535 -0.075 ----- -2.948 0.170 0.310 RESID 17 (Y): -5.797 0.472 ----- -1.998 1.877 -0.368 RESID 18 (V): -6.747 0.742 ----- -3.225 -0.222 0.867 RESID 19 (D): 3.442 0.140 ----- -0.639 -2.000 0.774 RESID 20 (A): -4.138 -0.073 ----- -1.288 -0.262 -0.978 RESID 21 (V): -0.240 -0.225 ----- 0.282 -1.327 -0.375 RESID 22 (K): 1.889 0.169 ----- 0.254 -0.498 -0.267 RESID 23 (D): 1.474 0.090 ----- -0.754 -1.939 0.949 RESID 24 (S): 3.295 0.434 ----- 0.686 0.349 0.060 RESID 25 (G): -2.384 ----- ----- -2.238 ----- -0.076 RESID 26 (R): 2.414 0.179 ----- -5.269 -1.800 0.470 RESID 27 (D): 2.837 -0.351 ----- 1.305 -1.070 0.210 RESID 28 (Y): -0.621 0.057 ----- -2.132 -0.345 -0.230 RESID 29 (V): 4.527 0.645 ----- 1.615 -0.412 0.107 RESID 30 (S): 1.406 -0.087 ----- -0.934 -0.817 1.399 RESID 31 (Q): -0.206 0.087 ----- -0.440 -0.807 0.279 RESID 32 (F): -2.659 0.012 ----- -0.778 -1.857 -0.490 RESID 33 (E): 3.469 1.166 ----- 0.352 0.264 0.398 RESID 34 (S): -4.019 0.058 ----- -2.479 0.423 0.112 RESID 35 (S): 1.295 0.246 ----- -3.777 1.581 -0.644 RESID 36 (S): -2.583 0.243 ----- -3.370 0.532 0.548 RESID 37 (L): 0.184 0.121 ----- -0.634 -0.630 0.876 RESID 38 (G): 2.718 ----- ----- -0.331 ----- -0.796 RESID 39 (Q): -1.791 0.005 ----- -1.472 0.378 0.386 RESID 40 (Q): -0.304 -0.044 ----- -0.896 0.452 -0.089 RESID 41 (L): -5.123 0.229 ----- -2.776 -0.339 0.186 RESID 42 (N): -1.484 0.071 ----- -2.748 -1.713 0.107 RESID 43 (L): -2.664 0.165 ----- -2.247 -0.041 1.657 RESID 44 (N): 2.227 -0.016 ----- -3.893 -2.312 0.757 RESID 45 (L): 1.877 -0.516 ----- -1.847 -0.296 1.180 RESID 46 (L): -2.503 0.087 ----- -2.765 -2.789 0.961 RESID 47 (E): 4.414 -0.046 ----- -0.606 -0.448 -0.766 RESID 48 (N): -1.667 -0.160 ----- -1.844 0.709 -0.021 RESID 49 (W): -1.042 -0.111 ----- -3.624 -1.721 0.301 RESID 50 (D): 10.356 0.157 ----- -0.597 -1.286 0.464 RESID 51 (T): -2.037 0.131 ----- -2.814 -0.437 -0.211 RESID 52 (L): 4.627 0.250 ----- -0.739 0.824 0.027 RESID 53 (G): 1.586 ----- ----- -0.408 ----- 0.329 RESID 54 (S): -1.550 0.317 ----- -2.038 0.198 0.152 RESID 55 (T): 2.353 -0.267 ----- -0.694 -0.306 0.135 RESID 56 (V): 4.777 -0.065 ----- 2.680 -0.590 0.533 RESID 57 (S): 3.128 -0.443 ----- 2.260 -0.888 -0.308 RESID 58 (Q): 11.915 -0.261 ----- -0.048 -0.074 -0.053 RESID 59 (L): 3.213 0.033 ----- -3.012 0.040 0.146 RESID 60 (Q): 0.541 0.072 ----- -3.477 -0.307 -0.431 RESID 61 (E): 3.111 0.211 ----- -2.370 -0.186 -0.238 RESID 62 (R): -0.033 -0.002 ----- -0.198 -0.816 0.230 RESID 63 (L): -1.590 -0.002 ----- -1.163 -0.260 0.525 RESID 64 (G): -3.472 ----- ----- -3.923 ----- -1.063 RESID 65 (P): ----- ----- ----- -2.049 -0.138 ----- RESID 66 (L): 4.067 0.283 ----- -5.858 2.130 0.536 RESID 67 (T): -0.989 0.323 ----- -6.870 2.488 -0.325 RESID 68 (R): -0.054 0.267 ----- -0.468 -1.029 1.367 RESID 69 (D): -3.725 -0.115 ----- -2.294 -1.171 0.271 RESID 70 (F): 0.647 0.159 ----- 1.435 0.508 0.300 RESID 71 (W): -2.247 0.755 ----- -3.430 -0.616 -0.144 RESID 72 (D): 3.770 0.890 ----- -1.119 -0.303 0.598 RESID 73 (N): -1.298 -0.137 ----- -1.964 1.150 0.040 RESID 74 (L): 3.552 -0.032 ----- -3.037 -0.809 -0.127 RESID 75 (E): 0.917 0.220 ----- -0.975 -0.364 0.337 RESID 76 (K): -0.608 -0.004 ----- -0.331 0.006 0.311 RESID 77 (E): -3.310 0.319 ----- -5.377 -1.086 0.490 RESID 78 (T): 7.701 0.518 ----- 1.240 1.127 -0.832 RESID 79 (D): -1.633 0.147 ----- 0.325 -1.448 1.140 RESID 80 (W): 1.186 -0.058 ----- -0.862 -3.258 -0.224 RESID 81 (V): 1.435 0.369 ----- -5.027 -1.914 -0.750 RESID 82 (R): -0.806 0.491 ----- -0.984 -0.315 -1.342 RESID 83 (Q): -0.328 0.251 ----- -2.888 0.288 0.270 RESID 84 (E): 0.169 0.138 ----- -1.021 -0.468 -0.354 RESID 85 (M): -2.912 0.308 ----- -4.088 0.861 0.556 RESID 86 (N): 2.358 0.066 ----- 0.508 -0.675 0.871 RESID 87 (K): -0.209 0.208 ----- -0.886 -1.294 -0.378 RESID 88 (D): 2.184 0.074 ----- -0.238 -1.114 -0.655 RESID 89 (L): 2.383 0.556 ----- -1.379 -1.161 1.501 RESID 90 (E): 1.937 -0.075 ----- 0.526 -1.159 0.508 RESID 91 (E): -0.950 -0.013 ----- -0.672 -1.329 -0.611 RESID 92 (V): 6.449 -0.104 ----- -0.416 -2.888 0.139 RESID 93 (K): 3.032 -0.365 ----- 1.224 -0.648 1.400 RESID 94 (Q): -0.085 -0.191 ----- 0.096 -0.907 -0.318 RESID 95 (K): 0.323 -0.103 ----- -1.046 -1.480 -0.013 RESID 96 (V): -6.170 0.675 ----- -4.209 0.238 0.186 RESID 97 (Q): 2.461 0.079 ----- 0.324 -2.283 -0.937 RESID 98 (P): ----- ----- ----- 2.082 -1.923 ----- RESID 99 (Y): 0.771 0.291 ----- -0.143 0.490 -0.901 RESID 100 (L): -0.950 -0.621 ----- 2.189 -1.674 -0.730 RESID 101 (D): 1.454 -0.752 ----- 3.471 -1.031 0.364 RESID 102 (E): 0.380 0.275 ----- 0.295 2.304 -0.234 RESID 103 (F): 4.295 0.326 ----- -3.282 0.792 0.973 RESID 104 (Q): 4.836 0.097 ----- -3.063 1.026 -0.420 RESID 105 (K): -1.301 0.057 ----- -1.132 0.039 -0.271 RESID 106 (K): -2.754 0.017 ----- -1.489 0.200 -0.174 RESID 107 (W): 0.291 0.083 ----- -5.779 -0.864 0.562 RESID 108 (K): 1.483 0.515 ----- -0.399 -1.569 -0.415 RESID 109 (E): 0.267 -0.053 ----- -1.604 -0.439 0.336 RESID 110 (D): 1.641 -0.091 ----- 0.126 -0.471 -0.149 RESID 111 (V): 5.606 ----- ----- 0.219 -0.024 1.868 RESID 112 (E): -0.303 0.178 ----- -0.955 -1.647 0.207 RESID 113 (L): 2.252 0.643 ----- -3.831 0.387 0.345 RESID 114 (Y): 1.016 0.534 ----- -4.693 -0.818 -0.063 RESID 115 (R): 0.562 0.933 ----- -3.761 1.099 -0.220 RESID 116 (Q): -0.513 0.426 ----- -0.957 -0.135 0.655 RESID 117 (K): -0.866 0.338 ----- -1.691 0.586 0.375 RESID 118 (A): 2.798 0.465 ----- -1.031 -0.281 0.413 RESID 119 (S): 1.102 -0.603 ----- 1.683 -0.732 0.429 RESID 120 (P): ----- ----- ----- 0.163 -0.960 ----- RESID 121 (Q): -6.400 0.327 ----- -3.181 0.743 -0.319 RESID 122 (G): 2.592 ----- ----- -2.121 ----- -0.489 RESID 123 (A): -0.369 -0.015 ----- -2.532 -0.204 0.032 RESID 124 (E): 1.657 0.077 ----- -1.921 -0.194 0.820 RESID 125 (L): -0.537 0.107 ----- -2.646 -0.089 -0.692 RESID 126 (Q): 4.133 0.064 ----- -1.872 -0.037 0.001 RESID 127 (E): 0.287 0.403 ----- -1.567 -1.615 0.297 RESID 128 (S): 2.627 -0.173 ----- -3.472 0.846 0.067 RESID 129 (A): 7.145 ----- ----- -0.552 -0.092 0.203 RESID 130 (R): 2.447 -0.289 ----- -0.633 0.540 0.585 RESID 131 (Q): -0.589 -0.140 ----- -0.147 0.162 0.414 RESID 132 (K): 0.664 -0.220 ----- -0.089 -0.746 -0.666 RESID 133 (L): 3.784 -0.070 ----- -0.163 -1.915 0.926 RESID 134 (Q): -0.378 -0.069 ----- 0.017 3.146 -0.240 RESID 135 (E): -0.710 0.264 ----- -1.257 -0.965 -0.841 RESID 136 (L): 3.258 0.320 ----- -1.772 1.182 -0.609 RESID 137 (Q): 3.825 -0.872 ----- 0.997 -4.406 -0.511 RESID 138 (G): 1.293 ----- ----- -0.937 ----- -0.075 RESID 139 (R): -7.561 -0.110 ----- -0.214 -1.895 -0.523 RESID 140 (L): 9.736 0.308 ----- 0.256 0.310 -0.389 RESID 141 (S): 3.779 -0.032 ----- -2.220 -0.737 0.464 RESID 142 (P): ----- ----- ----- 0.177 -0.351 ----- RESID 143 (V): -0.002 -0.150 ----- -0.461 1.333 0.059 RESID 144 (A): 3.489 0.264 ----- -0.825 -0.018 0.370 RESID 145 (E): 1.736 -0.078 ----- 0.002 -0.740 0.349 RESID 146 (E): -0.606 -0.072 ----- -0.723 -1.169 0.413 RESID 147 (F): -4.369 0.327 ----- -1.846 1.070 -0.225 RESID 148 (R): 1.149 0.627 ----- -1.816 0.569 -0.038 RESID 149 (D): -0.475 -0.153 ----- -2.599 0.012 0.612 RESID 150 (R): 6.371 -0.049 ----- -0.955 0.393 -0.480 RESID 152 (R): ----- ----- ----- -4.085 -0.256 ----- RESID 153 (T): 2.950 0.367 ----- -4.990 1.318 -0.156 RESID 154 (H): 5.764 0.468 ----- -2.417 1.099 0.160 RESID 155 (V): 2.627 0.647 ----- -3.106 1.114 0.599 RESID 156 (D): 0.352 0.183 ----- -0.611 -0.615 -0.303 RESID 157 (S): -0.270 0.118 ----- 0.077 -0.727 0.606 RESID 158 (L): -0.302 0.246 ----- -1.205 -1.028 -0.128 RESID 159 (R): 2.947 0.455 ----- -2.314 -1.264 0.378 RESID 160 (T): -1.344 -0.196 ----- -0.829 0.333 0.109 RESID 161 (Q): 3.656 -0.177 ----- -1.858 -3.118 0.134 RESID 162 (L): -5.145 -0.194 ----- 0.116 -0.006 0.152 RESID 163 (A): -1.106 0.190 ----- -0.621 -1.058 -0.878 RESID 164 (P): ----- ----- ----- -2.807 0.211 ----- RESID 165 (H): 3.203 0.129 ----- -4.321 -1.083 0.187 RESID 166 (S): 1.354 0.091 ----- -0.647 -0.073 -0.478 RESID 167 (E): 0.961 -0.137 ----- 3.686 1.616 -0.285 RESID 168 (Q): 1.741 0.224 ----- -3.568 -0.763 0.007 RESID 170 (R): ----- ----- ----- -0.830 -1.240 ----- RESID 171 (E): -1.853 -0.106 ----- -1.848 -0.238 0.106 RESID 172 (S): -1.302 0.106 ----- -4.401 -0.100 -0.355 RESID 173 (L): 4.046 0.292 ----- -3.182 -0.142 0.572 RESID 174 (A): 5.430 0.439 ----- 0.570 -0.868 0.735 RESID 175 (Q): -0.530 0.034 ----- 0.311 -1.314 0.472 RESID 176 (R): -1.095 0.207 ----- -2.196 -0.502 -0.059 RESID 177 (L): -1.211 0.280 ----- -1.135 -0.566 0.818 RESID 178 (A): 0.410 -0.103 ----- -0.117 -1.027 0.932 RESID 179 (E): -1.402 0.129 ----- -2.482 -0.433 -0.190 RESID 180 (L): 1.070 0.204 ----- -2.033 -0.423 0.391 RESID 181 (K): -0.093 0.481 ----- 3.847 -1.075 -0.108 RESID 182 (S): 1.425 0.068 ----- -1.474 -0.809 -0.065 RESID 183 (N): 3.907 -0.333 ----- 2.140 -0.361 0.404 RESID 184 (P): ----- ----- ----- -1.310 -0.914 ----- RESID 185 (T): 3.219 -0.135 ----- -0.200 -1.760 0.377 RESID 186 (L): 1.454 -0.189 ----- -0.266 -2.372 0.189 RESID 187 (N): -4.194 -0.406 ----- 0.465 -1.570 -0.158 RESID 188 (E): 0.024 -0.322 ----- 4.498 3.679 -1.133 RESID 189 (Y): -0.360 -0.076 ----- -1.626 1.481 0.483 RESID 190 (H): 4.986 0.155 ----- -0.449 -0.815 -0.209 RESID 191 (S): 4.237 -0.357 ----- -0.276 -0.557 0.315 RESID 192 (S): 8.474 0.416 ----- -0.253 -0.613 0.618 RESID 193 (A): -1.290 -0.155 ----- -0.444 -2.245 -0.051 RESID 194 (K): 6.492 -0.168 ----- 0.489 -0.971 -0.443 RESID 195 (S): -1.558 0.175 ----- -0.808 0.898 -0.563 RESID 196 (H): 3.654 0.105 ----- -2.686 -0.792 -0.899 RESID 197 (L): -2.259 0.490 ----- -3.581 -1.532 0.284 RESID 198 (K): -0.617 0.114 ----- -1.260 0.114 -0.339 RESID 199 (S): -1.622 0.157 ----- 0.473 0.520 -0.282 RESID 200 (L): 2.234 -0.205 ----- -2.224 -0.643 0.017 RESID 201 (G): 4.108 ----- ----- -2.336 ----- 0.613 RESID 202 (E): 5.384 0.117 ----- -2.074 3.123 -0.036 RESID 203 (K): ----- ----- ----- -0.755 -0.390 ----- RESID 204 (A): 3.906 -0.144 ----- 0.502 -1.680 0.504 RESID 205 (R): 2.793 0.007 ----- 0.592 -0.092 -0.252 RESID 206 (P): ----- ----- ----- -2.563 -0.388 ----- RESID 207 (A): 5.214 -0.011 ----- -2.355 -0.092 0.303 RESID 208 (L): 3.684 0.183 ----- -0.657 -1.030 0.646 RESID 209 (E): 0.657 0.264 ----- -3.392 0.723 0.678 RESID 210 (D): 1.988 -0.238 ----- -2.062 -3.625 0.130 RESID 211 (L): 2.904 -0.019 ----- 1.096 -2.286 1.099 RESID 212 (R): 1.105 0.442 ----- -1.977 -0.808 -0.339 RESID 213 (H): ----- ----- ----- -2.193 1.547 ----- RESID 214 (S): 0.538 -0.191 ----- 2.829 -0.029 0.490 RESID 215 (L): 1.295 0.147 ----- 0.341 -1.276 -0.416 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 200 Average Difference: -1.010 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 204 Average Difference: -0.092 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.182 ppm Count: 212 Average Difference: 1.189 +/- 1.833 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 205 Average Difference: 0.418 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 200 Average Difference: -0.116 +/- 0.571 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.678 121.678 122.062 -0.384 RESID 2 (E): HA 4.488 4.488 4.157 0.331 RESID 2 (E): CA 56.418 56.418 58.281 -1.863 RESID 2 (E): CB 29.014 29.014 29.123 -0.109 RESID 2 (E): H 8.276 8.276 8.780 -0.504 RESID 3 (P): CA 62.923 62.923 63.239 -0.316 RESID 3 (P): CB 31.547 31.547 32.108 -0.561 RESID 4 (Q): N 121.147 121.147 117.690 3.457 RESID 4 (Q): HA 4.349 4.349 4.092 0.257 RESID 4 (Q): CA 55.450 55.450 56.877 -1.427 RESID 4 (Q): CB 28.854 28.854 28.588 0.266 RESID 4 (Q): H 8.500 8.500 8.534 -0.034 RESID 5 (S): N 117.429 117.429 112.001 5.428 RESID 5 (S): HA 4.329 4.329 3.180 1.149 RESID 5 (S): CA 58.100 58.100 57.468 0.632 RESID 5 (S): CB 63.485 63.485 64.065 -0.580 RESID 5 (S): H 8.370 8.370 8.344 0.026 RESID 6 (Q): N 123.803 123.803 122.709 1.094 RESID 6 (Q): CA 56.330 56.330 59.769 -3.439 RESID 6 (Q): CB 28.800 28.800 28.953 -0.153 RESID 6 (Q): H 8.620 8.620 8.250 0.370 RESID 7 (W): N 119.022 119.022 116.924 2.098 RESID 7 (W): HA 4.394 4.394 4.434 -0.040 RESID 7 (W): CA 59.800 59.800 59.181 0.619 RESID 7 (W): CB 27.800 27.800 28.117 -0.317 RESID 7 (W): H 7.970 7.970 8.354 -0.384 RESID 8 (D): N 121.678 121.678 119.993 1.685 RESID 8 (D): HA 4.409 4.409 4.384 0.025 RESID 8 (D): CA 56.912 56.912 57.594 -0.682 RESID 8 (D): CB 38.400 38.400 39.891 -1.491 RESID 8 (D): H 8.440 8.440 6.964 1.476 RESID 9 (K): N 120.616 120.616 120.639 -0.023 RESID 9 (K): HA 4.090 4.090 4.130 -0.040 RESID 9 (K): CA 58.277 58.277 58.886 -0.609 RESID 9 (K): CB 31.550 31.550 31.862 -0.312 RESID 9 (K): H 7.830 7.830 7.243 0.587 RESID 10 (V): N 118.491 118.491 115.505 2.986 RESID 10 (V): HA 3.830 3.830 4.153 -0.323 RESID 10 (V): CA 65.630 65.630 66.880 -1.250 RESID 10 (V): CB 31.300 31.300 31.219 0.081 RESID 10 (V): H 7.160 7.160 8.170 -1.010 RESID 11 (K): N 122.210 122.210 118.807 3.403 RESID 11 (K): HA 3.880 3.880 3.896 -0.016 RESID 11 (K): CA 59.460 59.460 59.280 0.180 RESID 11 (K): CB 31.200 31.200 32.065 -0.865 RESID 11 (K): H 8.660 8.660 7.841 0.819 RESID 12 (D): N 119.553 119.553 120.985 -1.432 RESID 12 (D): HA 4.140 4.140 4.371 -0.231 RESID 12 (D): CA 57.381 57.381 57.191 0.190 RESID 12 (D): CB 39.800 39.800 40.842 -1.042 RESID 12 (D): H 7.790 7.790 7.780 0.010 RESID 13 (F): N 116.500 116.500 118.639 -2.139 RESID 13 (F): HA 4.690 4.690 4.149 0.541 RESID 13 (F): CA 58.662 58.662 60.462 -1.800 RESID 13 (F): CB 38.700 38.700 37.790 0.910 RESID 13 (F): H 7.680 7.680 7.771 -0.091 RESID 14 (A): N 122.209 122.209 122.790 -0.581 RESID 14 (A): HA 4.008 4.008 3.629 0.379 RESID 14 (A): CA 54.550 54.550 54.728 -0.178 RESID 14 (A): CB 17.250 17.250 17.879 -0.629 RESID 14 (A): H 8.760 8.760 7.263 1.497 RESID 15 (N): N 119.553 119.553 115.769 3.784 RESID 15 (N): HA 4.520 4.520 4.370 0.150 RESID 15 (N): CA 56.084 56.084 55.193 0.891 RESID 15 (N): CB 38.544 38.544 38.485 0.059 RESID 15 (N): H 8.930 8.930 7.518 1.412 RESID 16 (V): N 116.897 116.897 121.567 -4.670 RESID 16 (V): HA 3.590 3.590 3.608 -0.018 RESID 16 (V): CA 64.600 64.600 67.759 -3.159 RESID 16 (V): CB 31.800 31.800 31.697 0.103 RESID 16 (V): H 7.870 7.870 7.538 0.332 RESID 17 (Y): N 112.116 112.116 117.450 -5.334 RESID 17 (Y): HA 4.751 4.751 4.385 0.366 RESID 17 (Y): CA 59.040 59.040 60.645 -1.605 RESID 17 (Y): CB 39.060 39.060 37.161 1.899 RESID 17 (Y): H 8.000 8.000 8.362 -0.362 RESID 18 (V): N 114.241 114.241 120.973 -6.732 RESID 18 (V): HA 4.220 4.220 3.401 0.819 RESID 18 (V): CA 63.520 63.520 66.727 -3.207 RESID 18 (V): CB 31.128 31.128 31.410 -0.282 RESID 18 (V): H 7.600 7.600 6.813 0.787 RESID 19 (D): N 123.272 123.272 119.761 3.511 RESID 19 (D): HA 4.523 4.523 4.365 0.158 RESID 19 (D): CA 56.445 56.445 57.384 -0.939 RESID 19 (D): CB 38.700 38.700 40.971 -2.271 RESID 19 (D): H 8.890 8.890 8.143 0.747 RESID 20 (A): N 118.491 118.491 122.591 -4.100 RESID 20 (A): HA 4.230 4.230 4.293 -0.063 RESID 20 (A): CA 54.100 54.100 55.316 -1.216 RESID 20 (A): CB 18.760 18.760 19.042 -0.282 RESID 20 (A): H 6.630 6.630 7.584 -0.954 RESID 21 (V): N 116.897 116.897 116.976 -0.079 RESID 21 (V): HA 3.664 3.664 3.851 -0.187 RESID 21 (V): CA 66.200 66.200 65.925 0.275 RESID 21 (V): CB 30.460 30.460 31.749 -1.289 RESID 21 (V): H 7.410 7.410 7.733 -0.323 RESID 22 (K): N 121.147 121.147 118.283 2.864 RESID 22 (K): HA 4.222 4.222 4.012 0.210 RESID 22 (K): CA 59.300 59.300 59.081 0.219 RESID 22 (K): CB 31.100 31.100 31.608 -0.508 RESID 22 (K): H 8.180 8.180 8.372 -0.192 RESID 23 (D): N 121.278 121.278 119.543 1.735 RESID 23 (D): HA 4.566 4.566 4.530 0.036 RESID 23 (D): CA 56.300 56.300 56.872 -0.572 RESID 23 (D): CB 38.800 38.800 40.689 -1.889 RESID 23 (D): H 8.860 8.860 7.853 1.007 RESID 24 (S): N 118.491 118.491 115.216 3.275 RESID 24 (S): HA 4.132 4.132 3.521 0.611 RESID 24 (S): CA 61.600 61.600 60.767 0.833 RESID 24 (S): CB 62.442 62.442 62.418 0.024 RESID 24 (S): H 7.950 7.950 7.925 0.025 RESID 25 (G): N 108.377 108.377 110.503 -2.126 RESID 25 (G): CA 44.400 44.400 46.671 -2.271 RESID 25 (G): H 7.560 7.560 7.757 -0.197 RESID 26 (R): N 124.240 124.240 121.463 2.777 RESID 26 (R): HA 4.303 4.303 4.172 0.131 RESID 26 (R): CA 54.000 54.000 58.378 -4.378 RESID 26 (R): CB 28.240 28.240 29.891 -1.651 RESID 26 (R): H 8.200 8.200 7.709 0.491 RESID 27 (D): N 121.678 121.678 119.228 2.450 RESID 27 (D): HA 4.211 4.211 4.535 -0.324 RESID 27 (D): CA 58.380 58.380 57.170 1.210 RESID 27 (D): CB 40.400 40.400 41.611 -1.211 RESID 27 (D): H 7.880 7.880 7.687 0.193 RESID 28 (Y): N 121.440 121.440 122.308 -0.868 RESID 28 (Y): HA 4.480 4.480 4.781 -0.301 RESID 28 (Y): CA 57.800 57.800 59.911 -2.111 RESID 28 (Y): CB 38.322 38.322 38.657 -0.335 RESID 28 (Y): H 8.020 8.020 8.269 -0.249 RESID 29 (V): N 123.272 123.272 118.404 4.868 RESID 29 (V): HA 4.040 4.040 3.437 0.603 RESID 29 (V): CA 66.400 66.400 64.663 1.737 RESID 29 (V): CB 30.500 30.500 30.935 -0.435 RESID 29 (V): H 8.280 8.280 7.867 0.413 RESID 30 (S): N 117.429 117.429 115.971 1.458 RESID 30 (S): HA 4.000 4.000 4.052 -0.052 RESID 30 (S): CA 61.070 61.070 61.678 -0.608 RESID 30 (S): CB 62.000 62.000 62.891 -0.891 RESID 30 (S): H 8.930 8.930 7.526 1.404 RESID 31 (Q): N 121.147 121.147 121.408 -0.261 RESID 31 (Q): HA 4.136 4.136 4.059 0.077 RESID 31 (Q): CA 58.210 58.210 58.619 -0.409 RESID 31 (Q): CB 27.600 27.600 28.587 -0.987 RESID 31 (Q): H 7.740 7.740 7.506 0.234 RESID 32 (F): N 117.429 117.429 119.787 -2.358 RESID 32 (F): HA 4.020 4.020 3.999 0.021 RESID 32 (F): CA 60.600 60.600 61.373 -0.773 RESID 32 (F): CB 36.896 36.896 38.751 -1.855 RESID 32 (F): H 7.200 7.200 7.687 -0.487 RESID 33 (E): N 122.210 122.210 118.451 3.759 RESID 33 (E): HA 4.769 4.769 3.619 1.150 RESID 33 (E): CA 59.220 59.220 59.116 0.104 RESID 33 (E): CB 29.240 29.240 29.002 0.239 RESID 33 (E): H 8.160 8.160 7.624 0.536 RESID 34 (S): N 109.991 109.991 112.843 -2.852 RESID 34 (S): HA 4.309 4.309 4.251 0.058 RESID 34 (S): CA 58.240 58.240 60.465 -2.225 RESID 34 (S): CB 63.260 63.260 62.743 0.517 RESID 34 (S): H 7.890 7.890 7.277 0.613 RESID 35 (S): N 120.085 120.085 118.531 1.554 RESID 35 (S): HA 4.354 4.354 4.113 0.241 RESID 35 (S): CA 58.100 58.100 61.792 -3.692 RESID 35 (S): CB 64.398 64.398 62.774 1.624 RESID 35 (S): H 7.420 7.420 7.987 -0.567 RESID 36 (S): N 116.130 116.130 118.758 -2.628 RESID 36 (S): HA 4.350 4.350 4.116 0.234 RESID 36 (S): CA 58.600 58.600 61.896 -3.296 RESID 36 (S): CB 63.370 63.370 62.847 0.523 RESID 36 (S): H 8.100 8.100 7.525 0.575 RESID 37 (L): N 121.678 121.678 121.568 0.110 RESID 37 (L): HA 4.222 4.222 4.090 0.132 RESID 37 (L): CA 56.400 56.400 57.055 -0.655 RESID 37 (L): CB 41.200 41.200 41.827 -0.627 RESID 37 (L): H 8.290 8.290 7.433 0.857 RESID 38 (G): N 108.400 108.400 104.809 3.591 RESID 38 (G): CA 46.220 46.220 46.578 -0.358 RESID 38 (G): H 7.280 7.280 8.107 -0.827 RESID 39 (Q): N 120.920 120.920 122.505 -1.585 RESID 39 (Q): HA 4.092 4.092 4.089 0.003 RESID 39 (Q): CA 57.423 57.423 58.808 -1.385 RESID 39 (Q): CB 28.847 28.847 28.510 0.337 RESID 39 (Q): H 8.360 8.360 7.834 0.526 RESID 40 (Q): N 118.648 118.648 119.251 -0.603 RESID 40 (Q): HA 4.040 4.040 4.088 -0.048 RESID 40 (Q): CA 57.471 57.471 58.536 -1.065 RESID 40 (Q): CB 28.777 28.777 28.410 0.367 RESID 40 (Q): H 7.630 7.630 7.709 -0.079 RESID 41 (L): N 116.800 116.800 121.884 -5.084 RESID 41 (L): HA 4.222 4.222 4.001 0.221 RESID 41 (L): CA 55.400 55.400 58.170 -2.770 RESID 41 (L): CB 41.754 41.754 42.114 -0.360 RESID 41 (L): H 8.010 8.010 7.871 0.139 RESID 42 (N): N 115.840 115.840 117.487 -1.647 RESID 42 (N): HA 4.485 4.485 4.407 0.078 RESID 42 (N): CA 53.500 53.500 56.275 -2.775 RESID 42 (N): CB 37.000 37.000 38.680 -1.680 RESID 42 (N): H 7.840 7.840 7.730 0.110 RESID 43 (L): N 118.490 118.490 121.044 -2.554 RESID 43 (L): HA 4.480 4.480 4.275 0.205 RESID 43 (L): CA 55.502 55.502 57.754 -2.252 RESID 43 (L): CB 41.200 41.200 41.127 0.073 RESID 43 (L): H 9.670 9.670 8.078 1.592 RESID 44 (N): N 119.553 119.553 117.034 2.519 RESID 44 (N): HA 4.520 4.520 4.656 -0.136 RESID 44 (N): CA 52.770 52.770 56.451 -3.681 RESID 44 (N): CB 36.200 36.200 38.376 -2.176 RESID 44 (N): H 8.950 8.950 8.144 0.806 RESID 45 (L): N 119.553 119.553 118.003 1.550 RESID 45 (L): HA 4.048 4.048 4.565 -0.517 RESID 45 (L): CA 55.569 55.569 57.440 -1.871 RESID 45 (L): CB 41.250 41.250 41.632 -0.382 RESID 45 (L): H 8.970 8.970 7.737 1.233 RESID 46 (L): N 116.900 116.900 119.224 -2.324 RESID 46 (L): HA 4.351 4.351 4.196 0.155 RESID 46 (L): CA 54.684 54.684 57.526 -2.842 RESID 46 (L): CB 39.800 39.800 42.480 -2.680 RESID 46 (L): H 8.450 8.450 7.274 1.175 RESID 47 (E): N 122.741 122.741 118.782 3.959 RESID 47 (E): HA 4.018 4.018 3.915 0.103 RESID 47 (E): CA 58.280 58.280 59.157 -0.877 RESID 47 (E): CB 28.800 28.800 29.223 -0.423 RESID 47 (E): H 7.490 7.490 8.438 -0.948 RESID 48 (N): N 117.200 117.200 118.760 -1.560 RESID 48 (N): HA 4.300 4.300 4.466 -0.166 RESID 48 (N): CA 53.550 53.550 55.447 -1.897 RESID 48 (N): CB 38.490 38.490 37.661 0.829 RESID 48 (N): H 8.450 8.450 8.465 -0.015 RESID 49 (W): N 119.320 119.320 121.014 -1.694 RESID 49 (W): HA 4.300 4.300 4.452 -0.152 RESID 49 (W): CA 56.200 56.200 59.911 -3.711 RESID 49 (W): CB 27.800 27.800 29.522 -1.722 RESID 49 (W): H 8.050 8.050 7.823 0.227 RESID 50 (D): N 124.860 124.860 115.551 9.309 RESID 50 (D): HA 4.690 4.690 4.726 -0.036 RESID 50 (D): CA 54.180 54.180 55.355 -1.175 RESID 50 (D): CB 40.318 40.318 44.669 -4.351 RESID 50 (D): H 8.470 8.470 7.847 0.623 RESID 51 (T): N 114.240 114.240 112.787 1.453 RESID 51 (T): HA 4.250 4.250 4.464 -0.214 RESID 51 (T): CA 61.800 61.800 61.882 -0.082 RESID 51 (T): CB 69.000 69.000 70.288 -1.288 RESID 51 (T): H 7.920 7.920 8.275 -0.355 RESID 52 (L): N 124.335 124.335 125.723 -1.388 RESID 52 (L): HA 4.261 4.261 4.094 0.167 RESID 52 (L): CA 54.800 54.800 56.773 -1.973 RESID 52 (L): CB 41.200 41.200 42.170 -0.970 RESID 52 (L): H 8.000 8.000 8.520 -0.520 RESID 53 (G): N 109.991 109.991 111.976 -1.985 RESID 53 (G): CA 44.700 44.700 45.602 -0.902 RESID 53 (G): H 8.450 8.450 8.762 -0.312 RESID 54 (S): N 113.710 113.710 118.437 -4.727 RESID 54 (S): HA 4.480 4.480 4.201 0.279 RESID 54 (S): CA 57.300 57.300 60.543 -3.243 RESID 54 (S): CB 63.100 63.100 63.240 -0.141 RESID 54 (S): H 8.060 8.060 8.533 -0.473 RESID 55 (T): N 116.897 116.897 114.090 2.807 RESID 55 (T): HA 4.044 4.044 3.970 0.074 RESID 55 (T): CA 61.700 61.700 64.885 -3.185 RESID 55 (T): CB 69.800 69.800 68.475 1.325 RESID 55 (T): H 8.210 8.210 8.408 -0.198 RESID 56 (V): N 123.300 123.300 114.246 9.054 RESID 56 (V): HA 3.793 3.793 4.523 -0.730 RESID 56 (V): CA 66.384 66.384 61.478 4.906 RESID 56 (V): CB 30.268 30.268 32.859 -2.591 RESID 56 (V): H 8.280 8.280 7.842 0.438 RESID 57 (S): N 117.429 117.429 115.347 2.082 RESID 57 (S): HA 4.136 4.136 4.292 -0.156 RESID 57 (S): CA 61.100 61.100 60.734 0.366 RESID 57 (S): CB 62.800 62.800 63.234 -0.434 RESID 57 (S): H 7.850 7.850 8.183 -0.333 RESID 58 (Q): N 128.580 128.580 115.555 13.025 RESID 58 (Q): HA 4.260 4.260 4.307 -0.047 RESID 58 (Q): CA 56.642 56.642 56.615 0.027 RESID 58 (Q): CB 29.023 29.023 28.866 0.157 RESID 58 (Q): H 7.990 7.990 7.869 0.121 RESID 59 (L): N 122.210 122.210 119.269 2.941 RESID 59 (L): HA 4.310 4.310 3.973 0.337 RESID 59 (L): CA 55.300 55.300 59.040 -3.740 RESID 59 (L): CB 41.160 41.160 41.017 0.143 RESID 59 (L): H 8.050 8.050 8.154 -0.104 RESID 60 (Q): N 120.085 120.085 118.507 1.578 RESID 60 (Q): HA 4.222 4.222 4.137 0.085 RESID 60 (Q): CA 55.960 55.960 58.917 -2.957 RESID 60 (Q): CB 27.900 27.900 27.683 0.217 RESID 60 (Q): H 8.210 8.210 8.592 -0.382 RESID 61 (E): N 120.920 120.920 118.436 2.484 RESID 61 (E): HA 4.216 4.216 3.978 0.238 RESID 61 (E): CA 56.900 56.900 59.456 -2.557 RESID 61 (E): CB 28.500 28.500 29.263 -0.763 RESID 61 (E): H 8.590 8.590 8.673 -0.083 RESID 62 (R): N 118.833 118.833 118.252 0.581 RESID 62 (R): HA 4.161 4.161 4.224 -0.063 RESID 62 (R): CA 58.030 58.030 58.517 -0.487 RESID 62 (R): CB 29.400 29.400 30.526 -1.126 RESID 62 (R): H 7.680 7.680 8.250 -0.570 RESID 63 (L): N 118.790 118.790 120.725 -1.935 RESID 63 (L): HA 4.100 4.100 4.106 -0.006 RESID 63 (L): CA 56.360 56.360 57.465 -1.105 RESID 63 (L): CB 41.130 41.130 41.410 -0.280 RESID 63 (L): H 8.320 8.320 7.777 0.543 RESID 64 (G): N 104.679 104.679 108.205 -3.526 RESID 64 (G): CA 44.145 44.145 48.102 -3.957 RESID 64 (G): H 7.220 7.220 8.501 -1.281 RESID 65 (P): CA 62.817 62.817 64.927 -2.110 RESID 65 (P): CB 31.290 31.290 31.452 -0.162 RESID 66 (L): N 124.866 124.866 120.671 4.195 RESID 66 (L): HA 4.609 4.609 4.302 0.307 RESID 66 (L): CA 52.900 52.900 58.793 -5.893 RESID 66 (L): CB 43.200 43.200 41.121 2.079 RESID 66 (L): H 8.550 8.550 8.065 0.485 RESID 67 (T): N 112.116 112.116 112.887 -0.771 RESID 67 (T): HA 4.824 4.824 4.480 0.344 RESID 67 (T): CA 59.240 59.240 66.239 -6.999 RESID 67 (T): CB 71.550 71.550 69.059 2.491 RESID 67 (T): H 7.650 7.650 8.043 -0.393 RESID 68 (R): N 120.085 120.085 120.175 -0.090 RESID 68 (R): HA 4.230 4.230 4.001 0.229 RESID 68 (R): CA 58.600 58.600 58.914 -0.314 RESID 68 (R): CB 28.900 28.900 29.916 -1.016 RESID 68 (R): H 8.950 8.950 7.567 1.383 RESID 69 (D): N 116.366 116.366 120.169 -3.803 RESID 69 (D): HA 4.249 4.249 4.356 -0.107 RESID 69 (D): CA 56.100 56.100 58.386 -2.285 RESID 69 (D): CB 39.550 39.550 40.722 -1.173 RESID 69 (D): H 8.100 8.100 7.908 0.192 RESID 