For BMRB entry 25135: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.323 -0.323 RESID 2 (E): HA 3.980 3.980 4.010 -0.030 RESID 2 (E): C 178.400 178.400 177.612 0.788 RESID 2 (E): CA 59.400 59.400 59.427 -0.027 RESID 2 (E): CB 29.200 29.200 29.226 -0.026 RESID 2 (E): H 8.140 8.140 8.879 -0.739 RESID 3 (N): N 117.300 117.300 115.461 1.839 RESID 3 (N): HA 4.640 4.640 4.721 -0.081 RESID 3 (N): C 177.900 177.900 176.751 1.149 RESID 3 (N): CA 55.800 55.800 54.595 1.205 RESID 3 (N): CB 39.000 39.000 38.159 0.841 RESID 3 (N): H 7.960 7.960 8.688 -0.728 RESID 4 (L): N 119.700 119.700 122.529 -2.829 RESID 4 (L): HA 4.030 4.030 3.990 0.040 RESID 4 (L): C 177.900 177.900 178.384 -0.484 RESID 4 (L): CA 58.400 58.400 58.627 -0.227 RESID 4 (L): CB 42.000 42.000 41.807 0.193 RESID 4 (L): H 8.450 8.450 8.101 0.349 RESID 5 (K): N 118.200 118.200 116.847 1.353 RESID 5 (K): HA 3.940 3.940 4.046 -0.106 RESID 5 (K): C 179.200 179.200 179.582 -0.382 RESID 5 (K): CA 60.000 60.000 58.600 1.400 RESID 5 (K): CB 31.900 31.900 31.534 0.366 RESID 5 (K): H 7.940 7.940 7.878 0.062 RESID 6 (H): N 118.400 118.400 119.656 -1.256 RESID 6 (H): HA 4.420 4.420 4.508 -0.088 RESID 6 (H): C 178.200 178.200 177.665 0.535 RESID 6 (H): CA 59.100 59.100 58.638 0.462 RESID 6 (H): CB 30.900 30.900 30.252 0.648 RESID 6 (H): H 7.710 7.710 7.784 -0.074 RESID 7 (I): N 120.300 120.300 121.377 -1.077 RESID 7 (I): HA 3.440 3.440 3.486 -0.046 RESID 7 (I): C 176.500 176.500 177.486 -0.986 RESID 7 (I): CA 66.000 66.000 65.529 0.471 RESID 7 (I): CB 38.700 38.700 37.971 0.730 RESID 7 (I): H 7.950 7.950 8.291 -0.341 RESID 8 (I): N 120.200 120.200 119.620 0.580 RESID 8 (I): HA 3.580 3.580 3.442 0.138 RESID 8 (I): C 178.000 178.000 177.829 0.171 RESID 8 (I): CA 65.800 65.800 66.016 -0.216 RESID 8 (I): CB 38.600 38.600 37.600 1.000 RESID 8 (I): H 8.450 8.450 8.888 -0.438 RESID 9 (T): N 115.400 115.400 114.572 0.828 RESID 9 (T): HA 3.880 3.880 3.947 -0.067 RESID 9 (T): C 176.300 176.300 176.604 -0.304 RESID 9 (T): CA 66.900 66.900 66.278 0.622 RESID 9 (T): CB 68.800 68.800 68.892 -0.092 RESID 9 (T): H 8.120 8.120 7.457 0.663 RESID 10 (L): N 122.100 122.100 121.767 0.333 RESID 10 (L): HA 4.050 4.050 4.070 -0.020 RESID 10 (L): C 178.800 178.800 178.250 0.550 RESID 10 (L): CA 57.900 57.900 56.824 1.076 RESID 10 (L): CB 42.300 42.300 41.193 1.107 RESID 10 (L): H 7.950 7.950 7.512 0.438 RESID 11 (G): N 105.800 105.800 105.129 0.671 RESID 11 (G): C 174.700 174.700 176.055 -1.355 RESID 11 (G): CA 47.500 47.500 47.081 0.419 RESID 11 (G): H 8.660 8.660 8.522 0.138 RESID 12 (Q): N 119.600 119.600 119.478 0.122 RESID 12 (Q): HA 3.990 3.990 4.380 -0.390 RESID 12 (Q): C 179.600 179.600 178.631 0.969 RESID 12 (Q): CA 59.300 59.300 57.461 1.839 RESID 12 (Q): CB 27.900 27.900 28.447 -0.547 RESID 12 (Q): H 8.050 8.050 7.533 0.517 RESID 13 (V): N 122.600 122.600 121.874 0.726 RESID 13 (V): HA 3.670 3.670 3.674 -0.004 RESID 13 (V): C 178.500 178.500 177.918 0.582 RESID 13 (V): CA 66.700 66.700 66.375 0.325 RESID 13 (V): CB 31.900 31.900 31.187 0.713 RESID 13 (V): H 8.300 8.300 7.920 0.380 RESID 14 (I): N 121.000 121.000 119.294 1.706 RESID 14 (I): HA 3.470 3.470 3.764 -0.294 RESID 14 (I): C 177.700 177.700 178.417 -0.717 RESID 14 (I): CA 65.800 65.800 65.112 0.688 RESID 14 (I): CB 38.400 38.400 37.665 0.735 RESID 14 (I): H 8.480 8.480 8.550 -0.070 RESID 15 (H): N 118.900 118.900 118.358 0.542 RESID 15 (H): HA 3.900 3.900 4.421 -0.521 RESID 15 (H): C 176.200 176.200 177.096 -0.896 RESID 15 (H): CA 61.300 61.300 59.085 2.215 RESID 15 (H): CB 30.000 30.000 30.161 -0.161 RESID 15 (H): H 8.250 8.250 7.562 0.688 RESID 16 (K): N 118.500 118.500 120.048 -1.548 RESID 16 (K): HA 3.670 3.670 3.692 -0.022 RESID 16 (K): C 179.200 179.200 178.881 0.319 RESID 16 (K): CA 59.500 59.500 59.153 0.347 RESID 16 (K): CB 32.500 32.500 32.158 0.342 RESID 16 (K): H 7.820 7.820 8.171 -0.351 RESID 17 (R): N 117.600 117.600 118.698 -1.098 RESID 17 (R): HA 3.960 3.960 4.015 -0.055 RESID 17 (R): C 180.600 180.600 177.527 3.073 RESID 17 (R): CA 59.200 59.200 59.019 0.181 RESID 17 (R): CB 30.500 30.500 30.147 0.353 RESID 17 (R): H 8.330 8.330 8.819 -0.489 RESID 18 (C): N 118.100 118.100 114.823 3.277 RESID 18 (C): HA 3.890 3.890 4.259 -0.369 RESID 18 (C): C 177.300 177.300 177.783 -0.483 RESID 18 (C): CA 65.900 65.900 60.553 5.347 RESID 18 (C): CB 27.600 27.600 28.301 -0.701 RESID 18 (C): H 8.550 8.550 7.546 1.004 RESID 19 (E): N 117.900 117.900 120.566 -2.666 RESID 19 (E): HA 3.810 3.810 4.091 -0.281 RESID 19 (E): C 177.100 177.100 177.597 -0.497 RESID 19 (E): CA 58.300 58.300 59.025 -0.725 RESID 19 (E): CB 30.000 30.000 29.551 0.449 RESID 19 (E): H 7.540 7.540 7.848 -0.308 RESID 20 (E): N 115.400 115.400 113.516 1.884 RESID 20 (E): HA 4.220 4.220 4.382 -0.162 RESID 20 (E): C 177.100 177.100 176.797 0.303 RESID 20 (E): CA 55.900 55.900 55.175 0.725 RESID 20 (E): CB 30.600 30.600 29.428 1.172 RESID 20 (E): H 7.190 7.190 7.547 -0.357 RESID 21 (M): N 120.500 120.500 120.696 -0.196 RESID 21 (M): HA 4.260 4.260 4.289 -0.029 RESID 21 (M): C 177.800 177.800 176.397 1.403 RESID 21 (M): CA 56.400 56.400 55.928 0.472 RESID 21 (M): CB 33.300 33.300 32.665 0.635 RESID 21 (M): H 6.940 6.940 7.344 -0.404 RESID 22 (K): N 120.500 120.500 123.075 -2.575 RESID 22 (K): HA 3.950 3.950 4.282 -0.332 RESID 22 (K): C 175.400 175.400 175.796 -0.396 RESID 22 (K): CA 57.000 57.000 56.194 0.806 RESID 22 (K): CB 33.600 33.600 32.855 0.745 RESID 22 (K): H 8.760 8.760 8.776 -0.016 RESID 23 (Y): N 115.500 115.500 118.069 -2.569 RESID 23 (Y): HA 4.910 4.910 4.595 0.315 RESID 23 (Y): C 173.700 173.700 174.775 -1.075 RESID 23 (Y): CA 55.000 55.000 57.338 -2.338 RESID 23 (Y): CB 41.900 41.900 41.674 0.226 RESID 23 (Y): H 7.260 7.260 7.389 -0.130 RESID 24 (C): N 113.600 113.600 117.174 -3.574 RESID 24 (C): HA 3.700 3.700 4.143 -0.443 RESID 24 (C): C 174.700 174.700 175.876 -1.176 RESID 24 (C): CA 60.400 60.400 59.493 0.907 RESID 24 (C): CB 26.100 26.100 26.633 -0.533 RESID 24 (C): H 8.720 8.720 9.103 -0.383 RESID 25 (K): N 115.800 115.800 119.554 -3.754 RESID 25 (K): HA 3.580 3.580 3.932 -0.352 RESID 25 (K): C 179.800 179.800 178.646 1.154 RESID 25 (K): CA 60.700 60.700 59.716 0.984 RESID 25 (K): CB 33.300 33.300 32.209 1.091 RESID 25 (K): H 8.050 8.050 8.452 -0.402 RESID 26 (K): N 121.000 121.000 119.558 1.442 RESID 26 (K): HA 3.990 3.990 3.857 0.133 RESID 26 (K): C 181.300 181.300 179.243 2.057 RESID 26 (K): CA 59.000 59.000 59.922 -0.922 RESID 26 (K): CB 30.400 30.400 31.963 -1.563 RESID 26 (K): H 10.600 10.600 8.473 2.127 RESID 27 (Q): N 120.500 120.500 117.294 3.206 RESID 27 (Q): HA 3.970 3.970 4.273 -0.303 RESID 27 (Q): C 180.200 180.200 178.644 1.556 RESID 27 (Q): CA 59.300 59.300 59.319 -0.019 RESID 27 (Q): CB 32.100 32.100 28.445 3.655 RESID 27 (Q): H 9.890 9.890 7.933 1.957 RESID 28 (C): N 118.800 118.800 119.381 -0.581 RESID 28 (C): HA 4.210 4.210 3.758 0.452 RESID 28 (C): C 176.200 176.200 176.858 -0.658 RESID 28 (C): CA 64.300 64.300 64.296 0.004 RESID 28 (C): CB 26.800 26.800 26.658 0.142 RESID 28 (C): H 8.550 8.550 8.509 0.041 RESID 29 (R): N 119.300 119.300 118.451 0.849 RESID 29 (R): HA 3.870 3.870 3.965 -0.095 RESID 29 (R): C 178.900 178.900 178.915 -0.015 RESID 29 (R): CA 59.300 59.300 60.084 -0.784 RESID 29 (R): CB 29.200 29.200 29.748 -0.548 RESID 29 (R): H 8.700 8.700 8.642 0.058 RESID 30 (R): N 119.700 119.700 119.146 0.554 RESID 30 (R): HA 3.890 3.890 4.125 -0.235 RESID 30 (R): C 178.000 178.000 178.609 -0.609 RESID 30 (R): CA 58.200 58.200 59.144 -0.944 RESID 30 (R): CB 29.100 29.100 29.375 -0.275 RESID 30 (R): H 7.810 7.810 7.451 0.359 RESID 31 (L): N 120.600 120.600 120.929 -0.329 RESID 31 (L): HA 4.040 4.040 3.648 0.392 RESID 31 (L): C 178.400 178.400 178.312 0.088 RESID 31 (L): CA 58.300 58.300 57.874 0.426 RESID 31 (L): CB 40.200 40.200 40.354 -0.154 RESID 31 (L): H 7.310 7.310 8.225 -0.915 RESID 32 (G): N 105.200 105.200 105.542 -0.342 RESID 32 (G): C 175.600 175.600 175.841 -0.241 RESID 32 (G): CA 48.400 48.400 47.242 1.159 RESID 32 (G): H 7.960 7.960 7.968 -0.008 RESID 33 (H): N 120.500 120.500 122.454 -1.954 RESID 33 (H): HA 4.230 4.230 4.185 0.045 RESID 33 (H): C 179.400 179.400 178.025 1.375 RESID 33 (H): CA 59.600 59.600 59.959 -0.359 RESID 33 (H): CB 30.600 30.600 30.161 0.439 RESID 33 (H): H 8.340 8.340 8.500 -0.160 RESID 34 (R): N 121.900 121.900 118.766 3.134 RESID 34 (R): HA 3.870 3.870 4.022 -0.152 RESID 34 (R): C 179.600 179.600 178.476 1.124 RESID 34 (R): CA 59.500 59.500 59.218 0.282 RESID 34 (R): CB 30.100 30.100 29.940 0.160 RESID 34 (R): H 8.680 8.680 8.603 0.077 RESID 35 (V): N 118.500 118.500 120.882 -2.382 RESID 35 (V): HA 3.410 3.410 3.444 -0.034 RESID 35 (V): C 177.600 177.600 177.776 -0.176 RESID 35 (V): CA 67.800 67.800 66.202 1.598 RESID 35 (V): CB 31.300 31.300 31.164 0.136 RESID 35 (V): H 8.500 8.500 8.038 0.462 RESID 36 (L): N 118.300 118.300 119.305 -1.005 RESID 36 (L): HA 3.900 3.900 3.770 0.130 RESID 36 (L): C 179.600 179.600 179.160 0.440 RESID 36 (L): CA 58.000 58.000 57.799 0.201 RESID 36 (L): CB 41.400 41.400 40.944 0.456 RESID 36 (L): H 7.890 7.890 8.763 -0.873 RESID 37 (G): N 104.900 104.900 104.994 -0.094 RESID 37 (G): C 175.700 175.700 175.281 0.419 RESID 37 (G): CA 46.700 46.700 46.562 0.138 RESID 37 (G): H 7.760 7.760 7.528 0.232 RESID 38 (L): N 120.500 120.500 120.316 0.184 RESID 38 (L): HA 3.590 3.590 3.806 -0.216 RESID 38 (L): C 176.900 176.900 178.232 -1.332 RESID 38 (L): CA 56.500 56.500 56.061 0.439 RESID 38 (L): CB 41.600 41.600 42.402 -0.802 RESID 38 (L): H 7.720 7.720 7.418 0.302 RESID 39 (I): N 108.700 108.700 116.173 -7.473 RESID 39 (I): HA 4.190 4.190 3.951 0.239 RESID 39 (I): C 178.100 178.100 177.101 0.999 RESID 39 (I): CA 62.700 62.700 63.741 -1.041 RESID 39 (I): CB 38.500 38.500 37.846 0.654 RESID 39 (I): H 7.540 7.540 7.082 0.458 RESID 40 (K): N 122.800 122.800 122.581 0.219 RESID 40 (K): HA 4.430 4.430 4.471 -0.041 RESID 40 (K): CA 60.700 60.700 59.557 1.143 RESID 40 (K): CB 29.400 29.400 29.318 0.082 RESID 40 (K): H 7.600 7.600 8.335 -0.735 RESID 41 (P): HA 4.430 4.430 4.283 0.147 RESID 41 (P): C 178.700 178.700 178.888 -0.188 RESID 41 (P): CA 65.500 65.500 65.840 -0.340 RESID 41 (P): CB 31.600 31.600 31.385 0.215 RESID 42 (L): N 114.400 114.400 117.673 -3.273 RESID 42 (L): HA 4.060 4.060 3.966 0.094 RESID 42 (L): C 178.800 178.800 179.090 -0.290 RESID 42 (L): CA 57.100 57.100 57.808 -0.708 RESID 42 (L): CB 40.300 40.300 41.178 -0.878 RESID 42 (L): H 7.200 7.200 7.738 -0.538 RESID 43 (E): N 119.200 119.200 118.657 0.543 RESID 43 (E): HA 3.920 3.920 3.936 -0.016 RESID 43 (E): C 179.100 179.100 178.871 0.229 RESID 43 (E): CA 59.500 59.500 59.439 0.061 RESID 43 (E): CB 30.100 30.100 29.305 0.795 RESID 43 (E): H 8.120 8.120 8.049 0.071 RESID 44 (M): N 116.500 116.500 116.204 0.296 RESID 44 (M): HA 4.310 4.310 4.246 0.064 RESID 44 (M): C 177.900 177.900 177.814 0.086 RESID 44 (M): CA 57.600 57.600 57.984 -0.384 RESID 44 (M): CB 32.500 32.500 32.856 -0.356 RESID 44 (M): H 7.600 7.600 7.619 -0.019 RESID 45 (L): N 119.900 119.900 119.117 0.783 RESID 45 (L): HA 4.150 4.150 4.205 -0.055 RESID 45 (L): C 178.000 178.000 179.496 -1.496 RESID 45 (L): CA 56.600 56.600 58.457 -1.857 RESID 45 (L): CB 42.000 42.000 42.308 -0.308 RESID 45 (L): H 7.620 7.620 7.955 -0.335 RESID 46 (Q): N 118.300 118.300 118.644 -0.344 RESID 46 (Q): HA 4.020 4.020 4.092 -0.072 RESID 46 (Q): C 176.500 176.500 177.195 -0.695 RESID 46 (Q): CA 57.700 57.700 58.343 -0.643 RESID 46 (Q): CB 29.500 29.500 28.151 1.349 RESID 46 (Q): H 7.950 7.950 8.573 -0.623 RESID 47 (D): N 119.000 119.000 118.610 0.390 RESID 47 (D): HA 4.570 4.570 4.562 0.008 RESID 47 (D): C 176.900 176.900 176.887 0.013 RESID 47 (D): CA 55.300 55.300 56.276 -0.976 RESID 47 (D): CB 41.300 41.300 41.311 -0.011 RESID 47 (D): H 7.890 7.890 7.906 -0.016 RESID 48 (Q): N 119.500 119.500 117.417 2.083 RESID 48 (Q): HA 4.230 4.230 4.489 -0.259 RESID 48 (Q): C 177.200 177.200 176.420 0.780 RESID 48 (Q): CA 56.700 56.700 54.631 2.069 RESID 48 (Q): CB 29.300 29.300 28.436 0.864 RESID 48 (Q): H 8.080 8.080 7.694 0.387 RESID 49 (G): N 108.100 108.100 107.921 0.179 RESID 49 (G): C 174.300 174.300 173.889 0.411 RESID 49 (G): CA 46.000 46.000 44.775 1.225 RESID 49 (G): H 8.270 8.270 7.718 0.552 RESID 50 (K): N 120.200 120.200 119.409 0.791 RESID 50 (K): HA 4.320 4.320 3.969 0.351 RESID 50 (K): C 176.400 176.400 175.816 0.584 RESID 50 (K): CA 56.500 56.500 56.915 -0.415 RESID 50 (K): CB 32.900 32.900 31.377 1.523 RESID 50 (K): H 8.130 8.130 8.133 -0.003 RESID 51 (R): N 121.300 121.300 120.624 0.676 RESID 51 (R): HA 4.460 4.460 4.038 0.422 RESID 51 (R): C 176.100 176.100 174.061 2.039 RESID 51 (R): CA 56.000 56.000 57.095 -1.095 RESID 51 (R): CB 31.200 31.200 30.836 0.364 RESID 51 (R): H 8.260 8.260 8.427 -0.167 RESID 52 (S): N 116.900 116.900 114.800 2.100 RESID 52 (S): HA 4.550 4.550 4.533 0.017 RESID 52 (S): C 173.900 173.900 173.211 0.689 RESID 52 (S): CA 57.800 57.800 58.083 -0.283 RESID 52 (S): CB 64.300 64.300 63.654 0.646 RESID 52 (S): H 8.150 8.150 8.426 -0.276 RESID 53 (V): N 124.300 124.300 125.537 -1.237 RESID 53 (V): HA 4.290 4.290 4.244 0.046 RESID 53 (V): CA 60.400 60.400 59.732 0.668 RESID 53 (V): CB 32.500 32.500 32.545 -0.045 RESID 53 (V): H 8.420 8.420 8.218 0.202 RESID 54 (P): HA 4.490 4.490 4.621 -0.131 RESID 54 (P): C 176.600 176.600 176.211 0.389 RESID 54 (P): CA 62.500 62.500 61.924 0.576 RESID 54 (P): CB 32.600 32.600 30.869 1.731 RESID 55 (S): N 119.500 119.500 118.301 1.199 RESID 55 (S): HA 4.370 4.370 4.262 0.108 RESID 55 (S): C 175.500 175.500 176.166 -0.666 RESID 55 (S): CA 58.200 58.200 57.958 0.242 RESID 55 (S): CB 64.200 64.200 64.856 -0.657 RESID 55 (S): H 8.970 8.970 7.860 1.110 RESID 56 (E): N 123.000 123.000 122.436 0.564 RESID 56 (E): HA 4.140 4.140 4.014 0.126 RESID 56 (E): C 179.300 179.300 178.585 0.715 RESID 56 (E): CA 59.700 59.700 60.074 -0.374 RESID 56 (E): CB 29.200 29.200 29.632 -0.432 RESID 56 (E): H 9.030 9.030 8.933 0.097 RESID 57 (K): N 118.900 118.900 118.711 0.189 RESID 57 (K): HA 4.000 4.000 4.182 -0.182 RESID 57 (K): C 179.400 179.400 178.612 0.788 RESID 57 (K): CA 59.600 59.600 58.774 0.826 RESID 57 (K): CB 32.700 32.700 31.260 1.440 RESID 57 (K): H 8.150 8.150 8.420 -0.270 RESID 58 (L): N 122.800 122.800 121.036 1.764 RESID 58 (L): HA 4.100 4.100 4.119 -0.019 RESID 58 (L): C 178.200 178.200 178.594 -0.394 RESID 58 (L): CA 58.300 58.300 58.062 0.238 RESID 58 (L): CB 40.500 40.500 41.353 -0.853 RESID 58 (L): H 8.420 8.420 7.905 0.515 RESID 59 (T): N 117.800 117.800 113.378 4.422 RESID 59 (T): HA 3.730 3.730 4.057 -0.327 RESID 59 (T): C 176.800 176.800 176.709 0.091 RESID 59 (T): CA 67.500 67.500 67.064 0.436 RESID 59 (T): CB 68.400 68.400 68.233 0.167 RESID 59 (T): H 8.600 8.600 8.480 0.120 RESID 60 (T): N 118.300 118.300 117.756 0.544 RESID 60 (T): HA 3.980 3.980 4.046 -0.066 RESID 60 (T): C 176.400 176.400 175.910 0.490 RESID 60 (T): CA 66.900 66.900 66.792 0.108 RESID 60 (T): CB 68.400 68.400 68.625 -0.225 RESID 60 (T): H 8.390 8.390 7.561 0.829 RESID 61 (A): N 124.900 124.900 125.214 -0.314 RESID 61 (A): HA 4.120 4.120 4.168 -0.048 RESID 61 (A): C 180.000 180.000 179.530 0.470 RESID 61 (A): CA 55.800 55.800 55.167 0.633 RESID 61 (A): CB 18.800 18.800 18.479 0.321 RESID 61 (A): H 8.090 8.090 7.856 0.234 RESID 62 (M): N 118.300 118.300 117.588 0.712 RESID 62 (M): HA 4.110 4.110 4.235 -0.125 RESID 62 (M): C 178.300 178.300 178.742 -0.442 RESID 62 (M): CA 59.600 59.600 59.763 -0.163 RESID 62 (M): CB 32.500 32.500 32.232 0.268 RESID 62 (M): H 8.820 8.820 8.614 0.206 RESID 63 (N): N 119.500 119.500 118.561 0.939 RESID 63 (N): HA 4.580 4.580 4.523 0.057 RESID 63 (N): C 179.000 179.000 177.836 1.164 RESID 63 (N): CA 56.300 56.300 56.757 -0.457 RESID 63 (N): CB 37.700 37.700 38.354 -0.654 RESID 63 (N): H 8.320 8.320 8.785 -0.465 RESID 64 (R): N 122.500 122.500 120.092 2.408 RESID 64 (R): HA 4.190 4.190 4.085 0.105 RESID 64 (R): C 179.300 179.300 178.723 0.577 RESID 64 (R): CA 59.700 59.700 59.734 -0.034 RESID 64 (R): CB 30.700 30.700 30.074 0.626 RESID 64 (R): H 8.560 8.560 8.256 0.304 RESID 65 (F): N 123.100 123.100 122.298 0.802 RESID 65 (F): HA 4.470 4.470 4.301 0.169 RESID 65 (F): C 176.400 176.400 176.922 -0.522 RESID 65 (F): CA 60.600 60.600 59.420 1.180 RESID 65 (F): CB 39.400 39.400 38.948 0.452 RESID 65 (F): H 8.560 8.560 8.845 -0.285 RESID 66 (K): N 119.800 119.800 119.674 0.126 RESID 66 (K): HA 3.620 3.620 3.731 -0.111 RESID 66 (K): C 177.600 177.600 178.803 -1.203 RESID 66 (K): CA 60.700 60.700 59.636 1.064 RESID 66 (K): CB 32.500 32.500 32.258 0.242 RESID 66 (K): H 8.610 8.610 8.873 -0.263 RESID 67 (A): N 119.000 119.000 121.107 -2.107 RESID 67 (A): HA 4.230 4.230 4.368 -0.138 RESID 67 (A): C 180.400 180.400 179.298 1.102 RESID 67 (A): CA 55.000 55.000 54.541 0.459 RESID 67 (A): CB 18.000 18.000 18.504 -0.504 RESID 67 (A): H 8.000 8.000 8.244 -0.244 RESID 68 (A): N 122.200 122.200 121.989 0.211 RESID 68 (A): HA 4.190 4.190 4.020 0.170 RESID 68 (A): C 179.800 179.800 179.770 0.030 RESID 68 (A): CA 55.200 55.200 54.907 0.293 RESID 68 (A): CB 17.800 17.800 18.432 -0.632 RESID 68 (A): H 7.950 7.950 8.376 -0.426 RESID 69 (L): N 118.900 118.900 118.631 0.269 RESID 69 (L): HA 3.850 3.850 3.814 0.036 RESID 69 (L): C 179.200 179.200 178.423 0.777 RESID 69 (L): CA 57.500 57.500 58.280 -0.780 RESID 69 (L): CB 41.400 41.400 41.367 0.034 RESID 69 (L): H 8.020 8.020 8.523 -0.503 RESID 70 (E): N 120.500 120.500 118.276 2.224 RESID 70 (E): HA 3.940 3.940 3.842 0.098 RESID 70 (E): C 180.500 180.500 178.691 1.809 RESID 70 (E): CA 59.900 59.900 59.658 0.242 RESID 70 (E): CB 29.200 29.200 28.486 0.714 RESID 70 (E): H 8.590 8.590 8.149 0.441 RESID 71 (E): N 122.200 122.200 119.930 2.270 RESID 71 (E): HA 4.070 4.070 4.094 -0.024 RESID 71 (E): C 179.600 179.600 178.685 0.915 RESID 71 (E): CA 59.400 59.400 58.915 0.485 RESID 71 (E): CB 29.400 29.400 28.402 0.998 RESID 71 (E): H 8.300 8.300 7.599 0.701 RESID 72 (A): N 122.800 122.800 123.149 -0.349 RESID 72 (A): HA 3.890 3.890 4.042 -0.152 RESID 72 (A): C 178.500 178.500 179.992 -1.492 RESID 72 (A): CA 55.700 55.700 55.170 0.530 RESID 72 (A): CB 17.200 17.200 17.993 -0.793 RESID 72 (A): H 8.330 8.330 7.650 0.680 RESID 73 (N): N 115.700 115.700 117.434 -1.734 RESID 73 (N): HA 4.450 4.450 4.353 0.097 RESID 73 (N): C 177.600 177.600 178.061 -0.461 RESID 73 (N): CA 56.300 56.300 56.072 0.228 RESID 73 (N): CB 38.900 38.900 38.110 0.790 RESID 73 (N): H 8.460 8.460 8.717 -0.257 RESID 74 (G): N 105.500 105.500 108.209 -2.709 RESID 74 (G): C 177.100 177.100 176.366 0.734 RESID 74 (G): CA 47.000 47.000 46.922 0.078 RESID 74 (G): H 8.070 8.070 8.582 -0.512 RESID 75 (E): N 123.500 123.500 122.779 0.721 RESID 75 (E): HA 4.110 4.110 3.951 0.159 RESID 75 (E): C 178.500 178.500 179.306 -0.806 RESID 75 (E): CA 58.700 58.700 59.337 -0.637 RESID 75 (E): CB 29.900 29.900 29.721 0.179 RESID 75 (E): H 8.110 8.110 8.381 -0.271 RESID 76 (I): N 120.300 120.300 119.333 0.967 RESID 76 (I): HA 3.820 3.820 3.933 -0.113 RESID 76 (I): C 178.300 178.300 178.187 0.113 RESID 76 (I): CA 65.500 65.500 65.321 0.179 RESID 76 (I): CB 37.900 37.900 38.051 -0.151 RESID 76 (I): H 8.330 8.330 8.712 -0.382 RESID 77 (E): N 119.400 119.400 120.877 -1.477 RESID 77 (E): HA 3.920 3.920 4.101 -0.181 RESID 77 (E): C 180.200 180.200 179.349 0.851 RESID 77 (E): CA 59.700 59.700 59.062 0.638 RESID 77 (E): CB 29.300 29.300 29.733 -0.433 RESID 77 (E): H 7.860 7.860 8.100 -0.240 RESID 78 (K): N 121.600 121.600 119.775 1.825 RESID 78 (K): HA 3.900 3.900 4.008 -0.108 RESID 78 (K): C 179.200 179.200 178.766 0.434 RESID 78 (K): CA 59.900 59.900 58.783 1.117 RESID 78 (K): CB 32.300 32.300 32.224 0.076 RESID 78 (K): H 7.760 7.760 8.386 -0.626 RESID 79 (F): N 115.900 115.900 116.107 -0.207 RESID 79 (F): HA 4.680 4.680 4.597 0.083 RESID 79 (F): C 174.100 174.100 176.387 -2.287 RESID 79 (F): CA 58.200 58.200 57.944 0.256 RESID 79 (F): CB 36.900 36.900 39.279 -2.379 RESID 79 (F): H 8.170 8.170 7.639 0.531 RESID 80 (S): N 113.300 113.300 114.668 -1.368 RESID 80 (S): HA 4.500 4.500 4.200 0.300 RESID 80 (S): C 173.700 173.700 174.610 -0.910 RESID 80 (S): CA 60.500 60.500 60.837 -0.338 RESID 80 (S): CB 63.400 63.400 63.557 -0.157 RESID 80 (S): H 7.700 7.700 7.562 0.138 RESID 81 (N): N 119.500 119.500 119.638 -0.138 RESID 81 (N): HA 4.970 4.970 4.680 0.290 RESID 81 (N): CA 52.100 52.100 52.668 -0.568 RESID 81 (N): CB 40.300 40.300 38.811 1.489 RESID 81 (N): H 7.290 7.290 7.714 -0.424 RESID 82 (R): N 127.400 127.400 127.904 -0.504 RESID 82 (R): HA 3.590 3.590 3.074 0.516 RESID 82 (R): C 177.700 177.700 177.419 0.281 RESID 82 (R): CA 59.800 59.800 59.313 0.487 RESID 82 (R): CB 30.100 30.100 29.062 1.038 RESID 82 (R): H 9.050 9.050 8.498 0.552 RESID 83 (S): N 114.600 114.600 114.309 0.291 RESID 83 (S): HA 3.930 3.930 4.164 -0.234 RESID 83 (S): C 177.100 177.100 176.388 0.712 RESID 83 (S): CA 62.200 62.200 61.652 0.548 RESID 83 (S): CB 62.000 62.000 62.883 -0.883 RESID 83 (S): H 8.390 8.390 8.379 0.011 RESID 84 (N): N 119.700 119.700 120.099 -0.399 RESID 84 (N): HA 4.600 4.600 4.649 -0.049 RESID 84 (N): C 179.100 179.100 177.597 1.503 RESID 84 (N): CA 55.400 55.400 55.719 -0.319 RESID 84 (N): CB 37.600 37.600 38.453 -0.854 RESID 84 (N): H 7.980 7.980 8.158 -0.178 RESID 85 (I): N 122.100 122.100 121.954 0.146 RESID 85 (I): HA 3.820 3.820 3.992 -0.172 RESID 85 (I): C 176.900 176.900 177.727 -0.827 RESID 85 (I): CA 64.700 64.700 65.482 -0.782 RESID 85 (I): CB 37.400 37.400 36.898 0.502 RESID 85 (I): H 7.760 7.760 7.714 0.046 RESID 86 (C): N 119.200 119.200 116.721 2.479 RESID 86 (C): HA 3.940 3.940 3.985 -0.045 RESID 86 (C): C 177.400 177.400 176.685 0.715 RESID 86 (C): CA 63.800 63.800 64.192 -0.392 RESID 86 (C): CB 26.900 26.900 27.655 -0.756 RESID 86 (C): H 8.330 8.330 8.130 0.200 RESID 87 (R): N 119.200 119.200 119.905 -0.705 RESID 87 (R): HA 4.020 4.020 4.247 -0.227 RESID 87 (R): C 178.500 178.500 177.704 0.796 RESID 87 (R): CA 59.500 59.500 58.429 1.071 RESID 87 (R): CB 30.300 30.300 29.341 0.959 RESID 87 (R): H 7.900 7.900 7.752 0.148 RESID 88 (F): N 120.300 120.300 120.777 -0.477 RESID 88 (F): HA 4.220 4.220 4.641 -0.421 RESID 88 (F): C 177.200 177.200 176.124 1.076 RESID 88 (F): CA 61.500 61.500 59.531 1.969 RESID 88 (F): CB 39.800 39.800 39.972 -0.172 RESID 88 (F): H 7.760 7.760 8.060 -0.300 RESID 89 (L): N 117.900 117.900 119.680 -1.780 RESID 89 (L): HA 3.640 3.640 3.223 0.417 RESID 89 (L): C 178.700 178.700 178.494 0.206 RESID 89 (L): CA 57.400 57.400 57.197 0.204 RESID 89 (L): CB 41.600 41.600 40.883 0.717 RESID 89 (L): H 8.590 8.590 8.270 0.320 RESID 90 (T): N 112.000 112.000 111.920 0.080 RESID 90 (T): HA 3.980 3.980 4.102 -0.122 RESID 90 (T): C 174.900 174.900 175.943 -1.043 RESID 90 (T): CA 65.200 65.200 64.727 0.473 RESID 90 (T): CB 69.300 69.300 69.411 -0.111 RESID 90 (T): H 7.690 7.690 7.720 -0.030 RESID 91 (A): N 122.400 122.400 121.501 0.899 RESID 91 (A): HA 4.270 4.270 4.344 -0.074 RESID 91 (A): C 177.500 177.500 177.470 0.030 RESID 91 (A): CA 53.000 53.000 52.499 0.501 RESID 91 (A): CB 20.000 20.000 19.380 0.620 RESID 91 (A): H 7.220 7.220 7.506 -0.286 RESID 92 (S): N 112.900 112.900 112.762 0.138 RESID 92 (S): HA 4.130 4.130 4.171 -0.041 RESID 92 (S): CA 57.600 57.600 58.787 -1.187 RESID 92 (S): CB 64.000 64.000 61.580 2.420 RESID 92 (S): H 7.510 7.510 7.938 -0.428 RESID 93 (Q): N 125.700 125.700 122.937 2.763 RESID 93 (Q): HA 4.200 4.200 4.206 -0.006 RESID 93 (Q): C 176.700 176.700 176.612 0.088 RESID 93 (Q): CA 57.700 57.700 58.889 -1.189 RESID 93 (Q): CB 29.000 29.000 29.521 -0.521 RESID 93 (Q): H 8.710 8.710 8.453 0.257 RESID 94 (D): N 116.400 116.400 115.307 1.093 RESID 94 (D): HA 4.560 4.560 4.782 -0.222 RESID 94 (D): CA 54.000 54.000 54.082 -0.082 RESID 94 (D): CB 41.700 41.700 41.530 0.170 RESID 94 (D): H 7.800 7.800 8.657 -0.857 RESID 95 (K): N 114.300 114.300 116.259 -1.959 RESID 95 (K): H 8.290 8.290 8.801 -0.511 RESID 96 (I): HA 4.320 4.320 4.435 -0.115 RESID 96 (I): C 177.000 177.000 176.924 0.076 RESID 96 (I): CA 60.800 60.800 59.659 1.141 RESID 96 (I): CB 38.100 38.100 40.435 -2.335 RESID 97 (L): N 131.100 131.100 126.727 4.373 RESID 97 (L): HA 3.120 3.120 3.393 -0.273 RESID 97 (L): C 177.200 177.200 177.685 -0.485 RESID 97 (L): CA 58.000 58.000 58.427 -0.427 RESID 97 (L): CB 42.900 42.900 41.794 1.106 RESID 97 (L): H 8.620 8.620 8.993 -0.373 RESID 98 (F): N 113.600 113.600 110.952 2.648 RESID 98 (F): HA 5.100 5.100 4.902 0.198 RESID 98 (F): C 175.400 175.400 175.292 0.108 RESID 98 (F): CA 55.700 55.700 54.955 0.745 RESID 98 (F): CB 37.600 37.600 37.083 0.517 RESID 98 (F): H 8.450 8.450 7.575 0.875 RESID 99 (K): N 119.500 119.500 123.907 -4.407 RESID 99 (K): HA 3.880 3.880 4.029 -0.149 RESID 99 (K): C 178.900 178.900 177.963 0.937 RESID 99 (K): CA 61.100 61.100 59.437 1.663 RESID 99 (K): CB 33.500 33.500 32.189 1.311 RESID 99 (K): H 6.790 6.790 7.270 -0.480 RESID 100 (D): N 117.800 117.800 119.194 -1.394 RESID 100 (D): HA 4.610 4.610 4.432 0.178 RESID 100 (D): C 179.000 179.000 178.833 0.167 RESID 100 (D): CA 57.800 57.800 57.886 -0.086 RESID 100 (D): CB 40.400 40.400 40.162 0.238 RESID 100 (D): H 8.520 8.520 8.838 -0.318 RESID 101 (V): N 122.600 122.600 119.222 3.378 RESID 101 (V): HA 3.860 3.860 3.814 0.046 RESID 101 (V): C 177.100 177.100 177.898 -0.798 RESID 101 (V): CA 65.700 65.700 66.180 -0.480 RESID 101 (V): CB 32.300 32.300 31.987 0.313 RESID 101 (V): H 8.210 8.210 7.821 0.389 RESID 102 (N): N 121.000 121.000 118.469 2.531 RESID 102 (N): HA 4.560 4.560 4.844 -0.284 RESID 102 (N): C 178.500 178.500 178.374 0.126 RESID 102 (N): CA 56.200 56.200 56.692 -0.492 RESID 102 (N): CB 37.900 37.900 38.574 -0.674 RESID 102 (N): H 9.060 9.060 8.465 0.595 RESID 103 (R): N 120.700 120.700 118.799 1.901 RESID 103 (R): HA 4.160 4.160 4.216 -0.056 RESID 103 (R): C 177.900 177.900 177.877 0.023 RESID 103 (R): CA 59.100 59.100 59.369 -0.269 RESID 103 (R): CB 29.900 29.900 30.703 -0.803 RESID 103 (R): H 7.640 7.640 8.184 -0.544 RESID 104 (K): N 119.700 119.700 120.805 -1.105 RESID 104 (K): HA 4.190 4.190 4.305 -0.115 RESID 104 (K): C 179.300 179.300 178.708 0.592 RESID 104 (K): CA 60.100 60.100 59.189 0.911 RESID 104 (K): CB 32.500 32.500 32.694 -0.194 RESID 104 (K): H 7.960 7.960 8.086 -0.126 RESID 105 (L): N 118.200 118.200 121.116 -2.916 RESID 105 (L): HA 4.040 4.040 4.194 -0.154 RESID 105 (L): C 178.400 178.400 178.691 -0.291 RESID 105 (L): CA 58.500 58.500 58.234 0.266 RESID 105 (L): CB 42.500 42.500 41.820 0.680 RESID 105 (L): H 8.990 8.990 9.042 -0.052 RESID 106 (S): N 111.700 111.700 114.033 -2.333 RESID 106 (S): HA 3.870 3.870 4.523 -0.653 RESID 106 (S): C 177.500 177.500 176.629 0.871 RESID 106 (S): CA 61.400 61.400 61.900 -0.500 RESID 106 (S): CB 62.600 62.600 62.769 -0.169 RESID 106 (S): H 7.980 7.980 7.804 0.176 RESID 107 (D): N 122.000 122.000 121.873 0.127 RESID 107 (D): HA 4.440 4.440 4.386 0.054 RESID 107 (D): C 179.700 179.700 178.573 1.127 RESID 107 (D): CA 57.900 57.900 57.171 0.729 RESID 107 (D): CB 40.600 40.600 40.500 0.100 RESID 107 (D): H 8.500 8.500 7.705 0.795 RESID 108 (V): N 119.200 119.200 119.176 0.024 RESID 108 (V): HA 4.010 4.010 3.797 0.213 RESID 108 (V): C 178.400 178.400 177.581 0.819 RESID 108 (V): CA 65.600 65.600 66.436 -0.836 RESID 108 (V): CB 31.500 31.500 31.248 0.251 RESID 108 (V): H 8.830 8.830 7.821 1.009 RESID 109 (W): N 121.900 121.900 121.093 0.807 RESID 109 (W): HA 4.270 4.270 3.904 0.366 RESID 109 (W): C 178.000 178.000 178.060 -0.060 RESID 109 (W): CA 60.100 60.100 59.779 0.321 RESID 109 (W): CB 29.700 29.700 29.454 0.246 RESID 109 (W): H 8.710 8.710 7.779 0.930 RESID 110 (K): N 119.500 119.500 118.391 1.109 RESID 110 (K): HA 3.630 3.630 3.719 -0.089 RESID 110 (K): C 178.000 178.000 179.107 -1.107 RESID 110 (K): CA 60.500 60.500 59.801 0.699 RESID 110 (K): CB 32.200 32.200 32.056 0.144 RESID 110 (K): H 8.010 8.010 7.814 0.196 RESID 111 (E): N 116.700 116.700 118.174 -1.474 RESID 111 (E): HA 4.010 4.010 4.122 -0.112 RESID 111 (E): C 178.400 178.400 178.591 -0.191 RESID 111 (E): CA 58.800 58.800 58.141 0.659 RESID 111 (E): CB 30.400 30.400 30.051 0.349 RESID 111 (E): H 7.000 7.000 7.656 -0.656 RESID 112 (L): N 119.000 119.000 121.733 -2.733 RESID 112 (L): HA 3.740 3.740 4.154 -0.414 RESID 112 (L): C 177.600 177.600 177.762 -0.162 RESID 112 (L): CA 57.800 57.800 57.221 0.579 RESID 112 (L): CB 42.200 42.200 42.143 0.057 RESID 112 (L): H 8.380 8.380 8.250 0.130 RESID 113 (S): N 113.100 113.100 115.027 -1.927 RESID 113 (S): HA 3.190 3.190 3.544 -0.354 RESID 113 (S): C 176.300 176.300 176.074 0.226 RESID 113 (S): CA 61.600 61.600 61.382 0.218 RESID 113 (S): CB 61.800 61.800 62.152 -0.352 RESID 113 (S): H 8.490 8.490 8.082 0.408 RESID 114 (L): N 121.500 121.500 121.581 -0.081 RESID 114 (L): HA 4.020 4.020 4.057 -0.037 RESID 114 (L): C 179.100 179.100 177.787 1.313 RESID 114 (L): CA 58.000 58.000 57.104 0.896 RESID 114 (L): CB 41.800 41.800 40.502 1.298 RESID 114 (L): H 6.810 6.810 7.139 -0.329 RESID 115 (L): N 118.200 118.200 118.924 -0.724 RESID 115 (L): HA 4.060 4.060 3.931 0.129 RESID 115 (L): C 179.600 179.600 179.179 0.421 RESID 115 (L): CA 57.700 57.700 57.252 0.448 RESID 115 (L): CB 43.100 43.100 41.751 1.349 RESID 115 (L): H 7.270 7.270 7.063 0.207 RESID 116 (L): N 118.700 118.700 120.105 -1.405 RESID 116 (L): HA 3.850 3.850 3.818 0.032 RESID 116 (L): C 179.300 179.300 179.329 -0.029 RESID 116 (L): CA 57.600 57.600 58.157 -0.557 RESID 116 (L): CB 41.400 41.400 41.630 -0.230 RESID 116 (L): H 8.440 8.440 7.959 0.481 RESID 117 (Q): N 119.500 119.500 117.476 2.024 RESID 117 (Q): HA 4.340 4.340 4.188 0.152 RESID 117 (Q): C 178.200 178.200 178.556 -0.356 RESID 117 (Q): CA 58.800 58.800 58.977 -0.177 RESID 117 (Q): CB 28.800 28.800 28.694 0.106 RESID 117 (Q): H 8.030 8.030 8.178 -0.148 RESID 118 (V): N 117.600 117.600 119.291 -1.691 RESID 118 (V): HA 3.840 3.840 3.739 0.101 RESID 118 (V): C 177.900 177.900 177.232 0.668 RESID 118 (V): CA 65.400 65.400 65.282 0.118 RESID 118 (V): CB 32.900 32.900 31.793 1.107 RESID 118 (V): H 8.110 8.110 7.702 0.408 RESID 119 (E): N 116.900 116.900 117.296 -0.396 RESID 119 (E): HA 4.310 4.310 4.074 0.236 RESID 119 (E): C 177.700 177.700 178.751 -1.051 RESID 119 (E): CA 58.400 58.400 58.791 -0.391 RESID 119 (E): CB 30.700 30.700 29.737 0.963 RESID 119 (E): H 8.620 8.620 8.156 0.464 RESID 120 (Q): N 113.300 113.300 116.082 -2.782 RESID 120 (Q): HA 4.450 4.450 4.380 0.070 RESID 120 (Q): C 174.700 174.700 176.005 -1.305 RESID 120 (Q): CA 54.500 54.500 55.698 -1.198 RESID 120 (Q): CB 28.600 28.600 30.194 -1.594 RESID 120 (Q): H 7.350 7.350 8.115 -0.765 RESID 121 (R): N 114.800 114.800 113.869 0.931 RESID 121 (R): HA 4.120 4.120 4.116 0.004 RESID 121 (R): C 175.600 175.600 175.877 -0.277 RESID 121 (R): CA 56.600 56.600 56.999 -0.399 RESID 121 (R): CB 27.700 27.700 27.252 0.448 RESID 121 (R): H 7.410 7.410 7.865 -0.455 RESID 122 (M): N 120.300 120.300 117.306 2.994 RESID 122 (M): HA 4.600 4.600 4.816 -0.216 RESID 122 (M): CA 53.700 53.700 53.478 0.222 RESID 122 (M): CB 34.700 34.700 32.566 2.134 RESID 122 (M): H 7.760 7.760 7.543 0.217 RESID 123 (P): HA 4.480 4.480 4.427 0.053 RESID 123 (P): C 176.300 176.300 175.988 0.312 RESID 123 (P): CA 62.800 62.800 63.060 -0.260 RESID 123 (P): CB 31.300 31.300 31.663 -0.363 RESID 124 (V): N 120.000 120.000 122.308 -2.308 RESID 124 (V): HA 4.080 4.080 4.400 -0.320 RESID 124 (V): C 175.800 175.800 175.047 0.753 RESID 124 (V): CA 61.700 61.700 61.263 0.437 RESID 124 (V): CB 33.100 33.100 34.113 -1.013 RESID 124 (V): H 8.080 8.080 8.267 -0.187 RESID 125 (S): N 121.200 121.200 119.653 1.547 RESID 125 (S): HA 4.800 4.800 4.921 -0.121 RESID 125 (S): CA 56.200 56.200 56.095 0.105 RESID 125 (S): CB 63.700 63.700 63.590 0.110 RESID 125 (S): H 8.380 8.380 8.244 0.136 RESID 126 (P): HA 4.480 4.480 4.398 0.082 RESID 126 (P): C 177.100 177.100 175.938 1.162 RESID 126 (P): CA 63.400 63.400 63.306 0.094 RESID 126 (P): CB 31.900 31.900 29.843 2.057 RESID 127 (I): N 119.900 119.900 120.490 -0.590 RESID 127 (I): HA 4.140 4.140 4.085 0.055 RESID 127 (I): C 176.300 176.300 177.032 -0.732 RESID 127 (I): CA 61.300 61.300 61.747 -0.447 RESID 127 (I): CB 38.800 38.800 35.554 3.246 RESID 127 (I): H 8.050 8.050 8.780 -0.730 RESID 128 (S): N 119.000 119.000 116.678 2.322 RESID 128 (S): HA 4.400 4.400 4.105 0.295 RESID 128 (S): C 174.600 174.600 175.832 -1.232 RESID 128 (S): CA 58.300 58.300 61.308 -3.008 RESID 128 (S): CB 63.600 63.600 63.361 0.239 RESID 128 (S): H 8.230 8.230 8.765 -0.535 RESID 129 (Q): N 122.600 122.600 117.749 4.851 RESID 129 (Q): HA 4.230 4.230 4.227 0.003 RESID 129 (Q): C 176.200 176.200 176.951 -0.751 RESID 129 (Q): CA 56.300 56.300 56.994 -0.694 RESID 129 (Q): CB 29.100 29.100 29.053 0.047 RESID 129 (Q): H 8.340 8.340 8.278 0.062 RESID 130 (G): N 109.200 109.200 106.170 3.030 RESID 130 (G): C 175.100 175.100 173.929 1.171 RESID 130 (G): CA 45.200 45.200 44.921 0.279 RESID 130 (G): H 8.150 8.150 8.269 -0.119 RESID 131 (A): N 124.700 124.700 123.226 1.474 RESID 131 (A): HA 4.230 4.230 2.912 1.318 RESID 131 (A): C 178.700 178.700 177.636 1.064 RESID 131 (A): CA 53.800 53.800 52.231 1.569 RESID 131 (A): CB 18.900 18.900 18.510 0.390 RESID 131 (A): H 8.070 8.070 8.017 0.053 RESID 132 (S): N 113.200 113.200 114.304 -1.104 RESID 132 (S): HA 4.580 4.580 4.372 0.208 RESID 132 (S): C 175.700 175.700 175.712 -0.012 RESID 132 (S): CA 58.500 58.500 58.426 0.074 RESID 132 (S): CB 63.800 63.800 62.492 1.308 RESID 132 (S): H 8.340 8.340 7.932 0.408 RESID 133 (W): N 122.800 122.800 122.240 0.560 RESID 133 (W): HA 4.530 4.530 4.303 0.227 RESID 133 (W): C 178.200 178.200 178.018 0.182 RESID 133 (W): CA 58.900 58.900 59.594 -0.694 RESID 133 (W): CB 29.200 29.200 27.405 1.794 RESID 133 (W): H 8.380 8.380 7.116 1.264 RESID 134 (A): N 120.600 120.600 120.779 -0.179 RESID 134 (A): HA 4.250 4.250 3.930 0.320 RESID 134 (A): C 180.700 180.700 179.476 1.224 RESID 134 (A): CA 55.700 55.700 55.325 0.375 RESID 134 (A): CB 18.000 18.000 17.991 0.010 RESID 134 (A): H 8.420 8.420 8.499 -0.079 RESID 135 (Q): N 118.900 118.900 118.574 0.326 RESID 135 (Q): HA 4.100 4.100 4.066 0.034 RESID 135 (Q): C 179.200 179.200 178.541 0.659 RESID 135 (Q): CA 59.000 59.000 58.785 0.215 RESID 135 (Q): CB 28.500 28.500 27.820 0.680 RESID 135 (Q): H 7.860 7.860 7.739 0.121 RESID 136 (E): N 120.900 120.900 119.154 1.746 RESID 136 (E): HA 3.820 3.820 4.206 -0.386 RESID 136 (E): C 177.800 177.800 178.775 -0.975 RESID 136 (E): CA 59.000 59.000 58.970 0.030 RESID 136 (E): CB 30.000 30.000 29.811 0.189 RESID 136 (E): H 7.720 7.720 8.018 -0.298 RESID 137 (D): N 118.200 118.200 121.008 -2.808 RESID 137 (D): HA 4.460 4.460 4.287 0.173 RESID 137 (D): C 178.100 178.100 178.588 -0.488 RESID 137 (D): CA 57.200 57.200 58.087 -0.887 RESID 137 (D): CB 40.100 40.100 40.773 -0.673 RESID 137 (D): H 8.800 8.800 8.622 0.178 RESID 138 (Q): N 116.900 116.900 118.448 -1.548 RESID 138 (Q): HA 3.880 3.880 4.029 -0.149 RESID 138 (Q): C 178.400 178.400 178.120 0.280 RESID 138 (Q): CA 58.900 58.900 58.486 0.415 RESID 138 (Q): CB 28.700 28.700 28.431 0.269 RESID 138 (Q): H 7.510 7.510 8.030 -0.520 RESID 139 (Q): N 119.500 119.500 119.270 0.230 RESID 139 (Q): HA 4.110 4.110 4.046 0.064 RESID 139 (Q): C 178.900 178.900 178.776 0.124 RESID 139 (Q): CA 58.900 58.900 58.723 0.177 RESID 139 (Q): CB 28.600 28.600 28.422 0.179 RESID 139 (Q): H 7.520 7.520 7.749 -0.229 RESID 140 (D): N 121.700 121.700 119.071 2.629 RESID 140 (D): HA 4.020 4.020 4.480 -0.460 RESID 140 (D): C 177.700 177.700 177.886 -0.186 RESID 140 (D): CA 57.300 57.300 56.785 0.515 RESID 140 (D): CB 40.700 40.700 40.652 0.048 RESID 140 (D): H 9.130 9.130 8.197 0.933 RESID 141 (A): N 121.000 121.000 123.785 -2.785 RESID 141 (A): HA 4.250 4.250 4.067 0.183 RESID 141 (A): C 180.800 180.800 179.080 1.720 RESID 141 (A): CA 55.400 55.400 55.338 0.062 RESID 141 (A): CB 19.500 19.500 18.264 1.236 RESID 141 (A): H 8.720 8.720 7.831 0.889 RESID 142 (D): N 119.100 119.100 117.884 1.216 RESID 142 (D): HA 4.430 4.430 4.358 0.072 RESID 142 (D): C 178.600 178.600 178.844 -0.244 RESID 142 (D): CA 57.600 57.600 57.442 0.158 RESID 142 (D): CB 41.300 41.300 40.596 0.704 RESID 142 (D): H 7.850 7.850 8.418 -0.568 RESID 143 (E): N 119.500 119.500 118.418 1.082 RESID 143 (E): HA 4.030 4.030 4.143 -0.113 RESID 143 (E): C 180.100 180.100 178.424 1.676 RESID 143 (E): CA 59.700 59.700 58.666 1.034 RESID 143 (E): CB 29.600 29.600 29.844 -0.244 RESID 143 (E): H 7.860 7.860 7.654 0.206 RESID 144 (D): N 121.000 121.000 121.077 -0.077 RESID 144 (D): HA 4.650 4.650 4.368 0.282 RESID 144 (D): C 179.500 179.500 178.255 1.245 RESID 144 (D): CA 57.500 57.500 57.306 0.194 RESID 144 (D): CB 41.100 41.100 41.026 0.074 RESID 144 (D): H 8.840 8.840 8.289 0.551 RESID 145 (R): N 121.400 121.400 118.159 3.241 RESID 145 (R): HA 4.130 4.130 4.118 0.012 RESID 145 (R): C 178.700 178.700 179.405 -0.705 RESID 145 (R): CA 59.500 59.500 59.012 0.488 RESID 145 (R): CB 29.600 29.600 29.588 0.012 RESID 145 (R): H 8.510 8.510 8.158 0.352 RESID 146 (R): N 119.400 119.400 117.896 1.504 RESID 146 (R): HA 4.110 4.110 4.307 -0.197 RESID 146 (R): C 178.400 178.400 177.502 0.898 RESID 146 (R): CA 59.400 59.400 58.012 1.388 RESID 146 (R): CB 30.200 30.200 30.414 -0.214 RESID 146 (R): H 7.680 7.680 7.814 -0.134 RESID 147 (A): N 120.300 120.300 123.317 -3.017 RESID 147 (A): HA 4.310 4.310 4.332 -0.022 RESID 147 (A): C 179.500 179.500 179.392 0.108 RESID 147 (A): CA 54.100 54.100 54.792 -0.692 RESID 147 (A): CB 19.100 19.100 18.810 0.290 RESID 147 (A): H 7.840 7.840 7.746 0.094 RESID 148 (F): N 119.900 119.900 117.782 2.118 RESID 148 (F): HA 4.390 4.390 4.467 -0.077 RESID 148 (F): C 176.900 176.900 177.197 -0.297 RESID 148 (F): CA 60.500 60.500 58.648 1.851 RESID 148 (F): CB 39.700 39.700 38.012 1.688 RESID 148 (F): H 8.210 8.210 8.527 -0.317 RESID 149 (Q): N 118.500 118.500 118.968 -0.468 RESID 149 (Q): HA 4.130 4.130 3.389 0.741 RESID 149 (Q): C 176.400 176.400 176.823 -0.423 RESID 149 (Q): CA 56.900 56.900 58.012 -1.112 RESID 149 (Q): CB 28.900 28.900 28.606 0.294 RESID 149 (Q): H 7.960 7.960 7.821 0.139 RESID 150 (M): N 118.000 118.000 113.143 4.857 RESID 150 (M): HA 4.360 4.360 4.458 -0.098 RESID 150 (M): C 176.300 176.300 175.691 0.609 RESID 150 (M): CA 56.000 56.000 55.498 0.502 RESID 150 (M): CB 32.800 32.800 35.342 -2.542 RESID 150 (M): H 7.760 7.760 7.637 0.123 RESID 151 (L): N 121.200 121.200 120.932 0.268 RESID 151 (L): HA 4.270 4.270 4.463 -0.193 RESID 151 (L): C 177.100 177.100 176.153 0.947 RESID 151 (L): CA 55.400 55.400 53.764 1.636 RESID 151 (L): CB 42.300 42.300 42.711 -0.411 RESID 151 (L): H 7.690 7.690 7.967 -0.277 RESID 152 (R): N 121.800 121.800 122.162 -0.362 RESID 152 (R): HA 4.240 4.240 4.203 0.037 RESID 152 (R): C 176.000 176.000 176.387 -0.387 RESID 152 (R): CA 56.200 56.200 56.340 -0.140 RESID 152 (R): CB 30.900 30.900 30.707 0.193 RESID 152 (R): H 8.120 8.120 8.470 -0.350 RESID 153 (R): N 123.100 123.100 124.513 -1.413 RESID 153 (R): HA 4.360 4.360 4.155 0.205 RESID 153 (R): C 174.900 174.900 176.319 -1.419 RESID 153 (R): CA 56.000 56.000 56.246 -0.246 RESID 153 (R): CB 31.000 31.000 28.508 2.492 RESID 153 (R): H 8.380 8.380 8.587 -0.207 N HA C CA CB H RESID 3 (N): 1.839 -0.081 1.149 1.205 0.841 -0.728 RESID 4 (L): -2.829 0.040 -0.484 -0.227 0.193 0.349 RESID 5 (K): 1.353 -0.106 -0.382 1.400 0.366 0.062 RESID 6 (H): -1.256 -0.088 0.535 0.462 0.648 -0.074 RESID 7 (I): -1.077 -0.046 -0.986 0.471 0.730 -0.341 RESID 8 (I): 0.580 0.138 0.171 -0.216 1.000 -0.438 RESID 9 (T): 0.828 -0.067 -0.304 0.622 -0.092 0.663 RESID 10 (L): 0.333 -0.020 0.550 1.076 1.107 0.438 RESID 11 (G): 0.671 ----- -1.355 0.419 ----- 0.138 RESID 12 (Q): 0.122 -0.390 0.969 1.839 -0.547 0.517 RESID 13 (V): 0.726 -0.004 0.582 0.325 0.713 0.380 RESID 14 (I): 1.706 -0.294 -0.717 0.688 0.735 -0.070 RESID 15 (H): 0.542 -0.521 -0.896 2.215 -0.161 0.688 RESID 16 (K): -1.548 -0.022 0.319 0.347 0.342 -0.351 RESID 17 (R): -1.098 -0.055 3.073 0.181 0.353 -0.489 RESID 18 (C): 3.277 -0.369 -0.483 5.347 -0.701 1.004 RESID 19 (E): -2.666 -0.281 -0.497 -0.725 0.449 -0.308 RESID 20 (E): 1.884 -0.162 0.303 0.725 1.172 -0.357 RESID 21 (M): -0.196 -0.029 1.403 0.472 0.635 -0.404 RESID 22 (K): -2.575 -0.332 -0.396 0.806 0.745 -0.016 RESID 23 (Y): -2.569 0.315 -1.075 -2.338 0.226 -0.130 RESID 24 (C): -3.574 -0.443 -1.176 0.907 -0.533 -0.383 RESID 25 (K): -3.754 -0.352 1.154 0.984 1.091 -0.402 RESID 26 (K): 1.442 0.133 2.057 -0.922 -1.563 2.127 RESID 27 (Q): 3.206 -0.303 1.556 -0.019 3.655 1.957 RESID 28 (C): -0.581 0.452 -0.658 0.004 0.142 0.041 RESID 29 (R): 0.849 -0.095 -0.015 -0.784 -0.548 0.058 RESID 30 (R): 0.554 -0.235 -0.609 -0.944 -0.275 0.359 RESID 31 (L): -0.329 0.392 0.088 0.426 -0.154 -0.915 RESID 32 (G): -0.342 ----- -0.241 1.159 ----- -0.008 RESID 33 (H): -1.954 0.045 1.375 -0.359 0.439 -0.160 RESID 34 (R): 3.134 -0.152 1.124 0.282 0.160 0.077 RESID 35 (V): -2.382 -0.034 -0.176 1.598 0.136 0.462 RESID 36 (L): -1.005 0.130 0.440 0.201 0.456 -0.873 RESID 37 (G): -0.094 ----- 0.419 0.138 ----- 0.232 RESID 38 (L): 0.184 -0.216 -1.332 0.439 -0.802 0.302 RESID 39 (I): -7.473 0.239 0.999 -1.041 0.654 0.458 RESID 40 (K): 0.219 -0.041 ----- 1.143 0.082 -0.735 RESID 41 (P): ----- 0.147 -0.188 -0.340 0.215 ----- RESID 42 (L): -3.273 0.094 -0.290 -0.708 -0.878 -0.538 RESID 43 (E): 0.543 -0.016 0.229 0.061 0.795 0.071 RESID 44 (M): 0.296 0.064 0.086 -0.384 -0.356 -0.019 RESID 45 (L): 0.783 -0.055 -1.496 -1.857 -0.308 -0.335 RESID 46 (Q): -0.344 -0.072 -0.695 -0.643 1.349 -0.623 RESID 47 (D): 0.390 0.008 0.013 -0.976 -0.011 -0.016 RESID 48 (Q): 2.083 -0.259 0.780 2.069 0.864 0.387 RESID 49 (G): 0.179 ----- 0.411 1.225 ----- 0.552 RESID 50 (K): 0.791 0.351 0.584 -0.415 1.523 -0.003 RESID 51 (R): 0.676 0.422 2.039 -1.095 0.364 -0.167 RESID 52 (S): 2.100 0.017 0.689 -0.283 0.646 -0.276 RESID 53 (V): -1.237 0.046 ----- 0.668 -0.045 0.202 RESID 54 (P): ----- -0.131 0.389 0.576 1.731 ----- RESID 55 (S): 1.199 0.108 -0.666 0.242 -0.657 1.110 RESID 56 (E): 0.564 0.126 0.715 -0.374 -0.432 0.097 RESID 57 (K): 0.189 -0.182 0.788 0.826 1.440 -0.270 RESID 58 (L): 1.764 -0.019 -0.394 0.238 -0.853 0.515 RESID 59 (T): 4.422 -0.327 0.091 0.436 0.167 0.120 RESID 60 (T): 0.544 -0.066 0.490 0.108 -0.225 0.829 RESID 61 (A): -0.314 -0.048 0.470 0.633 0.321 0.234 RESID 62 (M): 0.712 -0.125 -0.442 -0.163 0.268 0.206 RESID 63 (N): 0.939 0.057 1.164 -0.457 -0.654 -0.465 RESID 64 (R): 2.408 0.105 0.577 -0.034 0.626 0.304 RESID 65 (F): 0.802 0.169 -0.522 1.180 0.452 -0.285 RESID 66 (K): 0.126 -0.111 -1.203 1.064 0.242 -0.263 RESID 67 (A): -2.107 -0.138 1.102 0.459 -0.504 -0.244 RESID 68 (A): 0.211 0.170 0.030 0.293 -0.632 -0.426 RESID 69 (L): 0.269 0.036 0.777 -0.780 0.034 -0.503 RESID 70 (E): 2.224 0.098 1.809 0.242 0.714 0.441 RESID 71 (E): 2.270 -0.024 0.915 0.485 0.998 0.701 RESID 72 (A): -0.349 -0.152 -1.492 0.530 -0.793 0.680 RESID 73 (N): -1.734 0.097 -0.461 0.228 0.790 -0.257 RESID 74 (G): -2.709 ----- 0.734 0.078 ----- -0.512 RESID 75 (E): 0.721 0.159 -0.806 -0.637 0.179 -0.271 RESID 76 (I): 0.967 -0.113 0.113 0.179 -0.151 -0.382 RESID 77 (E): -1.477 -0.181 0.851 0.638 -0.433 -0.240 RESID 78 (K): 1.825 -0.108 0.434 1.117 0.076 -0.626 RESID 79 (F): -0.207 0.083 -2.287 0.256 -2.379 0.531 RESID 80 (S): -1.368 0.300 -0.910 -0.338 -0.157 0.138 RESID 81 (N): -0.138 0.290 ----- -0.568 1.489 -0.424 RESID 82 (R): -0.504 0.516 0.281 0.487 1.038 0.552 RESID 83 (S): 0.291 -0.234 0.712 0.548 -0.883 0.011 RESID 84 (N): -0.399 -0.049 1.503 -0.319 -0.854 -0.178 RESID 85 (I): 0.146 -0.172 -0.827 -0.782 0.502 0.046 RESID 86 (C): 2.479 -0.045 0.715 -0.392 -0.756 0.200 RESID 87 (R): -0.705 -0.227 0.796 1.071 0.959 0.148 RESID 88 (F): -0.477 -0.421 1.076 1.969 -0.172 -0.300 RESID 89 (L): -1.780 0.417 0.206 0.204 0.717 0.320 RESID 90 (T): 0.080 -0.122 -1.043 0.473 -0.111 -0.030 RESID 91 (A): 0.899 -0.074 0.030 0.501 0.620 -0.286 RESID 92 (S): 0.138 -0.041 ----- -1.187 2.420 -0.428 RESID 93 (Q): 2.763 -0.006 0.088 -1.189 -0.521 0.257 RESID 94 (D): 1.093 -0.222 ----- -0.082 0.170 -0.857 RESID 95 (K): -1.959 ----- ----- ----- ----- -0.511 RESID 96 (I): ----- -0.115 0.076 1.141 -2.335 ----- RESID 97 (L): 4.373 -0.273 -0.485 -0.427 1.106 -0.373 RESID 98 (F): 2.648 0.198 0.108 0.745 0.517 0.875 RESID 99 (K): -4.407 -0.149 0.937 1.663 1.311 -0.480 RESID 100 (D): -1.394 0.178 0.167 -0.086 0.238 -0.318 RESID 101 (V): 3.378 0.046 -0.798 -0.480 0.313 0.389 RESID 102 (N): 2.531 -0.284 0.126 -0.492 -0.674 0.595 RESID 103 (R): 1.901 -0.056 0.023 -0.269 -0.803 -0.544 RESID 104 (K): -1.105 -0.115 0.592 0.911 -0.194 -0.126 RESID 105 (L): -2.916 -0.154 -0.291 0.266 0.680 -0.052 RESID 106 (S): -2.333 -0.653 0.871 -0.500 -0.169 0.176 RESID 107 (D): 0.127 0.054 1.127 0.729 0.100 0.795 RESID 108 (V): 0.024 0.213 0.819 -0.836 0.251 1.009 RESID 109 (W): 0.807 0.366 -0.060 0.321 0.246 0.930 RESID 110 (K): 1.109 -0.089 -1.107 0.699 0.144 0.196 RESID 111 (E): -1.474 -0.112 -0.191 0.659 0.349 -0.656 RESID 112 (L): -2.733 -0.414 -0.162 0.579 0.057 0.130 RESID 113 (S): -1.927 -0.354 0.226 0.218 -0.352 0.408 RESID 114 (L): -0.081 -0.037 1.313 0.896 1.298 -0.329 RESID 115 (L): -0.724 0.129 0.421 0.448 1.349 0.207 RESID 116 (L): -1.405 0.032 -0.029 -0.557 -0.230 0.481 RESID 117 (Q): 2.024 0.152 -0.356 -0.177 0.106 -0.148 RESID 118 (V): -1.691 0.101 0.668 0.118 1.107 0.408 RESID 119 (E): -0.396 0.236 -1.051 -0.391 0.963 0.464 RESID 120 (Q): -2.782 0.070 -1.305 -1.198 -1.594 -0.765 RESID 121 (R): 0.931 0.004 -0.277 -0.399 0.448 -0.455 RESID 122 (M): 2.994 -0.216 ----- 0.222 2.134 0.217 RESID 123 (P): ----- 0.053 0.312 -0.260 -0.363 ----- RESID 124 (V): -2.308 -0.320 0.753 0.437 -1.013 -0.187 RESID 125 (S): 1.547 -0.121 ----- 0.105 0.110 0.136 RESID 126 (P): ----- 0.082 1.162 0.094 2.057 ----- RESID 127 (I): -0.590 0.055 -0.732 -0.447 3.246 -0.730 RESID 128 (S): 2.322 0.295 -1.232 -3.008 0.239 -0.535 RESID 129 (Q): 4.851 0.003 -0.751 -0.694 0.047 0.062 RESID 130 (G): 3.030 ----- 1.171 0.279 ----- -0.119 RESID 131 (A): 1.474 1.318 1.064 1.569 0.390 0.053 RESID 132 (S): -1.104 0.208 -0.012 0.074 1.308 0.408 RESID 133 (W): 0.560 0.227 0.182 -0.694 1.794 1.264 RESID 134 (A): -0.179 0.320 1.224 0.375 0.010 -0.079 RESID 135 (Q): 0.326 0.034 0.659 0.215 0.680 0.121 RESID 136 (E): 1.746 -0.386 -0.975 0.030 0.189 -0.298 RESID 137 (D): -2.808 0.173 -0.488 -0.887 -0.673 0.178 RESID 138 (Q): -1.548 -0.149 0.280 0.415 0.269 -0.520 RESID 139 (Q): 0.230 0.064 0.124 0.177 0.179 -0.229 RESID 140 (D): 2.629 -0.460 -0.186 0.515 0.048 0.933 RESID 141 (A): -2.785 0.183 1.720 0.062 1.236 0.889 RESID 142 (D): 1.216 0.072 -0.244 0.158 0.704 -0.568 RESID 143 (E): 1.082 -0.113 1.676 1.034 -0.244 0.206 RESID 144 (D): -0.077 0.282 1.245 0.194 0.074 0.551 RESID 145 (R): 3.241 0.012 -0.705 0.488 0.012 0.352 RESID 146 (R): 1.504 -0.197 0.898 1.388 -0.214 -0.134 RESID 147 (A): -3.017 -0.022 0.108 -0.692 0.290 0.094 RESID 148 (F): 2.118 -0.077 -0.297 1.851 1.688 -0.317 RESID 149 (Q): -0.468 0.741 -0.423 -1.112 0.294 0.139 RESID 150 (M): 4.857 -0.098 0.609 0.502 -2.542 0.123 RESID 151 (L): 0.268 -0.193 0.947 1.636 -0.411 -0.277 RESID 152 (R): -0.362 0.037 -0.387 -0.140 0.193 -0.350 RESID 153 (R): -1.413 0.205 -1.419 -0.246 2.492 -0.207 DATA CS_STAT_INFO N RMS: 1.935 ppm Count: 147 Average Difference: -0.112 +/- 1.939 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 157 Average Difference: 0.012 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 144 Average Difference: -0.159 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 151 Average Difference: -0.203 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 145 Average Difference: -0.269 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 147 Average Difference: -0.036 +/- 0.512 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.297 -0.297 RESID 2 (E): HA 3.980 3.980 4.026 -0.046 RESID 2 (E): C 178.400 178.400 177.677 0.723 RESID 2 (E): CA 59.400 59.400 59.568 -0.168 RESID 2 (E): CB 29.200 29.200 29.175 0.025 RESID 2 (E): H 8.140 8.140 8.900 -0.760 RESID 3 (N): N 117.300 117.300 114.902 2.398 RESID 3 (N): HA 4.640 4.640 4.650 -0.010 RESID 3 (N): C 177.900 177.900 176.537 1.363 RESID 3 (N): CA 55.800 55.800 54.791 1.009 RESID 3 (N): CB 39.000 39.000 38.209 0.791 RESID 3 (N): H 7.960 7.960 8.632 -0.672 RESID 4 (L): N 119.700 119.700 122.377 -2.677 RESID 4 (L): HA 4.030 4.030 4.003 0.027 RESID 4 (L): C 177.900 177.900 178.407 -0.507 RESID 4 (L): CA 58.400 58.400 58.662 -0.262 RESID 4 (L): CB 42.000 42.000 41.796 0.204 RESID 4 (L): H 8.450 8.450 8.151 0.299 RESID 5 (K): N 118.200 118.200 115.428 2.772 RESID 5 (K): HA 3.940 3.940 4.119 -0.179 RESID 5 (K): C 179.200 179.200 179.075 0.125 RESID 5 (K): CA 60.000 60.000 57.983 2.017 RESID 5 (K): CB 31.900 31.900 31.611 0.289 RESID 5 (K): H 7.940 7.940 7.802 0.138 RESID 6 (H): N 118.400 118.400 119.998 -1.598 RESID 6 (H): HA 4.420 4.420 4.488 -0.068 RESID 6 (H): C 178.200 178.200 177.633 0.567 RESID 6 (H): CA 59.100 59.100 59.391 -0.291 RESID 6 (H): CB 30.900 30.900 30.443 0.457 RESID 6 (H): H 7.710 7.710 7.832 -0.122 RESID 7 (I): N 120.300 120.300 121.348 -1.048 RESID 7 (I): HA 3.440 3.440 3.500 -0.060 RESID 7 (I): C 176.500 176.500 177.461 -0.961 RESID 7 (I): CA 66.000 66.000 65.667 0.333 RESID 7 (I): CB 38.700 38.700 37.944 0.756 RESID 7 (I): H 7.950 7.950 8.505 -0.555 RESID 8 (I): N 120.200 120.200 119.391 0.809 RESID 8 (I): HA 3.580 3.580 3.437 0.143 RESID 8 (I): C 178.000 178.000 177.815 0.185 RESID 8 (I): CA 65.800 65.800 66.027 -0.227 RESID 8 (I): CB 38.600 38.600 37.513 1.087 RESID 8 (I): H 8.450 8.450 8.861 -0.411 RESID 9 (T): N 115.400 115.400 114.576 0.824 RESID 9 (T): HA 3.880 3.880 3.976 -0.096 RESID 9 (T): C 176.300 176.300 176.678 -0.378 RESID 9 (T): CA 66.900 66.900 66.142 0.758 RESID 9 (T): CB 68.800 68.800 68.742 0.058 RESID 9 (T): H 8.120 8.120 7.446 0.674 RESID 10 (L): N 122.100 122.100 121.762 0.338 RESID 10 (L): HA 4.050 4.050 4.108 -0.058 RESID 10 (L): C 178.800 178.800 178.329 0.471 RESID 10 (L): CA 57.900 57.900 56.862 1.038 RESID 10 (L): CB 42.300 42.300 41.206 1.094 RESID 10 (L): H 7.950 7.950 7.538 0.412 RESID 11 (G): N 105.800 105.800 106.128 -0.328 RESID 11 (G): C 174.700 174.700 176.517 -1.817 RESID 11 (G): CA 47.500 47.500 47.084 0.416 RESID 11 (G): H 8.660 8.660 8.582 0.078 RESID 12 (Q): N 119.600 119.600 120.224 -0.624 RESID 12 (Q): HA 3.990 3.990 4.320 -0.330 RESID 12 (Q): C 179.600 179.600 178.813 0.787 RESID 12 (Q): CA 59.300 59.300 57.532 1.768 RESID 12 (Q): CB 27.900 27.900 28.308 -0.408 RESID 12 (Q): H 8.050 8.050 7.628 0.422 RESID 13 (V): N 122.600 122.600 122.117 0.483 RESID 13 (V): HA 3.670 3.670 3.507 0.163 RESID 13 (V): C 178.500 178.500 177.852 0.648 RESID 13 (V): CA 66.700 66.700 66.971 -0.271 RESID 13 (V): CB 31.900 31.900 31.662 0.238 RESID 13 (V): H 8.300 8.300 7.861 0.439 RESID 14 (I): N 121.000 121.000 118.963 2.037 RESID 14 (I): HA 3.470 3.470 3.717 -0.247 RESID 14 (I): C 177.700 177.700 178.169 -0.469 RESID 14 (I): CA 65.800 65.800 65.102 0.698 RESID 14 (I): CB 38.400 38.400 37.843 0.557 RESID 14 (I): H 8.480 8.480 8.536 -0.056 RESID 15 (H): N 118.900 118.900 118.308 0.592 RESID 15 (H): HA 3.900 3.900 4.410 -0.510 RESID 15 (H): C 176.200 176.200 177.058 -0.858 RESID 15 (H): CA 61.300 61.300 59.057 2.243 RESID 15 (H): CB 30.000 30.000 30.198 -0.198 RESID 15 (H): H 8.250 8.250 7.573 0.677 RESID 16 (K): N 118.500 118.500 120.458 -1.958 RESID 16 (K): HA 3.670 3.670 3.769 -0.099 RESID 16 (K): C 179.200 179.200 178.859 0.341 RESID 16 (K): CA 59.500 59.500 58.736 0.764 RESID 16 (K): CB 32.500 32.500 32.244 0.256 RESID 16 (K): H 7.820 7.820 8.237 -0.417 RESID 17 (R): N 117.600 117.600 119.096 -1.496 RESID 17 (R): HA 3.960 3.960 4.156 -0.196 RESID 17 (R): C 180.600 180.600 178.662 1.938 RESID 17 (R): CA 59.200 59.200 59.075 0.125 RESID 17 (R): CB 30.500 30.500 30.111 0.389 RESID 17 (R): H 8.330 8.330 8.922 -0.592 RESID 18 (C): N 118.100 118.100 115.572 2.528 RESID 18 (C): HA 3.890 3.890 4.197 -0.307 RESID 18 (C): C 177.300 177.300 176.347 0.953 RESID 18 (C): CA 65.900 65.900 61.464 4.436 RESID 18 (C): CB 27.600 27.600 27.914 -0.314 RESID 18 (C): H 8.550 8.550 7.502 1.048 RESID 19 (E): N 117.900 117.900 119.385 -1.485 RESID 19 (E): HA 3.810 3.810 4.036 -0.226 RESID 19 (E): C 177.100 177.100 178.050 -0.950 RESID 19 (E): CA 58.300 58.300 58.735 -0.435 RESID 19 (E): CB 30.000 30.000 29.731 0.269 RESID 19 (E): H 7.540 7.540 7.659 -0.119 RESID 20 (E): N 115.400 115.400 115.131 0.269 RESID 20 (E): HA 4.220 4.220 4.248 -0.028 RESID 20 (E): C 177.100 177.100 177.034 0.066 RESID 20 (E): CA 55.900 55.900 55.911 -0.011 RESID 20 (E): CB 30.600 30.600 29.986 0.614 RESID 20 (E): H 7.190 7.190 7.602 -0.412 RESID 21 (M): N 120.500 120.500 120.483 0.017 RESID 21 (M): HA 4.260 4.260 4.262 -0.002 RESID 21 (M): C 177.800 177.800 176.571 1.229 RESID 21 (M): CA 56.400 56.400 55.992 0.408 RESID 21 (M): CB 33.300 33.300 32.638 0.662 RESID 21 (M): H 6.940 6.940 7.382 -0.442 RESID 22 (K): N 120.500 120.500 122.204 -1.704 RESID 22 (K): HA 3.950 3.950 4.295 -0.345 RESID 22 (K): C 175.400 175.400 175.790 -0.390 RESID 22 (K): CA 57.000 57.000 56.434 0.566 RESID 22 (K): CB 33.600 33.600 32.772 0.828 RESID 22 (K): H 8.760 8.760 8.745 0.015 RESID 23 (Y): N 115.500 115.500 117.655 -2.155 RESID 23 (Y): HA 4.910 4.910 4.639 0.271 RESID 23 (Y): C 173.700 173.700 174.832 -1.132 RESID 23 (Y): CA 55.000 55.000 57.594 -2.594 RESID 23 (Y): CB 41.900 41.900 41.762 0.138 RESID 23 (Y): H 7.260 7.260 7.531 -0.271 RESID 24 (C): N 113.600 113.600 114.718 -1.118 RESID 24 (C): HA 3.700 3.700 4.127 -0.427 RESID 24 (C): C 174.700 174.700 175.603 -0.903 RESID 24 (C): CA 60.400 60.400 59.165 1.235 RESID 24 (C): CB 26.100 26.100 26.796 -0.696 RESID 24 (C): H 8.720 8.720 8.803 -0.083 RESID 25 (K): N 115.800 115.800 120.754 -4.954 RESID 25 (K): HA 3.580 3.580 3.868 -0.288 RESID 25 (K): C 179.800 179.800 178.777 1.023 RESID 25 (K): CA 60.700 60.700 59.716 0.984 RESID 25 (K): CB 33.300 33.300 32.188 1.113 RESID 25 (K): H 8.050 8.050 8.442 -0.392 RESID 26 (K): N 121.000 121.000 118.353 2.647 RESID 26 (K): HA 3.990 3.990 3.867 0.123 RESID 26 (K): C 181.300 181.300 179.382 1.918 RESID 26 (K): CA 59.000 59.000 59.741 -0.741 RESID 26 (K): CB 30.400 30.400 31.741 -1.341 RESID 26 (K): H 10.600 10.600 8.410 2.190 RESID 27 (Q): N 120.500 120.500 118.243 2.257 RESID 27 (Q): HA 3.970 3.970 4.443 -0.473 RESID 27 (Q): C 180.200 180.200 178.530 1.670 RESID 27 (Q): CA 59.300 59.300 59.204 0.096 RESID 27 (Q): CB 32.100 32.100 29.069 3.031 RESID 27 (Q): H 9.890 9.890 7.795 2.095 RESID 28 (C): N 118.800 118.800 119.367 -0.567 RESID 28 (C): HA 4.210 4.210 3.751 0.459 RESID 28 (C): C 176.200 176.200 176.906 -0.706 RESID 28 (C): CA 64.300 64.300 64.622 -0.322 RESID 28 (C): CB 26.800 26.800 27.244 -0.445 RESID 28 (C): H 8.550 8.550 8.459 0.091 RESID 29 (R): N 119.300 119.300 119.442 -0.142 RESID 29 (R): HA 3.870 3.870 3.938 -0.068 RESID 29 (R): C 178.900 178.900 178.728 0.172 RESID 29 (R): CA 59.300 59.300 59.919 -0.619 RESID 29 (R): CB 29.200 29.200 29.947 -0.747 RESID 29 (R): H 8.700 8.700 8.598 0.102 RESID 30 (R): N 119.700 119.700 118.642 1.058 RESID 30 (R): HA 3.890 3.890 4.005 -0.115 RESID 30 (R): C 178.000 178.000 178.502 -0.502 RESID 30 (R): CA 58.200 58.200 59.228 -1.028 RESID 30 (R): CB 29.100 29.100 29.642 -0.542 RESID 30 (R): H 7.810 7.810 7.518 0.292 RESID 31 (L): N 120.600 120.600 120.525 0.075 RESID 31 (L): HA 4.040 4.040 3.611 0.429 RESID 31 (L): C 178.400 178.400 178.131 0.269 RESID 31 (L): CA 58.300 58.300 57.881 0.419 RESID 31 (L): CB 40.200 40.200 40.403 -0.203 RESID 31 (L): H 7.310 7.310 7.921 -0.611 RESID 32 (G): N 105.200 105.200 105.697 -0.497 RESID 32 (G): C 175.600 175.600 176.066 -0.466 RESID 32 (G): CA 48.400 48.400 47.279 1.121 RESID 32 (G): H 7.960 7.960 8.342 -0.382 RESID 33 (H): N 120.500 120.500 121.932 -1.432 RESID 33 (H): HA 4.230 4.230 4.204 0.026 RESID 33 (H): C 179.400 179.400 178.164 1.236 RESID 33 (H): CA 59.600 59.600 60.266 -0.666 RESID 33 (H): CB 30.600 30.600 30.078 0.521 RESID 33 (H): H 8.340 8.340 8.607 -0.267 RESID 34 (R): N 121.900 121.900 119.107 2.793 RESID 34 (R): HA 3.870 3.870 4.034 -0.164 RESID 34 (R): C 179.600 179.600 178.539 1.061 RESID 34 (R): CA 59.500 59.500 59.267 0.233 RESID 34 (R): CB 30.100 30.100 29.960 0.140 RESID 34 (R): H 8.680 8.680 8.536 0.144 RESID 35 (V): N 118.500 118.500 120.893 -2.393 RESID 35 (V): HA 3.410 3.410 3.374 0.036 RESID 35 (V): C 177.600 177.600 177.759 -0.159 RESID 35 (V): CA 67.800 67.800 66.475 1.325 RESID 35 (V): CB 31.300 31.300 31.502 -0.202 RESID 35 (V): H 8.500 8.500 8.135 0.365 RESID 36 (L): N 118.300 118.300 119.330 -1.030 RESID 36 (L): HA 3.900 3.900 3.796 0.104 RESID 36 (L): C 179.600 179.600 179.203 0.397 RESID 36 (L): CA 58.000 58.000 57.844 0.156 RESID 36 (L): CB 41.400 41.400 40.890 0.510 RESID 36 (L): H 7.890 7.890 8.636 -0.746 RESID 37 (G): N 104.900 104.900 104.904 -0.004 RESID 37 (G): C 175.700 175.700 175.474 0.226 RESID 37 (G): CA 46.700 46.700 46.578 0.122 RESID 37 (G): H 7.760 7.760 7.508 0.252 RESID 38 (L): N 120.500 120.500 120.129 0.371 RESID 38 (L): HA 3.590 3.590 3.641 -0.051 RESID 38 (L): C 176.900 176.900 178.103 -1.203 RESID 38 (L): CA 56.500 56.500 56.115 0.385 RESID 38 (L): CB 41.600 41.600 42.325 -0.725 RESID 38 (L): H 7.720 7.720 7.514 0.206 RESID 39 (I): N 108.700 108.700 115.998 -7.298 RESID 39 (I): HA 4.190 4.190 4.025 0.165 RESID 39 (I): C 178.100 178.100 177.093 1.007 RESID 39 (I): CA 62.700 62.700 63.464 -0.764 RESID 39 (I): CB 38.500 38.500 37.980 0.520 RESID 39 (I): H 7.540 7.540 7.307 0.233 RESID 40 (K): N 122.800 122.800 122.439 0.361 RESID 40 (K): HA 4.430 4.430 4.197 0.233 RESID 40 (K): CA 60.700 60.700 59.685 1.015 RESID 40 (K): CB 29.400 29.400 29.393 0.007 RESID 40 (K): H 7.600 7.600 8.361 -0.761 RESID 41 (P): HA 4.430 4.430 4.347 0.083 RESID 41 (P): C 178.700 178.700 179.206 -0.506 RESID 41 (P): CA 65.500 65.500 65.525 -0.025 RESID 41 (P): CB 31.600 31.600 31.297 0.303 RESID 42 (L): N 114.400 114.400 119.285 -4.885 RESID 42 (L): HA 4.060 4.060 4.021 0.039 RESID 42 (L): C 178.800 178.800 178.996 -0.196 RESID 42 (L): CA 57.100 57.100 57.797 -0.697 RESID 42 (L): CB 40.300 40.300 41.078 -0.778 RESID 42 (L): H 7.200 7.200 7.813 -0.613 RESID 43 (E): N 119.200 119.200 118.833 0.367 RESID 43 (E): HA 3.920 3.920 3.935 -0.015 RESID 43 (E): C 179.100 179.100 178.889 0.211 RESID 43 (E): CA 59.500 59.500 59.559 -0.059 RESID 43 (E): CB 30.100 30.100 29.280 0.820 RESID 43 (E): H 8.120 8.120 8.003 0.117 RESID 44 (M): N 116.500 116.500 115.649 0.851 RESID 44 (M): HA 4.310 4.310 4.269 0.041 RESID 44 (M): C 177.900 177.900 177.605 0.295 RESID 44 (M): CA 57.600 57.600 57.666 -0.067 RESID 44 (M): CB 32.500 32.500 32.931 -0.431 RESID 44 (M): H 7.600 7.600 7.764 -0.164 RESID 45 (L): N 119.900 119.900 118.435 1.465 RESID 45 (L): HA 4.150 4.150 4.228 -0.078 RESID 45 (L): C 178.000 178.000 179.094 -1.094 RESID 45 (L): CA 56.600 56.600 58.421 -1.821 RESID 45 (L): CB 42.000 42.000 42.492 -0.492 RESID 45 (L): H 7.620 7.620 7.917 -0.297 RESID 46 (Q): N 118.300 118.300 117.894 0.406 RESID 46 (Q): HA 4.020 4.020 4.244 -0.224 RESID 46 (Q): C 176.500 176.500 177.401 -0.901 RESID 46 (Q): CA 57.700 57.700 57.613 0.087 RESID 46 (Q): CB 29.500 29.500 28.333 1.167 RESID 46 (Q): H 7.950 7.950 8.589 -0.639 RESID 47 (D): N 119.000 119.000 120.100 -1.100 RESID 47 (D): HA 4.570 4.570 4.502 0.068 RESID 47 (D): C 176.900 176.900 178.035 -1.135 RESID 47 (D): CA 55.300 55.300 56.157 -0.857 RESID 47 (D): CB 41.300 41.300 41.243 0.057 RESID 47 (D): H 7.890 7.890 7.704 0.186 RESID 48 (Q): N 119.500 119.500 117.983 1.517 RESID 48 (Q): HA 4.230 4.230 4.258 -0.028 RESID 48 (Q): C 177.200 177.200 177.310 -0.110 RESID 48 (Q): CA 56.700 56.700 56.736 -0.036 RESID 48 (Q): CB 29.300 29.300 28.903 0.397 RESID 48 (Q): H 8.080 8.080 7.800 0.280 RESID 49 (G): N 108.100 108.100 108.376 -0.276 RESID 49 (G): C 174.300 174.300 174.951 -0.651 RESID 49 (G): CA 46.000 46.000 44.942 1.058 RESID 49 (G): H 8.270 8.270 8.017 0.253 RESID 50 (K): N 120.200 120.200 121.277 -1.077 RESID 50 (K): HA 4.320 4.320 4.139 0.181 RESID 50 (K): C 176.400 176.400 177.113 -0.713 RESID 50 (K): CA 56.500 56.500 57.042 -0.542 RESID 50 (K): CB 32.900 32.900 32.792 0.108 RESID 50 (K): H 8.130 8.130 8.430 -0.300 RESID 51 (R): N 121.300 121.300 119.699 1.601 RESID 51 (R): HA 4.460 4.460 4.561 -0.101 RESID 51 (R): C 176.100 176.100 174.249 1.851 RESID 51 (R): CA 56.000 56.000 55.535 0.465 RESID 51 (R): CB 31.200 31.200 32.914 -1.714 RESID 51 (R): H 8.260 8.260 7.858 0.402 RESID 52 (S): N 116.900 116.900 117.257 -0.357 RESID 52 (S): HA 4.550 4.550 4.562 -0.012 RESID 52 (S): C 173.900 173.900 173.087 0.813 RESID 52 (S): CA 57.800 57.800 58.255 -0.455 RESID 52 (S): CB 64.300 64.300 63.727 0.573 RESID 52 (S): H 8.150 8.150 8.468 -0.318 RESID 53 (V): N 124.300 124.300 125.895 -1.595 RESID 53 (V): HA 4.290 4.290 4.106 0.184 RESID 53 (V): CA 60.400 60.400 61.047 -0.647 RESID 53 (V): CB 32.500 32.500 32.753 -0.253 RESID 53 (V): H 8.420 8.420 8.265 0.155 RESID 54 (P): HA 4.490 4.490 4.591 -0.101 RESID 54 (P): C 176.600 176.600 176.270 0.330 RESID 54 (P): CA 62.500 62.500 61.913 0.587 RESID 54 (P): CB 32.600 32.600 30.550 2.050 RESID 55 (S): N 119.500 119.500 117.626 1.874 RESID 55 (S): HA 4.370 4.370 4.287 0.083 RESID 55 (S): C 175.500 175.500 175.998 -0.498 RESID 55 (S): CA 58.200 58.200 58.201 -0.001 RESID 55 (S): CB 64.200 64.200 64.885 -0.685 RESID 55 (S): H 8.970 8.970 7.901 1.069 RESID 56 (E): N 123.000 123.000 124.447 -1.447 RESID 56 (E): HA 4.140 4.140 3.997 0.143 RESID 56 (E): C 179.300 179.300 178.655 0.645 RESID 56 (E): CA 59.700 59.700 59.645 0.056 RESID 56 (E): CB 29.200 29.200 29.644 -0.444 RESID 56 (E): H 9.030 9.030 8.971 0.059 RESID 57 (K): N 118.900 118.900 117.974 0.926 RESID 57 (K): HA 4.000 4.000 4.110 -0.110 RESID 57 (K): C 179.400 179.400 178.215 1.185 RESID 57 (K): CA 59.600 59.600 58.808 0.792 RESID 57 (K): CB 32.700 32.700 32.043 0.657 RESID 57 (K): H 8.150 8.150 8.302 -0.152 RESID 58 (L): N 122.800 122.800 121.338 1.462 RESID 58 (L): HA 4.100 4.100 4.086 0.014 RESID 58 (L): C 178.200 178.200 178.462 -0.262 RESID 58 (L): CA 58.300 58.300 58.024 0.276 RESID 58 (L): CB 40.500 40.500 41.329 -0.829 RESID 58 (L): H 8.420 8.420 8.002 0.418 RESID 59 (T): N 117.800 117.800 113.991 3.809 RESID 59 (T): HA 3.730 3.730 4.025 -0.295 RESID 59 (T): C 176.800 176.800 176.827 -0.027 RESID 59 (T): CA 67.500 67.500 67.003 0.497 RESID 59 (T): CB 68.400 68.400 68.178 0.222 RESID 59 (T): H 8.600 8.600 8.346 0.254 RESID 60 (T): N 118.300 118.300 117.384 0.916 RESID 60 (T): HA 3.980 3.980 4.023 -0.043 RESID 60 (T): C 176.400 176.400 175.965 0.435 RESID 60 (T): CA 66.900 66.900 66.559 0.341 RESID 60 (T): CB 68.400 68.400 68.540 -0.139 RESID 60 (T): H 8.390 8.390 7.651 0.739 RESID 61 (A): N 124.900 124.900 124.648 0.252 RESID 61 (A): HA 4.120 4.120 4.079 0.041 RESID 61 (A): C 180.000 180.000 179.532 0.468 RESID 61 (A): CA 55.800 55.800 55.330 0.470 RESID 61 (A): CB 18.800 18.800 18.363 0.437 RESID 61 (A): H 8.090 8.090 7.721 0.369 RESID 62 (M): N 118.300 118.300 117.679 0.621 RESID 62 (M): HA 4.110 4.110 4.230 -0.120 RESID 62 (M): C 178.300 178.300 178.728 -0.428 RESID 62 (M): CA 59.600 59.600 59.746 -0.146 RESID 62 (M): CB 32.500 32.500 32.237 0.263 RESID 62 (M): H 8.820 8.820 8.657 0.163 RESID 63 (N): N 119.500 119.500 118.531 0.969 RESID 63 (N): HA 4.580 4.580 4.498 0.082 RESID 63 (N): C 179.000 179.000 177.837 1.163 RESID 63 (N): CA 56.300 56.300 56.829 -0.529 RESID 63 (N): CB 37.700 37.700 38.385 -0.685 RESID 63 (N): H 8.320 8.320 8.777 -0.457 RESID 64 (R): N 122.500 122.500 119.791 2.709 RESID 64 (R): HA 4.190 4.190 4.088 0.102 RESID 64 (R): C 179.300 179.300 178.672 0.628 RESID 64 (R): CA 59.700 59.700 59.554 0.146 RESID 64 (R): CB 30.700 30.700 29.968 0.733 RESID 64 (R): H 8.560 8.560 8.153 0.407 RESID 65 (F): N 123.100 123.100 122.417 0.683 RESID 65 (F): HA 4.470 4.470 4.324 0.146 RESID 65 (F): C 176.400 176.400 176.961 -0.561 RESID 65 (F): CA 60.600 60.600 59.463 1.137 RESID 65 (F): CB 39.400 39.400 38.987 0.413 RESID 65 (F): H 8.560 8.560 8.778 -0.218 RESID 66 (K): N 119.800 119.800 119.630 0.170 RESID 66 (K): HA 3.620 3.620 3.805 -0.185 RESID 66 (K): C 177.600 177.600 178.811 -1.211 RESID 66 (K): CA 60.700 60.700 59.659 1.041 RESID 66 (K): CB 32.500 32.500 32.344 0.156 RESID 66 (K): H 8.610 8.610 8.891 -0.281 RESID 67 (A): N 119.000 119.000 121.926 -2.926 RESID 67 (A): HA 4.230 4.230 4.052 0.178 RESID 67 (A): C 180.400 180.400 179.010 1.390 RESID 67 (A): CA 55.000 55.000 54.752 0.248 RESID 67 (A): CB 18.000 18.000 18.631 -0.631 RESID 67 (A): H 8.000 8.000 8.263 -0.263 RESID 68 (A): N 122.200 122.200 121.855 0.345 RESID 68 (A): HA 4.190 4.190 4.092 0.098 RESID 68 (A): C 179.800 179.800 179.814 -0.014 RESID 68 (A): CA 55.200 55.200 54.855 0.345 RESID 68 (A): CB 17.800 17.800 18.311 -0.510 RESID 68 (A): H 7.950 7.950 8.441 -0.491 RESID 69 (L): N 118.900 118.900 119.067 -0.167 RESID 69 (L): HA 3.850 3.850 3.822 0.028 RESID 69 (L): C 179.200 179.200 178.933 0.267 RESID 69 (L): CA 57.500 57.500 58.247 -0.747 RESID 69 (L): CB 41.400 41.400 41.640 -0.240 RESID 69 (L): H 8.020 8.020 8.423 -0.403 RESID 70 (E): N 120.500 120.500 118.158 2.342 RESID 70 (E): HA 3.940 3.940 3.840 0.100 RESID 70 (E): C 180.500 180.500 178.932 1.568 RESID 70 (E): CA 59.900 59.900 59.826 0.074 RESID 70 (E): CB 29.200 29.200 28.977 0.223 RESID 70 (E): H 8.590 8.590 7.816 0.774 RESID 71 (E): N 122.200 122.200 118.748 3.452 RESID 71 (E): HA 4.070 4.070 4.085 -0.015 RESID 71 (E): C 179.600 179.600 178.698 0.902 RESID 71 (E): CA 59.400 59.400 59.045 0.355 RESID 71 (E): CB 29.400 29.400 28.453 0.947 RESID 71 (E): H 8.300 8.300 7.575 0.725 RESID 72 (A): N 122.800 122.800 122.928 -0.128 RESID 72 (A): HA 3.890 3.890 4.053 -0.163 RESID 72 (A): C 178.500 178.500 179.955 -1.455 RESID 72 (A): CA 55.700 55.700 55.129 0.571 RESID 72 (A): CB 17.200 17.200 18.085 -0.885 RESID 72 (A): H 8.330 8.330 7.951 0.379 RESID 73 (N): N 115.700 115.700 117.406 -1.706 RESID 73 (N): HA 4.450 4.450 4.362 0.088 RESID 73 (N): C 177.600 177.600 178.013 -0.413 RESID 73 (N): CA 56.300 56.300 55.904 0.396 RESID 73 (N): CB 38.900 38.900 38.155 0.745 RESID 73 (N): H 8.460 8.460 8.618 -0.158 RESID 74 (G): N 105.500 105.500 107.580 -2.080 RESID 74 (G): C 177.100 177.100 175.867 1.233 RESID 74 (G): CA 47.000 47.000 46.910 0.090 RESID 74 (G): H 8.070 8.070 8.525 -0.455 RESID 75 (E): N 123.500 123.500 122.815 0.685 RESID 75 (E): HA 4.110 4.110 3.876 0.234 RESID 75 (E): C 178.500 178.500 179.028 -0.528 RESID 75 (E): CA 58.700 58.700 58.678 0.022 RESID 75 (E): CB 29.900 29.900 29.026 0.874 RESID 75 (E): H 8.110 8.110 8.358 -0.248 RESID 76 (I): N 120.300 120.300 118.869 1.431 RESID 76 (I): HA 3.820 3.820 4.005 -0.185 RESID 76 (I): C 178.300 178.300 177.036 1.264 RESID 76 (I): CA 65.500 65.500 64.486 1.014 RESID 76 (I): CB 37.900 37.900 38.208 -0.308 RESID 76 (I): H 8.330 8.330 8.305 0.025 RESID 77 (E): N 119.400 119.400 118.507 0.893 RESID 77 (E): HA 3.920 3.920 4.021 -0.101 RESID 77 (E): C 180.200 180.200 179.081 1.119 RESID 77 (E): CA 59.700 59.700 58.764 0.936 RESID 77 (E): CB 29.300 29.300 29.673 -0.373 RESID 77 (E): H 7.860 7.860 7.844 0.016 RESID 78 (K): N 121.600 121.600 119.484 2.116 RESID 78 (K): HA 3.900 3.900 4.071 -0.171 RESID 78 (K): C 179.200 179.200 177.393 1.807 RESID 78 (K): CA 59.900 59.900 58.307 1.593 RESID 78 (K): CB 32.300 32.300 32.186 0.114 RESID 78 (K): H 7.760 7.760 8.373 -0.613 RESID 79 (F): N 115.900 115.900 115.955 -0.055 RESID 79 (F): HA 4.680 4.680 4.631 0.049 RESID 79 (F): C 174.100 174.100 175.920 -1.820 RESID 79 (F): CA 58.200 58.200 56.648 1.552 RESID 79 (F): CB 36.900 36.900 38.829 -1.929 RESID 79 (F): H 8.170 8.170 7.448 0.722 RESID 80 (S): N 113.300 113.300 114.716 -1.416 RESID 80 (S): HA 4.500 4.500 4.283 0.217 RESID 80 (S): C 173.700 173.700 174.971 -1.271 RESID 80 (S): CA 60.500 60.500 59.908 0.592 RESID 80 (S): CB 63.400 63.400 63.995 -0.595 RESID 80 (S): H 7.700 7.700 7.447 0.253 RESID 81 (N): N 119.500 119.500 120.950 -1.450 RESID 81 (N): HA 4.970 4.970 4.721 0.249 RESID 81 (N): CA 52.100 52.100 52.956 -0.856 RESID 81 (N): CB 40.300 40.300 38.951 1.349 RESID 81 (N): H 7.290 7.290 8.123 -0.833 RESID 82 (R): N 127.400 127.400 124.791 2.609 RESID 82 (R): HA 3.590 3.590 2.904 0.686 RESID 82 (R): C 177.700 177.700 177.103 0.597 RESID 82 (R): CA 59.800 59.800 59.437 0.363 RESID 82 (R): CB 30.100 30.100 29.100 1.000 RESID 82 (R): H 9.050 9.050 8.648 0.402 RESID 83 (S): N 114.600 114.600 114.947 -0.347 RESID 83 (S): HA 3.930 3.930 4.251 -0.321 RESID 83 (S): C 177.100 177.100 176.596 0.504 RESID 83 (S): CA 62.200 62.200 61.812 0.388 RESID 83 (S): CB 62.000 62.000 62.330 -0.330 RESID 83 (S): H 8.390 8.390 8.454 -0.064 RESID 84 (N): N 119.700 119.700 119.774 -0.074 RESID 84 (N): HA 4.600 4.600 4.599 0.001 RESID 84 (N): C 179.100 179.100 177.313 1.787 RESID 84 (N): CA 55.400 55.400 55.758 -0.358 RESID 84 (N): CB 37.600 37.600 38.301 -0.701 RESID 84 (N): H 7.980 7.980 7.713 0.267 RESID 85 (I): N 122.100 122.100 121.282 0.818 RESID 85 (I): HA 3.820 3.820 4.094 -0.274 RESID 85 (I): C 176.900 176.900 177.482 -0.582 RESID 85 (I): CA 64.700 64.700 64.331 0.369 RESID 85 (I): CB 37.400 37.400 37.060 0.340 RESID 85 (I): H 7.760 7.760 7.425 0.335 RESID 86 (C): N 119.200 119.200 117.628 1.572 RESID 86 (C): HA 3.940 3.940 3.809 0.131 RESID 86 (C): C 177.400 177.400 177.101 0.299 RESID 86 (C): CA 63.800 63.800 63.235 0.565 RESID 86 (C): CB 26.900 26.900 26.383 0.517 RESID 86 (C): H 8.330 8.330 8.192 0.138 RESID 87 (R): N 119.200 119.200 120.547 -1.347 RESID 87 (R): HA 4.020 4.020 4.224 -0.204 RESID 87 (R): C 178.500 178.500 177.932 0.568 RESID 87 (R): CA 59.500 59.500 58.559 0.941 RESID 87 (R): CB 30.300 30.300 29.314 0.987 RESID 87 (R): H 7.900 7.900 7.868 0.032 RESID 88 (F): N 120.300 120.300 121.390 -1.090 RESID 88 (F): HA 4.220 4.220 4.624 -0.404 RESID 88 (F): C 177.200 177.200 176.299 0.901 RESID 88 (F): CA 61.500 61.500 59.083 2.417 RESID 88 (F): CB 39.800 39.800 39.811 -0.011 RESID 88 (F): H 7.760 7.760 8.119 -0.359 RESID 89 (L): N 117.900 117.900 119.001 -1.101 RESID 89 (L): HA 3.640 3.640 2.985 0.655 RESID 89 (L): C 178.700 178.700 178.158 0.542 RESID 89 (L): CA 57.400 57.400 57.559 -0.159 RESID 89 (L): CB 41.600 41.600 40.533 1.067 RESID 89 (L): H 8.590 8.590 8.163 0.427 RESID 90 (T): N 112.000 112.000 110.988 1.012 RESID 90 (T): HA 3.980 3.980 4.246 -0.266 RESID 90 (T): C 174.900 174.900 175.696 -0.796 RESID 90 (T): CA 65.200 65.200 64.358 0.842 RESID 90 (T): CB 69.300 69.300 69.509 -0.209 RESID 90 (T): H 7.690 7.690 7.432 0.258 RESID 91 (A): N 122.400 122.400 123.537 -1.137 RESID 91 (A): HA 4.270 4.270 4.332 -0.062 RESID 91 (A): C 177.500 177.500 177.432 0.068 RESID 91 (A): CA 53.000 53.000 52.386 0.614 RESID 91 (A): CB 20.000 20.000 19.536 0.464 RESID 91 (A): H 7.220 7.220 7.440 -0.220 RESID 92 (S): N 112.900 112.900 113.490 -0.590 RESID 92 (S): HA 4.130 4.130 4.237 -0.107 RESID 92 (S): CA 57.600 57.600 58.871 -1.271 RESID 92 (S): CB 64.000 64.000 62.043 1.957 RESID 92 (S): H 7.510 7.510 8.237 -0.727 RESID 93 (Q): N 125.700 125.700 121.950 3.750 RESID 93 (Q): HA 4.200 4.200 4.223 -0.023 RESID 93 (Q): C 176.700 176.700 176.308 0.392 RESID 93 (Q): CA 57.700 57.700 58.599 -0.899 RESID 93 (Q): CB 29.000 29.000 29.067 -0.067 RESID 93 (Q): H 8.710 8.710 8.395 0.315 RESID 94 (D): N 116.400 116.400 115.599 0.801 RESID 94 (D): HA 4.560 4.560 4.820 -0.260 RESID 94 (D): CA 54.000 54.000 53.911 0.089 RESID 94 (D): CB 41.700 41.700 42.510 -0.810 RESID 94 (D): H 7.800 7.800 8.606 -0.806 RESID 95 (K): N 114.300 114.300 115.279 -0.979 RESID 95 (K): H 8.290 8.290 8.782 -0.492 RESID 96 (I): HA 4.320 4.320 4.443 -0.123 RESID 96 (I): C 177.000 177.000 177.078 -0.078 RESID 96 (I): CA 60.800 60.800 59.903 0.897 RESID 96 (I): CB 38.100 38.100 39.745 -1.645 RESID 97 (L): N 131.100 131.100 126.337 4.763 RESID 97 (L): HA 3.120 3.120 3.796 -0.676 RESID 97 (L): C 177.200 177.200 177.480 -0.280 RESID 97 (L): CA 58.000 58.000 58.485 -0.485 RESID 97 (L): CB 42.900 42.900 42.068 0.832 RESID 97 (L): H 8.620 8.620 8.915 -0.295 RESID 98 (F): N 113.600 113.600 110.881 2.719 RESID 98 (F): HA 5.100 5.100 4.727 0.373 RESID 98 (F): C 175.400 175.400 175.363 0.037 RESID 98 (F): CA 55.700 55.700 55.240 0.460 RESID 98 (F): CB 37.600 37.600 37.050 0.550 RESID 98 (F): H 8.450 8.450 8.155 0.295 RESID 99 (K): N 119.500 119.500 123.789 -4.289 RESID 99 (K): HA 3.880 3.880 3.891 -0.011 RESID 99 (K): C 178.900 178.900 177.948 0.952 RESID 99 (K): CA 61.100 61.100 60.192 0.908 RESID 99 (K): CB 33.500 33.500 32.385 1.115 RESID 99 (K): H 6.790 6.790 7.280 -0.490 RESID 100 (D): N 117.800 117.800 119.751 -1.951 RESID 100 (D): HA 4.610 4.610 4.428 0.182 RESID 100 (D): C 179.000 179.000 178.944 0.056 RESID 100 (D): CA 57.800 57.800 57.547 0.253 RESID 100 (D): CB 40.400 40.400 39.858 0.542 RESID 100 (D): H 8.520 8.520 8.672 -0.152 RESID 101 (V): N 122.600 122.600 119.168 3.432 RESID 101 (V): HA 3.860 3.860 3.755 0.105 RESID 101 (V): C 177.100 177.100 178.032 -0.932 RESID 101 (V): CA 65.700 65.700 66.854 -1.154 RESID 101 (V): CB 32.300 32.300 31.827 0.473 RESID 101 (V): H 8.210 8.210 7.797 0.413 RESID 102 (N): N 121.000 121.000 117.564 3.436 RESID 102 (N): HA 4.560 4.560 4.826 -0.266 RESID 102 (N): C 178.500 178.500 177.818 0.682 RESID 102 (N): CA 56.200 56.200 56.468 -0.268 RESID 102 (N): CB 37.900 37.900 38.251 -0.351 RESID 102 (N): H 9.060 9.060 8.543 0.517 RESID 103 (R): N 120.700 120.700 119.565 1.135 RESID 103 (R): HA 4.160 4.160 4.180 -0.020 RESID 103 (R): C 177.900 177.900 178.133 -0.233 RESID 103 (R): CA 59.100 59.100 59.393 -0.293 RESID 103 (R): CB 29.900 29.900 30.689 -0.789 RESID 103 (R): H 7.640 7.640 7.934 -0.294 RESID 104 (K): N 119.700 119.700 120.797 -1.097 RESID 104 (K): HA 4.190 4.190 4.279 -0.089 RESID 104 (K): C 179.300 179.300 178.737 0.563 RESID 104 (K): CA 60.100 60.100 59.241 0.859 RESID 104 (K): CB 32.500 32.500 32.669 -0.169 RESID 104 (K): H 7.960 7.960 8.255 -0.295 RESID 105 (L): N 118.200 118.200 121.014 -2.814 RESID 105 (L): HA 4.040 4.040 4.205 -0.165 RESID 105 (L): C 178.400 178.400 178.677 -0.277 RESID 105 (L): CA 58.500 58.500 58.227 0.273 RESID 105 (L): CB 42.500 42.500 41.868 0.632 RESID 105 (L): H 8.990 8.990 9.045 -0.055 RESID 106 (S): N 111.700 111.700 114.218 -2.518 RESID 106 (S): HA 3.870 3.870 4.443 -0.573 RESID 106 (S): C 177.500 177.500 176.537 0.963 RESID 106 (S): CA 61.400 61.400 62.008 -0.608 RESID 106 (S): CB 62.600 62.600 62.763 -0.163 RESID 106 (S): H 7.980 7.980 7.912 0.068 RESID 107 (D): N 122.000 122.000 122.235 -0.235 RESID 107 (D): HA 4.440 4.440 4.359 0.081 RESID 107 (D): C 179.700 179.700 178.634 1.066 RESID 107 (D): CA 57.900 57.900 57.385 0.515 RESID 107 (D): CB 40.600 40.600 40.999 -0.399 RESID 107 (D): H 8.500 8.500 7.660 0.840 RESID 108 (V): N 119.200 119.200 118.992 0.208 RESID 108 (V): HA 4.010 4.010 3.683 0.327 RESID 108 (V): C 178.400 178.400 177.466 0.934 RESID 108 (V): CA 65.600 65.600 66.096 -0.496 RESID 108 (V): CB 31.500 31.500 31.445 0.055 RESID 108 (V): H 8.830 8.830 7.802 1.028 RESID 109 (W): N 121.900 121.900 121.723 0.177 RESID 109 (W): HA 4.270 4.270 3.949 0.321 RESID 109 (W): C 178.000 178.000 177.646 0.354 RESID 109 (W): CA 60.100 60.100 59.931 0.169 RESID 109 (W): CB 29.700 29.700 29.463 0.237 RESID 109 (W): H 8.710 8.710 7.880 0.830 RESID 110 (K): N 119.500 119.500 118.538 0.962 RESID 110 (K): HA 3.630 3.630 3.729 -0.099 RESID 110 (K): C 178.000 178.000 179.140 -1.140 RESID 110 (K): CA 60.500 60.500 59.804 0.696 RESID 110 (K): CB 32.200 32.200 32.047 0.153 RESID 110 (K): H 8.010 8.010 7.791 0.219 RESID 111 (E): N 116.700 116.700 118.106 -1.406 RESID 111 (E): HA 4.010 4.010 4.114 -0.104 RESID 111 (E): C 178.400 178.400 178.575 -0.175 RESID 111 (E): CA 58.800 58.800 58.154 0.646 RESID 111 (E): CB 30.400 30.400 30.054 0.346 RESID 111 (E): H 7.000 7.000 7.681 -0.681 RESID 112 (L): N 119.000 119.000 121.395 -2.395 RESID 112 (L): HA 3.740 3.740 4.156 -0.416 RESID 112 (L): C 177.600 177.600 177.680 -0.080 RESID 112 (L): CA 57.800 57.800 57.156 0.644 RESID 112 (L): CB 42.200 42.200 41.937 0.263 RESID 112 (L): H 8.380 8.380 8.211 0.169 RESID 113 (S): N 113.100 113.100 115.055 -1.955 RESID 113 (S): HA 3.190 3.190 3.423 -0.233 RESID 113 (S): C 176.300 176.300 175.959 0.341 RESID 113 (S): CA 61.600 61.600 61.102 0.498 RESID 113 (S): CB 61.800 61.800 61.812 -0.012 RESID 113 (S): H 8.490 8.490 8.042 0.448 RESID 114 (L): N 121.500 121.500 120.900 0.600 RESID 114 (L): HA 4.020 4.020 4.062 -0.042 RESID 114 (L): C 179.100 179.100 177.388 1.712 RESID 114 (L): CA 58.000 58.000 57.123 0.877 RESID 114 (L): CB 41.800 41.800 40.652 1.148 RESID 114 (L): H 6.810 6.810 7.092 -0.282 RESID 115 (L): N 118.200 118.200 118.647 -0.447 RESID 115 (L): HA 4.060 4.060 4.032 0.028 RESID 115 (L): C 179.600 179.600 178.902 0.698 RESID 115 (L): CA 57.700 57.700 57.067 0.633 RESID 115 (L): CB 43.100 43.100 42.017 1.083 RESID 115 (L): H 7.270 7.270 7.068 0.202 RESID 116 (L): N 118.700 118.700 120.567 -1.867 RESID 116 (L): HA 3.850 3.850 3.780 0.070 RESID 116 (L): C 179.300 179.300 178.990 0.310 RESID 116 (L): CA 57.600 57.600 58.316 -0.717 RESID 116 (L): CB 41.400 41.400 41.693 -0.293 RESID 116 (L): H 8.440 8.440 8.265 0.175 RESID 117 (Q): N 119.500 119.500 116.190 3.310 RESID 117 (Q): HA 4.340 4.340 4.304 0.036 RESID 117 (Q): C 178.200 178.200 178.212 -0.012 RESID 117 (Q): CA 58.800 58.800 58.359 0.441 RESID 117 (Q): CB 28.800 28.800 28.124 0.676 RESID 117 (Q): H 8.030 8.030 8.121 -0.091 RESID 118 (V): N 117.600 117.600 119.643 -2.043 RESID 118 (V): HA 3.840 3.840 3.867 -0.027 RESID 118 (V): C 177.900 177.900 177.924 -0.024 RESID 118 (V): CA 65.400 65.400 65.064 0.336 RESID 118 (V): CB 32.900 32.900 31.445 1.455 RESID 118 (V): H 8.110 8.110 7.587 0.523 RESID 119 (E): N 116.900 116.900 118.548 -1.648 RESID 119 (E): HA 4.310 4.310 4.122 0.188 RESID 119 (E): C 177.700 177.700 178.529 -0.829 RESID 119 (E): CA 58.400 58.400 58.839 -0.438 RESID 119 (E): CB 30.700 30.700 29.556 1.144 RESID 119 (E): H 8.620 8.620 8.398 0.222 RESID 120 (Q): N 113.300 113.300 116.496 -3.196 RESID 120 (Q): HA 4.450 4.450 4.340 0.110 RESID 120 (Q): C 174.700 174.700 176.412 -1.712 RESID 120 (Q): CA 54.500 54.500 55.897 -1.397 RESID 120 (Q): CB 28.600 28.600 29.808 -1.208 RESID 120 (Q): H 7.350 7.350 8.205 -0.855 RESID 121 (R): N 114.800 114.800 113.974 0.826 RESID 121 (R): HA 4.120 4.120 4.161 -0.041 RESID 121 (R): C 175.600 175.600 175.704 -0.104 RESID 121 (R): CA 56.600 56.600 56.934 -0.334 RESID 121 (R): CB 27.700 27.700 27.140 0.560 RESID 121 (R): H 7.410 7.410 7.655 -0.245 RESID 122 (M): N 120.300 120.300 117.720 2.580 RESID 122 (M): HA 4.600 4.600 4.862 -0.262 RESID 122 (M): CA 53.700 53.700 53.332 0.368 RESID 122 (M): CB 34.700 34.700 32.838 1.862 RESID 122 (M): H 7.760 7.760 7.506 0.254 RESID 123 (P): HA 4.480 4.480 4.561 -0.081 RESID 123 (P): C 176.300 176.300 175.679 0.621 RESID 123 (P): CA 62.800 62.800 63.424 -0.624 RESID 123 (P): CB 31.300 31.300 31.577 -0.277 RESID 124 (V): N 120.000 120.000 122.293 -2.293 RESID 124 (V): HA 4.080 4.080 4.372 -0.292 RESID 124 (V): C 175.800 175.800 175.164 0.636 RESID 124 (V): CA 61.700 61.700 60.963 0.737 RESID 124 (V): CB 33.100 33.100 34.363 -1.263 RESID 124 (V): H 8.080 8.080 8.278 -0.198 RESID 125 (S): N 121.200 121.200 117.474 3.726 RESID 125 (S): HA 4.800 4.800 4.892 -0.092 RESID 125 (S): CA 56.200 56.200 56.065 0.135 RESID 125 (S): CB 63.700 63.700 64.610 -0.910 RESID 125 (S): H 8.380 8.380 8.165 0.215 RESID 126 (P): HA 4.480 4.480 4.437 0.043 RESID 126 (P): C 177.100 177.100 176.126 0.974 RESID 126 (P): CA 63.400 63.400 63.260 0.140 RESID 126 (P): CB 31.900 31.900 30.026 1.874 RESID 127 (I): N 119.900 119.900 120.474 -0.574 RESID 127 (I): HA 4.140 4.140 4.107 0.033 RESID 127 (I): C 176.300 176.300 177.349 -1.049 RESID 127 (I): CA 61.300 61.300 61.937 -0.637 RESID 127 (I): CB 38.800 38.800 35.365 3.435 RESID 127 (I): H 8.050 8.050 8.779 -0.729 RESID 128 (S): N 119.000 119.000 116.908 2.092 RESID 128 (S): HA 4.400 4.400 4.078 0.322 RESID 128 (S): C 174.600 174.600 175.990 -1.390 RESID 128 (S): CA 58.300 58.300 61.295 -2.995 RESID 128 (S): CB 63.600 63.600 63.423 0.176 RESID 128 (S): H 8.230 8.230 8.870 -0.640 RESID 129 (Q): N 122.600 122.600 117.766 4.834 RESID 129 (Q): HA 4.230 4.230 4.249 -0.019 RESID 129 (Q): C 176.200 176.200 176.790 -0.590 RESID 129 (Q): CA 56.300 56.300 56.805 -0.505 RESID 129 (Q): CB 29.100 29.100 28.953 0.147 RESID 129 (Q): H 8.340 8.340 8.196 0.144 RESID 130 (G): N 109.200 109.200 106.594 2.606 RESID 130 (G): C 175.100 175.100 173.864 1.236 RESID 130 (G): CA 45.200 45.200 44.998 0.202 RESID 130 (G): H 8.150 8.150 8.328 -0.178 RESID 131 (A): N 124.700 124.700 123.740 0.960 RESID 131 (A): HA 4.230 4.230 2.864 1.366 RESID 131 (A): C 178.700 178.700 177.447 1.253 RESID 131 (A): CA 53.800 53.800 51.860 1.940 RESID 131 (A): CB 18.900 18.900 18.666 0.234 RESID 131 (A): H 8.070 8.070 8.179 -0.109 RESID 132 (S): N 113.200 113.200 114.230 -1.030 RESID 132 (S): HA 4.580 4.580 4.330 0.250 RESID 132 (S): C 175.700 175.700 175.883 -0.183 RESID 132 (S): CA 58.500 58.500 58.559 -0.059 RESID 132 (S): CB 63.800 63.800 62.463 1.337 RESID 132 (S): H 8.340 8.340 7.915 0.425 RESID 133 (W): N 122.800 122.800 122.491 0.309 RESID 133 (W): HA 4.530 4.530 4.335 0.195 RESID 133 (W): C 178.200 178.200 177.946 0.254 RESID 133 (W): CA 58.900 58.900 60.087 -1.187 RESID 133 (W): CB 29.200 29.200 27.326 1.874 RESID 133 (W): H 8.380 8.380 7.099 1.281 RESID 134 (A): N 120.600 120.600 121.581 -0.981 RESID 134 (A): HA 4.250 4.250 3.897 0.353 RESID 134 (A): C 180.700 180.700 180.084 0.616 RESID 134 (A): CA 55.700 55.700 55.128 0.572 RESID 134 (A): CB 18.000 18.000 17.642 0.358 RESID 134 (A): H 8.420 8.420 8.362 0.058 RESID 135 (Q): N 118.900 118.900 116.652 2.248 RESID 135 (Q): HA 4.100 4.100 4.025 0.075 RESID 135 (Q): C 179.200 179.200 178.611 0.589 RESID 135 (Q): CA 59.000 59.000 59.200 -0.200 RESID 135 (Q): CB 28.500 28.500 28.694 -0.194 RESID 135 (Q): H 7.860 7.860 7.873 -0.013 RESID 136 (E): N 120.900 120.900 119.074 1.826 RESID 136 (E): HA 3.820 3.820 4.211 -0.391 RESID 136 (E): C 177.800 177.800 178.968 -1.168 RESID 136 (E): CA 59.000 59.000 58.963 0.037 RESID 136 (E): CB 30.000 30.000 29.285 0.715 RESID 136 (E): H 7.720 7.720 7.698 0.022 RESID 137 (D): N 118.200 118.200 120.545 -2.345 RESID 137 (D): HA 4.460 4.460 4.452 0.008 RESID 137 (D): C 178.100 178.100 178.635 -0.535 RESID 137 (D): CA 57.200 57.200 57.562 -0.362 RESID 137 (D): CB 40.100 40.100 40.365 -0.265 RESID 137 (D): H 8.800 8.800 8.588 0.212 RESID 138 (Q): N 116.900 116.900 118.556 -1.656 RESID 138 (Q): HA 3.880 3.880 4.034 -0.154 RESID 138 (Q): C 178.400 178.400 178.378 0.022 RESID 138 (Q): CA 58.900 58.900 58.830 0.070 RESID 138 (Q): CB 28.700 28.700 28.672 0.028 RESID 138 (Q): H 7.510 7.510 7.601 -0.091 RESID 139 (Q): N 119.500 119.500 118.898 0.602 RESID 139 (Q): HA 4.110 4.110 3.998 0.112 RESID 139 (Q): C 178.900 178.900 178.749 0.151 RESID 139 (Q): CA 58.900 58.900 58.930 -0.030 RESID 139 (Q): CB 28.600 28.600 28.422 0.179 RESID 139 (Q): H 7.520 7.520 7.704 -0.184 RESID 140 (D): N 121.700 121.700 118.282 3.418 RESID 140 (D): HA 4.020 4.020 4.577 -0.557 RESID 140 (D): C 177.700 177.700 177.615 0.085 RESID 140 (D): CA 57.300 57.300 56.669 0.631 RESID 140 (D): CB 40.700 40.700 40.749 -0.049 RESID 140 (D): H 9.130 9.130 7.913 1.217 RESID 141 (A): N 121.000 121.000 123.779 -2.779 RESID 141 (A): HA 4.250 4.250 4.192 0.058 RESID 141 (A): C 180.800 180.800 179.308 1.492 RESID 141 (A): CA 55.400 55.400 55.066 0.334 RESID 141 (A): CB 19.500 19.500 18.567 0.933 RESID 141 (A): H 8.720 8.720 7.247 1.473 RESID 142 (D): N 119.100 119.100 117.979 1.121 RESID 142 (D): HA 4.430 4.430 4.322 0.108 RESID 142 (D): C 178.600 178.600 178.448 0.152 RESID 142 (D): CA 57.600 57.600 57.385 0.215 RESID 142 (D): CB 41.300 41.300 40.507 0.793 RESID 142 (D): H 7.850 7.850 8.650 -0.800 RESID 143 (E): N 119.500 119.500 118.067 1.433 RESID 143 (E): HA 4.030 4.030 4.190 -0.160 RESID 143 (E): C 180.100 180.100 178.727 1.373 RESID 143 (E): CA 59.700 59.700 58.697 1.003 RESID 143 (E): CB 29.600 29.600 29.666 -0.066 RESID 143 (E): H 7.860 7.860 7.699 0.161 RESID 144 (D): N 121.000 121.000 121.110 -0.110 RESID 144 (D): HA 4.650 4.650 4.357 0.293 RESID 144 (D): C 179.500 179.500 178.274 1.226 RESID 144 (D): CA 57.500 57.500 57.541 -0.041 RESID 144 (D): CB 41.100 41.100 40.623 0.477 RESID 144 (D): H 8.840 8.840 8.237 0.603 RESID 145 (R): N 121.400 121.400 118.496 2.904 RESID 145 (R): HA 4.130 4.130 4.108 0.022 RESID 145 (R): C 178.700 178.700 179.323 -0.623 RESID 145 (R): CA 59.500 59.500 59.169 0.332 RESID 145 (R): CB 29.600 29.600 29.746 -0.146 RESID 145 (R): H 8.510 8.510 7.995 0.515 RESID 146 (R): N 119.400 119.400 118.846 0.554 RESID 146 (R): HA 4.110 4.110 4.211 -0.101 RESID 146 (R): C 178.400 178.400 178.134 0.266 RESID 146 (R): CA 59.400 59.400 58.487 0.913 RESID 146 (R): CB 30.200 30.200 29.996 0.204 RESID 146 (R): H 7.680 7.680 7.783 -0.103 RESID 147 (A): N 120.300 120.300 123.512 -3.212 RESID 147 (A): HA 4.310 4.310 4.333 -0.023 RESID 147 (A): C 179.500 179.500 179.328 0.172 RESID 147 (A): CA 54.100 54.100 54.898 -0.798 RESID 147 (A): CB 19.100 19.100 18.608 0.492 RESID 147 (A): H 7.840 7.840 7.958 -0.118 RESID 148 (F): N 119.900 119.900 117.683 2.217 RESID 148 (F): HA 4.390 4.390 4.665 -0.275 RESID 148 (F): C 176.900 176.900 176.884 0.016 RESID 148 (F): CA 60.500 60.500 58.468 2.032 RESID 148 (F): CB 39.700 39.700 37.829 1.871 RESID 148 (F): H 8.210 8.210 8.408 -0.198 RESID 149 (Q): N 118.500 118.500 118.296 0.204 RESID 149 (Q): HA 4.130 4.130 3.370 0.760 RESID 149 (Q): C 176.400 176.400 177.771 -1.371 RESID 149 (Q): CA 56.900 56.900 58.438 -1.538 RESID 149 (Q): CB 28.900 28.900 28.648 0.252 RESID 149 (Q): H 7.960 7.960 7.562 0.398 RESID 150 (M): N 118.000 118.000 113.970 4.030 RESID 150 (M): HA 4.360 4.360 4.419 -0.059 RESID 150 (M): C 176.300 176.300 176.434 -0.134 RESID 150 (M): CA 56.000 56.000 55.768 0.232 RESID 150 (M): CB 32.800 32.800 34.656 -1.856 RESID 150 (M): H 7.760 7.760 7.505 0.255 RESID 151 (L): N 121.200 121.200 121.346 -0.146 RESID 151 (L): HA 4.270 4.270 4.447 -0.177 RESID 151 (L): C 177.100 177.100 175.836 1.264 RESID 151 (L): CA 55.400 55.400 54.493 0.907 RESID 151 (L): CB 42.300 42.300 41.978 0.322 RESID 151 (L): H 7.690 7.690 8.365 -0.675 RESID 152 (R): N 121.800 121.800 123.812 -2.012 RESID 152 (R): HA 4.240 4.240 4.465 -0.225 RESID 152 (R): C 176.000 176.000 175.476 0.524 RESID 152 (R): CA 56.200 56.200 56.396 -0.196 RESID 152 (R): CB 30.900 30.900 29.758 1.142 RESID 152 (R): H 8.120 8.120 8.724 -0.604 RESID 153 (R): N 123.100 123.100 117.790 5.310 RESID 153 (R): HA 4.360 4.360 4.575 -0.215 RESID 153 (R): C 174.900 174.900 174.739 0.161 RESID 153 (R): CA 56.000 56.000 55.458 0.542 RESID 153 (R): CB 31.000 31.000 29.799 1.201 RESID 153 (R): H 8.380 8.380 8.084 0.296 N HA C CA CB