70 (F): N 119.553 119.553 118.791 0.762 RESID 70 (F): HA 4.090 4.090 3.876 0.214 RESID 70 (F): CA 60.700 60.700 59.297 1.403 RESID 70 (F): CB 38.100 38.100 37.568 0.532 RESID 70 (F): H 7.420 7.420 7.110 0.310 RESID 71 (W): N 120.085 120.085 121.978 -1.893 RESID 71 (W): HA 4.044 4.044 3.241 0.803 RESID 71 (W): CA 58.100 58.100 61.338 -3.238 RESID 71 (W): CB 28.100 28.100 28.729 -0.629 RESID 71 (W): H 6.950 6.950 7.069 -0.119 RESID 72 (D): N 121.450 121.450 118.081 3.369 RESID 72 (D): HA 4.310 4.310 3.402 0.908 RESID 72 (D): CA 55.350 55.350 56.770 -1.420 RESID 72 (D): CB 40.000 40.000 40.302 -0.302 RESID 72 (D): H 8.350 8.350 7.630 0.720 RESID 73 (N): N 117.200 117.200 118.877 -1.677 RESID 73 (N): HA 4.220 4.220 4.354 -0.134 RESID 73 (N): CA 54.500 54.500 56.366 -1.866 RESID 73 (N): CB 40.000 40.000 38.759 1.241 RESID 73 (N): H 7.700 7.700 7.744 -0.044 RESID 74 (L): N 123.600 123.600 119.960 3.640 RESID 74 (L): HA 4.350 4.350 4.448 -0.098 RESID 74 (L): CA 54.700 54.700 57.580 -2.880 RESID 74 (L): CB 41.400 41.400 42.184 -0.784 RESID 74 (L): H 8.330 8.330 8.434 -0.104 RESID 75 (E): N 121.400 121.400 120.238 1.162 RESID 75 (E): HA 4.000 4.000 3.805 0.195 RESID 75 (E): CA 58.200 58.200 59.146 -0.946 RESID 75 (E): CB 28.400 28.400 28.743 -0.343 RESID 75 (E): H 8.600 8.600 8.240 0.360 RESID 76 (K): N 118.000 118.000 118.684 -0.684 RESID 76 (K): HA 4.117 4.117 4.110 0.007 RESID 76 (K): CA 58.400 58.400 58.892 -0.492 RESID 76 (K): CB 32.480 32.480 32.496 -0.016 RESID 76 (K): H 7.690 7.690 7.433 0.257 RESID 77 (E): N 115.835 115.835 119.042 -3.207 RESID 77 (E): HA 4.310 4.310 3.988 0.322 RESID 77 (E): CA 54.785 54.785 60.147 -5.362 RESID 77 (E): CB 28.355 28.355 29.419 -1.064 RESID 77 (E): H 8.290 8.290 7.785 0.505 RESID 78 (T): N 120.300 120.300 112.387 7.913 RESID 78 (T): HA 4.410 4.410 3.902 0.508 RESID 78 (T): CA 68.100 68.100 66.555 1.544 RESID 78 (T): CB 69.451 69.451 68.559 0.892 RESID 78 (T): H 7.490 7.490 8.286 -0.796 RESID 79 (D): N 120.085 120.085 121.684 -1.599 RESID 79 (D): HA 4.480 4.480 4.329 0.151 RESID 79 (D): CA 57.426 57.426 57.077 0.349 RESID 79 (D): CB 39.240 39.240 40.694 -1.454 RESID 79 (D): H 8.880 8.880 7.735 1.145 RESID 80 (W): N 123.803 123.803 122.591 1.212 RESID 80 (W): HA 4.280 4.280 4.334 -0.054 RESID 80 (W): CA 60.660 60.660 61.603 -0.943 RESID 80 (W): CB 27.000 27.000 30.200 -3.200 RESID 80 (W): H 7.760 7.760 7.976 -0.216 RESID 81 (V): N 118.790 118.790 117.073 1.717 RESID 81 (V): HA 4.280 4.280 3.869 0.411 RESID 81 (V): CA 61.200 61.200 66.240 -5.040 RESID 81 (V): CB 29.900 29.900 31.722 -1.822 RESID 81 (V): H 8.160 8.160 8.805 -0.645 RESID 82 (R): N 119.190 119.190 119.934 -0.744 RESID 82 (R): HA 4.480 4.480 3.996 0.484 RESID 82 (R): CA 58.400 58.400 59.338 -0.938 RESID 82 (R): CB 29.800 29.800 30.187 -0.387 RESID 82 (R): H 7.100 7.100 8.286 -1.186 RESID 83 (Q): N 117.960 117.960 118.490 -0.530 RESID 83 (Q): HA 4.222 4.222 3.971 0.251 RESID 83 (Q): CA 55.600 55.600 58.442 -2.842 RESID 83 (Q): CB 28.550 28.550 28.240 0.310 RESID 83 (Q): H 8.050 8.050 7.868 0.182 RESID 84 (E): N 119.022 119.022 118.924 0.098 RESID 84 (E): HA 4.100 4.100 3.961 0.139 RESID 84 (E): CA 57.300 57.300 58.431 -1.131 RESID 84 (E): CB 28.600 28.600 29.032 -0.432 RESID 84 (E): H 7.920 7.920 8.279 -0.359 RESID 85 (M): N 117.565 117.565 120.268 -2.703 RESID 85 (M): HA 4.265 4.265 3.979 0.286 RESID 85 (M): CA 55.020 55.020 59.176 -4.156 RESID 85 (M): CB 33.000 33.000 32.121 0.879 RESID 85 (M): H 8.230 8.230 7.507 0.723 RESID 86 (N): N 119.022 119.022 116.301 2.721 RESID 86 (N): HA 4.570 4.570 4.465 0.105 RESID 86 (N): CA 56.000 56.000 56.511 -0.511 RESID 86 (N): CB 37.700 37.700 38.557 -0.857 RESID 86 (N): H 8.600 8.600 7.754 0.846 RESID 87 (K): N 120.273 120.273 120.332 -0.059 RESID 87 (K): HA 4.100 4.100 3.875 0.225 RESID 87 (K): CA 59.000 59.000 59.766 -0.766 RESID 87 (K): CB 30.900 30.900 32.213 -1.313 RESID 87 (K): H 7.220 7.220 7.586 -0.366 RESID 88 (D): N 121.147 121.147 119.308 1.839 RESID 88 (D): HA 4.480 4.480 4.390 0.090 RESID 88 (D): CA 56.840 56.840 57.352 -0.512 RESID 88 (D): CB 39.450 39.450 40.670 -1.220 RESID 88 (D): H 7.390 7.390 8.019 -0.629 RESID 89 (L): N 122.741 122.741 120.157 2.584 RESID 89 (L): HA 4.470 4.470 3.909 0.561 RESID 89 (L): CA 57.000 57.000 58.543 -1.543 RESID 89 (L): CB 41.000 41.000 42.203 -1.203 RESID 89 (L): H 8.910 8.910 7.429 1.481 RESID 90 (E): N 119.553 119.553 117.602 1.951 RESID 90 (E): HA 4.050 4.050 4.121 -0.071 RESID 90 (E): CA 59.100 59.100 58.549 0.551 RESID 90 (E): CB 28.556 28.556 29.722 -1.166 RESID 90 (E): H 8.260 8.260 7.761 0.499 RESID 91 (E): N 119.190 119.190 120.191 -1.001 RESID 91 (E): HA 4.136 4.136 4.132 0.004 RESID 91 (E): CA 58.600 58.600 59.293 -0.693 RESID 91 (E): CB 28.600 28.600 29.991 -1.391 RESID 91 (E): H 7.470 7.470 8.149 -0.679 RESID 92 (V): N 122.230 122.230 115.627 6.603 RESID 92 (V): HA 3.837 3.837 3.927 -0.090 RESID 92 (V): CA 65.900 65.900 66.303 -0.403 RESID 92 (V): CB 29.200 29.200 32.062 -2.862 RESID 92 (V): H 8.420 8.420 8.254 0.166 RESID 93 (K): N 121.300 121.300 118.796 2.504 RESID 93 (K): HA 3.836 3.836 4.155 -0.319 RESID 93 (K): CA 59.900 59.900 58.746 1.154 RESID 93 (K): CB 31.277 31.277 31.884 -0.606 RESID 93 (K): H 9.000 9.000 7.687 1.313 RESID 94 (Q): N 116.900 116.900 117.277 -0.377 RESID 94 (Q): HA 4.094 4.094 4.334 -0.240 RESID 94 (Q): CA 57.731 57.731 57.947 -0.216 RESID 94 (Q): CB 27.700 27.700 28.395 -0.695 RESID 94 (Q): H 7.320 7.320 7.765 -0.445 RESID 95 (K): N 119.190 119.190 119.420 -0.230 RESID 95 (K): HA 4.137 4.137 4.247 -0.110 RESID 95 (K): CA 57.700 57.700 58.124 -0.424 RESID 95 (K): CB 31.800 31.800 33.215 -1.415 RESID 95 (K): H 7.590 7.590 7.682 -0.092 RESID 96 (V): N 111.000 111.000 116.203 -5.203 RESID 96 (V): HA 4.138 4.138 3.519 0.619 RESID 96 (V): CA 61.600 61.600 65.600 -4.000 RESID 96 (V): CB 31.500 31.500 31.483 0.017 RESID 96 (V): H 7.960 7.960 7.600 0.360 RESID 97 (Q): N 122.210 122.210 118.937 3.273 RESID 97 (Q): HA 4.030 4.030 4.255 -0.225 RESID 97 (Q): CA 59.226 59.226 57.894 1.332 RESID 97 (Q): CB 24.578 24.578 26.662 -2.084 RESID 97 (Q): H 7.380 7.380 8.188 -0.808 RESID 98 (P): CA 65.400 65.400 63.193 2.208 RESID 98 (P): CB 30.336 30.336 32.198 -1.862 RESID 99 (Y): N 116.900 116.900 116.893 0.007 RESID 99 (Y): HA 4.480 4.480 4.142 0.338 RESID 99 (Y): CA 58.446 58.446 59.071 -0.625 RESID 99 (Y): CB 36.344 36.344 37.021 -0.677 RESID 99 (Y): H 7.100 7.100 7.795 -0.695 RESID 100 (L): N 123.270 123.270 123.291 -0.021 RESID 100 (L): HA 3.964 3.964 4.734 -0.770 RESID 100 (L): CA 57.300 57.300 54.812 2.488 RESID 100 (L): CB 40.950 40.950 42.974 -2.024 RESID 100 (L): H 7.500 7.500 7.889 -0.389 RESID 101 (D): N 119.500 119.500 119.701 -0.201 RESID 101 (D): HA 3.810 3.810 4.632 -0.822 RESID 101 (D): CA 58.200 58.200 54.694 3.506 RESID 101 (D): CB 39.100 39.100 39.914 -0.815 RESID 101 (D): H 8.450 8.450 8.176 0.274 RESID 102 (E): N 121.221 121.221 120.887 0.334 RESID 102 (E): HA 4.222 4.222 3.932 0.290 RESID 102 (E): CA 59.200 59.200 58.750 0.450 RESID 102 (E): CB 31.100 31.100 28.943 2.157 RESID 102 (E): H 8.190 8.190 8.387 -0.197 RESID 103 (F): N 124.065 124.065 119.912 4.153 RESID 103 (F): HA 4.520 4.520 4.242 0.278 RESID 103 (F): CA 57.183 57.183 60.564 -3.381 RESID 103 (F): CB 38.608 38.608 37.961 0.648 RESID 103 (F): H 8.170 8.170 7.228 0.942 RESID 104 (Q): N 123.272 123.272 118.057 5.215 RESID 104 (Q): HA 4.222 4.222 4.072 0.150 RESID 104 (Q): CA 55.460 55.460 59.161 -3.701 RESID 104 (Q): CB 29.200 29.200 28.314 0.886 RESID 104 (Q): H 8.030 8.030 8.419 -0.389 RESID 105 (K): N 119.600 119.600 120.308 -0.708 RESID 105 (K): HA 4.136 4.136 4.078 0.058 RESID 105 (K): CA 57.830 57.830 58.721 -0.891 RESID 105 (K): CB 32.220 32.220 32.186 0.034 RESID 105 (K): H 7.800 7.800 7.576 0.224 RESID 106 (K): N 117.960 117.960 120.826 -2.866 RESID 106 (K): HA 4.093 4.093 4.080 0.013 RESID 106 (K): CA 57.860 57.860 59.514 -1.654 RESID 106 (K): CB 32.080 32.080 31.876 0.204 RESID 106 (K): H 7.740 7.740 8.117 -0.377 RESID 107 (W): N 119.320 119.320 118.895 0.425 RESID 107 (W): HA 4.310 4.310 4.249 0.061 RESID 107 (W): CA 54.900 54.900 60.542 -5.642 RESID 107 (W): CB 28.400 28.400 29.253 -0.854 RESID 107 (W): H 8.390 8.390 7.825 0.565 RESID 108 (K): N 120.390 120.390 119.611 0.779 RESID 108 (K): HA 4.350 4.350 3.750 0.600 RESID 108 (K): CA 58.170 58.170 58.086 0.084 RESID 108 (K): CB 30.250 30.250 32.002 -1.752 RESID 108 (K): H 