H RESID 3 (N): 2.398 -0.010 1.363 1.009 0.791 -0.672 RESID 4 (L): -2.677 0.027 -0.507 -0.262 0.204 0.299 RESID 5 (K): 2.772 -0.179 0.125 2.017 0.289 0.138 RESID 6 (H): -1.598 -0.068 0.567 -0.291 0.457 -0.122 RESID 7 (I): -1.048 -0.060 -0.961 0.333 0.756 -0.555 RESID 8 (I): 0.809 0.143 0.185 -0.227 1.087 -0.411 RESID 9 (T): 0.824 -0.096 -0.378 0.758 0.058 0.674 RESID 10 (L): 0.338 -0.058 0.471 1.038 1.094 0.412 RESID 11 (G): -0.328 ----- -1.817 0.416 ----- 0.078 RESID 12 (Q): -0.624 -0.330 0.787 1.768 -0.408 0.422 RESID 13 (V): 0.483 0.163 0.648 -0.271 0.238 0.439 RESID 14 (I): 2.037 -0.247 -0.469 0.698 0.557 -0.056 RESID 15 (H): 0.592 -0.510 -0.858 2.243 -0.198 0.677 RESID 16 (K): -1.958 -0.099 0.341 0.764 0.256 -0.417 RESID 17 (R): -1.496 -0.196 1.938 0.125 0.389 -0.592 RESID 18 (C): 2.528 -0.307 0.953 4.436 -0.314 1.048 RESID 19 (E): -1.485 -0.226 -0.950 -0.435 0.269 -0.119 RESID 20 (E): 0.269 -0.028 0.066 -0.011 0.614 -0.412 RESID 21 (M): 0.017 -0.002 1.229 0.408 0.662 -0.442 RESID 22 (K): -1.704 -0.345 -0.390 0.566 0.828 0.015 RESID 23 (Y): -2.155 0.271 -1.132 -2.594 0.138 -0.271 RESID 24 (C): -1.118 -0.427 -0.903 1.235 -0.696 -0.083 RESID 25 (K): -4.954 -0.288 1.023 0.984 1.113 -0.392 RESID 26 (K): 2.647 0.123 1.918 -0.741 -1.341 2.190 RESID 27 (Q): 2.257 -0.473 1.670 0.096 3.031 2.095 RESID 28 (C): -0.567 0.459 -0.706 -0.322 -0.445 0.091 RESID 29 (R): -0.142 -0.068 0.172 -0.619 -0.747 0.102 RESID 30 (R): 1.058 -0.115 -0.502 -1.028 -0.542 0.292 RESID 31 (L): 0.075 0.429 0.269 0.419 -0.203 -0.611 RESID 32 (G): -0.497 ----- -0.466 1.121 ----- -0.382 RESID 33 (H): -1.432 0.026 1.236 -0.666 0.521 -0.267 RESID 34 (R): 2.793 -0.164 1.061 0.233 0.140 0.144 RESID 35 (V): -2.393 0.036 -0.159 1.325 -0.202 0.365 RESID 36 (L): -1.030 0.104 0.397 0.156 0.510 -0.746 RESID 37 (G): -0.004 ----- 0.226 0.122 ----- 0.252 RESID 38 (L): 0.371 -0.051 -1.203 0.385 -0.725 0.206 RESID 39 (I): -7.298 0.165 1.007 -0.764 0.520 0.233 RESID 40 (K): 0.361 0.233 ----- 1.015 0.007 -0.761 RESID 41 (P): ----- 0.083 -0.506 -0.025 0.303 ----- RESID 42 (L): -4.885 0.039 -0.196 -0.697 -0.778 -0.613 RESID 43 (E): 0.367 -0.015 0.211 -0.059 0.820 0.117 RESID 44 (M): 0.851 0.041 0.295 -0.067 -0.431 -0.164 RESID 45 (L): 1.465 -0.078 -1.094 -1.821 -0.492 -0.297 RESID 46 (Q): 0.406 -0.224 -0.901 0.087 1.167 -0.639 RESID 47 (D): -1.100 0.068 -1.135 -0.857 0.057 0.186 RESID 48 (Q): 1.517 -0.028 -0.110 -0.036 0.397 0.280 RESID 49 (G): -0.276 ----- -0.651 1.058 ----- 0.253 RESID 50 (K): -1.077 0.181 -0.713 -0.542 0.108 -0.300 RESID 51 (R): 1.601 -0.101 1.851 0.465 -1.714 0.402 RESID 52 (S): -0.357 -0.012 0.813 -0.455 0.573 -0.318 RESID 53 (V): -1.595 0.184 ----- -0.647 -0.253 0.155 RESID 54 (P): ----- -0.101 0.330 0.587 2.050 ----- RESID 55 (S): 1.874 0.083 -0.498 -0.001 -0.685 1.069 RESID 56 (E): -1.447 0.143 0.645 0.056 -0.444 0.059 RESID 57 (K): 0.926 -0.110 1.185 0.792 0.657 -0.152 RESID 58 (L): 1.462 0.014 -0.262 0.276 -0.829 0.418 RESID 59 (T): 3.809 -0.295 -0.027 0.497 0.222 0.254 RESID 60 (T): 0.916 -0.043 0.435 0.341 -0.139 0.739 RESID 61 (A): 0.252 0.041 0.468 0.470 0.437 0.369 RESID 62 (M): 0.621 -0.120 -0.428 -0.146 0.263 0.163 RESID 63 (N): 0.969 0.082 1.163 -0.529 -0.685 -0.457 RESID 64 (R): 2.709 0.102 0.628 0.146 0.733 0.407 RESID 65 (F): 0.683 0.146 -0.561 1.137 0.413 -0.218 RESID 66 (K): 0.170 -0.185 -1.211 1.041 0.156 -0.281 RESID 67 (A): -2.926 0.178 1.390 0.248 -0.631 -0.263 RESID 68 (A): 0.345 0.098 -0.014 0.345 -0.510 -0.491 RESID 69 (L): -0.167 0.028 0.267 -0.747 -0.240 -0.403 RESID 70 (E): 2.342 0.100 1.568 0.074 0.223 0.774 RESID 71 (E): 3.452 -0.015 0.902 0.355 0.947 0.725 RESID 72 (A): -0.128 -0.163 -1.455 0.571 -0.885 0.379 RESID 73 (N): -1.706 0.088 -0.413 0.396 0.745 -0.158 RESID 74 (G): -2.080 ----- 1.233 0.090 ----- -0.455 RESID 75 (E): 0.685 0.234 -0.528 0.022 0.874 -0.248 RESID 76 (I): 1.431 -0.185 1.264 1.014 -0.308 0.025 RESID 77 (E): 0.893 -0.101 1.119 0.936 -0.373 0.016 RESID 78 (K): 2.116 -0.171 1.807 1.593 0.114 -0.613 RESID 79 (F): -0.055 0.049 -1.820 1.552 -1.929 0.722 RESID 80 (S): -1.416 0.217 -1.271 0.592 -0.595 0.253 RESID 81 (N): -1.450 0.249 ----- -0.856 1.349 -0.833 RESID 82 (R): 2.609 0.686 0.597 0.363 1.000 0.402 RESID 83 (S): -0.347 -0.321 0.504 0.388 -0.330 -0.064 RESID 84 (N): -0.074 0.001 1.787 -0.358 -0.701 0.267 RESID 85 (I): 0.818 -0.274 -0.582 0.369 0.340 0.335 RESID 86 (C): 1.572 0.131 0.299 0.565 0.517 0.138 RESID 87 (R): -1.347 -0.204 0.568 0.941 0.987 0.032 RESID 88 (F): -1.090 -0.404 0.901 2.417 -0.011 -0.359 RESID 89 (L): -1.101 0.655 0.542 -0.159 1.067 0.427 RESID 90 (T): 1.012 -0.266 -0.796 0.842 -0.209 0.258 RESID 91 (A): -1.137 -0.062 0.068 0.614 0.464 -0.220 RESID 92 (S): -0.590 -0.107 ----- -1.271 1.957 -0.727 RESID 93 (Q): 3.750 -0.023 0.392 -0.899 -0.067 0.315 RESID 94 (D): 0.801 -0.260 ----- 0.089 -0.810 -0.806 RESID 95 (K): -0.979 ----- ----- ----- ----- -0.492 RESID 96 (I): ----- -0.123 -0.078 0.897 -1.645 ----- RESID 97 (L): 4.763 -0.676 -0.280 -0.485 0.832 -0.295 RESID 98 (F): 2.719 0.373 0.037 0.460 0.550 0.295 RESID 99 (K): -4.289 -0.011 0.952 0.908 1.115 -0.490 RESID 100 (D): -1.951 0.182 0.056 0.253 0.542 -0.152 RESID 101 (V): 3.432 0.105 -0.932 -1.154 0.473 0.413 RESID 102 (N): 3.436 -0.266 0.682 -0.268 -0.351 0.517 RESID 103 (R): 1.135 -0.020 -0.233 -0.293 -0.789 -0.294 RESID 104 (K): -1.097 -0.089 0.563 0.859 -0.169 -0.295 RESID 105 (L): -2.814 -0.165 -0.277 0.273 0.632 -0.055 RESID 106 (S): -2.518 -0.573 0.963 -0.608 -0.163 0.068 RESID 107 (D): -0.235 0.081 1.066 0.515 -0.399 0.840 RESID 108 (V): 0.208 0.327 0.934 -0.496 0.055 1.028 RESID 109 (W): 0.177 0.321 0.354 0.169 0.237 0.830 RESID 110 (K): 0.962 -0.099 -1.140 0.696 0.153 0.219 RESID 111 (E): -1.406 -0.104 -0.175 0.646 0.346 -0.681 RESID 112 (L): -2.395 -0.416 -0.080 0.644 0.263 0.169 RESID 113 (S): -1.955 -0.233 0.341 0.498 -0.012 0.448 RESID 114 (L): 0.600 -0.042 1.712 0.877 1.148 -0.282 RESID 115 (L): -0.447 0.028 0.698 0.633 1.083 0.202 RESID 116 (L): -1.867 0.070 0.310 -0.717 -0.293 0.175 RESID 117 (Q): 3.310 0.036 -0.012 0.441 0.676 -0.091 RESID 118 (V): -2.043 -0.027 -0.024 0.336 1.455 0.523 RESID 119 (E): -1.648 0.188 -0.829 -0.438 1.144 0.222 RESID 120 (Q): -3.196 0.110 -1.712 -1.397 -1.208 -0.855 RESID 121 (R): 0.826 -0.041 -0.104 -0.334 0.560 -0.245 RESID 122 (M): 2.580 -0.262 ----- 0.368 1.862 0.254 RESID 123 (P): ----- -0.081 0.621 -0.624 -0.277 ----- RESID 124 (V): -2.293 -0.292 0.636 0.737 -1.263 -0.198 RESID 125 (S): 3.726 -0.092 ----- 0.135 -0.910 0.215 RESID 126 (P): ----- 0.043 0.974 0.140 1.874 ----- RESID 127 (I): -0.574 0.033 -1.049 -0.637 3.435 -0.729 RESID 128 (S): 2.092 0.322 -1.390 -2.995 0.176 -0.640 RESID 129 (Q): 4.834 -0.019 -0.590 -0.505 0.147 0.144 RESID 130 (G): 2.606 ----- 1.236 0.202 ----- -0.178 RESID 131 (A): 0.960 1.366 1.253 1.940 0.234 -0.109 RESID 132 (S): -1.030 0.250 -0.183 -0.059 1.337 0.425 RESID 133 (W): 0.309 0.195 0.254 -1.187 1.874 1.281 RESID 134 (A): -0.981 0.353 0.616 0.572 0.358 0.058 RESID 135 (Q): 2.248 0.075 0.589 -0.200 -0.194 -0.013 RESID 136 (E): 1.826 -0.391 -1.168 0.037 0.715 0.022 RESID 137 (D): -2.345 0.008 -0.535 -0.362 -0.265 0.212 RESID 138 (Q): -1.656 -0.154 0.022 0.070 0.028 -0.091 RESID 139 (Q): 0.602 0.112 0.151 -0.030 0.179 -0.184 RESID 140 (D): 3.418 -0.557 0.085 0.631 -0.049 1.217 RESID 141 (A): -2.779 0.058 1.492 0.334 0.933 1.473 RESID 142 (D): 1.121 0.108 0.152 0.215 0.793 -0.800 RESID 143 (E): 1.433 -0.160 1.373 1.003 -0.066 0.161 RESID 144 (D): -0.110 0.293 1.226 -0.041 0.477 0.603 RESID 145 (R): 2.904 0.022 -0.623 0.332 -0.146 0.515 RESID 146 (R): 0.554 -0.101 0.266 0.913 0.204 -0.103 RESID 147 (A): -3.212 -0.023 0.172 -0.798 0.492 -0.118 RESID 148 (F): 2.217 -0.275 0.016 2.032 1.871 -0.198 RESID 149 (Q): 0.204 0.760 -1.371 -1.538 0.252 0.398 RESID 150 (M): 4.030 -0.059 -0.134 0.232 -1.856 0.255 RESID 151 (L): -0.146 -0.177 1.264 0.907 0.322 -0.675 RESID 152 (R): -2.012 -0.225 0.524 -0.196 1.142 -0.604 RESID 153 (R): 5.310 -0.215 0.161 0.542 1.201 0.296 DATA CS_STAT_INFO N RMS: 2.062 ppm Count: 147 Average Difference: -0.153 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 157 Average Difference: 0.011 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 144 Average Difference: -0.166 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 151 Average Difference: -0.209 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 145 Average Difference: -0.240 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 147 Average Difference: -0.051 +/- 0.530 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.148 -0.148 RESID 2 (E): HA 3.980 3.980 4.038 -0.058 RESID 2 (E): C 178.400 178.400 177.947 0.453 RESID 2 (E): CA 59.400 59.400 59.254 0.146 RESID 2 (E): CB 29.200 29.200 28.987 0.213 RESID 2 (E): H 8.140 8.140 8.858 -0.718 RESID 3 (N): N 117.300 117.300 115.467 1.833 RESID 3 (N): HA 4.640 4.640 4.690 -0.050 RESID 3 (N): C 177.900 177.900 176.682 1.218 RESID 3 (N): CA 55.800 55.800 54.734 1.066 RESID 3 (N): CB 39.000 39.000 38.111 0.889 RESID 3 (N): H 7.960 7.960 8.658 -0.698 RESID 4 (L): N 119.700 119.700 122.396 -2.696 RESID 4 (L): HA 4.030 4.030 3.996 0.034 RESID 4 (L): C 177.900 177.900 178.386 -0.486 RESID 4 (L): CA 58.400 58.400 58.559 -0.159 RESID 4 (L): CB 42.000 42.000 41.790 0.210 RESID 4 (L): H 8.450 8.450 8.086 0.364 RESID 5 (K): N 118.200 118.200 116.863 1.337 RESID 5 (K): HA 3.940 3.940 4.011 -0.071 RESID 5 (K): C 179.200 179.200 179.539 -0.339 RESID 5 (K): CA 60.000 60.000 58.782 1.218 RESID 5 (K): CB 31.900 31.900 31.607 0.293 RESID 5 (K): H 7.940 7.940 7.847 0.093 RESID 6 (H): N 118.400 118.400 119.416 -1.016 RESID 6 (H): HA 4.420 4.420 4.494 -0.074 RESID 6 (H): C 178.200 178.200 177.632 0.568 RESID 6 (H): CA 59.100 59.100 59.236 -0.136 RESID 6 (H): CB 30.900 30.900 30.347 0.553 RESID 6 (H): H 7.710 7.710 7.755 -0.045 RESID 7 (I): N 120.300 120.300 121.209 -0.909 RESID 7 (I): HA 3.440 3.440 3.526 -0.086 RESID 7 (I): C 176.500 176.500 177.369 -0.869 RESID 7 (I): CA 66.000 66.000 65.429 0.571 RESID 7 (I): CB 38.700 38.700 38.028 0.672 RESID 7 (I): H 7.950 7.950 8.252 -0.302 RESID 8 (I): N 120.200 120.200 119.806 0.394 RESID 8 (I): HA 3.580 3.580 3.436 0.144 RESID 8 (I): C 178.000 178.000 177.847 0.153 RESID 8 (I): CA 65.800 65.800 66.063 -0.263 RESID 8 (I): CB 38.600 38.600 37.566 1.034 RESID 8 (I): H 8.450 8.450 8.911 -0.461 RESID 9 (T): N 115.400 115.400 114.592 0.808 RESID 9 (T): HA 3.880 3.880 3.930 -0.050 RESID 9 (T): C 176.300 176.300 176.556 -0.256 RESID 9 (T): CA 66.900 66.900 66.340 0.560 RESID 9 (T): CB 68.800 68.800 68.832 -0.032 RESID 9 (T): H 8.120 8.120 7.403 0.717 RESID 10 (L): N 122.100 122.100 121.631 0.469 RESID 10 (L): HA 4.050 4.050 4.091 -0.041 RESID 10 (L): C 178.800 178.800 178.297 0.503 RESID 10 (L): CA 57.900 57.900 56.731 1.169 RESID 10 (L): CB 42.300 42.300 41.261 1.039 RESID 10 (L): H 7.950 7.950 7.471 0.479 RESID 11 (G): N 105.800 105.800 105.189 0.611 RESID 11 (G): C 174.700 174.700 176.280 -1.580 RESID 11 (G): CA 47.500 47.500 47.104 0.396 RESID 11 (G): H 8.660 8.660 8.555 0.105 RESID 12 (Q): N 119.600 119.600 120.108 -0.508 RESID 12 (Q): HA 3.990 3.990 4.382 -0.392 RESID 12 (Q): C 179.600 179.600 178.719 0.881 RESID 12 (Q): CA 59.300 59.300 57.479 1.821 RESID 12 (Q): CB 27.900 27.900 28.420 -0.520 RESID 12 (Q): H 8.050 8.050 7.579 0.471 RESID 13 (V): N 122.600 122.600 122.054 0.546 RESID 13 (V): HA 3.670 3.670 3.662 0.008 RESID 13 (V): C 178.500 178.500 177.794 0.706 RESID 13 (V): CA 66.700 66.700 66.733 -0.033 RESID 13 (V): CB 31.900 31.900 31.470 0.430 RESID 13 (V): H 8.300 8.300 7.818 0.482 RESID 14 (I): N 121.000 121.000 118.875 2.125 RESID 14 (I): HA 3.470 3.470 3.524 -0.054 RESID 14 (I): C 177.700 177.700 177.351 0.349 RESID 14 (I): CA 65.800 65.800 65.383 0.417 RESID 14 (I): CB 38.400 38.400 37.839 0.561 RESID 14 (I): H 8.480 8.480 8.482 -0.002 RESID 15 (H): N 118.900 118.900 118.377 0.523 RESID 15 (H): HA 3.900 3.900 4.398 -0.498 RESID 15 (H): C 176.200 176.200 177.060 -0.860 RESID 15 (H): CA 61.300 61.300 59.041 2.260 RESID 15 (H): CB 30.000 30.000 30.256 -0.256 RESID 15 (H): H 8.250 8.250 7.613 0.637 RESID 16 (K): N 118.500 118.500 120.490 -1.990 RESID 16 (K): HA 3.670 3.670 3.763 -0.093 RESID 16 (K): C 179.200 179.200 178.909 0.291 RESID 16 (K): CA 59.500 59.500 58.743 0.757 RESID 16 (K): CB 32.500 32.500 32.220 0.280 RESID 16 (K): H 7.820 7.820 8.243 -0.423 RESID 17 (R): N 117.600 117.600 119.393 -1.793 RESID 17 (R): HA 3.960 3.960 3.969 -0.009 RESID 17 (R): C 180.600 180.600 178.551 2.049 RESID 17 (R): CA 59.200 59.200 59.437 -0.237 RESID 17 (R): CB 30.500 30.500 30.252 0.248 RESID 17 (R): H 8.330 8.330 8.782 -0.452 RESID 18 (C): N 118.100 118.100 114.792 3.308 RESID 18 (C): HA 3.890 3.890 4.150 -0.260 RESID 18 (C): C 177.300 177.300 176.296 1.004 RESID 18 (C): CA 65.900 65.900 60.873 5.027 RESID 18 (C): CB 27.600 27.600 28.005 -0.405 RESID 18 (C): H 8.550 8.550 7.553 0.997 RESID 19 (E): N 117.900 117.900 118.821 -0.921 RESID 19 (E): HA 3.810 3.810 3.949 -0.139 RESID 19 (E): C 177.100 177.100 177.705 -0.605 RESID 19 (E): CA 58.300 58.300 58.396 -0.096 RESID 19 (E): CB 30.000 30.000 29.602 0.398 RESID 19 (E): H 7.540 7.540 7.735 -0.195 RESID 20 (E): N 115.400 115.400 114.767 0.633 RESID 20 (E): HA 4.220 4.220 4.256 -0.036 RESID 20 (E): C 177.100 177.100 176.961 0.139 RESID 20 (E): CA 55.900 55.900 56.103 -0.203 RESID 20 (E): CB 30.600 30.600 29.931 0.669 RESID 20 (E): H 7.190 7.190 7.514 -0.324 RESID 21 (M): N 120.500 120.500 118.825 1.675 RESID 21 (M): HA 4.260 4.260 4.243 0.017 RESID 21 (M): C 177.800 177.800 176.423 1.377 RESID 21 (M): CA 56.400 56.400 56.513 -0.113 RESID 21 (M): CB 33.300 33.300 32.603 0.697 RESID 21 (M): H 6.940 6.940 7.118 -0.178 RESID 22 (K): N 120.500 120.500 124.087 -3.587 RESID 22 (K): HA 3.950 3.950 4.354 -0.404 RESID 22 (K): C 175.400 175.400 175.837 -0.437 RESID 22 (K): CA 57.000 57.000 55.786 1.214 RESID 22 (K): CB 33.600 33.600 33.310 0.290 RESID 22 (K): H 8.760 8.760 8.830 -0.070 RESID 23 (Y): N 115.500 115.500 116.927 -1.427 RESID 23 (Y): HA 4.910 4.910 4.587 0.323 RESID 23 (Y): C 173.700 173.700 174.811 -1.111 RESID 23 (Y): CA 55.000 55.000 57.915 -2.915 RESID 23 (Y): CB 41.900 41.900 41.996 -0.096 RESID 23 (Y): H 7.260 7.260 7.550 -0.290 RESID 24 (C): N 113.600 113.600 117.886 -4.286 RESID 24 (C): HA 3.700 3.700 4.140 -0.440 RESID 24 (C): C 174.700 174.700 176.037 -1.337 RESID 24 (C): CA 60.400 60.400 59.750 0.650 RESID 24 (C): CB 26.100 26.100 25.766 0.334 RESID 24 (C): H 8.720 8.720 9.339 -0.619 RESID 25 (K): N 115.800 115.800 118.897 -3.097 RESID 25 (K): HA 3.580 3.580 3.803 -0.223 RESID 25 (K): C 179.800 179.800 178.501 1.299 RESID 25 (K): CA 60.700 60.700 59.069 1.631 RESID 25 (K): CB 33.300 33.300 32.007 1.293 RESID 25 (K): H 8.050 8.050 8.476 -0.426 RESID 26 (K): N 121.000 121.000 119.306 1.694 RESID 26 (K): HA 3.990 3.990 3.884 0.106 RESID 26 (K): C 181.300 181.300 179.146 2.154 RESID 26 (K): CA 59.000 59.000 59.721 -0.721 RESID 26 (K): CB 30.400 30.400 31.849 -1.449 RESID 26 (K): H 10.600 10.600 8.320 2.280 RESID 27 (Q): N 120.500 120.500 117.980 2.520 RESID 27 (Q): HA 3.970 3.970 3.767 0.203 RESID 27 (Q): C 180.200 180.200 177.953 2.247 RESID 27 (Q): CA 59.300 59.300 58.438 0.862 RESID 27 (Q): CB 32.100 32.100 28.646 3.454 RESID 27 (Q): H 9.890 9.890 7.661 2.229 RESID 28 (C): N 118.800 118.800 118.395 0.405 RESID 28 (C): HA 4.210 4.210 3.771 0.439 RESID 28 (C): C 176.200 176.200 176.632 -0.432 RESID 28 (C): CA 64.300 64.300 63.419 0.881 RESID 28 (C): CB 26.800 26.800 26.856 -0.056 RESID 28 (C): H 8.550 8.550 8.107 0.443 RESID 29 (R): N 119.300 119.300 119.462 -0.162 RESID 29 (R): HA 3.870 3.870 3.725 0.145 RESID 29 (R): C 178.900 178.900 178.530 0.370 RESID 29 (R): CA 59.300 59.300 58.882 0.418 RESID 29 (R): CB 29.200 29.200 29.192 0.008 RESID 29 (R): H 8.700 8.700 8.487 0.213 RESID 30 (R): N 119.700 119.700 119.731 -0.031 RESID 30 (R): HA 3.890 3.890 4.060 -0.170 RESID 30 (R): C 178.000 178.000 178.525 -0.525 RESID 30 (R): CA 58.200 58.200 58.642 -0.442 RESID 30 (R): CB 29.100 29.100 29.649 -0.549 RESID 30 (R): H 7.810 7.810 7.243 0.567 RESID 31 (L): N 120.600 120.600 121.233 -0.633 RESID 31 (L): HA 4.040 4.040 3.901 0.139 RESID 31 (L): C 178.400 178.400 178.388 0.012 RESID 31 (L): CA 58.300 58.300 57.907 0.393 RESID 31 (L): CB 40.200 40.200 40.966 -0.766 RESID 31 (L): H 7.310 7.310 8.328 -1.018 RESID 32 (G): N 105.200 105.200 104.994 0.206 RESID 32 (G): C 175.600 175.600 175.957 -0.357 RESID 32 (G): CA 48.400 48.400 47.375 1.025 RESID 32 (G): H 7.960 7.960 8.006 -0.046 RESID 33 (H): N 120.500 120.500 122.207 -1.707 RESID 33 (H): HA 4.230 4.230 4.141 0.089 RESID 33 (H): C 179.400 179.400 178.229 1.171 RESID 33 (H): CA 59.600 59.600 58.787 0.813 RESID 33 (H): CB 30.600 30.600 30.032 0.568 RESID 33 (H): H 8.340 8.340 8.172 0.168 RESID 34 (R): N 121.900 121.900 119.073 2.827 RESID 34 (R): HA 3.870 3.870 4.042 -0.172 RESID 34 (R): C 179.600 179.600 178.485 1.115 RESID 34 (R): CA 59.500 59.500 59.192 0.308 RESID 34 (R): CB 30.100 30.100 29.928 0.172 RESID 34 (R): H 8.680 8.680 8.522 0.158 RESID 35 (V): N 118.500 118.500 120.900 -2.400 RESID 35 (V): HA 3.410 3.410 3.455 -0.045 RESID 35 (V): C 177.600 177.600 178.436 -0.836 RESID 35 (V): CA 67.800 67.800 66.436 1.363 RESID 35 (V): CB 31.300 31.300 31.559 -0.259 RESID 35 (V): H 8.500 8.500 8.214 0.286 RESID 36 (L): N 118.300 118.300 120.011 -1.711 RESID 36 (L): HA 3.900 3.900 3.815 0.085 RESID 36 (L): C 179.600 179.600 178.835 0.765 RESID 36 (L): CA 58.000 58.000 57.812 0.188 RESID 36 (L): CB 41.400 41.400 41.108 0.292 RESID 36 (L): H 7.890 7.890 8.835 -0.945 RESID 37 (G): N 104.900 104.900 105.156 -0.256 RESID 37 (G): C 175.700 175.700 175.477 0.223 RESID 37 (G): CA 46.700 46.700 46.724 -0.024 RESID 37 (G): H 7.760 7.760 7.602 0.158 RESID 38 (L): N 120.500 120.500 120.124 0.376 RESID 38 (L): HA 3.590 3.590 3.590 0.000 RESID 38 (L): C 176.900 176.900 177.956 -1.056 RESID 38 (L): CA 56.500 56.500 56.139 0.361 RESID 38 (L): CB 41.600 41.600 42.147 -0.547 RESID 38 (L): H 7.720 7.720 7.538 0.181 RESID 39 (I): N 108.700 108.700 116.377 -7.677 RESID 39 (I): HA 4.190 4.190 4.040 0.150 RESID 39 (I): C 178.100 178.100 177.139 0.961 RESID 39 (I): CA 62.700 62.700 63.472 -0.772 RESID 39 (I): CB 38.500 38.500 38.041 0.459 RESID 39 (I): H 7.540 7.540 7.569 -0.029 RESID 40 (K): N 122.800 122.800 122.549 0.251 RESID 40 (K): HA 4.430 4.430 4.467 -0.037 RESID 40 (K): CA 60.700 60.700 59.714 0.986 RESID 40 (K): CB 29.400 29.400 29.456 -0.056 RESID 40 (K): H 7.600 7.600 8.578 -0.978 RESID 41 (P): HA 4.430 4.430 4.353 0.077 RESID 41 (P): C 178.700 178.700 178.802 -0.102 RESID 41 (P): CA 65.500 65.500 65.498 0.002 RESID 41 (P): CB 31.600 31.600 31.448 0.152 RESID 42 (L): N 114.400 114.400 118.704 -4.304 RESID 42 (L): HA 4.060 4.060 3.983 0.077 RESID 42 (L): C 178.800 178.800 179.214 -0.414 RESID 42 (L): CA 57.100 57.100 57.751 -0.651 RESID 42 (L): CB 40.300 40.300 41.105 -0.805 RESID 42 (L): H 7.200 7.200 7.705 -0.505 RESID 43 (E): N 119.200 119.200 118.259 0.941 RESID 43 (E): HA 3.920 3.920 3.949 -0.029 RESID 43 (E): C 179.100 179.100 178.769 0.331 RESID 43 (E): CA 59.500 59.500 59.511 -0.011 RESID 43 (E): CB 30.100 30.100 29.426 0.674 RESID 43 (E): H 8.120 8.120 7.999 0.121 RESID 44 (M): N 116.500 116.500 115.247 1.253 RESID 44 (M): HA 4.310 4.310 4.257 0.053 RESID 44 (M): C 177.900 177.900 177.406 0.494 RESID 44 (M): CA 57.600 57.600 57.571 0.029 RESID 44 (M): CB 32.500 32.500 32.888 -0.388 RESID 44 (M): H 7.600 7.600 7.593 0.007 RESID 45 (L): N 119.900 119.900 117.731 2.169 RESID 45 (L): HA 4.150 4.150 4.308 -0.158 RESID 45 (L): C 178.000 178.000 178.698 -0.698 RESID 45 (L): CA 56.600 56.600 57.646 -1.046 RESID 45 (L): CB 42.000 42.000 42.969 -0.969 RESID 45 (L): H 7.620 7.620 7.836 -0.216 RESID 46 (Q): N 118.300 118.300 118.599 -0.299 RESID 46 (Q): HA 4.020 4.020 4.147 -0.127 RESID 46 (Q): C 176.500 176.500 177.686 -1.186 RESID 46 (Q): CA 57.700 57.700 58.164 -0.464 RESID 46 (Q): CB 29.500 29.500 28.176 1.324 RESID 46 (Q): H 7.950 7.950 8.577 -0.627 RESID 47 (D): N 119.000 119.000 118.855 0.145 RESID 47 (D): HA 4.570 4.570 4.323 0.247 RESID 47 (D): C 176.900 176.900 178.409 -1.509 RESID 47 (D): CA 55.300 55.300 56.885 -1.585 RESID 47 (D): CB 41.300 41.300 40.619 0.681 RESID 47 (D): H 7.890 7.890 8.177 -0.287 RESID 48 (Q): N 119.500 119.500 115.978 3.522 RESID 48 (Q): HA 4.230 4.230 4.114 0.116 RESID 48 (Q): C 177.200 177.200 177.670 -0.470 RESID 48 (Q): CA 56.700 56.700 57.482 -0.782 RESID 48 (Q): CB 29.300 29.300 28.840 0.459 RESID 48 (Q): H 8.080 8.080 7.764 0.316 RESID 49 (G): N 108.100 108.100 107.729 0.371 RESID 49 (G): C 174.300 174.300 174.931 -0.631 RESID 49 (G): CA 46.000 46.000 45.972 0.028 RESID 49 (G): H 8.270 8.270 7.791 0.479 RESID 50 (K): N 120.200 120.200 119.054 1.146 RESID 50 (K): HA 4.320 4.320 4.075 0.245 RESID 50 (K): C 176.400 176.400 176.494 -0.094 RESID 50 (K): CA 56.500 56.500 57.893 -1.393 RESID 50 (K): CB 32.900 32.900 32.457 0.443 RESID 50 (K): H 8.130 8.130 8.380 -0.250 RESID 51 (R): N 121.300 121.300 119.895 1.405 RESID 51 (R): HA 4.460 4.460 4.510 -0.050 RESID 51 (R): C 176.100 176.100 174.085 2.015 RESID 51 (R): CA 56.000 56.000 55.612 0.388 RESID 51 (R): CB 31.200 31.200 32.512 -1.312 RESID 51 (R): H 8.260 8.260 7.783 0.477 RESID 52 (S): N 116.900 116.900 117.069 -0.169 RESID 52 (S): HA 4.550 4.550 4.758 -0.208 RESID 52 (S): C 173.900 173.900 173.328 0.572 RESID 52 (S): CA 57.800 57.800 57.990 -0.190 RESID 52 (S): CB 64.300 64.300 63.965 0.335 RESID 52 (S): H 8.150 8.150 8.578 -0.428 RESID 53 (V): N 124.300 124.300 124.344 -0.044 RESID 53 (V): HA 4.290 4.290 4.307 -0.017 RESID 53 (V): CA 60.400 60.400 59.699 0.701 RESID 53 (V): CB 32.500 32.500 32.608 -0.108 RESID 53 (V): H 8.420 8.420 8.274 0.146 RESID 54 (P): HA 4.490 4.490 4.517 -0.027 RESID 54 (P): C 176.600 176.600 176.299 0.301 RESID 54 (P): CA 62.500 62.500 62.605 -0.105 RESID 54 (P): CB 32.600 32.600 30.357 2.244 RESID 55 (S): N 119.500 119.500 118.690 0.810 RESID 55 (S): HA 4.370 4.370 4.382 -0.012 RESID 55 (S): C 175.500 175.500 176.018 -0.518 RESID 55 (S): CA 58.200 58.200 56.623 1.577 RESID 55 (S): CB 64.200 64.200 65.281 -1.081 RESID 55 (S): H 8.970 8.970 8.093 0.877 RESID 56 (E): N 123.000 123.000 124.085 -1.085 RESID 56 (E): HA 4.140 4.140 4.037 0.103 RESID 56 (E): C 179.300 179.300 178.542 0.758 RESID 56 (E): CA 59.700 59.700 60.244 -0.544 RESID 56 (E): CB 29.200 29.200 29.743 -0.543 RESID 56 (E): H 9.030 9.030 9.072 -0.042 RESID 57 (K): N 118.900 118.900 118.264 0.636 RESID 57 (K): HA 4.000 4.000 4.085 -0.085 RESID 57 (K): C 179.400 179.400 178.228 1.172 RESID 57 (K): CA 59.600 59.600 59.020 0.580 RESID 57 (K): CB 32.700 32.700 32.129 0.571 RESID 57 (K): H 8.150 8.150 7.595 0.555 RESID 58 (L): N 122.800 122.800 120.382 2.418 RESID 58 (L): HA 4.100 4.100 4.098 0.002 RESID 58 (L): C 178.200 178.200 178.371 -0.171 RESID 58 (L): CA 58.300 58.300 58.002 0.298 RESID 58 (L): CB 40.500 40.500 41.328 -0.828 RESID 58 (L): H 8.420 8.420 7.812 0.608 RESID 59 (T): N 117.800 117.800 113.265 4.535 RESID 59 (T): HA 3.730 3.730 3.985 -0.255 RESID 59 (T): C 176.800 176.800 176.408 0.392 RESID 59 (T): CA 67.500 67.500 66.605 0.895 RESID 59 (T): CB 68.400 68.400 68.417 -0.017 RESID 59 (T): H 8.600 8.600 8.439 0.161 RESID 60 (T): N 118.300 118.300 117.198 1.102 RESID 60 (T): HA 3.980 3.980 4.049 -0.069 RESID 60 (T): C 176.400 176.400 176.092 0.308 RESID 60 (T): CA 66.900 66.900 66.214 0.686 RESID 60 (T): CB 68.400 68.400 68.660 -0.260 RESID 60 (T): H 8.390 8.390 7.518 0.872 RESID 61 (A): N 124.900 124.900 125.139 -0.239 RESID 61 (A): HA 4.120 4.120 4.149 -0.029 RESID 61 (A): C 180.000 180.000 179.736 0.264 RESID 61 (A): CA 55.800 55.800 55.269 0.531 RESID 61 (A): CB 18.800 18.800 18.443 0.357 RESID 61 (A): H 8.090 8.090 7.785 0.305 RESID 62 (M): N 118.300 118.300 117.603 0.697 RESID 62 (M): HA 4.110 4.110 4.253 -0.143 RESID 62 (M): C 178.300 178.300 178.755 -0.455 RESID 62 (M): CA 59.600 59.600 59.775 -0.175 RESID 62 (M): CB 32.500 32.500 32.234 0.266 RESID 62 (M): H 8.820 8.820 8.530 0.290 RESID 63 (N): N 119.500 119.500 118.590 0.910 RESID 63 (N): HA 4.580 4.580 4.516 0.064 RESID 63 (N): C 179.000 179.000 177.820 1.180 RESID 63 (N): CA 56.300 56.300 56.762 -0.462 RESID 63 (N): CB 37.700 37.700 38.349 -0.649 RESID 63 (N): H 8.320 8.320 8.785 -0.465 RESID 64 (R): N 122.500 122.500 120.583 1.917 RESID 64 (R): HA 4.190 4.190 4.151 0.039 RESID 64 (R): C 179.300 179.300 179.097 0.203 RESID 64 (R): CA 59.700 59.700 59.494 0.206 RESID 64 (R): CB 30.700 30.700 30.114 0.586 RESID 64 (R): H 8.560 8.560 8.138 0.422 RESID 65 (F): N 123.100 123.100 122.304 0.796 RESID 65 (F): HA 4.470 4.470 4.306 0.164 RESID 65 (F): C 176.400 176.400 176.938 -0.538 RESID 65 (F): CA 60.600 60.600 59.458 1.142 RESID 65 (F): CB 39.400 39.400 38.962 0.438 RESID 65 (F): H 8.560 8.560 8.874 -0.314 RESID 66 (K): N 119.800 119.800 119.700 0.100 RESID 66 (K): HA 3.620 3.620 3.782 -0.162 RESID 66 (K): C 177.600 177.600 178.845 -1.245 RESID 66 (K): CA 60.700 60.700 59.668 1.032 RESID 66 (K): CB 32.500 32.500 32.304 0.196 RESID 66 (K): H 8.610 8.610 8.874 -0.264 RESID 67 (A): N 119.000 119.000 121.341 -2.341 RESID 67 (A): HA 4.230 4.230 4.133 0.097 RESID 67 (A): C 180.400 180.400 179.317 1.083 RESID 67 (A): CA 55.000 55.000 54.758 0.242 RESID 67 (A): CB 18.000 18.000 18.559 -0.559 RESID 67 (A): H 8.000 8.000 8.364 -0.364 RESID 68 (A): N 122.200 122.200 121.760 0.440 RESID 68 (A): HA 4.190 4.190 3.973 0.217 RESID 68 (A): C 179.800 179.800 179.581 0.219 RESID 68 (A): CA 55.200 55.200 54.979 0.221 RESID 68 (A): CB 17.800 17.800 18.549 -0.749 RESID 68 (A): H 7.950 7.950 8.404 -0.454 RESID 69 (L): N 118.900 118.900 119.370 -0.470 RESID 69 (L): HA 3.850 3.850 3.852 -0.002 RESID 69 (L): C 179.200 179.200 179.072 0.128 RESID 69 (L): CA 57.500 57.500 58.216 -0.716 RESID 69 (L): CB 41.400 41.400 41.563 -0.163 RESID 69 (L): H 8.020 8.020 8.374 -0.354 RESID 70 (E): N 120.500 120.500 117.490 3.010 RESID 70 (E): HA 3.940 3.940 3.813 0.127 RESID 70 (E): C 180.500 180.500 178.867 1.633 RESID 70 (E): CA 59.900 59.900 59.947 -0.047 RESID 70 (E): CB 29.200 29.200 28.814 0.386 RESID 70 (E): H 8.590 8.590 7.904 0.686 RESID 71 (E): N 122.200 122.200 118.930 3.270 RESID 71 (E): HA 4.070 4.070 4.103 -0.033 RESID 71 (E): C 179.600 179.600 178.741 0.859 RESID 71 (E): CA 59.400 59.400 59.104 0.296 RESID 71 (E): CB 29.400 29.400 28.434 0.966 RESID 71 (E): H 8.300 8.300 7.608 0.692 RESID 72 (A): N 122.800 122.800 123.296 -0.496 RESID 72 (A): HA 3.890 3.890 4.085 -0.195 RESID 72 (A): C 178.500 178.500 179.729 -1.229 RESID 72 (A): CA 55.700 55.700 55.271 0.429 RESID 72 (A): CB 17.200 17.200 17.951 -0.751 RESID 72 (A): H 8.330 8.330 7.758 0.572 RESID 73 (N): N 115.700 115.700 117.460 -1.760 RESID 73 (N): HA 4.450 4.450 4.336 0.114 RESID 73 (N): C 177.600 177.600 177.768 -0.168 RESID 73 (N): CA 56.300 56.300 56.698 -0.398 RESID 73 (N): CB 38.900 38.900 38.415 0.485 RESID 73 (N): H 8.460 8.460 8.757 -0.297 RESID 74 (G): N 105.500 105.500 108.467 -2.967 RESID 74 (G): C 177.100 177.100 176.371 0.729 RESID 74 (G): CA 47.000 47.000 46.913 0.088 RESID 74 (G): H 8.070 8.070 8.619 -0.549 RESID 75 (E): N 123.500 123.500 122.847 0.653 RESID 75 (E): HA 4.110 4.110 3.784 0.326 RESID 75 (E): C 178.500 178.500 179.314 -0.814 RESID 75 (E): CA 58.700 58.700 59.531 -0.831 RESID 75 (E): CB 29.900 29.900 29.703 0.197 RESID 75 (E): H 8.110 8.110 8.305 -0.195 RESID 76 (I): N 120.300 120.300 118.769 1.531 RESID 76 (I): HA 3.820 3.820 3.889 -0.069 RESID 76 (I): C 178.300 178.300 177.522 0.778 RESID 76 (I): CA 65.500 65.500 65.242 0.258 RESID 76 (I): CB 37.900 37.900 38.169 -0.269 RESID 76 (I): H 8.330 8.330 8.608 -0.278 RESID 77 (E): N 119.400 119.400 118.780 0.620 RESID 77 (E): HA 3.920 3.920 4.072 -0.152 RESID 77 (E): C 180.200 180.200 179.516 0.684 RESID 77 (E): CA 59.700 59.700 59.141 0.559 RESID 77 (E): CB 29.300 29.300 29.734 -0.434 RESID 77 (E): H 7.860 7.860 8.070 -0.210 RESID 78 (K): N 121.600 121.600 119.976 1.624 RESID 78 (K): HA 3.900 3.900 4.036 -0.136 RESID 78 (K): C 179.200 179.200 178.139 1.061 RESID 78 (K): CA 59.900 59.900 58.309 1.591 RESID 78 (K): CB 32.300 32.300 32.202 0.098 RESID 78 (K): H 7.760 7.760 8.443 -0.683 RESID 79 (F): N 115.900 115.900 115.820 0.080 RESID 79 (F): HA 4.680 4.680 4.583 0.097 RESID 79 (F): C 174.100 174.100 176.162 -2.062 RESID 79 (F): CA 58.200 58.200 57.251 0.949 RESID 79 (F): CB 36.900 36.900 38.854 -1.954 RESID 79 (F): H 8.170 8.170 7.551 0.619 RESID 80 (S): N 113.300 113.300 114.294 -0.994 RESID 80 (S): HA 4.500 4.500 4.243 0.257 RESID 80 (S): C 173.700 173.700 174.297 -0.597 RESID 80 (S): CA 60.500 60.500 60.595 -0.095 RESID 80 (S): CB 63.400 63.400 63.710 -0.310 RESID 80 (S): H 7.700 7.700 7.402 0.298 RESID 81 (N): N 119.500 119.500 118.886 0.614 RESID 81 (N): HA 4.970 4.970 4.736 0.234 RESID 81 (N): CA 52.100 52.100 52.675 -0.575 RESID 81 (N): CB 40.300 40.300 38.777 1.523 RESID 81 (N): H 7.290 7.290 7.923 -0.633 RESID 82 (R): N 127.400 127.400 126.554 0.846 RESID 82 (R): HA 3.590 3.590 2.985 0.605 RESID 82 (R): C 177.700 177.700 177.623 0.077 RESID 82 (R): CA 59.800 59.800 59.299 0.501 RESID 82 (R): CB 30.100 30.100 29.261 0.839 RESID 82 (R): H 9.050 9.050 8.666 0.384 RESID 83 (S): N 114.600 114.600 113.376 1.224 RESID 83 (S): HA 3.930 3.930 4.218 -0.288 RESID 83 (S): C 177.100 177.100 175.986 1.114 RESID 83 (S): CA 62.200 62.200 61.256 0.944 RESID 83 (S): CB 62.000 62.000 62.740 -0.740 RESID 83 (S): H 8.390 8.390 8.397 -0.007 RESID 84 (N): N 119.700 119.700 119.617 0.083 RESID 84 (N): HA 4.600 4.600 4.665 -0.065 RESID 84 (N): C 179.100 179.100 177.831 1.269 RESID 84 (N): CA 55.400 55.400 55.616 -0.216 RESID 84 (N): CB 37.600 37.600 38.760 -1.160 RESID 84 (N): H 7.980 7.980 7.775 0.205 RESID 85 (I): N 122.100 122.100 122.452 -0.352 RESID 85 (I): HA 3.820 3.820 3.984 -0.164 RESID 85 (I): C 176.900 176.900 177.381 -0.481 RESID 85 (I): CA 64.700 64.700 65.088 -0.388 RESID 85 (I): CB 37.400 37.400 36.807 0.593 RESID 85 (I): H 7.760 7.760 7.664 0.096 RESID 86 (C): N 119.200 119.200 117.293 1.907 RESID 86 (C): HA 3.940 3.940 3.744 0.196 RESID 86 (C): C 177.400 177.400 177.338 0.062 RESID 86 (C): CA 63.800 63.800 63.581 0.219 RESID 86 (C): CB 26.900 26.900 26.590 0.310 RESID 86 (C): H 8.330 8.330 8.094 0.236 RESID 87 (R): N 119.200 119.200 118.796 0.404 RESID 87 (R): HA 4.020 4.020 4.234 -0.214 RESID 87 (R): C 178.500 178.500 178.826 -0.326 RESID 87 (R): CA 59.500 59.500 59.400 0.100 RESID 87 (R): CB 30.300 30.300 30.379 -0.079 RESID 87 (R): H 7.900 7.900 7.492 0.408 RESID 88 (F): N 120.300 120.300 121.491 -1.191 RESID 88 (F): HA 4.220 4.220 4.424 -0.204 RESID 88 (F): C 177.200 177.200 177.392 -0.192 RESID 88 (F): CA 61.500 61.500 60.315 1.185 RESID 88 (F): CB 39.800 39.800 38.878 0.922 RESID 88 (F): H 7.760 7.760 8.472 -0.712 RESID 89 (L): N 117.900 117.900 119.946 -2.046 RESID 89 (L): HA 3.640 3.640 3.185 0.455 RESID 89 (L): C 178.700 178.700 178.561 0.139 RESID 89 (L): CA 57.400 57.400 57.420 -0.020 RESID 89 (L): CB 41.600 41.600 40.861 0.738 RESID 89 (L): H 8.590 8.590 8.384 0.206 RESID 90 (T): N 112.000 112.000 112.396 -0.396 RESID 90 (T): HA 3.980 3.980 4.115 -0.135 RESID 90 (T): C 174.900 174.900 176.218 -1.318 RESID 90 (T): CA 65.200 65.200 65.370 -0.170 RESID 90 (T): CB 69.300 69.300 69.176 0.124 RESID 90 (T): H 7.690 7.690 7.546 0.144 RESID 91 (A): N 122.400 122.400 121.691 0.709 RESID 91 (A): HA 4.270 4.270 4.325 -0.055 RESID 91 (A): C 177.500 177.500 177.385 0.115 RESID 91 (A): CA 53.000 53.000 52.291 0.709 RESID 91 (A): CB 20.000 20.000 19.400 0.600 RESID 91 (A): H 7.220 7.220 7.715 -0.495 RESID 92 (S): N 112.900 112.900 113.216 -0.316 RESID 92 (S): HA 4.130 4.130 4.187 -0.057 RESID 92 (S): CA 57.600 57.600 58.667 -1.067 RESID 92 (S): CB 64.000 64.000 61.752 2.248 RESID 92 (S): H 7.510 7.510 7.831 -0.321 RESID 93 (Q): N 125.700 125.700 122.737 2.963 RESID 93 (Q): HA 4.200 4.200 4.243 -0.043 RESID 93 (Q): C 176.700 176.700 176.829 -0.129 RESID 93 (Q): CA 57.700 57.700 58.798 -1.098 RESID 93 (Q): CB 29.000 29.000 29.441 -0.441 RESID 93 (Q): H 8.710 8.710 8.587 0.123 RESID 94 (D): N 116.400 116.400 114.542 1.858 RESID 94 (D): HA 4.560 4.560 4.784 -0.224 RESID 94 (D): CA 54.000 54.000 54.195 -0.195 RESID 94 (D): CB 41.700 41.700 41.870 -0.170 RESID 94 (D): H 7.800 7.800 8.639 -0.839 RESID 95 (K): N 114.300 114.300 116.506 -2.206 RESID 95 (K): H 8.290 8.290 8.679 -0.389 RESID 96 (I): HA 4.320 4.320 4.486 -0.166 RESID 96 (I): C 177.000 177.000 176.534 0.466 RESID 96 (I): CA 60.800 60.800 60.115 0.685 RESID 96 (I): CB 38.100 38.100 39.740 -1.641 RESID 97 (L): N 131.100 131.100 127.206 3.894 RESID 97 (L): HA 3.120 3.120 3.592 -0.472 RESID 97 (L): C 177.200 177.200 177.910 -0.710 RESID 97 (L): CA 58.000 58.000 58.517 -0.517 RESID 97 (L): CB 42.900 42.900 41.974 0.926 RESID 97 (L): H 8.620 8.620 9.177 -0.557 RESID 98 (F): N 113.600 113.600 112.427 1.173 RESID 98 (F): HA 5.100 5.100 5.242 -0.142 RESID 98 (F): C 175.400 175.400 175.372 0.028 RESID 98 (F): CA 55.700 55.700 53.602 2.098 RESID 98 (F): CB 37.600 37.600 37.273 0.327 RESID 98 (F): H 8.450 8.450 8.330 0.120 RESID 99 (K): N 119.500 119.500 124.203 -4.703 RESID 99 (K): HA 3.880 3.880 4.052 -0.172 RESID 99 (K): C 178.900 178.900 178.022 0.878 RESID 99 (K): CA 61.100 61.100 59.737 1.363 RESID 99 (K): CB 33.500 33.500 32.616 0.884 RESID 99 (K): H 6.790 6.790 7.406 -0.616 RESID 100 (D): N 117.800 117.800 118.922 -1.122 RESID 100 (D): HA 4.610 4.610 4.438 0.172 RESID 100 (D): C 179.000 179.000 178.514 0.486 RESID 100 (D): CA 57.800 57.800 57.021 0.779 RESID 100 (D): CB 40.400 40.400 40.588 -0.188 RESID 100 (D): H 8.520 8.520 8.568 -0.048 RESID 101 (V): N 122.600 122.600 119.352 3.248 RESID 101 (V): HA 3.860 3.860 3.859 0.001 RESID 101 (V): C 177.100 177.100 177.610 -0.510 RESID 101 (V): CA 65.700 65.700 65.201 0.499 RESID 101 (V): CB 32.300 32.300 31.753 0.547 RESID 101 (V): H 8.210 8.210 7.851 0.359 RESID 102 (N): N 121.000 121.000 118.162 2.838 RESID 102 (N): HA 4.560 4.560 4.548 0.012 RESID 102 (N): C 178.500 178.500 177.605 0.895 RESID 102 (N): CA 56.200 56.200 56.229 -0.029 RESID 102 (N): CB 37.900 37.900 37.714 0.186 RESID 102 (N): H 9.060 9.060 7.996 1.064 RESID 103 (R): N 120.700 120.700 119.006 1.694 RESID 103 (R): HA 4.160 4.160 4.134 0.026 RESID 103 (R): C 177.900 177.900 177.942 -0.042 RESID 103 (R): CA 59.100 59.100 59.296 -0.196 RESID 103 (R): CB 29.900 29.900 30.597 -0.697 RESID 103 (R): H 7.640 7.640 7.883 -0.243 RESID 104 (K): N 119.700 119.700 120.766 -1.066 RESID 104 (K): HA 4.190 4.190 4.251 -0.061 RESID 104 (K): C 179.300 179.300 178.730 0.570 RESID 104 (K): CA 60.100 60.100 59.153 0.947 RESID 104 (K): CB 32.500 32.500 32.725 -0.225 RESID 104 (K): H 7.960 7.960 7.567 0.393 RESID 105 (L): N 118.200 118.200 121.423 -3.223 RESID 105 (L): HA 4.040 4.040 4.195 -0.155 RESID 105 (L): C 178.400 178.400 178.575 -0.175 RESID 105 (L): CA 58.500 58.500 58.089 0.411 RESID 105 (L): CB 42.500 42.500 41.975 0.525 RESID 105 (L): H 8.990 8.990 9.030 -0.040 RESID 106 (S): N 111.700 111.700 114.598 -2.898 RESID 106 (S): HA 3.870 3.870 4.422 -0.552 RESID 106 (S): C 177.500 177.500 176.877 0.623 RESID 106 (S): CA 61.400 61.400 62.347 -0.947 RESID 106 (S): CB 62.600 62.600 62.501 0.099 RESID 106 (S): H 7.980 7.980 7.848 0.132 RESID 107 (D): N 122.000 122.000 122.301 -0.301 RESID 107 (D): HA 4.440 4.440 4.347 0.093 RESID 107 (D): C 179.700 179.700 178.619 1.081 RESID 107 (D): CA 57.900 57.900 57.722 0.178 RESID 107 (D): CB 40.600 40.600 40.736 -0.136 RESID 107 (D): H 8.500 8.500 7.656 0.844 RESID 108 (V): N 119.200 119.200 119.103 0.097 RESID 108 (V): HA 4.010 4.010 3.778 0.232 RESID 108 (V): C 178.400 178.400 177.376 1.024 RESID 108 (V): CA 65.600 65.600 66.678 -1.078 RESID 108 (V): CB 31.500 31.500 31.291 0.208 RESID 108 (V): H 8.830 8.830 7.648 1.182 RESID 109 (W): N 121.900 121.900 120.982 0.918 RESID 109 (W): HA 4.270 4.270 3.920 0.350 RESID 109 (W): C 178.000 178.000 178.064 -0.064 RESID 109 (W): CA 60.100 60.100 59.726 0.374 RESID 109 (W): CB 29.700 29.700 29.493 0.207 RESID 109 (W): H 8.710 8.710 7.723 0.987 RESID 110 (K): N 119.500 119.500 117.808 1.692 RESID 110 (K): HA 3.630 3.630 3.683 -0.053 RESID 110 (K): C 178.000 178.000 178.929 -0.929 RESID 110 (K): CA 60.500 60.500 60.098 0.402 RESID 110 (K): CB 32.200 32.200 32.022 0.178 RESID 110 (K): H 8.010 8.010 7.712 0.298 RESID 111 (E): N 116.700 116.700 118.955 -2.255 RESID 111 (E): HA 4.010 4.010 4.149 -0.139 RESID 111 (E): C 178.400 178.400 178.896 -0.496 RESID 111 (E): CA 58.800 58.800 58.247 0.553 RESID 111 (E): CB 30.400 30.400 30.101 0.299 RESID 111 (E): H 7.000 7.000 7.653 -0.653 RESID 112 (L): N 119.000 119.000 121.955 -2.955 RESID 112 (L): HA 3.740 3.740 4.154 -0.414 RESID 112 (L): C 177.600 177.600 177.760 -0.160 RESID 112 (L): CA 57.800 57.800 57.197 0.603 RESID 112 (L): CB 42.200 42.200 42.066 0.134 RESID 112 (L): H 8.380 8.380 8.349 0.031 RESID 113 (S): N 113.100 113.100 114.499 -1.399 RESID 113 (S): HA 3.190 3.190 3.560 -0.370 RESID 113 (S): C 176.300 176.300 175.965 0.335 RESID 113 (S): CA 61.600 61.600 61.173 0.427 RESID 113 (S): CB 61.800 61.800 61.998 -0.198 RESID 113 (S): H 8.490 8.490 7.988 0.502 RESID 114 (L): N 121.500 121.500 121.307 0.193 RESID 114 (L): HA 4.020 4.020 4.018 0.002 RESID 114 (L): C 179.100 179.100 177.626 1.474 RESID 114 (L): CA 58.000 58.000 57.556 0.444 RESID 114 (L): CB 41.800 41.800 40.621 1.179 RESID 114 (L): H 6.810 6.810 7.240 -0.430 RESID 115 (L): N 118.200 118.200 118.340 -0.140 RESID 115 (L): HA 4.060 4.060 3.990 0.070 RESID 115 (L): C 179.600 179.600 179.279 0.321 RESID 115 (L): CA 57.700 57.700 57.085 0.615 RESID 115 (L): CB 43.100 43.100 41.913 1.187 RESID 115 (L): H 7.270 7.270 7.120 0.150 RESID 116 (L): N 118.700 118.700 120.517 -1.817 RESID 116 (L): HA 3.850 3.850 3.833 0.017 RESID 116 (L): C 179.300 179.300 179.419 -0.119 RESID 116 (L): CA 57.600 57.600 58.146 -0.546 RESID 116 (L): CB 41.400 41.400 41.625 -0.225 RESID 116 (L): H 8.440 8.440 8.252 0.188 RESID 117 (Q): N 119.500 119.500 117.180 2.320 RESID 117 (Q): HA 4.340 4.340 4.187 0.153 RESID 117 (Q): C 178.200 178.200 178.361 -0.161 RESID 117 (Q): CA 58.800 58.800 58.876 -0.076 RESID 117 (Q): CB 28.800 28.800 28.688 0.112 RESID 117 (Q): H 8.030 8.030 8.466 -0.436 RESID 118 (V): N 117.600 117.600 118.975 -1.375 RESID 118 (V): HA 3.840 3.840 3.860 -0.020 RESID 118 (V): C 177.900 177.900 177.416 0.484 RESID 118 (V): CA 65.400 65.400 65.040 0.360 RESID 118 (V): CB 32.900 32.900 31.771 1.129 RESID 118 (V): H 8.110 8.110 7.571 0.539 RESID 119 (E): N 116.900 116.900 117.154 -0.254 RESID 119 (E): HA 4.310 4.310 4.207 0.103 RESID 119 (E): C 177.700 177.700 178.702 -1.002 RESID 119 (E): CA 58.400 58.400 58.300 0.100 RESID 119 (E): CB 30.700 30.700 29.796 0.904 RESID 119 (E): H 8.620 8.620 8.285 0.335 RESID 120 (Q): N 113.300 113.300 116.528 -3.228 RESID 120 (Q): HA 4.450 4.450 4.374 0.076 RESID 120 (Q): C 174.700 174.700 176.599 -1.899 RESID 120 (Q): CA 54.500 54.500 55.686 -1.186 RESID 120 (Q): CB 28.600 28.600 29.776 -1.176 RESID 120 (Q): H 7.350 7.350 8.036 -0.686 RESID 121 (R): N 114.800 114.800 114.912 -0.112 RESID 121 (R): HA 4.120 4.120 4.129 -0.009 RESID 121 (R): C 175.600 175.600 175.689 -0.089 RESID 121 (R): CA 56.600 56.600 57.025 -0.425 RESID 121 (R): CB 27.700 27.700 27.993 -0.293 RESID 121 (R): H 7.410 7.410 7.898 -0.488 RESID 122 (M): N 120.300 120.300 117.570 2.730 RESID 122 (M): HA 4.600 4.600 4.828 -0.228 RESID 122 (M): CA 53.700 53.700 53.388 0.312 RESID 122 (M): CB 34.700 34.700 32.498 2.202 RESID 122 (M): H 7.760 7.760 7.491 0.269 RESID 123 (P): HA 4.480 4.480 4.426 0.054 RESID 123 (P): C 176.300 176.300 175.702 0.598 RESID 123 (P): CA 62.800 62.800 63.569 -0.769 RESID 123 (P): CB 31.300 31.300 31.744 -0.444 RESID 124 (V): N 120.000 120.000 121.306 -1.306 RESID 124 (V): HA 4.080 4.080 4.360 -0.280 RESID 124 (V): C 175.800 175.800 174.929 0.871 RESID 124 (V): CA 61.700 61.700 60.863 0.837 RESID 124 (V): CB 33.100 33.100 34.626 -1.526 RESID 124 (V): H 8.080 8.080 8.126 -0.046 RESID 125 (S): N 121.200 121.200 118.113 3.087 RESID 125 (S): HA 4.800 4.800 4.863 -0.063 RESID 125 (S): CA 56.200 56.200 56.024 0.176 RESID 125 (S): CB 63.700 63.700 63.990 -0.290 RESID 125 (S): H 8.380 8.380 8.245 0.135 RESID 126 (P): HA 4.480 4.480 4.427 0.053 RESID 126 (P): C 177.100 177.100 176.290 0.810 RESID 126 (P): CA 63.400 63.400 63.008 0.392 RESID 126 (P): CB 31.900 31.900 29.968 1.933 RESID 127 (I): N 119.900 119.900 119.003 0.897 RESID 127 (I): HA 4.140 4.140 4.028 0.112 RESID 127 (I): C 176.300 176.300 176.900 -0.600 RESID 127 (I): CA 61.300 61.300 61.645 -0.346 RESID 127 (I): CB 38.800 38.800 35.579 3.221 RESID 127 (I): H 8.050 8.050 8.843 -0.793 RESID 128 (S): N 119.000 119.000 117.794 1.206 RESID 128 (S): HA 4.400 4.400 4.038 0.362 RESID 128 (S): C 174.600 174.600 175.946 -1.346 RESID 128 (S): CA 58.300 58.300 61.676 -3.376 RESID 128 (S): CB 63.600 63.600 63.355 0.245 RESID 128 (S): H 8.230 8.230 8.952 -0.722 RESID 129 (Q): N 122.600 122.600 116.394 6.206 RESID 129 (Q): HA 4.230 4.230 4.216 0.014 RESID 129 (Q): C 176.200 176.200 176.971 -0.771 RESID 129 (Q): CA 56.300 56.300 56.339 -0.039 RESID 129 (Q): CB 29.100 29.100 28.803 0.297 RESID 129 (Q): H 8.340 8.340 8.311 0.029 RESID 130 (G): N 109.200 109.200 107.431 1.769 RESID 130 (G): C 175.100 175.100 173.883 1.217 RESID 130 (G): CA 45.200 45.200 45.008 0.192 RESID 130 (G): H 8.150 8.150 8.231 -0.081 RESID 131 (A): N 124.700 124.700 123.768 0.932 RESID 131 (A): HA 4.230 4.230 3.090 1.140 RESID 131 (A): C 178.700 178.700 177.515 1.185 RESID 131 (A): CA 53.800 53.800 51.831 1.969 RESID 131 (A): CB 18.900 18.900 18.622 0.278 RESID 131 (A): H 8.070 8.070 8.337 -0.267 RESID 132 (S): N 113.200 113.200 115.144 -1.944 RESID 132 (S): HA 4.580 4.580 4.456 0.124 RESID 132 (S): C 175.700 175.700 175.365 0.335 RESID 132 (S): CA 58.500 58.500 59.535 -1.035 RESID 132 (S): CB 63.800 63.800 62.404 1.396 RESID 132 (S): H 8.340 8.340 7.268 1.072 RESID 133 (W): N 122.800 122.800 122.464 0.336 RESID 133 (W): HA 4.530 4.530 4.377 0.153 RESID 133 (W): C 178.200 178.200 177.932 0.268 RESID 133 (W): CA 58.900 58.900 58.850 0.050 RESID 133 (W): CB 29.200 29.200 27.191 2.009 RESID 133 (W): H 8.380 8.380 7.133 1.247 RESID 134 (A): N 120.600 120.600 121.804 -1.204 RESID 134 (A): HA 4.250 4.250 4.333 -0.083 RESID 134 (A): C 180.700 180.700 179.924 0.776 RESID 134 (A): CA 55.700 55.700 55.032 0.668 RESID 134 (A): CB 18.000 18.000 17.851 0.149 RESID 134 (A): H 8.420 8.420 8.167 0.253 RESID 135 (Q): N 118.900 118.900 116.638 2.262 RESID 135 (Q): HA 4.100 4.100 4.047 0.053 RESID 135 (Q): C 179.200 179.200 178.696 0.504 RESID 135 (Q): CA 59.000 59.000 58.670 0.329 RESID 135 (Q): CB 28.500 28.500 28.083 0.417 RESID 135 (Q): H 7.860 7.860 7.962 -0.102 RESID 136 (E): N 120.900 120.900 119.800 1.100 RESID 136 (E): HA 3.820 3.820 4.194 -0.374 RESID 136 (E): C 177.800 177.800 178.714 -0.914 RESID 136 (E): CA 59.000 59.000 59.146 -0.146 RESID 136 (E): CB 30.000 30.000 29.931 0.069 RESID 136 (E): H 7.720 7.720 7.740 -0.020 RESID 137 (D): N 118.200 118.200 120.684 -2.484 RESID 137 (D): HA 4.460 4.460 4.674 -0.214 RESID 137 (D): C 178.100 178.100 178.698 -0.598 RESID 137 (D): CA 57.200 57.200 57.488 -0.288 RESID 137 (D): CB 40.100 40.100 39.803 0.297 RESID 137 (D): H 8.800 8.800 8.829 -0.029 RESID 138 (Q): N 116.900 116.900 119.124 -2.224 RESID 138 (Q): HA 3.880 3.880 4.162 -0.282 