7.420 7.420 7.775 -0.355 RESID 109 (E): N 120.220 120.220 119.954 0.266 RESID 109 (E): HA 3.922 3.922 4.001 -0.079 RESID 109 (E): CA 58.230 58.230 59.292 -1.062 RESID 109 (E): CB 29.230 29.230 29.533 -0.303 RESID 109 (E): H 7.800 7.800 7.562 0.238 RESID 110 (D): N 121.678 121.678 119.907 1.771 RESID 110 (D): HA 4.096 4.096 4.253 -0.157 RESID 110 (D): CA 57.514 57.514 57.260 0.255 RESID 110 (D): CB 40.005 40.005 40.608 -0.603 RESID 110 (D): H 8.220 8.220 8.375 -0.155 RESID 111 (V): N 123.537 123.537 116.861 6.676 RESID 111 (V): CA 66.380 66.380 66.189 0.191 RESID 111 (V): CB 30.800 30.800 30.895 -0.095 RESID 111 (V): H 9.170 9.170 7.200 1.970 RESID 112 (E): N 120.200 120.200 120.945 -0.745 RESID 112 (E): HA 4.179 4.179 4.003 0.176 RESID 112 (E): CA 58.431 58.431 59.304 -0.874 RESID 112 (E): CB 27.878 27.878 29.293 -1.415 RESID 112 (E): H 7.540 7.540 7.425 0.115 RESID 113 (L): N 120.815 120.815 118.836 1.979 RESID 113 (L): HA 4.439 4.439 3.799 0.640 RESID 113 (L): CA 53.800 53.800 57.817 -4.017 RESID 113 (L): CB 41.060 41.060 40.698 0.362 RESID 113 (L): H 7.900 7.900 7.473 0.427 RESID 114 (Y): N 120.920 120.920 120.244 0.676 RESID 114 (Y): HA 4.520 4.520 3.953 0.567 RESID 114 (Y): CA 56.942 56.942 61.793 -4.851 RESID 114 (Y): CB 37.834 37.834 38.531 -0.696 RESID 114 (Y): H 8.370 8.370 7.964 0.406 RESID 115 (R): N 118.260 118.260 117.663 0.597 RESID 115 (R): HA 4.820 4.820 3.770 1.050 RESID 115 (R): CA 55.700 55.700 59.771 -4.071 RESID 115 (R): CB 30.600 30.600 29.734 0.866 RESID 115 (R): H 7.630 7.630 7.831 -0.201 RESID 116 (Q): N 116.670 116.670 117.016 -0.346 RESID 116 (Q): HA 4.480 4.480 4.017 0.463 RESID 116 (Q): CA 57.100 57.100 58.214 -1.114 RESID 116 (Q): CB 28.060 28.060 28.118 -0.058 RESID 116 (Q): H 7.980 7.980 7.388 0.592 RESID 117 (K): N 119.200 119.200 120.228 -1.028 RESID 117 (K): HA 4.211 4.211 3.909 0.302 RESID 117 (K): CA 56.700 56.700 58.351 -1.651 RESID 117 (K): CB 32.100 32.100 31.474 0.626 RESID 117 (K): H 7.780 7.780 7.430 0.350 RESID 118 (A): N 122.740 122.740 119.849 2.891 RESID 118 (A): HA 4.179 4.179 3.668 0.511 RESID 118 (A): CA 52.100 52.100 53.244 -1.144 RESID 118 (A): CB 18.100 18.100 18.259 -0.158 RESID 118 (A): H 8.100 8.100 7.701 0.399 RESID 119 (S): N 115.840 115.840 114.497 1.343 RESID 119 (S): HA 4.210 4.210 4.809 -0.599 RESID 119 (S): CA 55.900 55.900 54.186 1.714 RESID 119 (S): CB 62.900 62.900 63.666 -0.766 RESID 119 (S): H 7.800 7.800 7.282 0.518 RESID 120 (P): CA 63.074 63.074 63.066 0.007 RESID 120 (P): CB 31.408 31.408 32.364 -0.956 RESID 121 (Q): N 120.800 120.800 126.550 -5.750 RESID 121 (Q): HA 4.350 4.350 4.049 0.301 RESID 121 (Q): CA 55.800 55.800 58.783 -2.983 RESID 121 (Q): CB 28.300 28.300 27.738 0.561 RESID 121 (Q): H 8.450 8.450 8.677 -0.227 RESID 122 (G): N 109.991 109.991 107.460 2.531 RESID 122 (G): CA 44.500 44.500 46.324 -1.824 RESID 122 (G): H 8.380 8.380 8.870 -0.490 RESID 123 (A): N 124.866 124.866 125.679 -0.813 RESID 123 (A): HA 4.280 4.280 4.481 -0.201 RESID 123 (A): CA 52.440 52.440 54.840 -2.400 RESID 123 (A): CB 18.530 18.530 18.613 -0.083 RESID 123 (A): H 8.200 8.200 7.750 0.451 RESID 124 (E): N 120.000 120.000 118.178 1.822 RESID 124 (E): HA 4.265 4.265 4.185 0.080 RESID 124 (E): CA 56.533 56.533 57.924 -1.391 RESID 124 (E): CB 29.150 29.150 29.629 -0.479 RESID 124 (E): H 8.510 8.510 7.739 0.771 RESID 125 (L): N 122.740 122.740 123.737 -0.997 RESID 125 (L): HA 4.222 4.222 4.067 0.155 RESID 125 (L): CA 55.600 55.600 58.079 -2.479 RESID 125 (L): CB 41.500 41.500 41.873 -0.374 RESID 125 (L): H 8.110 8.110 8.442 -0.332 RESID 126 (Q): N 120.616 120.616 116.835 3.781 RESID 126 (Q): HA 4.140 4.140 3.973 0.167 RESID 126 (Q): CA 56.600 56.600 58.986 -2.386 RESID 126 (Q): CB 28.200 28.200 28.540 -0.340 RESID 126 (Q): H 8.190 8.190 8.205 -0.015 RESID 127 (E): N 121.221 121.221 120.586 0.635 RESID 127 (E): HA 4.480 4.480 4.044 0.436 RESID 127 (E): CA 57.800 57.800 59.327 -1.527 RESID 127 (E): CB 28.000 28.000 29.708 -1.708 RESID 127 (E): H 8.130 8.130 7.735 0.395 RESID 128 (S): N 117.960 117.960 115.482 2.478 RESID 128 (S): HA 4.140 4.140 4.260 -0.120 RESID 128 (S): CA 57.800 57.800 61.399 -3.599 RESID 128 (S): CB 63.860 63.860 63.082 0.778 RESID 128 (S): H 8.580 8.580 8.555 0.025 RESID 129 (A): N 132.300 132.300 124.341 7.959 RESID 129 (A): CA 53.505 53.505 54.052 -0.547 RESID 129 (A): CB 18.600 18.600 18.965 -0.365 RESID 129 (A): H 7.980 7.980 7.874 0.106 RESID 130 (R): N 119.553 119.553 116.509 3.044 RESID 130 (R): HA 4.274 4.274 4.710 -0.436 RESID 130 (R): CA 55.300 55.300 55.151 0.149 RESID 130 (R): CB 31.600 31.600 30.946 0.654 RESID 130 (R): H 8.150 8.150 7.739 0.411 RESID 131 (Q): N 117.960 117.960 118.935 -0.975 RESID 131 (Q): HA 4.350 4.350 4.391 -0.041 RESID 131 (Q): CA 56.066 56.066 54.985 1.081 RESID 131 (Q): CB 29.000 29.000 30.014 -1.014 RESID 131 (Q): H 7.880 7.880 7.559 0.321 RESID 132 (K): N 121.357 121.357 116.308 5.049 RESID 132 (K): HA 4.136 4.136 4.018 0.118 RESID 132 (K): CA 56.800 56.800 57.784 -0.984 RESID 132 (K): CB 31.100 31.100 31.900 -0.800 RESID 132 (K): H 7.892 7.892 8.650 -0.758 RESID 133 (L): N 120.620 120.620 119.083 1.537 RESID 133 (L): HA 4.480 4.480 4.609 -0.129 RESID 133 (L): CA 53.900 53.900 54.648 -0.747 RESID 133 (L): CB 41.230 41.230 42.269 -1.039 RESID 133 (L): H 8.320 8.320 7.788 0.532 RESID 134 (Q): N 121.147 121.147 121.449 -0.302 RESID 134 (Q): HA 4.222 4.222 4.371 -0.149 RESID 134 (Q): CA 56.146 56.146 55.379 0.767 RESID 134 (Q): CB 31.813 31.813 29.556 2.257 RESID 134 (Q): H 7.870 7.870 8.353 -0.483 RESID 135 (E): N 121.678 121.678 121.473 0.205 RESID 135 (E): HA 4.136 4.136 4.260 -0.124 RESID 135 (E): CA 55.904 55.904 56.492 -0.588 RESID 135 (E): CB 28.953 28.953 30.202 -1.249 RESID 135 (E): H 7.892 7.892 8.240 -0.348 RESID 136 (L): N 121.357 121.357 119.738 1.619 RESID 136 (L): HA 4.351 4.351 4.448 -0.097 RESID 136 (L): CA 54.765 54.765 54.800 -0.035 RESID 136 (L): CB 41.823 41.823 40.135 1.688 RESID 136 (L): H 7.962 7.962 8.489 -0.527 RESID 137 (Q): N 124.866 124.866 122.875 1.991 RESID 137 (Q): HA 4.222 4.222 3.981 0.241 RESID 137 (Q): CA 56.300 56.300 58.077 -1.776 RESID 137 (Q): CB 28.000 28.000 29.118 -1.118 RESID 137 (Q): H 7.938 7.938 8.529 -0.591 RESID 138 (G): N 111.054 111.054 105.948 5.106 RESID 138 (G): CA 44.800 44.800 45.042 -0.242 RESID 138 (G): H 8.410 8.410 8.136 0.274 RESID 139 (R): N 116.366 116.366 120.298 -3.932 RESID 139 (R): HA 4.230 4.230 4.422 -0.192 RESID 139 (R): CA 56.300 56.300 55.788 0.512 RESID 139 (R): CB 28.700 28.700 31.238 -2.538 RESID 139 (R): H 8.080 8.080 8.256 -0.176 RESID 140 (L): N 126.460 126.460 122.598 3.862 RESID 140 (L): HA 4.220 4.220 4.012 0.208 RESID 140 (L): CA 56.500 56.500 54.845 1.655 RESID 140 (L): CB 41.496 41.496 41.275 0.221 RESID 140 (L): H 7.740 7.740 8.122 -0.382 RESID 141 (S): N 119.190 119.190 115.743 3.447 RESID 141 (S): HA 4.390 4.390 4.242 0.148 RESID 141 (S): CA 56.384 56.384 59.021 -2.637 RESID 141 (S): CB 62.996 62.996 63.266 -0.270 RESID 141 (S): H 8.430 8.430 8.162 0.268 RESID 142 (P): CA 64.840 64.840 64.888 -0.048 RESID 142 (P): CB 31.345 31.345 31.530 -0.185 RESID 143 (V): N 116.900 116.900 116.990 -0.090 RESID 143 (V): HA 4.100 4.100 4.298 -0.198 RESID 143 (V): CA 63.800 63.800 63.805 -0.005 RESID 143 (V): CB 31.400 31.400 30.207 1.193 RESID 143 (V): H 7.780 7.780 8.018 -0.238 RESID 144 (A): N 125.700 125.700 122.193 3.507 RESID 144 (A): HA 4.390 4.390 4.071 0.319 RESID 144 (A): CA 54.200 54.200 54.979 -0.779 RESID 144 (A): CB 18.361 18.361 18.350 0.011 RESID 144 (A): H 7.970 7.970 7.531 0.439 RESID 145 (E): N 120.000 120.000 117.894 2.106 RESID 145 (E): HA 3.920 3.920 3.996 -0.076 RESID 145 (E): CA 59.400 59.400 59.584 -0.184 RESID 145 (E): CB 28.400 28.400 29.245 -0.845 RESID 145 (E): H 8.600 8.600 8.405 0.195 RESID 146 (E): N 119.022 119.022 120.158 -1.136 RESID 146 (E): HA 4.050 4.050 4.130 -0.080 RESID 146 (E): CA 58.422 58.422 59.039 -0.617 RESID 146 (E): CB 28.172 28.172 29.381 -1.209 RESID 146 (E): H 8.070 8.070 7.769 0.301 RESID 147 (F): N 117.023 117.023 120.402 -3.379 RESID 147 (F): HA 4.523 4.523 4.156 0.367 RESID 147 (F): CA 58.592 58.592 60.857 -2.265 RESID 147 (F): CB 40.344 40.344 39.153 1.191 RESID 147 (F): H 8.161 8.161 8.305 -0.144 RESID 148 (R): N 120.085 120.085 118.747 1.338 RESID 148 (R): HA 4.136 4.136 3.781 0.355 RESID 148 (R): CA 57.700 57.700 59.709 -2.009 RESID 148 (R): CB 30.400 30.400 30.091 0.309 RESID 148 (R): H 