RESID 138 (Q): C 178.400 178.400 178.470 -0.070 RESID 138 (Q): CA 58.900 58.900 58.406 0.494 RESID 138 (Q): CB 28.700 28.700 28.266 0.434 RESID 138 (Q): H 7.510 7.510 7.693 -0.183 RESID 139 (Q): N 119.500 119.500 119.524 -0.024 RESID 139 (Q): HA 4.110 4.110 4.095 0.015 RESID 139 (Q): C 178.900 178.900 178.688 0.212 RESID 139 (Q): CA 58.900 58.900 59.156 -0.256 RESID 139 (Q): CB 28.600 28.600 28.566 0.034 RESID 139 (Q): H 7.520 7.520 7.684 -0.164 RESID 140 (D): N 121.700 121.700 119.392 2.308 RESID 140 (D): HA 4.020 4.020 4.614 -0.594 RESID 140 (D): C 177.700 177.700 177.971 -0.271 RESID 140 (D): CA 57.300 57.300 56.491 0.809 RESID 140 (D): CB 40.700 40.700 40.770 -0.070 RESID 140 (D): H 9.130 9.130 8.656 0.474 RESID 141 (A): N 121.000 121.000 124.393 -3.393 RESID 141 (A): HA 4.250 4.250 4.128 0.122 RESID 141 (A): C 180.800 180.800 178.956 1.844 RESID 141 (A): CA 55.400 55.400 55.075 0.325 RESID 141 (A): CB 19.500 19.500 18.620 0.880 RESID 141 (A): H 8.720 8.720 7.930 0.790 RESID 142 (D): N 119.100 119.100 118.115 0.985 RESID 142 (D): HA 4.430 4.430 4.391 0.039 RESID 142 (D): C 178.600 178.600 179.021 -0.421 RESID 142 (D): CA 57.600 57.600 57.487 0.113 RESID 142 (D): CB 41.300 41.300 40.796 0.504 RESID 142 (D): H 7.850 7.850 8.533 -0.683 RESID 143 (E): N 119.500 119.500 118.004 1.496 RESID 143 (E): HA 4.030 4.030 4.216 -0.186 RESID 143 (E): C 180.100 180.100 178.713 1.387 RESID 143 (E): CA 59.700 59.700 58.845 0.855 RESID 143 (E): CB 29.600 29.600 29.776 -0.176 RESID 143 (E): H 7.860 7.860 7.672 0.188 RESID 144 (D): N 121.000 121.000 121.198 -0.198 RESID 144 (D): HA 4.650 4.650 4.366 0.284 RESID 144 (D): C 179.500 179.500 178.348 1.152 RESID 144 (D): CA 57.500 57.500 57.590 -0.090 RESID 144 (D): CB 41.100 41.100 40.717 0.383 RESID 144 (D): H 8.840 8.840 8.265 0.575 RESID 145 (R): N 121.400 121.400 117.403 3.997 RESID 145 (R): HA 4.130 4.130 4.127 0.003 RESID 145 (R): C 178.700 178.700 179.209 -0.509 RESID 145 (R): CA 59.500 59.500 59.393 0.107 RESID 145 (R): CB 29.600 29.600 29.727 -0.127 RESID 145 (R): H 8.510 8.510 7.995 0.515 RESID 146 (R): N 119.400 119.400 119.038 0.362 RESID 146 (R): HA 4.110 4.110 4.226 -0.116 RESID 146 (R): C 178.400 178.400 178.180 0.220 RESID 146 (R): CA 59.400 59.400 58.555 0.845 RESID 146 (R): CB 30.200 30.200 29.936 0.264 RESID 146 (R): H 7.680 7.680 7.777 -0.097 RESID 147 (A): N 120.300 120.300 123.571 -3.271 RESID 147 (A): HA 4.310 4.310 4.326 -0.016 RESID 147 (A): C 179.500 179.500 179.291 0.209 RESID 147 (A): CA 54.100 54.100 54.928 -0.828 RESID 147 (A): CB 19.100 19.100 18.551 0.549 RESID 147 (A): H 7.840 7.840 8.003 -0.163 RESID 148 (F): N 119.900 119.900 117.768 2.132 RESID 148 (F): HA 4.390 4.390 4.839 -0.449 RESID 148 (F): C 176.900 176.900 177.195 -0.295 RESID 148 (F): CA 60.500 60.500 58.553 1.947 RESID 148 (F): CB 39.700 39.700 38.014 1.685 RESID 148 (F): H 8.210 8.210 8.331 -0.121 RESID 149 (Q): N 118.500 118.500 118.079 0.421 RESID 149 (Q): HA 4.130 4.130 3.352 0.778 RESID 149 (Q): C 176.400 176.400 176.857 -0.457 RESID 149 (Q): CA 56.900 56.900 58.277 -1.377 RESID 149 (Q): CB 28.900 28.900 29.035 -0.135 RESID 149 (Q): H 7.960 7.960 7.484 0.476 RESID 150 (M): N 118.000 118.000 112.897 5.103 RESID 150 (M): HA 4.360 4.360 4.516 -0.156 RESID 150 (M): C 176.300 176.300 176.939 -0.639 RESID 150 (M): CA 56.000 56.000 56.103 -0.103 RESID 150 (M): CB 32.800 32.800 33.619 -0.819 RESID 150 (M): H 7.760 7.760 7.461 0.299 RESID 151 (L): N 121.200 121.200 122.556 -1.356 RESID 151 (L): HA 4.270 4.270 4.450 -0.180 RESID 151 (L): C 177.100 177.100 175.902 1.198 RESID 151 (L): CA 55.400 55.400 54.304 1.095 RESID 151 (L): CB 42.300 42.300 42.413 -0.113 RESID 151 (L): H 7.690 7.690 8.404 -0.714 RESID 152 (R): N 121.800 121.800 125.013 -3.213 RESID 152 (R): HA 4.240 4.240 4.372 -0.132 RESID 152 (R): C 176.000 176.000 175.728 0.272 RESID 152 (R): CA 56.200 56.200 56.076 0.124 RESID 152 (R): CB 30.900 30.900 29.549 1.351 RESID 152 (R): H 8.120 8.120 8.783 -0.663 RESID 153 (R): N 123.100 123.100 118.838 4.262 RESID 153 (R): HA 4.360 4.360 4.377 -0.017 RESID 153 (R): C 174.900 174.900 174.486 0.414 RESID 153 (R): CA 56.000 56.000 56.425 -0.425 RESID 153 (R): CB 31.000 31.000 31.355 -0.355 RESID 153 (R): H 8.380 8.380 7.526 0.854 N HA C CA CB H RESID 3 (N): 1.833 -0.050 1.218 1.066 0.889 -0.698 RESID 4 (L): -2.696 0.034 -0.486 -0.159 0.210 0.364 RESID 5 (K): 1.337 -0.071 -0.339 1.218 0.293 0.093 RESID 6 (H): -1.016 -0.074 0.568 -0.136 0.553 -0.045 RESID 7 (I): -0.909 -0.086 -0.869 0.571 0.672 -0.302 RESID 8 (I): 0.394 0.144 0.153 -0.263 1.034 -0.461 RESID 9 (T): 0.808 -0.050 -0.256 0.560 -0.032 0.717 RESID 10 (L): 0.469 -0.041 0.503 1.169 1.039 0.479 RESID 11 (G): 0.611 ----- -1.580 0.396 ----- 0.105 RESID 12 (Q): -0.508 -0.392 0.881 1.821 -0.520 0.471 RESID 13 (V): 0.546 0.008 0.706 -0.033 0.430 0.482 RESID 14 (I): 2.125 -0.054 0.349 0.417 0.561 -0.002 RESID 15 (H): 0.523 -0.498 -0.860 2.260 -0.256 0.637 RESID 16 (K): -1.990 -0.093 0.291 0.757 0.280 -0.423 RESID 17 (R): -1.793 -0.009 2.049 -0.237 0.248 -0.452 RESID 18 (C): 3.308 -0.260 1.004 5.027 -0.405 0.997 RESID 19 (E): -0.921 -0.139 -0.605 -0.096 0.398 -0.195 RESID 20 (E): 0.633 -0.036 0.139 -0.203 0.669 -0.324 RESID 21 (M): 1.675 0.017 1.377 -0.113 0.697 -0.178 RESID 22 (K): -3.587 -0.404 -0.437 1.214 0.290 -0.070 RESID 23 (Y): -1.427 0.323 -1.111 -2.915 -0.096 -0.290 RESID 24 (C): -4.286 -0.440 -1.337 0.650 0.334 -0.619 RESID 25 (K): -3.097 -0.223 1.299 1.631 1.293 -0.426 RESID 26 (K): 1.694 0.106 2.154 -0.721 -1.449 2.280 RESID 27 (Q): 2.520 0.203 2.247 0.862 3.454 2.229 RESID 28 (C): 0.405 0.439 -0.432 0.881 -0.056 0.443 RESID 29 (R): -0.162 0.145 0.370 0.418 0.008 0.213 RESID 30 (R): -0.031 -0.170 -0.525 -0.442 -0.549 0.567 RESID 31 (L): -0.633 0.139 0.012 0.393 -0.766 -1.018 RESID 32 (G): 0.206 ----- -0.357 1.025 ----- -0.046 RESID 33 (H): -1.707 0.089 1.171 0.813 0.568 0.168 RESID 34 (R): 2.827 -0.172 1.115 0.308 0.172 0.158 RESID 35 (V): -2.400 -0.045 -0.836 1.363 -0.259 0.286 RESID 36 (L): -1.711 0.085 0.765 0.188 0.292 -0.945 RESID 37 (G): -0.256 ----- 0.223 -0.024 ----- 0.158 RESID 38 (L): 0.376 0.000 -1.056 0.361 -0.547 0.181 RESID 39 (I): -7.677 0.150 0.961 -0.772 0.459 -0.029 RESID 40 (K): 0.251 -0.037 ----- 0.986 -0.056 -0.978 RESID 41 (P): ----- 0.077 -0.102 0.002 0.152 ----- RESID 42 (L): -4.304 0.077 -0.414 -0.651 -0.805 -0.505 RESID 43 (E): 0.941 -0.029 0.331 -0.011 0.674 0.121 RESID 44 (M): 1.253 0.053 0.494 0.029 -0.388 0.007 RESID 45 (L): 2.169 -0.158 -0.698 -1.046 -0.969 -0.216 RESID 46 (Q): -0.299 -0.127 -1.186 -0.464 1.324 -0.627 RESID 47 (D): 0.145 0.247 -1.509 -1.585 0.681 -0.287 RESID 48 (Q): 3.522 0.116 -0.470 -0.782 0.459 0.316 RESID 49 (G): 0.371 ----- -0.631 0.028 ----- 0.479 RESID 50 (K): 1.146 0.245 -0.094 -1.393 0.443 -0.250 RESID 51 (R): 1.405 -0.050 2.015 0.388 -1.312 0.477 RESID 52 (S): -0.169 -0.208 0.572 -0.190 0.335 -0.428 RESID 53 (V): -0.044 -0.017 ----- 0.701 -0.108 0.146 RESID 54 (P): ----- -0.027 0.301 -0.105 2.244 ----- RESID 55 (S): 0.810 -0.012 -0.518 1.577 -1.081 0.877 RESID 56 (E): -1.085 0.103 0.758 -0.544 -0.543 -0.042 RESID 57 (K): 0.636 -0.085 1.172 0.580 0.571 0.555 RESID 58 (L): 2.418 0.002 -0.171 0.298 -0.828 0.608 RESID 59 (T): 4.535 -0.255 0.392 0.895 -0.017 0.161 RESID 60 (T): 1.102 -0.069 0.308 0.686 -0.260 0.872 RESID 61 (A): -0.239 -0.029 0.264 0.531 0.357 0.305 RESID 62 (M): 0.697 -0.143 -0.455 -0.175 0.266 0.290 RESID 63 (N): 0.910 0.064 1.180 -0.462 -0.649 -0.465 RESID 64 (R): 1.917 0.039 0.203 0.206 0.586 0.422 RESID 65 (F): 0.796 0.164 -0.538 1.142 0.438 -0.314 RESID 66 (K): 0.100 -0.162 -1.245 1.032 0.196 -0.264 RESID 67 (A): -2.341 0.097 1.083 0.242 -0.559 -0.364 RESID 68 (A): 0.440 0.217 0.219 0.221 -0.749 -0.454 RESID 69 (L): -0.470 -0.002 0.128 -0.716 -0.163 -0.354 RESID 70 (E): 3.010 0.127 1.633 -0.047 0.386 0.686 RESID 71 (E): 3.270 -0.033 0.859 0.296 0.966 0.692 RESID 72 (A): -0.496 -0.195 -1.229 0.429 -0.751 0.572 RESID 73 (N): -1.760 0.114 -0.168 -0.398 0.485 -0.297 RESID 74 (G): -2.967 ----- 0.729 0.088 ----- -0.549 RESID 75 (E): 0.653 0.326 -0.814 -0.831 0.197 -0.195 RESID 76 (I): 1.531 -0.069 0.778 0.258 -0.269 -0.278 RESID 77 (E): 0.620 -0.152 0.684 0.559 -0.434 -0.210 RESID 78 (K): 1.624 -0.136 1.061 1.591 0.098 -0.683 RESID 79 (F): 0.080 0.097 -2.062 0.949 -1.954 0.619 RESID 80 (S): -0.994 0.257 -0.597 -0.095 -0.310 0.298 RESID 81 (N): 0.614 0.234 ----- -0.575 1.523 -0.633 RESID 82 (R): 0.846 0.605 0.077 0.501 0.839 0.384 RESID 83 (S): 1.224 -0.288 1.114 0.944 -0.740 -0.007 RESID 84 (N): 0.083 -0.065 1.269 -0.216 -1.160 0.205 RESID 85 (I): -0.352 -0.164 -0.481 -0.388 0.593 0.096 RESID 86 (C): 1.907 0.196 0.062 0.219 0.310 0.236 RESID 87 (R): 0.404 -0.214 -0.326 0.100 -0.079 0.408 RESID 88 (F): -1.191 -0.204 -0.192 1.185 0.922 -0.712 RESID 89 (L): -2.046 0.455 0.139 -0.020 0.738 0.206 RESID 90 (T): -0.396 -0.135 -1.318 -0.170 0.124 0.144 RESID 91 (A): 0.709 -0.055 0.115 0.709 0.600 -0.495 RESID 92 (S): -0.316 -0.057 ----- -1.067 2.248 -0.321 RESID 93 (Q): 2.963 -0.043 -0.129 -1.098 -0.441 0.123 RESID 94 (D): 1.858 -0.224 ----- -0.195 -0.170 -0.839 RESID 95 (K): -2.206 ----- ----- ----- ----- -0.389 RESID 96 (I): ----- -0.166 0.466 0.685 -1.641 ----- RESID 97 (L): 3.894 -0.472 -0.710 -0.517 0.926 -0.557 RESID 98 (F): 1.173 -0.142 0.028 2.098 0.327 0.120 RESID 99 (K): -4.703 -0.172 0.878 1.363 0.884 -0.616 RESID 100 (D): -1.122 0.172 0.486 0.779 -0.188 -0.048 RESID 101 (V): 3.248 0.001 -0.510 0.499 0.547 0.359 RESID 102 (N): 2.838 0.012 0.895 -0.029 0.186 1.064 RESID 103 (R): 1.694 0.026 -0.042 -0.196 -0.697 -0.243 RESID 104 (K): -1.066 -0.061 0.570 0.947 -0.225 0.393 RESID 105 (L): -3.223 -0.155 -0.175 0.411 0.525 -0.040 RESID 106 (S): -2.898 -0.552 0.623 -0.947 0.099 0.132 RESID 107 (D): -0.301 0.093 1.081 0.178 -0.136 0.844 RESID 108 (V): 0.097 0.232 1.024 -1.078 0.208 1.182 RESID 109 (W): 0.918 0.350 -0.064 0.374 0.207 0.987 RESID 110 (K): 1.692 -0.053 -0.929 0.402 0.178 0.298 RESID 111 (E): -2.255 -0.139 -0.496 0.553 0.299 -0.653 RESID 112 (L): -2.955 -0.414 -0.160 0.603 0.134 0.031 RESID 113 (S): -1.399 -0.370 0.335 0.427 -0.198 0.502 RESID 114 (L): 0.193 0.002 1.474 0.444 1.179 -0.430 RESID 115 (L): -0.140 0.070 0.321 0.615 1.187 0.150 RESID 116 (L): -1.817 0.017 -0.119 -0.546 -0.225 0.188 RESID 117 (Q): 2.320 0.153 -0.161 -0.076 0.112 -0.436 RESID 118 (V): -1.375 -0.020 0.484 0.360 1.129 0.539 RESID 119 (E): -0.254 0.103 -1.002 0.100 0.904 0.335 RESID 120 (Q): -3.228 0.076 -1.899 -1.186 -1.176 -0.686 RESID 121 (R): -0.112 -0.009 -0.089 -0.425 -0.293 -0.488 RESID 122 (M): 2.730 -0.228 ----- 0.312 2.202 0.269 RESID 123 (P): ----- 0.054 0.598 -0.769 -0.444 ----- RESID 124 (V): -1.306 -0.280 0.871 0.837 -1.526 -0.046 RESID 125 (S): 3.087 -0.063 ----- 0.176 -0.290 0.135 RESID 126 (P): ----- 0.053 0.810 0.392 1.933 ----- RESID 127 (I): 0.897 0.112 -0.600 -0.346 3.221 -0.793 RESID 128 (S): 1.206 0.362 -1.346 -3.376 0.245 -0.722 RESID 129 (Q): 6.206 0.014 -0.771 -0.039 0.297 0.029 RESID 130 (G): 1.769 ----- 1.217 0.192 ----- -0.081 RESID 131 (A): 0.932 1.140 1.185 1.969 0.278 -0.267 RESID 132 (S): -1.944 0.124 0.335 -1.035 1.396 1.072 RESID 133 (W): 0.336 0.153 0.268 0.050 2.009 1.247 RESID 134 (A): -1.204 -0.083 0.776 0.668 0.149 0.253 RESID 135 (Q): 2.262 0.053 0.504 0.329 0.417 -0.102 RESID 136 (E): 1.100 -0.374 -0.914 -0.146 0.069 -0.020 RESID 137 (D): -2.484 -0.214 -0.598 -0.288 0.297 -0.029 RESID 138 (Q): -2.224 -0.282 -0.070 0.494 0.434 -0.183 RESID 139 (Q): -0.024 0.015 0.212 -0.256 0.034 -0.164 RESID 140 (D): 2.308 -0.594 -0.271 0.809 -0.070 0.474 RESID 141 (A): -3.393 0.122 1.844 0.325 0.880 0.790 RESID 142 (D): 0.985 0.039 -0.421 0.113 0.504 -0.683 RESID 143 (E): 1.496 -0.186 1.387 0.855 -0.176 0.188 RESID 144 (D): -0.198 0.284 1.152 -0.090 0.383 0.575 RESID 145 (R): 3.997 0.003 -0.509 0.107 -0.127 0.515 RESID 146 (R): 0.362 -0.116 0.220 0.845 0.264 -0.097 RESID 147 (A): -3.271 -0.016 0.209 -0.828 0.549 -0.163 RESID 148 (F): 2.132 -0.449 -0.295 1.947 1.685 -0.121 RESID 149 (Q): 0.421 0.778 -0.457 -1.377 -0.135 0.476 RESID 150 (M): 5.103 -0.156 -0.639 -0.103 -0.819 0.299 RESID 151 (L): -1.356 -0.180 1.198 1.095 -0.113 -0.714 RESID 152 (R): -3.213 -0.132 0.272 0.124 1.351 -0.663 RESID 153 (R): 4.262 -0.017 0.414 -0.425 -0.355 0.854 DATA CS_STAT_INFO N RMS: 2.091 ppm Count: 147 Average Difference: -0.155 +/- 2.092 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 157 Average Difference: 0.011 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 144 Average Difference: -0.142 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 151 Average Difference: -0.212 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 145 Average Difference: -0.227 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 147 Average Difference: -0.056 +/- 0.554 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.758 -0.758 RESID 2 (E): HA 3.980 3.980 4.086 -0.106 RESID 2 (E): C 178.400 178.400 177.906 0.494 RESID 2 (E): CA 59.400 59.400 59.081 0.319 RESID 2 (E): CB 29.200 29.200 29.370 -0.170 RESID 2 (E): H 8.140 8.140 8.834 -0.694 RESID 3 (N): N 117.300 117.300 116.183 1.117 RESID 3 (N): HA 4.640 4.640 4.657 -0.017 RESID 3 (N): C 177.900 177.900 177.110 0.790 RESID 3 (N): CA 55.800 55.800 55.049 0.751 RESID 3 (N): CB 39.000 39.000 37.841 1.159 RESID 3 (N): H 7.960 7.960 8.716 -0.756 RESID 4 (L): N 119.700 119.700 123.266 -3.566 RESID 4 (L): HA 4.030 4.030 3.958 0.072 RESID 4 (L): C 177.900 177.900 178.475 -0.575 RESID 4 (L): CA 58.400 58.400 59.086 -0.686 RESID 4 (L): CB 42.000 42.000 41.988 0.012 RESID 4 (L): H 8.450 8.450 7.928 0.522 RESID 5 (K): N 118.200 118.200 116.505 1.695 RESID 5 (K): HA 3.940 3.940 3.997 -0.057 RESID 5 (K): C 179.200 179.200 178.735 0.465 RESID 5 (K): CA 60.000 60.000 59.662 0.338 RESID 5 (K): CB 31.900 31.900 31.971 -0.071 RESID 5 (K): H 7.940 7.940 8.015 -0.075 RESID 6 (H): N 118.400 118.400 119.464 -1.064 RESID 6 (H): HA 4.420 4.420 4.480 -0.060 RESID 6 (H): C 178.200 178.200 177.465 0.735 RESID 6 (H): CA 59.100 59.100 58.486 0.614 RESID 6 (H): CB 30.900 30.900 29.839 1.061 RESID 6 (H): H 7.710 7.710 7.462 0.248 RESID 7 (I): N 120.300 120.300 121.589 -1.289 RESID 7 (I): HA 3.440 3.440 3.383 0.057 RESID 7 (I): C 176.500 176.500 177.605 -1.105 RESID 7 (I): CA 66.000 66.000 66.023 -0.023 RESID 7 (I): CB 38.700 38.700 37.896 0.804 RESID 7 (I): H 7.950 7.950 8.462 -0.512 RESID 8 (I): N 120.200 120.200 119.077 1.123 RESID 8 (I): HA 3.580 3.580 3.460 0.120 RESID 8 (I): C 178.000 178.000 178.177 -0.177 RESID 8 (I): CA 65.800 65.800 65.909 -0.109 RESID 8 (I): CB 38.600 38.600 37.498 1.102 RESID 8 (I): H 8.450 8.450 8.852 -0.402 RESID 9 (T): N 115.400 115.400 114.521 0.879 RESID 9 (T): HA 3.880 3.880 3.973 -0.093 RESID 9 (T): C 176.300 176.300 176.446 -0.146 RESID 9 (T): CA 66.900 66.900 66.238 0.662 RESID 9 (T): CB 68.800 68.800 68.868 -0.068 RESID 9 (T): H 8.120 8.120 7.528 0.592 RESID 10 (L): N 122.100 122.100 121.326 0.774 RESID 10 (L): HA 4.050 4.050 4.104 -0.054 RESID 10 (L): C 178.800 178.800 178.331 0.469 RESID 10 (L): CA 57.900 57.900 56.760 1.140 RESID 10 (L): CB 42.300 42.300 41.148 1.152 RESID 10 (L): H 7.950 7.950 7.822 0.128 RESID 11 (G): N 105.800 105.800 105.112 0.688 RESID 11 (G): C 174.700 174.700 176.273 -1.573 RESID 11 (G): CA 47.500 47.500 47.078 0.422 RESID 11 (G): H 8.660 8.660 8.508 0.152 RESID 12 (Q): N 119.600 119.600 119.893 -0.293 RESID 12 (Q): HA 3.990 3.990 4.342 -0.352 RESID 12 (Q): C 179.600 179.600 178.687 0.913 RESID 12 (Q): CA 59.300 59.300 57.722 1.578 RESID 12 (Q): CB 27.900 27.900 28.381 -0.481 RESID 12 (Q): H 8.050 8.050 7.509 0.541 RESID 13 (V): N 122.600 122.600 121.715 0.885 RESID 13 (V): HA 3.670 3.670 3.669 0.001 RESID 13 (V): C 178.500 178.500 177.982 0.518 RESID 13 (V): CA 66.700 66.700 66.305 0.395 RESID 13 (V): CB 31.900 31.900 31.127 0.773 RESID 13 (V): H 8.300 8.300 7.860 0.440 RESID 14 (I): N 121.000 121.000 118.810 2.190 RESID 14 (I): HA 3.470 3.470 3.500 -0.030 RESID 14 (I): C 177.700 177.700 177.485 0.215 RESID 14 (I): CA 65.800 65.800 65.313 0.487 RESID 14 (I): CB 38.400 38.400 37.648 0.752 RESID 14 (I): H 8.480 8.480 8.537 -0.057 RESID 15 (H): N 118.900 118.900 118.451 0.449 RESID 15 (H): HA 3.900 3.900 4.453 -0.553 RESID 15 (H): C 176.200 176.200 177.103 -0.903 RESID 15 (H): CA 61.300 61.300 59.053 2.248 RESID 15 (H): CB 30.000 30.000 30.245 -0.245 RESID 15 (H): H 8.250 8.250 7.594 0.656 RESID 16 (K): N 118.500 118.500 119.956 -1.456 RESID 16 (K): HA 3.670 3.670 3.693 -0.023 RESID 16 (K): C 179.200 179.200 178.891 0.309 RESID 16 (K): CA 59.500 59.500 59.140 0.360 RESID 16 (K): CB 32.500 32.500 32.194 0.306 RESID 16 (K): H 7.820 7.820 8.207 -0.387 RESID 17 (R): N 117.600 117.600 118.728 -1.128 RESID 17 (R): HA 3.960 3.960 4.117 -0.157 RESID 17 (R): C 180.600 180.600 177.580 3.020 RESID 17 (R): CA 59.200 59.200 59.092 0.108 RESID 17 (R): CB 30.500 30.500 30.270 0.230 RESID 17 (R): H 8.330 8.330 8.646 -0.316 RESID 18 (C): N 118.100 118.100 114.905 3.195 RESID 18 (C): HA 3.890 3.890 4.262 -0.372 RESID 18 (C): C 177.300 177.300 177.703 -0.403 RESID 18 (C): CA 65.900 65.900 60.357 5.543 RESID 18 (C): CB 27.600 27.600 28.267 -0.667 RESID 18 (C): H 8.550 8.550 7.547 1.003 RESID 19 (E): N 117.900 117.900 120.579 -2.679 RESID 19 (E): HA 3.810 3.810 4.073 -0.263 RESID 19 (E): C 177.100 177.100 177.430 -0.330 RESID 19 (E): CA 58.300 58.300 59.146 -0.846 RESID 19 (E): CB 30.000 30.000 29.638 0.362 RESID 19 (E): H 7.540 7.540 7.790 -0.250 RESID 20 (E): N 115.400 115.400 113.406 1.994 RESID 20 (E): HA 4.220 4.220 4.371 -0.151 RESID 20 (E): C 177.100 177.100 176.765 0.335 RESID 20 (E): CA 55.900 55.900 55.160 0.740 RESID 20 (E): CB 30.600 30.600 29.436 1.164 RESID 20 (E): H 7.190 7.190 7.511 -0.321 RESID 21 (M): N 120.500 120.500 120.642 -0.142 RESID 21 (M): HA 4.260 4.260 4.298 -0.038 RESID 21 (M): C 177.800 177.800 176.423 1.377 RESID 21 (M): CA 56.400 56.400 55.607 0.793 RESID 21 (M): CB 33.300 33.300 32.308 0.992 RESID 21 (M): H 6.940 6.940 7.295 -0.355 RESID 22 (K): N 120.500 120.500 124.202 -3.702 RESID 22 (K): HA 3.950 3.950 4.248 -0.298 RESID 22 (K): C 175.400 175.400 176.112 -0.712 RESID 22 (K): CA 57.000 57.000 55.859 1.141 RESID 22 (K): CB 33.600 33.600 32.917 0.683 RESID 22 (K): H 8.760 8.760 8.794 -0.034 RESID 23 (Y): N 115.500 115.500 117.296 -1.796 RESID 23 (Y): HA 4.910 4.910 4.714 0.196 RESID 23 (Y): C 173.700 173.700 175.615 -1.915 RESID 23 (Y): CA 55.000 55.000 57.067 -2.067 RESID 23 (Y): CB 41.900 41.900 41.526 0.374 RESID 23 (Y): H 7.260 7.260 7.601 -0.341 RESID 24 (C): N 113.600 113.600 117.366 -3.766 RESID 24 (C): HA 3.700 3.700 3.991 -0.291 RESID 24 (C): C 174.700 174.700 175.964 -1.264 RESID 24 (C): CA 60.400 60.400 59.556 0.844 RESID 24 (C): CB 26.100 26.100 26.128 -0.028 RESID 24 (C): H 8.720 8.720 9.360 -0.640 RESID 25 (K): N 115.800 115.800 119.543 -3.743 RESID 25 (K): HA 3.580 3.580 3.990 -0.410 RESID 25 (K): C 179.800 179.800 178.123 1.677 RESID 25 (K): CA 60.700 60.700 58.842 1.859 RESID 25 (K): CB 33.300 33.300 32.247 1.053 RESID 25 (K): H 8.050 8.050 8.540 -0.490 RESID 26 (K): N 121.000 121.000 120.601 0.399 RESID 26 (K): HA 3.990 3.990 3.891 0.099 RESID 26 (K): C 181.300 181.300 179.107 2.193 RESID 26 (K): CA 59.000 59.000 59.729 -0.729 RESID 26 (K): CB 30.400 30.400 31.677 -1.277 RESID 26 (K): H 10.600 10.600 8.204 2.397 RESID 27 (Q): N 120.500 120.500 118.325 2.175 RESID 27 (Q): HA 3.970 3.970 4.225 -0.255 RESID 27 (Q): C 180.200 180.200 178.852 1.348 RESID 27 (Q): CA 59.300 59.300 59.002 0.298 RESID 27 (Q): CB 32.100 32.100 28.771 3.329 RESID 27 (Q): H 9.890 9.890 8.245 1.645 RESID 28 (C): N 118.800 118.800 119.081 -0.281 RESID 28 (C): HA 4.210 4.210 3.731 0.479 RESID 28 (C): C 176.200 176.200 176.273 -0.073 RESID 28 (C): CA 64.300 64.300 64.929 -0.629 RESID 28 (C): CB 26.800 26.800 27.764 -0.964 RESID 28 (C): H 8.550 8.550 8.215 0.335 RESID 29 (R): N 119.300 119.300 119.165 0.135 RESID 29 (R): HA 3.870 3.870 3.912 -0.042 RESID 29 (R): C 178.900 178.900 178.228 0.672 RESID 29 (R): CA 59.300 59.300 58.891 0.409 RESID 29 (R): CB 29.200 29.200 29.205 -0.005 RESID 29 (R): H 8.700 8.700 8.742 -0.042 RESID 30 (R): N 119.700 119.700 119.242 0.458 RESID 30 (R): HA 3.890 3.890 4.090 -0.200 RESID 30 (R): C 178.000 178.000 178.293 -0.293 RESID 30 (R): CA 58.200 58.200 58.712 -0.512 RESID 30 (R): CB 29.100 29.100 29.891 -0.791 RESID 30 (R): H 7.810 7.810 7.285 0.525 RESID 31 (L): N 120.600 120.600 121.662 -1.062 RESID 31 (L): HA 4.040 4.040 3.564 0.476 RESID 31 (L): C 178.400 178.400 178.550 -0.150 RESID 31 (L): CA 58.300 58.300 57.704 0.596 RESID 31 (L): CB 40.200 40.200 40.285 -0.085 RESID 31 (L): H 7.310 7.310 8.071 -0.761 RESID 32 (G): N 105.200 105.200 104.542 0.658 RESID 32 (G): C 175.600 175.600 175.797 -0.197 RESID 32 (G): CA 48.400 48.400 47.105 1.295 RESID 32 (G): H 7.960 7.960 7.870 0.090 RESID 33 (H): N 120.500 120.500 122.439 -1.939 RESID 33 (H): HA 4.230 4.230 4.152 0.078 RESID 33 (H): C 179.400 179.400 177.999 1.401 RESID 33 (H): CA 59.600 59.600 59.536 0.064 RESID 33 (H): CB 30.600 30.600 30.109 0.491 RESID 33 (H): H 8.340 8.340 7.869 0.471 RESID 34 (R): N 121.900 121.900 118.669 3.231 RESID 34 (R): HA 3.870 3.870 3.965 -0.095 RESID 34 (R): C 179.600 179.600 178.445 1.155 RESID 34 (R): CA 59.500 59.500 59.192 0.308 RESID 34 (R): CB 30.100 30.100 29.736 0.364 RESID 34 (R): H 8.680 8.680 8.550 0.130 RESID 35 (V): N 118.500 118.500 120.847 -2.347 RESID 35 (V): HA 3.410 3.410 3.394 0.016 RESID 35 (V): C 177.600 177.600 177.740 -0.140 RESID 35 (V): CA 67.800 67.800 66.418 1.382 RESID 35 (V): CB 31.300 31.300 31.497 -0.198 RESID 35 (V): H 8.500 8.500 7.705 0.795 RESID 36 (L): N 118.300 118.300 119.110 -0.810 RESID 36 (L): HA 3.900 