8.325 8.325 7.610 0.715 RESID 149 (D): N 118.530 118.530 119.634 -1.104 RESID 149 (D): HA 4.310 4.310 4.356 -0.046 RESID 149 (D): CA 54.600 54.600 57.266 -2.666 RESID 149 (D): CB 41.000 41.000 40.798 0.202 RESID 149 (D): H 8.270 8.270 7.966 0.304 RESID 150 (R): N 126.460 126.460 117.590 8.870 RESID 150 (R): HA 4.180 4.180 4.077 0.103 RESID 150 (R): CA 56.850 56.850 58.750 -1.900 RESID 150 (R): CB 30.451 30.451 29.649 0.802 RESID 150 (R): H 7.860 7.860 8.532 -0.672 RESID 152 (R): CA 55.764 55.764 59.564 -3.800 RESID 152 (R): CB 30.014 30.014 29.912 0.102 RESID 153 (T): N 115.832 115.832 114.008 1.824 RESID 153 (T): HA 4.350 4.350 4.095 0.255 RESID 153 (T): CA 61.200 61.200 66.145 -4.945 RESID 153 (T): CB 69.400 69.400 68.178 1.222 RESID 153 (T): H 8.170 8.170 8.165 0.005 RESID 154 (H): N 129.120 129.120 122.716 6.404 RESID 154 (H): HA 4.650 4.650 4.211 0.439 RESID 154 (H): CA 56.800 56.800 58.921 -2.121 RESID 154 (H): CB 30.400 30.400 29.266 1.134 RESID 154 (H): H 7.950 7.950 7.486 0.464 RESID 155 (V): N 120.620 120.620 117.707 2.913 RESID 155 (V): HA 4.012 4.012 3.370 0.642 RESID 155 (V): CA 62.300 62.300 65.732 -3.432 RESID 155 (V): CB 31.600 31.600 30.498 1.102 RESID 155 (V): H 7.910 7.910 7.259 0.651 RESID 156 (D): N 121.147 121.147 120.959 0.188 RESID 156 (D): HA 4.440 4.440 4.281 0.159 RESID 156 (D): CA 57.384 57.384 57.698 -0.314 RESID 156 (D): CB 40.140 40.140 40.940 -0.800 RESID 156 (D): H 8.100 8.100 8.453 -0.353 RESID 157 (S): N 116.366 116.366 116.372 -0.006 RESID 157 (S): HA 4.220 4.220 4.163 0.057 RESID 157 (S): CA 61.500 61.500 61.974 -0.474 RESID 157 (S): CB 62.500 62.500 63.132 -0.632 RESID 157 (S): H 8.700 8.700 7.914 0.786 RESID 158 (L): N 123.272 123.272 122.665 0.607 RESID 158 (L): HA 4.520 4.520 4.253 0.267 RESID 158 (L): CA 57.140 57.140 58.085 -0.945 RESID 158 (L): CB 40.900 40.900 41.868 -0.968 RESID 158 (L): H 7.790 7.790 7.819 -0.029 RESID 159 (R): N 119.553 119.553 116.362 3.191 RESID 159 (R): HA 4.530 4.530 4.119 0.411 RESID 159 (R): CA 56.800 56.800 59.039 -2.240 RESID 159 (R): CB 29.000 29.000 30.021 -1.021 RESID 159 (R): H 8.650 8.650 7.982 0.668 RESID 160 (T): N 115.304 115.304 115.289 0.015 RESID 160 (T): HA 3.880 3.880 4.056 -0.176 RESID 160 (T): CA 65.300 65.300 66.287 -0.987 RESID 160 (T): CB 68.900 68.900 68.367 0.533 RESID 160 (T): H 8.100 8.100 7.339 0.761 RESID 161 (Q): N 122.440 122.440 118.709 3.731 RESID 161 (Q): HA 4.220 4.220 4.398 -0.178 RESID 161 (Q): CA 56.900 56.900 58.042 -1.142 RESID 161 (Q): CB 26.160 26.160 28.898 -2.739 RESID 161 (Q): H 8.070 8.070 8.139 -0.069 RESID 162 (L): N 115.398 115.398 121.557 -6.159 RESID 162 (L): HA 4.220 4.220 4.419 -0.199 RESID 162 (L): CA 56.500 56.500 55.860 0.640 RESID 162 (L): CB 41.000 41.000 40.593 0.408 RESID 162 (L): H 7.980 7.980 7.846 0.134 RESID 163 (A): N 122.210 122.210 123.371 -1.161 RESID 163 (A): HA 4.260 4.260 4.101 0.159 RESID 163 (A): CA 56.560 56.560 57.006 -0.446 RESID 163 (A): CB 15.000 15.000 16.074 -1.074 RESID 163 (A): H 7.460 7.460 8.261 -0.801 RESID 164 (P): CA 62.800 62.800 65.551 -2.751 RESID 164 (P): CB 31.500 31.500 31.360 0.140 RESID 165 (H): N 120.080 120.080 116.890 3.190 RESID 165 (H): HA 4.390 4.390 4.269 0.121 RESID 165 (H): CA 56.000 56.000 60.037 -4.037 RESID 165 (H): CB 28.400 28.400 29.501 -1.101 RESID 165 (H): H 8.060 8.060 7.955 0.105 RESID 166 (S): N 116.366 116.366 114.691 1.675 RESID 166 (S): HA 4.300 4.300 4.138 0.162 RESID 166 (S): CA 61.200 61.200 61.557 -0.357 RESID 166 (S): CB 63.000 63.000 63.095 -0.095 RESID 166 (S): H 8.040 8.040 8.422 -0.382 RESID 167 (E): N 121.678 121.678 121.310 0.368 RESID 167 (E): HA 3.922 3.922 4.000 -0.078 RESID 167 (E): CA 62.800 62.800 59.676 3.124 RESID 167 (E): CB 31.100 31.100 29.566 1.534 RESID 167 (E): H 7.760 7.760 7.827 -0.067 RESID 168 (Q): N 121.147 121.147 118.583 2.564 RESID 168 (Q): HA 4.320 4.320 4.044 0.276 RESID 168 (Q): CA 55.300 55.300 58.450 -3.151 RESID 168 (Q): CB 28.200 28.200 28.323 -0.123 RESID 168 (Q): H 8.450 8.450 8.616 -0.166 RESID 170 (R): CA 58.370 58.370 59.104 -0.734 RESID 170 (R): CB 28.900 28.900 30.104 -1.204 RESID 171 (E): N 117.960 117.960 120.043 -2.083 RESID 171 (E): HA 4.140 4.140 4.214 -0.074 RESID 171 (E): CA 57.300 57.300 59.393 -2.093 RESID 171 (E): CB 29.200 29.200 29.700 -0.500 RESID 171 (E): H 7.730 7.730 8.005 -0.275 RESID 172 (S): N 116.366 116.366 116.549 -0.183 RESID 172 (S): HA 4.270 4.270 4.180 0.090 RESID 172 (S): CA 58.000 58.000 62.225 -4.225 RESID 172 (S): CB 63.000 63.000 63.150 -0.150 RESID 172 (S): H 8.320 8.320 8.555 -0.235 RESID 173 (L): N 124.866 124.866 122.114 2.752 RESID 173 (L): HA 4.352 4.352 4.082 0.270 RESID 173 (L): CA 54.540 54.540 57.370 -2.830 RESID 173 (L): CB 41.400 41.400 41.400 -0.000 RESID 173 (L): H 8.260 8.260 7.738 0.522 RESID 174 (A): N 126.460 126.460 121.348 5.112 RESID 174 (A): HA 4.270 4.270 3.769 0.501 RESID 174 (A): CA 55.400 55.400 54.856 0.544 RESID 174 (A): CB 17.200 17.200 17.960 -0.760 RESID 174 (A): H 8.210 8.210 7.482 0.728 RESID 175 (Q): N 117.430 117.430 118.138 -0.708 RESID 175 (Q): HA 4.060 4.060 3.993 0.067 RESID 175 (Q): CA 58.600 58.600 58.336 0.264 RESID 175 (Q): CB 27.400 27.400 28.669 -1.269 RESID 175 (Q): H 8.450 8.450 7.747 0.703 RESID 176 (R): N 119.550 119.550 121.030 -1.480 RESID 176 (R): HA 4.180 4.180 3.948 0.232 RESID 176 (R): CA 56.900 56.900 59.487 -2.587 RESID 176 (R): CB 29.300 29.300 30.113 -0.813 RESID 176 (R): H 8.070 8.070 8.064 0.006 RESID 177 (L): N 115.840 115.840 116.918 -1.078 RESID 177 (L): HA 4.180 4.180 3.851 0.329 RESID 177 (L): CA 56.900 56.900 57.945 -1.045 RESID 177 (L): CB 40.100 40.100 40.772 -0.672 RESID 177 (L): H 8.330 8.330 7.575 0.755 RESID 178 (A): N 121.220 121.220 120.850 0.370 RESID 178 (A): HA 3.880 3.880 3.958 -0.078 RESID 178 (A): CA 54.600 54.600 54.748 -0.148 RESID 178 (A): CB 16.900 16.900 17.888 -0.988 RESID 178 (A): H 8.570 8.570 7.594 0.976 RESID 179 (E): N 118.490 118.490 120.018 -1.528 RESID 179 (E): HA 4.180 4.180 4.000 0.180 RESID 179 (E): CA 56.600 56.600 59.374 -2.774 RESID 179 (E): CB 29.000 29.000 29.358 -0.358 RESID 179 (E): H 7.680 7.680 7.814 -0.134 RESID 180 (L): N 117.730 117.730 118.141 -0.411 RESID 180 (L): HA 4.265 4.265 3.884 0.381 RESID 180 (L): CA 55.020 55.020 57.054 -2.034 RESID 180 (L): CB 41.100 41.100 41.233 -0.133 RESID 180 (L): H 7.680 7.680 7.229 0.452 RESID 181 (K): N 117.400 117.400 118.035 -0.635 RESID 181 (K): HA 4.480 4.480 3.998 0.482 RESID 181 (K): CA 61.900 61.900 58.554 3.346 RESID 181 (K): CB 31.800 31.800 32.372 -0.572 RESID 181 (K): H 7.510 7.510 7.616 -0.106 RESID 182 (S): N 114.010 114.010 114.432 -0.422 RESID 182 (S): HA 4.350 4.350 4.320 0.030 RESID 182 (S): CA 58.000 58.000 59.588 -1.588 RESID 182 (S): CB 63.300 63.300 64.093 -0.793 RESID 182 (S): H 7.920 7.920 8.131 -0.211 RESID 183 (N): N 123.040 123.040 114.668 8.372 RESID 183 (N): HA 4.310 4.310 4.891 -0.581 RESID 183 (N): CA 55.115 55.115 51.950 3.165 RESID 183 (N): CB 37.838 37.838 39.054 -1.216 RESID 183 (N): H 8.250 8.250 7.822 0.428 RESID 184 (P): CA 63.180 63.180 63.089 0.091 RESID 184 (P): CB 31.400 31.400 31.057 0.343 RESID 185 (T): N 114.240 114.240 118.521 -4.281 RESID 185 (T): HA 4.270 4.270 4.336 -0.066 RESID 185 (T): CA 61.200 61.200 61.262 -0.062 RESID 185 (T): CB 69.100 69.100 69.907 -0.807 RESID 185 (T): H 8.150 8.150 7.810 0.340 RESID 186 (L): N 123.270 123.270 115.448 7.822 RESID 186 (L): HA 4.350 4.350 4.732 -0.382 RESID 186 (L): CA 55.000 55.000 54.395 0.605 RESID 186 (L): CB 41.000 41.000 43.640 -2.640 RESID 186 (L): H 8.430 8.430 7.930 0.500 RESID 187 (N): N 119.020 119.020 118.462 0.558 RESID 187 (N): HA 4.530 4.530 4.884 -0.354 RESID 187 (N): CA 53.400 53.400 52.296 1.104 RESID 187 (N): CB 37.900 37.900 40.893 -2.993 RESID 187 (N): H 8.370 8.370 8.064 0.306 RESID 188 (E): N 123.270 123.270 121.711 1.559 RESID 188 (E): HA 4.000 4.000 4.221 -0.221 RESID 188 (E): CA 61.700 61.700 58.784 2.916 RESID 188 (E): CB 32.100 32.100 30.461 1.639 RESID 188 (E): H 7.870 7.870 8.704 -0.834 RESID 189 (Y): N 122.210 122.210 118.057 4.153 RESID 189 (Y): HA 4.440 4.440 4.633 -0.193 RESID 189 (Y): CA 57.120 57.120 56.782 0.338 RESID 189 (Y): CB 40.000 40.000 39.253 0.747 RESID 189 (Y): H 8.590 8.590 8.357 0.233 RESID 190 (H): N 124.866 124.866 125.215 -0.349 RESID 190 (H): HA 4.780 4.780 4.618 0.162 RESID 190 (H): CA 56.000 56.000 55.077 0.923 RESID 190 (H): CB 29.400 29.400 27.804 1.596 RESID 190 (H): H 8.420 8.420 8.694 -0.274 RESID 191 (S): N 117.429 117.429 118.262 -0.833 RESID 191 (S): HA 4.140 4.140 4.021 0.119 RESID 191 (S): CA 58.140 58.140 61.365 -3.225 RESID 191 (S): CB 63.140 63.140 62.166 0.974 RESID 191 (S): H 8.270 8.270 8.920 -0.650 RESID 192 (S): N 124.335 124.335 116.996 7.339 RESID 192 (S): HA 4.730 4.730 4.053 0.677 RESID 192 (S): CA 59.020 59.020 59.025 -0.005 RESID 192 (S): CB 63.000 63.000 62.139 0.861 RESID 192 (S): H 8.010 8.010 8.415 -0.405 RESID 193 (A): N 125.930 125.930 118.140 7.790 RESID 193 (A): HA 4.310 4.310 4.256 0.054 RESID 193 (A): CA 52.300 52.300 53.630 -1.330 RESID 193 (A): CB 18.000 18.000 18.533 -0.533 RESID 193 (A): H 8.100 8.100 7.997 0.103 RESID 194 (K): N 126.460 126.460 117.376 9.084 RESID 194 (K): HA 4.220 4.220 4.480 -0.260 RESID 194 (K): CA 56.600 56.600 55.548 1.052 RESID 194 (K): CB 33.000 33.000 35.027 -2.027 RESID 194 (K): H 7.860 7.860 8.019 -0.159 RESID 195 (S): N 117.429 117.429 118.168 -0.739 RESID 195 (S): HA 4.430 4.430 4.242 0.188 RESID 195 (S): CA 58.499 58.499 59.384 -0.885 RESID 195 (S): CB 63.129 63.129 61.945 1.184 RESID 195 (S): H 8.240 8.240 9.081 -0.841 RESID 196 (H): N 122.440 122.440 119.977 2.463 RESID 196 (H): HA 4.222 4.222 4.298 -0.076 RESID 196 (H): CA 55.743 55.743 59.432 -3.689 RESID 196 (H): CB 28.566 28.566 29.966 -1.400 RESID 196 (H): H 8.044 8.044 8.714 -0.670 RESID 197 (L): N 117.429 117.429 119.422 -1.993 RESID 197 (L): HA 4.179 4.179 4.107 0.072 RESID 197 (L): CA 54.540 54.540 58.686 -4.146 RESID 197 (L): CB 40.040 40.040 41.761 -1.721 RESID 197 (L): H 8.044 8.044 8.390 -0.346 RESID 198 (K): N 117.430 117.430 118.918 -1.488 RESID 198 (K): HA 4.140 4.140 4.062 0.078 RESID 198 (K): CA 57.600 57.600 59.323 -1.723 RESID 198 (K): CB 32.000 32.000 31.817 0.183 RESID 198 (K): H 7.510 7.510 7.498 0.012 RESID 199 (S): N 114.315 114.315 115.670 -1.355 RESID 199 (S): HA 4.310 4.310 4.207 0.103 RESID 199 (S): CA 62.000 62.000 61.428 0.572 RESID 199 (S): CB 63.600 63.600 63.087 0.512 RESID 199 (S): H 7.930 7.930 8.448 -0.518 RESID 200 (L): N 124.335 124.335 122.911 1.424 RESID 200 (L): HA 4.260 4.260 4.258 0.002 RESID 200 (L): CA 55.200 55.200 57.483 -2.283 RESID 200 (L): CB 41.200 41.200 41.963 -0.763 RESID 200 (L): H 8.170 8.170 8.017 0.153 RESID 201 (G): N 109.990 109.990 106.097 3.893 RESID 201 (G): CA 44.700 44.700 46.747 -2.047 RESID 201 (G): H 8.290 8.290 8.003 0.287 RESID 202 (E): N 126.460 126.460 118.840 7.620 RESID 202 (E): HA 4.220 4.220 4.254 -0.034 RESID 202 (E): CA 56.600 56.600 57.705 -1.105 RESID 202 (E): CB 32.800 32.800 29.873 2.927 RESID 202 (E): H 7.750 7.750 7.880 -0.130 RESID 203 (K): CA 55.775 55.775 54.814 0.961 RESID 203 (K): CB 32.283 32.283 31.942 0.341 RESID 204 (A): N 125.390 125.390 121.361 4.029 RESID 204 (A): HA 4.310 4.310 4.567 -0.257 RESID 204 (A): CA 52.000 52.000 50.730 1.270 RESID 204 (A): CB 18.400 18.400 20.994 -2.595 RESID 204 (A): H 8.180 8.180 7.055 1.125 RESID 205 (R): N 121.150 121.150 119.433 1.717 RESID 205 (R): HA 4.270 4.270 4.317 -0.047 RESID 205 (R): CA 56.384 56.384 55.280 1.104 RESID 205 (R): CB 29.193 29.193 30.260 -1.067 RESID 205 (R): H 8.350 8.350 8.530 -0.180 RESID 206 (P): CA 62.600 62.600 63.850 -1.250 RESID 206 (P): CB 31.400 31.400 30.105 1.295 RESID 207 (A): N 125.400 125.400 124.662 0.738 RESID 207 (A): HA 4.308 4.308 4.324 -0.016 RESID 207 (A): CA 51.700 51.700 53.016 -1.316 RESID 207 (A): CB 18.200 18.200 19.844 -1.644 RESID 207 (A): H 8.400 8.400 8.447 -0.047 RESID 208 (L): N 121.680 121.680 121.938 -0.258 RESID 208 (L): HA 4.480 4.480 4.158 0.322 RESID 208 (L): CA 55.100 55.100 57.058 -1.958 RESID 208 (L): CB 41.200 41.200 42.386 -1.186 RESID 208 (L): H 8.180 8.180 7.780 0.400 RESID 209 (E): N 121.147 121.147 118.790 2.357 RESID 209 (E): HA 4.180 4.180 3.940 0.240 RESID 209 (E): CA 56.477 56.477 60.035 -3.558 RESID 209 (E): CB 29.250 29.250 29.230 0.020 RESID 209 (E): H 8.380 8.380 8.480 -0.100 RESID 210 (D): N 121.147 121.147 119.665 1.482 RESID 210 (D): HA 4.260 4.260 4.680 -0.420 RESID 210 (D): CA 55.000 55.000 56.905 -1.905 RESID 210 (D): CB 37.200 37.200 40.949 -3.749 RESID 210 (D): H 8.280 8.280 7.711 0.569 RESID 211 (L): N 122.210 122.210 118.818 3.392 RESID 211 (L): HA 4.220 4.220 4.058 0.162 RESID 211 (L): CA 57.400 57.400 56.292 1.108 RESID 211 (L): CB 39.430 39.430 41.561 -2.131 RESID 211 (L): H 8.640 8.640 7.673 0.967 RESID 212 (R): N 119.550 119.550 118.487 1.063 RESID 212 (R): HA 4.220 4.220 4.011 0.209 RESID 212 (R): CA 57.400 57.400 58.758 -1.359 RESID 212 (R): CB 29.600 29.600 30.491 -0.891 RESID 212 (R): H 7.910 7.910 7.729 0.181 RESID 213 (H): CA 56.200 56.200 56.662 -0.462 RESID 213 (H): CB 31.900 31.900 30.069 1.831 RESID 214 (S): N 116.366 116.366 116.831 -0.465 RESID 214 (S): HA 4.265 4.265 4.297 -0.032 RESID 214 (S): CA 61.100 61.100 57.913 3.187 RESID 214 (S): CB 63.100 63.100 61.669 1.431 RESID 214 (S): H 8.140 8.140 7.103 1.037 RESID 215 (L): N 130.565 130.565 125.115 5.450 RESID 215 (L): HA 4.730 4.730 4.607 0.123 RESID 215 (L): CA 54.900 54.900 53.929 0.971 RESID 215 (L): CB 42.000 42.000 44.542 -2.542 RESID 215 (L): H 7.890 7.890 8.033 -0.143 N HA C CA CB H RESID 3 (P): ----- ----- ----- -0.316 -0.561 ----- RESID 4 (Q): 3.457 0.257 ----- -1.427 0.266 -0.034 RESID 5 (S): 5.428 1.149 ----- 0.632 -0.580 0.026 RESID 6 (Q): 1.094 ----- ----- -3.439 -0.153 0.370 RESID 7 (W): 2.098 -0.040 ----- 0.619 -0.317 -0.384 RESID 8 (D): 1.685 0.025 ----- -0.682 -1.491 1.476 RESID 9 (K): -0.023 -0.040 ----- -0.609 -0.312 0.587 RESID 10 (V): 2.986 -0.323 ----- -1.250 0.081 -1.010 RESID 11 (K): 3.403 -0.016 ----- 0.180 -0.865 0.819 RESID 12 (D): -1.432 -0.231 ----- 0.190 -1.042 0.010 RESID 13 (F): -2.139 0.541 ----- -1.800 0.910 -0.091 RESID 14 (A): -0.581 0.379 ----- -0.178 -0.629 1.497 RESID 15 (N): 3.784 0.150 ----- 0.891 0.059 1.412 RESID 16 (V): -4.670 -0.018 ----- -3.159 0.103 0.332 RESID 17 (Y): -5.334 0.366 ----- -1.605 1.899 -0.362 RESID 18 (V): -6.732 0.819 ----- -3.207 -0.282 0.787 RESID 19 (D): 3.511 0.158 ----- -0.939 -2.271 0.747 RESID 20 (A): -4.100 -0.063 ----- -1.216 -0.282 -0.954 RESID 21 (V): -0.079 -0.187 ----- 0.275 -1.289 -0.323 RESID 22 (K): 2.864 0.210 ----- 0.219 -0.508 -0.192 RESID 23 (D): 1.735 0.036 ----- -0.572 -1.889 1.007 RESID 24 (S): 3.275 0.611 ----- 0.833 0.024 0.025 RESID 25 (G): -2.126 ----- ----- -2.271 ----- -0.197 RESID 26 (R): 2.777 0.131 ----- -4.378 -1.651 0.491 RESID 27 (D): 2.450 -0.324 ----- 1.210 -1.211 0.193 RESID 28 (Y): -0.868 -0.301 ----- -2.111 -0.335 -0.249 RESID 29 (V): 4.868 0.603 ----- 1.737 -0.435 0.413 RESID 30 (S): 1.458 -0.052 ----- -0.608 -0.891 1.404 RESID 31 (Q): -0.261 0.077 ----- -0.409 -0.987 0.234 RESID 32 (F): -2.358 0.021 ----- -0.773 -1.855 -0.487 RESID 33 (E): 3.759 1.150 ----- 0.104 0.239 0.536 RESID 34 (S): -2.852 0.058 ----- -2.225 0.517 0.613 RESID 35 (S): 1.554 0.241 ----- -3.692 1.624 -0.567 RESID 36 (S): -2.628 0.234 ----- -3.296 0.523 0.575 RESID 37 (L): 0.110 0.132 ----- -0.655 -0.627 0.857 RESID 38 (G): 3.591 ----- ----- -0.358 ----- -0.827 RESID 39 (Q): -1.585 0.003 ----- -1.385 0.337 0.526 RESID 40 (Q): -0.603 -0.048 ----- -1.065 0.367 -0.079 RESID 41 (L): -5.084 0.221 ----- -2.770 -0.360 0.139 RESID 42 (N): -1.647 0.078 ----- -2.775 -1.680 0.110 RESID 43 (L): -2.554 0.205 ----- -2.252 0.073 1.592 RESID 44 (N): 2.519 -0.136 ----- -3.681 -2.176 0.806 RESID 45 (L): 1.550 -0.517 ----- -1.871 -0.382 1.233 RESID 46 (L): -2.324 0.155 ----- -2.842 -2.680 1.175 RESID 47 (E): 3.959 0.103 ----- -0.877 -0.423 -0.948 RESID 48 (N): -1.560 -0.166 ----- -1.897 0.829 -0.015 RESID 49 (W): -1.694 -0.152 ----- -3.711 -1.722 0.227 RESID 50 (D): 9.309 -0.036 ----- -1.175 -4.351 0.623 RESID 51 (T): 1.453 -0.214 ----- -0.082 -1.288 -0.355 RESID 52 (L): -1.388 0.167 ----- -1.973 -0.970 -0.520 RESID 53 (G): -1.985 ----- ----- -0.902 ----- -0.312 RESID 54 (S): -4.727 0.279 ----- -3.243 -0.141 -0.473 RESID 55 (T): 2.807 0.074 ----- -3.185 1.325 -0.198 RESID 56 (V): 9.054 -0.730 ----- 4.906 -2.591 0.438 RESID 57 (S): 2.082 -0.156 ----- 0.366 -0.434 -0.333 RESID 58 (Q): 13.025 -0.047 ----- 0.027 0.157 0.121 RESID 59 (L): 2.941 0.337 ----- -3.740 0.143 -0.104 RESID 60 (Q): 1.578 0.085 ----- -2.957 0.217 -0.382 RESID 61 (E): 2.484 0.238 ----- -2.557 -0.763 -0.083 RESID 62 (R): 0.581 -0.063 ----- -0.487 -1.126 -0.570 RESID 63 (L): -1.935 -0.006 ----- -1.105 -0.280 0.543 RESID 64 (G): -3.526 ----- ----- -3.957 ----- -1.281 RESID 65 (P): ----- ----- ----- -2.110 -0.162 ----- RESID 66 (L): 4.195 0.307 ----- -5.893 2.079 0.485 RESID 67 (T): -0.771 0.344 ----- -6.999 2.491 -0.393 RESID 68 (R): -0.090 0.229 ----- -0.314 -1.016 1.383 RESID 69 (D): -3.803 -0.107 ----- -2.285 -1.173 0.192 RESID 70 (F): 0.762 0.214 ----- 1.403 0.532 0.310 RESID 71 (W): -1.893 0.803 ----- -3.238 -0.629 -0.119 RESID 72 (D): 3.369 0.908 ----- -1.420 -0.302 0.720 RESID 73 (N): -1.677 -0.134 ----- -1.866 1.241 -0.044 RESID 74 (L): 3.640 -0.098 ----- -2.880 -0.784 -0.104 RESID 75 (E): 1.162 0.195 ----- -0.946 -0.343 0.360 RESID 76 (K): -0.684 0.007 ----- -0.492 -0.016 0.257 RESID 77 (E): -3.207 0.322 ----- -5.362 -1.064 0.505 RESID 78 (T): 7.913 0.508 ----- 1.544 0.892 -0.796 RESID 79 (D): -1.599 0.151 ----- 0.349 -1.454 1.145 RESID 80 (W): 1.212 -0.054 ----- -0.943 -3.200 -0.216 RESID 81 (V): 1.717 0.411 ----- -5.040 -1.822 -0.645 RESID 82 (R): -0.744 0.484 ----- -0.938 -0.387 -1.186 RESID 83 (Q): -0.530 0.251 ----- -2.842 0.310 0.182 RESID 84 (E): 0.098 0.139 ----- -1.131 -0.432 -0.359 RESID 85 (M): -2.703 0.286 ----- -4.156 0.879 0.723 RESID 86 (N): 2.721 0.105 ----- -0.511 -0.857 0.846 RESID 87 (K): -0.059 0.225 ----- -0.766 -1.313 -0.366 RESID 88 (D): 1.839 0.090 ----- -0.512 -1.220 -0.629 RESID 89 (L): 2.584 0.561 ----- -1.543 -1.203 1.481 RESID 90 (E): 1.951 -0.071 ----- 0.551 -1.166 0.499 RESID 91 (E): -1.001 0.004 ----- -0.693 -1.391 -0.679 RESID 92 (V): 6.603 -0.090 ----- -0.403 -2.862 0.166 RESID 93 (K): 2.504 -0.319 ----- 1.154 -0.606 1.313 RESID 94 (Q): -0.377 -0.240 ----- -0.216 -0.695 -0.445 RESID 95 (K): -0.230 -0.110 ----- -0.424 -1.415 -0.092 RESID 96 (V): -5.203 0.619 ----- -4.000 0.017 0.360 RESID 97 (Q): 3.273 -0.225 ----- 1.332 -2.084 -0.808 RESID 98 (P): ----- ----- ----- 2.208 -1.862 ----- RESID 99 (Y): 0.007 0.338 ----- -0.625 -0.677 -0.695 RESID 100 (L): -0.021 -0.770 ----- 2.488 -2.024 -0.389 RESID 101 (D): -0.201 -0.822 ----- 3.506 -0.815 0.274 RESID 102 (E): 0.334 0.290 ----- 0.450 2.157 -0.197 RESID 103 (F): 4.153 0.278 ----- -3.381 0.648 0.942 RESID 104 (Q): 5.215 0.150 ----- -3.701 0.886 -0.389 RESID 105 (K): -0.708 0.058 ----- -0.891 0.034 0.224 RESID 106 (K): -2.866 0.013 ----- -1.654 0.204 -0.377 RESID 107 (W): 0.425 0.061 ----- -5.642 -0.854 0.565 RESID 108 (K): 0.779 0.600 ----- 0.084 -1.752 -0.355 RESID 109 (E): 0.266 -0.079 ----- -1.062 -0.303 0.238 RESID 110 (D): 1.771 -0.157 ----- 0.255 -0.603 -0.155 RESID 111 (V): 6.676 ----- ----- 0.191 -0.095 1.970 RESID 112 (E): -0.745 0.176 ----- -0.874 -1.415 0.115 RESID 113 (L): 1.979 0.640 ----- -4.017 0.362 0.427 RESID 114 (Y): 0.676 0.567 ----- -4.851 -0.696 0.406 RESID 115 (R): 0.597 1.050 ----- -4.071 0.866 -0.201 RESID 116 (Q): -0.346 0.463 ----- -1.114 -0.058 0.592 RESID 117 (K): -1.028 0.302 ----- -1.651 0.626 0.350 RESID 118 (A): 2.891 0.511 ----- -1.144 -0.158 0.399 RESID 119 (S): 1.343 -0.599 ----- 1.714 -0.766 0.518 RESID 120 (P): ----- ----- ----- 0.007 -0.956 ----- RESID 121 (Q): -5.750 0.301 ----- -2.983 0.561 -0.227 RESID 122 (G): 2.531 ----- ----- -1.824 ----- -0.490 RESID 123 (A): -0.813 -0.201 ----- -2.400 -0.083 0.451 RESID 124 (E): 1.822 0.080 ----- -1.391 -0.479 0.771 RESID 125 (L): -0.997 0.155 ----- -2.479 -0.374 -0.332 RESID 126 (Q): 3.781 0.167 ----- -2.386 -0.340 -0.015 RESID 127 (E): 0.635 0.436 ----- -1.527 -1.708 0.395 RESID 128 (S): 2.478 -0.120 ----- -3.599 0.778 0.025 RESID 129 (A): 7.959 ----- ----- -0.547 -0.365 0.106 RESID 130 (R): 3.044 -0.436 ----- 0.149 0.654 0.411 RESID 131 (Q): -0.975 -0.041 ----- 1.081 -1.014 0.321 RESID 132 (K): 5.049 0.118 ----- -0.984 -0.800 -0.758 RESID 133 (L): 1.537 -0.129 ----- -0.747 -1.039 0.532 RESID 134 (Q): -0.302 -0.149 ----- 0.767 2.257 -0.483 RESID 135 (E): 0.205 -0.124 ----- -0.588 -1.249 -0.348 RESID 136 (L): 1.619 -0.097 ----- -0.035 1.688 -0.527 RESID 137 (Q): 1.991 0.241 ----- -1.776 -1.118 -0.591 RESID 138 (G): 5.106 ----- ----- -0.242 ----- 0.274 RESID 139 (R): -3.932 -0.192 ----- 0.512 -2.538 -0.176 RESID 140 (L): 3.862 0.208 ----- 1.655 0.221 -0.382 RESID 141 (S): 3.447 0.148 ----- -2.637 -0.270 0.268 RESID 142 (P): ----- ----- ----- -0.048 -0.185 ----- RESID 143 (V): -0.090 -0.198 ----- -0.005 1.193 -0.238 RESID 144 (A): 3.507 0.319 ----- -0.779 0.011 0.439 RESID 145 (E): 2.106 -0.076 ----- -0.184 -0.845 0.195 RESID 146 (E): -1.136 -0.080 ----- -0.617 -1.209 0.301 RESID 147 (F): -3.379 0.367 ----- -2.265 1.191 -0.144 RESID 148 (R): 1.338 0.355 ----- -2.009 0.309 0.715 RESID 149 (D): -1.104 -0.046 ----- -2.666 0.202 0.304 RESID 150 (R): 8.870 0.103 ----- -1.900 0.802 -0.672 RESID 152 (R): ----- ----- ----- -3.800 0.102 ----- RESID 153 (T): 1.824 0.255 ----- -4.945 1.222 0.005 RESID 154 (H): 6.404 0.439 ----- -2.121 1.134 0.464 RESID 155 (V): 2.913 0.642 ----- -3.432 1.102 0.651 RESID 156 (D): 0.188 0.159 ----- -0.314 -0.800 -0.353 RESID 157 (S): -0.006 0.057 ----- -0.474 -0.632 0.786 RESID 158 (L): 0.607 0.267 ----- -0.945 -0.968 -0.029 RESID 159 (R): 3.191 0.411 ----- -2.240 -1.021 0.668 RESID 160 (T): 0.015 -0.176 ----- -0.987 0.533 0.761 RESID 161 (Q): 3.731 -0.178 ----- -1.142 -2.739 -0.069 RESID 162 (L): -6.159 -0.199 ----- 0.640 0.408 0.134 RESID 163 (A): -1.161 0.159 ----- -0.446 -1.074 -0.801 RESID 164 (P): ----- ----- ----- -2.751 0.140 ----- RESID 165 (H): 3.190 0.121 ----- -4.037 -1.101 0.105 RESID 166 (S): 1.675 0.162 ----- -0.357 -0.095 -0.382 RESID 167 (E): 0.368 -0.078 ----- 3.124 1.534 -0.067 RESID 168 (Q): 2.564 0.276 ----- -3.151 -0.123 -0.166 RESID 170 (R): ----- ----- ----- -0.734 -1.204 ----- RESID 171 (E): -2.083 -0.074 ----- -2.093 -0.500 -0.275 RESID 172 (S): -0.183 0.090 ----- -4.225 -0.150 -0.235 RESID 173 (L): 2.752 0.270 ----- -2.830 -0.000 0.522 RESID 174 (A): 5.112 0.501 ----- 0.544 -0.760 0.728 RESID 175 (Q): -0.708 0.067 ----- 0.264 -1.269 0.703 RESID 176 (R): -1.480 0.232 ----- -2.587 -0.813 0.006 RESID 177 (L): -1.078 0.329 ----- -1.045 -0.672 0.755 RESID 178 (A): 0.370 -0.078 ----- -0.148 -0.988 0.976 RESID 179 (E): -1.528 0.180 ----- -2.774 -0.358 -0.134 RESID 180 (L): -0.411 0.381 ----- -2.034 -0.133 0.452 RESID 181 (K): -0.635 0.482 ----- 3.346 -0.572 -0.106 RESID 182 (S): -0.422 0.030 ----- -1.588 -0.793 -0.211 RESID 183 (N): 8.372 -0.581 ----- 3.165 -1.216 0.428 RESID 184 (P): ----- ----- ----- 0.091 0.343 ----- RESID 185 (T): -4.281 -0.066 ----- -0.062 -0.807 0.340 RESID 186 (L): 7.822 -0.382 ----- 0.605 -2.640 0.500 RESID 187 (N): 0.558 -0.354 ----- 1.104 -2.993 0.306 RESID 188 (E): 1.559 -0.221 ----- 2.916 1.639 -0.834 RESID 189 (Y): 4.153 -0.193 ----- 0.338 0.747 0.233 RESID 190 (H): -0.349 0.162 ----- 0.923 1.596 -0.274 RESID 191 (S): -0.833 0.119 ----- -3.225 0.974 -0.650 RESID 192 (S): 7.339 0.677 ----- -0.005 0.861 -0.405 RESID 193 (A): 7.790 0.054 ----- -1.330 -0.533 0.103 RESID 194 (K): 9.084 -0.260 ----- 1.052 -2.027 -0.159 RESID 195 (S): -0.739 0.188 ----- -0.885 1.184 -0.841 RESID 196 (H): 2.463 -0.076 ----- -3.689 -1.400 -0.670 RESID 197 (L): -1.993 0.072 ----- -4.146 -1.721 -0.346 RESID 198 (K): -1.488 0.078 ----- -1.723 0.183 0.012 RESID 199 (S): -1.355 0.103 ----- 0.572 0.512 -0.518 RESID 200 (L): 1.424 0.002 ----- -2.283 -0.763 0.153 RESID 201 (G): 3.893 ----- ----- -2.047 ----- 0.287 RESID 202 (E): 7.620 -0.034 ----- -1.105 2.927 -0.130 RESID 203 (K): ----- ----- ----- 0.961 0.341 ----- RESID 204 (A): 4.029 -0.257 ----- 1.270 -2.595 1.125 RESID 205 (R): 1.717 -0.047 ----- 1.104 -1.067 -0.180 RESID 206 (P): ----- ----- ----- -1.250 1.295 ----- RESID 207 (A): 0.738 -0.016 ----- -1.316 -1.644 -0.047 RESID 208 (L): -0.258 0.322 ----- -1.958 -1.186 0.400 RESID 209 (E): 2.357 0.240 ----- -3.558 0.020 -0.100 RESID 210 (D): 1.482 -0.420 ----- -1.905 -3.749 0.569 RESID 211 (L): 3.392 0.162 ----- 1.108 -2.131 0.967 RESID 212 (R): 1.063 0.209 ----- -1.359 -0.891 0.181 RESID 213 (H): ----- ----- ----- -0.462 1.831 ----- RESID 214 (S): -0.465 -0.032 ----- 3.187 1.431 1.037 RESID 215 (L): 5.450 0.123 ----- 0.971 -2.542 -0.143 DATA CS_STAT_INFO N RMS: 3.366 ppm Count: 200 Average Difference: -1.081 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 204 Average Difference: -0.100 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.214 ppm Count: 212 Average Difference: 1.157 +/- 1.892 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 205 Average Difference: 0.424 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 200 Average Difference: -0.124 +/- 0.585 ppm