3.900 3.745 0.155 RESID 36 (L): C 179.600 179.600 179.162 0.438 RESID 36 (L): CA 58.000 58.000 57.700 0.300 RESID 36 (L): CB 41.400 41.400 41.062 0.338 RESID 36 (L): H 7.890 7.890 8.640 -0.750 RESID 37 (G): N 104.900 104.900 104.961 -0.061 RESID 37 (G): C 175.700 175.700 175.211 0.489 RESID 37 (G): CA 46.700 46.700 46.785 -0.085 RESID 37 (G): H 7.760 7.760 7.506 0.254 RESID 38 (L): N 120.500 120.500 119.768 0.732 RESID 38 (L): HA 3.590 3.590 3.530 0.060 RESID 38 (L): C 176.900 176.900 177.969 -1.069 RESID 38 (L): CA 56.500 56.500 56.075 0.425 RESID 38 (L): CB 41.600 41.600 42.143 -0.543 RESID 38 (L): H 7.720 7.720 7.426 0.294 RESID 39 (I): N 108.700 108.700 115.573 -6.873 RESID 39 (I): HA 4.190 4.190 4.050 0.140 RESID 39 (I): C 178.100 178.100 177.052 1.048 RESID 39 (I): CA 62.700 62.700 63.249 -0.549 RESID 39 (I): CB 38.500 38.500 37.935 0.565 RESID 39 (I): H 7.540 7.540 7.220 0.320 RESID 40 (K): N 122.800 122.800 121.879 0.921 RESID 40 (K): HA 4.430 4.430 4.107 0.323 RESID 40 (K): CA 60.700 60.700 60.143 0.557 RESID 40 (K): CB 29.400 29.400 29.422 -0.021 RESID 40 (K): H 7.600 7.600 8.472 -0.872 RESID 41 (P): HA 4.430 4.430 4.353 0.077 RESID 41 (P): C 178.700 178.700 179.335 -0.635 RESID 41 (P): CA 65.500 65.500 65.459 0.041 RESID 41 (P): CB 31.600 31.600 31.398 0.202 RESID 42 (L): N 114.400 114.400 119.242 -4.842 RESID 42 (L): HA 4.060 4.060 4.011 0.049 RESID 42 (L): C 178.800 178.800 178.927 -0.127 RESID 42 (L): CA 57.100 57.100 57.721 -0.621 RESID 42 (L): CB 40.300 40.300 41.000 -0.700 RESID 42 (L): H 7.200 7.200 7.767 -0.567 RESID 43 (E): N 119.200 119.200 118.061 1.139 RESID 43 (E): HA 3.920 3.920 3.975 -0.055 RESID 43 (E): C 179.100 179.100 178.725 0.375 RESID 43 (E): CA 59.500 59.500 59.559 -0.059 RESID 43 (E): CB 30.100 30.100 29.342 0.758 RESID 43 (E): H 8.120 8.120 8.004 0.116 RESID 44 (M): N 116.500 116.500 115.516 0.984 RESID 44 (M): HA 4.310 4.310 4.297 0.013 RESID 44 (M): C 177.900 177.900 177.587 0.313 RESID 44 (M): CA 57.600 57.600 57.669 -0.069 RESID 44 (M): CB 32.500 32.500 32.747 -0.247 RESID 44 (M): H 7.600 7.600 7.607 -0.007 RESID 45 (L): N 119.900 119.900 118.788 1.112 RESID 45 (L): HA 4.150 4.150 4.266 -0.116 RESID 45 (L): C 178.000 178.000 178.900 -0.900 RESID 45 (L): CA 56.600 56.600 58.012 -1.412 RESID 45 (L): CB 42.000 42.000 42.625 -0.625 RESID 45 (L): H 7.620 7.620 7.871 -0.251 RESID 46 (Q): N 118.300 118.300 118.449 -0.149 RESID 46 (Q): HA 4.020 4.020 4.112 -0.092 RESID 46 (Q): C 176.500 176.500 178.268 -1.768 RESID 46 (Q): CA 57.700 57.700 58.320 -0.620 RESID 46 (Q): CB 29.500 29.500 27.930 1.570 RESID 46 (Q): H 7.950 7.950 8.627 -0.677 RESID 47 (D): N 119.000 119.000 119.866 -0.866 RESID 47 (D): HA 4.570 4.570 4.406 0.164 RESID 47 (D): C 176.900 176.900 177.997 -1.097 RESID 47 (D): CA 55.300 55.300 56.727 -1.427 RESID 47 (D): CB 41.300 41.300 40.956 0.344 RESID 47 (D): H 7.890 7.890 7.784 0.106 RESID 48 (Q): N 119.500 119.500 116.445 3.055 RESID 48 (Q): HA 4.230 4.230 4.262 -0.032 RESID 48 (Q): C 177.200 177.200 177.362 -0.162 RESID 48 (Q): CA 56.700 56.700 56.621 0.079 RESID 48 (Q): CB 29.300 29.300 30.012 -0.712 RESID 48 (Q): H 8.080 8.080 7.950 0.130 RESID 49 (G): N 108.100 108.100 106.474 1.626 RESID 49 (G): C 174.300 174.300 173.827 0.473 RESID 49 (G): CA 46.000 46.000 44.673 1.327 RESID 49 (G): H 8.270 8.270 8.125 0.145 RESID 50 (K): N 120.200 120.200 121.462 -1.262 RESID 50 (K): HA 4.320 4.320 3.923 0.397 RESID 50 (K): C 176.400 176.400 175.489 0.911 RESID 50 (K): CA 56.500 56.500 56.742 -0.242 RESID 50 (K): CB 32.900 32.900 31.625 1.275 RESID 50 (K): H 8.130 8.130 8.503 -0.373 RESID 51 (R): N 121.300 121.300 116.915 4.385 RESID 51 (R): HA 4.460 4.460 4.068 0.392 RESID 51 (R): C 176.100 176.100 174.024 2.076 RESID 51 (R): CA 56.000 56.000 56.908 -0.908 RESID 51 (R): CB 31.200 31.200 30.609 0.591 RESID 51 (R): H 8.260 8.260 8.078 0.182 RESID 52 (S): N 116.900 116.900 116.416 0.484 RESID 52 (S): HA 4.550 4.550 4.641 -0.091 RESID 52 (S): C 173.900 173.900 173.353 0.547 RESID 52 (S): CA 57.800 57.800 57.838 -0.038 RESID 52 (S): CB 64.300 64.300 64.981 -0.681 RESID 52 (S): H 8.150 8.150 8.301 -0.151 RESID 53 (V): N 124.300 124.300 125.518 -1.218 RESID 53 (V): HA 4.290 4.290 4.421 -0.131 RESID 53 (V): CA 60.400 60.400 58.498 1.902 RESID 53 (V): CB 32.500 32.500 33.026 -0.526 RESID 53 (V): H 8.420 8.420 8.606 -0.186 RESID 54 (P): HA 4.490 4.490 4.528 -0.038 RESID 54 (P): C 176.600 176.600 176.321 0.279 RESID 54 (P): CA 62.500 62.500 62.590 -0.090 RESID 54 (P): CB 32.600 32.600 30.372 2.228 RESID 55 (S): N 119.500 119.500 118.063 1.437 RESID 55 (S): HA 4.370 4.370 4.369 0.001 RESID 55 (S): C 175.500 175.500 175.871 -0.371 RESID 55 (S): CA 58.200 58.200 58.717 -0.517 RESID 55 (S): CB 64.200 64.200 64.570 -0.370 RESID 55 (S): H 8.970 8.970 8.404 0.566 RESID 56 (E): N 123.000 123.000 123.696 -0.696 RESID 56 (E): HA 4.140 4.140 4.039 0.101 RESID 56 (E): C 179.300 179.300 178.477 0.823 RESID 56 (E): CA 59.700 59.700 60.520 -0.820 RESID 56 (E): CB 29.200 29.200 29.626 -0.426 RESID 56 (E): H 9.030 9.030 9.072 -0.042 RESID 57 (K): N 118.900 118.900 118.708 0.192 RESID 57 (K): HA 4.000 4.000 4.078 -0.078 RESID 57 (K): C 179.400 179.400 178.729 0.671 RESID 57 (K): CA 59.600 59.600 59.108 0.492 RESID 57 (K): CB 32.700 32.700 31.301 1.399 RESID 57 (K): H 8.150 8.150 8.472 -0.322 RESID 58 (L): N 122.800 122.800 120.597 2.203 RESID 58 (L): HA 4.100 4.100 4.149 -0.049 RESID 58 (L): C 178.200 178.200 178.604 -0.404 RESID 58 (L): CA 58.300 58.300 58.228 0.072 RESID 58 (L): CB 40.500 40.500 41.288 -0.788 RESID 58 (L): H 8.420 8.420 7.891 0.529 RESID 59 (T): N 117.800 117.800 113.278 4.522 RESID 59 (T): HA 3.730 3.730 4.037 -0.307 RESID 59 (T): C 176.800 176.800 176.899 -0.099 RESID 59 (T): CA 67.500 67.500 66.724 0.776 RESID 59 (T): CB 68.400 68.400 68.496 -0.096 RESID 59 (T): H 8.600 8.600 7.988 0.612 RESID 60 (T): N 118.300 118.300 117.286 1.014 RESID 60 (T): HA 3.980 3.980 4.066 -0.086 RESID 60 (T): C 176.400 176.400 176.092 0.308 RESID 60 (T): CA 66.900 66.900 66.428 0.472 RESID 60 (T): CB 68.400 68.400 68.591 -0.191 RESID 60 (T): H 8.390 8.390 7.796 0.594 RESID 61 (A): N 124.900 124.900 124.497 0.403 RESID 61 (A): HA 4.120 4.120 4.105 0.015 RESID 61 (A): C 180.000 180.000 179.599 0.401 RESID 61 (A): CA 55.800 55.800 55.375 0.425 RESID 61 (A): CB 18.800 18.800 18.280 0.520 RESID 61 (A): H 8.090 8.090 7.775 0.315 RESID 62 (M): N 118.300 118.300 117.408 0.892 RESID 62 (M): HA 4.110 4.110 4.263 -0.153 RESID 62 (M): C 178.300 178.300 178.693 -0.393 RESID 62 (M): CA 59.600 59.600 59.415 0.185 RESID 62 (M): CB 32.500 32.500 31.771 0.729 RESID 62 (M): H 8.820 8.820 8.844 -0.024 RESID 63 (N): N 119.500 119.500 118.961 0.539 RESID 63 (N): HA 4.580 4.580 4.542 0.038 RESID 63 (N): C 179.000 179.000 177.880 1.120 RESID 63 (N): CA 56.300 56.300 56.796 -0.496 RESID 63 (N): CB 37.700 37.700 38.395 -0.695 RESID 63 (N): H 8.320 8.320 8.796 -0.476 RESID 64 (R): N 122.500 122.500 120.584 1.916 RESID 64 (R): HA 4.190 4.190 4.143 0.047 RESID 64 (R): C 179.300 179.300 179.123 0.177 RESID 64 (R): CA 59.700 59.700 59.511 0.189 RESID 64 (R): CB 30.700 30.700 30.087 0.613 RESID 64 (R): H 8.560 8.560 8.270 0.290 RESID 65 (F): N 123.100 123.100 122.064 1.036 RESID 65 (F): HA 4.470 4.470 4.311 0.160 RESID 65 (F): C 176.400 176.400 176.934 -0.534 RESID 65 (F): CA 60.600 60.600 59.470 1.130 RESID 65 (F): CB 39.400 39.400 38.974 0.426 RESID 65 (F): H 8.560 8.560 8.890 -0.330 RESID 66 (K): N 119.800 119.800 120.021 -0.221 RESID 66 (K): HA 3.620 3.620 3.725 -0.105 RESID 66 (K): C 177.600 177.600 178.866 -1.266 RESID 66 (K): CA 60.700 60.700 59.688 1.012 RESID 66 (K): CB 32.500 32.500 32.226 0.274 RESID 66 (K): H 8.610 8.610 8.866 -0.256 RESID 67 (A): N 119.000 119.000 121.703 -2.703 RESID 67 (A): HA 4.230 4.230 4.036 0.194 RESID 67 (A): C 180.400 180.400 179.027 1.373 RESID 67 (A): CA 55.000 55.000 54.759 0.241 RESID 67 (A): CB 18.000 18.000 18.608 -0.608 RESID 67 (A): H 8.000 8.000 8.385 -0.385 RESID 68 (A): N 122.200 122.200 121.944 0.256 RESID 68 (A): HA 4.190 4.190 4.036 0.154 RESID 68 (A): C 179.800 179.800 179.650 0.150 RESID 68 (A): CA 55.200 55.200 54.837 0.363 RESID 68 (A): CB 17.800 17.800 18.489 -0.689 RESID 68 (A): H 7.950 7.950 8.338 -0.388 RESID 69 (L): N 118.900 118.900 119.420 -0.520 RESID 69 (L): HA 3.850 3.850 3.838 0.012 RESID 69 (L): C 179.200 179.200 179.000 0.200 RESID 69 (L): CA 57.500 57.500 58.141 -0.641 RESID 69 (L): CB 41.400 41.400 41.514 -0.114 RESID 69 (L): H 8.020 8.020 8.221 -0.201 RESID 70 (E): N 120.500 120.500 118.425 2.075 RESID 70 (E): HA 3.940 3.940 3.803 0.137 RESID 70 (E): C 180.500 180.500 179.299 1.201 RESID 70 (E): CA 59.900 59.900 59.728 0.172 RESID 70 (E): CB 29.200 29.200 28.936 0.264 RESID 70 (E): H 8.590 8.590 7.674 0.916 RESID 71 (E): N 122.200 122.200 119.586 2.614 RESID 71 (E): HA 4.070 4.070 4.066 0.004 RESID 71 (E): C 179.600 179.600 178.640 0.960 RESID 71 (E): CA 59.400 59.400 59.651 -0.251 RESID 71 (E): CB 29.400 29.400 28.989 0.411 RESID 71 (E): H 8.300 8.300 7.697 0.603 RESID 72 (A): N 122.800 122.800 121.707 1.093 RESID 72 (A): HA 3.890 3.890 4.014 -0.124 RESID 72 (A): C 178.500 178.500 179.663 -1.163 RESID 72 (A): CA 55.700 55.700 55.246 0.454 RESID 72 (A): CB 17.200 17.200 17.671 -0.471 RESID 72 (A): H 8.330 8.330 7.582 0.748 RESID 73 (N): N 115.700 115.700 117.314 -1.614 RESID 73 (N): HA 4.450 4.450 4.312 0.138 RESID 73 (N): C 177.600 177.600 177.675 -0.075 RESID 73 (N): CA 56.300 56.300 56.539 -0.239 RESID 73 (N): CB 38.900 38.900 38.409 0.491 RESID 73 (N): H 8.460 8.460 8.695 -0.235 RESID 74 (G): N 105.500 105.500 108.364 -2.864 RESID 74 (G): C 177.100 177.100 176.435 0.665 RESID 74 (G): CA 47.000 47.000 46.870 0.130 RESID 74 (G): H 8.070 8.070 8.665 -0.595 RESID 75 (E): N 123.500 123.500 122.750 0.750 RESID 75 (E): HA 4.110 4.110 3.823 0.287 RESID 75 (E): C 178.500 178.500 179.225 -0.725 RESID 75 (E): CA 58.700 58.700 59.406 -0.706 RESID 75 (E): CB 29.900 29.900 29.726 0.174 RESID 75 (E): H 8.110 8.110 8.320 -0.210 RESID 76 (I): N 120.300 120.300 119.342 0.958 RESID 76 (I): HA 3.820 3.820 3.902 -0.082 RESID 76 (I): C 178.300 178.300 178.536 -0.236 RESID 76 (I): CA 65.500 65.500 65.370 0.131 RESID 76 (I): CB 37.900 37.900 38.222 -0.322 RESID 76 (I): H 8.330 8.330 8.736 -0.406 RESID 77 (E): N 119.400 119.400 119.991 -0.591 RESID 77 (E): HA 3.920 3.920 3.955 -0.035 RESID 77 (E): C 180.200 180.200 178.283 1.917 RESID 77 (E): CA 59.700 59.700 59.359 0.341 RESID 77 (E): CB 29.300 29.300 29.546 -0.246 RESID 77 (E): H 7.860 7.860 8.119 -0.259 RESID 78 (K): N 121.600 121.600 118.291 3.309 RESID 78 (K): HA 3.900 3.900 4.024 -0.124 RESID 78 (K): C 179.200 179.200 178.167 1.033 RESID 78 (K): CA 59.900 59.900 58.473 1.427 RESID 78 (K): CB 32.300 32.300 32.303 -0.003 RESID 78 (K): H 7.760 7.760 8.260 -0.500 RESID 79 (F): N 115.900 115.900 116.623 -0.723 RESID 79 (F): HA 4.680 4.680 4.590 0.090 RESID 79 (F): C 174.100 174.100 176.523 -2.423 RESID 79 (F): CA 58.200 58.200 57.772 0.428 RESID 79 (F): CB 36.900 36.900 39.554 -2.654 RESID 79 (F): H 8.170 8.170 7.484 0.686 RESID 80 (S): N 113.300 113.300 115.312 -2.012 RESID 80 (S): HA 4.500 4.500 4.152 0.348 RESID 80 (S): C 173.700 173.700 174.736 -1.036 RESID 80 (S): CA 60.500 60.500 60.160 0.340 RESID 80 (S): CB 63.400 63.400 63.415 -0.015 RESID 80 (S): H 7.700 7.700 7.433 0.267 RESID 81 (N): N 119.500 119.500 118.916 0.584 RESID 81 (N): HA 4.970 4.970 4.641 0.329 RESID 81 (N): CA 52.100 52.100 52.697 -0.597 RESID 81 (N): CB 40.300 40.300 38.456 1.844 RESID 81 (N): H 7.290 7.290 7.924 -0.634 RESID 82 (R): N 127.400 127.400 127.500 -0.100 RESID 82 (R): HA 3.590 3.590 3.049 0.541 RESID 82 (R): C 177.700 177.700 177.463 0.237 RESID 82 (R): CA 59.800 59.800 59.219 0.581 RESID 82 (R): CB 30.100 30.100 28.801 1.299 RESID 82 (R): H 9.050 9.050 8.245 0.805 RESID 83 (S): N 114.600 114.600 113.846 0.754 RESID 83 (S): HA 3.930 3.930 4.230 -0.300 RESID 83 (S): C 177.100 177.100 176.616 0.484 RESID 83 (S): CA 62.200 62.200 61.080 1.120 RESID 83 (S): CB 62.000 62.000 62.578 -0.577 RESID 83 (S): H 8.390 8.390 8.341 0.049 RESID 84 (N): N 119.700 119.700 119.818 -0.118 RESID 84 (N): HA 4.600 4.600 4.635 -0.035 RESID 84 (N): C 179.100 179.100 177.801 1.299 RESID 84 (N): CA 55.400 55.400 55.726 -0.326 RESID 84 (N): CB 37.600 37.600 38.613 -1.013 RESID 84 (N): H 7.980 7.980 8.309 -0.329 RESID 85 (I): N 122.100 122.100 121.586 0.514 RESID 85 (I): HA 3.820 3.820 4.071 -0.251 RESID 85 (I): C 176.900 176.900 177.805 -0.905 RESID 85 (I): CA 64.700 64.700 65.399 -0.699 RESID 85 (I): CB 37.400 37.400 37.008 0.392 RESID 85 (I): H 7.760 7.760 7.744 0.016 RESID 86 (C): N 119.200 119.200 117.088 2.112 RESID 86 (C): HA 3.940 3.940 3.720 0.220 RESID 86 (C): C 177.400 177.400 176.278 1.122 RESID 86 (C): CA 63.800 63.800 63.578 0.222 RESID 86 (C): CB 26.900 26.900 27.228 -0.328 RESID 86 (C): H 8.330 8.330 8.071 0.259 RESID 87 (R): N 119.200 119.200 119.440 -0.240 RESID 87 (R): HA 4.020 4.020 4.289 -0.269 RESID 87 (R): C 178.500 178.500 178.073 0.427 RESID 87 (R): CA 59.500 59.500 58.412 1.088 RESID 87 (R): CB 30.300 30.300 29.397 0.903 RESID 87 (R): H 7.900 7.900 7.608 0.292 RESID 88 (F): N 120.300 120.300 122.093 -1.793 RESID 88 (F): HA 4.220 4.220 4.481 -0.261 RESID 88 (F): C 177.200 177.200 176.131 1.069 RESID 88 (F): CA 61.500 61.500 59.956 1.544 RESID 88 (F): CB 39.800 39.800 39.501 0.299 RESID 88 (F): H 7.760 7.760 7.989 -0.229 RESID 89 (L): N 117.900 117.900 119.525 -1.625 RESID 89 (L): HA 3.640 3.640 3.051 0.589 RESID 89 (L): C 178.700 178.700 179.081 -0.381 RESID 89 (L): CA 57.400 57.400 57.526 -0.126 RESID 89 (L): CB 41.600 41.600 40.596 1.004 RESID 89 (L): H 8.590 8.590 8.130 0.460 RESID 90 (T): N 112.000 112.000 113.287 -1.287 RESID 90 (T): HA 3.980 3.980 4.054 -0.074 RESID 90 (T): C 174.900 174.900 176.357 -1.457 RESID 90 (T): CA 65.200 65.200 65.556 -0.356 RESID 90 (T): CB 69.300 69.300 68.931 0.369 RESID 90 (T): H 7.690 7.690 7.640 0.050 RESID 91 (A): N 122.400 122.400 122.015 0.385 RESID 91 (A): HA 4.270 4.270 4.283 -0.013 RESID 91 (A): C 177.500 177.500 177.599 -0.099 RESID 91 (A): CA 53.000 53.000 52.980 0.020 RESID 91 (A): CB 20.000 20.000 18.968 1.032 RESID 91 (A): H 7.220 7.220 7.524 -0.304 RESID 92 (S): N 112.900 112.900 112.741 0.159 RESID 92 (S): HA 4.130 4.130 4.128 0.002 RESID 92 (S): CA 57.600 57.600 58.712 -1.112 RESID 92 (S): CB 64.000 64.000 61.578 2.422 RESID 92 (S): H 7.510 7.510 7.892 -0.382 RESID 93 (Q): N 125.700 125.700 122.557 3.143 RESID 93 (Q): HA 4.200 4.200 4.188 0.012 RESID 93 (Q): C 176.700 176.700 176.344 0.356 RESID 93 (Q): CA 57.700 57.700 59.046 -1.346 RESID 93 (Q): CB 29.000 29.000 29.566 -0.566 RESID 93 (Q): H 8.710 8.710 8.466 0.244 RESID 94 (D): N 116.400 116.400 114.128 2.272 RESID 94 (D): HA 4.560 4.560 4.772 -0.212 RESID 94 (D): CA 54.000 54.000 54.086 -0.085 RESID 94 (D): CB 41.700 41.700 42.228 -0.528 RESID 94 (D): H 7.800 7.800 8.651 -0.851 RESID 95 (K): N 114.300 114.300 114.198 0.102 RESID 95 (K): H 8.290 8.290 8.678 -0.388 RESID 96 (I): HA 4.320 4.320 4.424 -0.104 RESID 96 (I): C 177.000 177.000 177.118 -0.118 RESID 96 (I): CA 60.800 60.800 59.705 1.095 RESID 96 (I): CB 38.100 38.100 40.371 -2.271 RESID 97 (L): N 131.100 131.100 126.900 4.200 RESID 97 (L): HA 3.120 3.120 3.358 -0.238 RESID 97 (L): C 177.200 177.200 177.470 -0.270 RESID 97 (L): CA 58.000 58.000 58.722 -0.722 RESID 97 (L): CB 42.900 42.900 41.934 0.966 RESID 97 (L): H 8.620 8.620 9.188 -0.568 RESID 98 (F): N 113.600 113.600 110.333 3.267 RESID 98 (F): HA 5.100 5.100 5.116 -0.016 RESID 98 (F): C 175.400 175.400 175.238 0.162 RESID 98 (F): CA 55.700 55.700 54.464 1.236 RESID 98 (F): CB 37.600 37.600 37.450 0.149 RESID 98 (F): H 8.450 8.450 7.787 0.663 RESID 99 (K): N 119.500 119.500 122.662 -3.162 RESID 99 (K): HA 3.880 3.880 3.909 -0.029 RESID 99 (K): C 178.900 178.900 178.370 0.530 RESID 99 (K): CA 61.100 61.100 60.148 0.952 RESID 99 (K): CB 33.500 33.500 31.646 1.854 RESID 99 (K): H 6.790 6.790 7.107 -0.317 RESID 100 (D): N 117.800 117.800 118.362 -0.562 RESID 100 (D): HA 4.610 4.610 4.406 0.204 RESID 100 (D): C 179.000 179.000 178.521 0.479 RESID 100 (D): CA 57.800 57.800 57.355 0.445 RESID 100 (D): CB 40.400 40.400 40.056 0.344 RESID 100 (D): H 8.520 8.520 8.686 -0.166 RESID 101 (V): N 122.600 122.600 119.477 3.123 RESID 101 (V): HA 3.860 3.860 3.821 0.039 RESID 101 (V): C 177.100 177.100 178.097 -0.997 RESID 101 (V): CA 65.700 65.700 66.772 -1.072 RESID 101 (V): CB 32.300 32.300 31.887 0.413 RESID 101 (V): H 8.210 8.210 7.313 0.897 RESID 102 (N): N 121.000 121.000 118.305 2.695 RESID 102 (N): HA 4.560 4.560 4.913 -0.353 RESID 102 (N): C 178.500 178.500 178.125 0.375 RESID 102 (N): CA 56.200 56.200 56.674 -0.474 RESID 102 (N): CB 37.900 37.900 37.961 -0.061 RESID 102 (N): H 9.060 9.060 9.115 -0.055 RESID 103 (R): N 120.700 120.700 120.446 0.254 RESID 103 (R): HA 4.160 4.160 4.216 -0.056 RESID 103 (R): C 177.900 177.900 178.544 -0.644 RESID 103 (R): CA 59.100 59.100 59.643 -0.543 RESID 103 (R): CB 29.900 29.900 30.714 -0.814 RESID 103 (R): H 7.640 7.640 8.701 -1.061 RESID 104 (K): N 119.700 119.700 121.079 -1.379 RESID 104 (K): HA 4.190 4.190 4.255 -0.065 RESID 104 (K): C 179.300 179.300 178.680 0.620 RESID 104 (K): CA 60.100 60.100 59.281 0.820 RESID 104 (K): CB 32.500 32.500 32.785 -0.285 RESID 104 (K): H 7.960 7.960 8.339 -0.379 RESID 105 (L): N 118.200 118.200 121.431 -3.231 RESID 105 (L): HA 4.040 4.040 4.210 -0.170 RESID 105 (L): C 178.400 178.400 178.653 -0.253 RESID 105 (L): CA 58.500 58.500 58.277 0.223 RESID 105 (L): CB 42.500 42.500 42.112 0.388 RESID 105 (L): H 8.990 8.990 9.078 -0.088 RESID 106 (S): N 111.700 111.700 113.898 -2.198 RESID 106 (S): HA 3.870 3.870 4.338 -0.468 RESID 106 (S): C 177.500 177.500 176.870 0.630 RESID 106 (S): CA 61.400 61.400 61.722 -0.322 RESID 106 (S): CB 62.600 62.600 62.325 0.275 RESID 106 (S): H 7.980 7.980 7.880 0.100 RESID 107 (D): N 122.000 122.000 123.345 -1.345 RESID 107 (D): HA 4.440 4.440 4.409 0.031 RESID 107 (D): C 179.700 179.700 178.674 1.026 RESID 107 (D): CA 57.900 57.900 57.217 0.683 RESID 107 (D): CB 40.600 40.600 40.548 0.052 RESID 107 (D): H 8.500 8.500 7.623 0.877 RESID 108 (V): N 119.200 119.200 119.478 -0.278 RESID 108 (V): HA 4.010 4.010 3.758 0.252 RESID 108 (V): C 178.400 178.400 177.584 0.816 RESID 108 (V): CA 65.600 65.600 66.145 -0.546 RESID 108 (V): CB 31.500 31.500 31.689 -0.189 RESID 108 (V): H 8.830 8.830 7.957 0.873 RESID 109 (W): N 121.900 121.900 121.419 0.481 RESID 109 (W): HA 4.270 4.270 3.918 0.352 RESID 109 (W): C 178.000 178.000 177.473 0.527 RESID 109 (W): CA 60.100 60.100 59.682 0.418 RESID 109 (W): CB 29.700 29.700 29.397 0.303 RESID 109 (W): H 8.710 8.710 7.775 0.935 RESID 110 (K): N 119.500 119.500 119.589 -0.089 RESID 110 (K): HA 3.630 3.630 3.709 -0.079 RESID 110 (K): C 178.000 178.000 178.984 -0.984 RESID 110 (K): CA 60.500 60.500 59.720 0.780 RESID 110 (K): CB 32.200 32.200 32.120 0.080 RESID 110 (K): H 8.010 8.010 7.460 0.550 RESID 111 (E): N 116.700 116.700 119.289 -2.589 RESID 111 (E): HA 4.010 4.010 4.045 -0.035 RESID 111 (E): C 178.400 178.400 179.296 -0.896 RESID 111 (E): CA 58.800 58.800 58.911 -0.111 RESID 111 (E): CB 30.400 30.400 29.764 0.636 RESID 111 (E): H 7.000 7.000 7.896 -0.896 RESID 112 (L): N 119.000 119.000 120.776 -1.776 RESID 112 (L): HA 3.740 3.740 4.233 -0.493 RESID 112 (L): C 177.600 177.600 177.538 0.062 RESID 112 (L): CA 57.800 57.800 57.200 0.600 RESID 112 (L): CB 42.200 42.200 42.092 0.109 RESID 112 (L): H 8.380 8.380 8.069 0.311 RESID 113 (S): N 113.100 113.100 115.765 -2.665 RESID 113 (S): HA 3.190 3.190 3.482 -0.292 RESID 113 (S): C 176.300 176.300 176.297 0.003 RESID 113 (S): CA 61.600 61.600 61.232 0.368 RESID 113 (S): CB 61.800 61.800 61.836 -0.036 RESID 113 (S): H 8.490 8.490 7.861 0.629 RESID 114 (L): N 121.500 121.500 120.928 0.572 RESID 114 (L): HA 4.020 4.020 3.941 0.079 RESID 114 (L): C 179.100 179.100 178.160 0.940 RESID 114 (L): CA 58.000 58.000 57.822 0.178 RESID 114 (L): CB 41.800 41.800 41.316 0.484 RESID 114 (L): H 6.810 6.810 7.600 -0.790 RESID 115 (L): N 118.200 118.200 118.256 -0.056 RESID 115 (L): HA 4.060 4.060 3.920 0.140 RESID 115 (L): C 179.600 179.600 179.104 0.496 RESID 115 (L): CA 57.700 57.700 57.141 0.559 RESID 115 (L): CB 43.100 43.100 41.442 1.658 RESID 115 (L): H 7.270 7.270 7.221 0.049 RESID 116 (L): N 118.700 118.700 120.520 -1.820 RESID 116 (L): HA 3.850 3.850 3.830 0.020 RESID 116 (L): C 179.300 179.300 178.952 0.348 RESID 116 (L): CA 57.600 57.600 58.163 -0.563 RESID 116 (L): CB 41.400 41.400 41.676 -0.276 RESID 116 (L): H 8.440 8.440 8.206 0.234 RESID 117 (Q): N 119.500 119.500 117.074 2.426 RESID 117 (Q): HA 4.340 4.340 4.187 0.153 RESID 117 (Q): C 178.200 178.200 178.728 -0.528 RESID 117 (Q): CA 58.800 58.800 59.041 -0.241 RESID 117 (Q): CB 28.800 28.800 28.597 0.203 RESID 117 (Q): H 8.030 8.030 8.077 -0.047 RESID 118 (V): N 117.600 117.600 118.510 -0.910 RESID 118 (V): HA 3.840 3.840 3.831 0.009 RESID 118 (V): C 177.900 177.900 177.368 0.532 RESID 118 (V): CA 65.400 65.400 64.859 0.541 RESID 118 (V): CB 32.900 32.900 31.774 1.126 RESID 118 (V): H 8.110 8.110 7.120 0.990 RESID 119 (E): N 116.900 116.900 118.580 -1.680 RESID 119 (E): HA 4.310 4.310 4.138 0.172 RESID 119 (E): C 177.700 177.700 178.906 -1.206 RESID 119 (E): CA 58.400 58.400 58.823 -0.423 RESID 119 (E): CB 30.700 30.700 29.352 1.348 RESID 119 (E): H 8.620 8.620 8.525 0.095 RESID 120 (Q): N 113.300 113.300 117.055 -3.755 RESID 120 (Q): HA 4.450 4.450 4.315 0.135 RESID 120 (Q): C 174.700 174.700 176.564 -1.864 RESID 120 (Q): CA 54.500 54.500 56.126 -1.626 RESID 120 (Q): CB 28.600 28.600 29.711 -1.111 RESID 120 (Q): H 7.350 7.350 8.020 -0.670 RESID 121 (R): N 114.800 114.800 113.764 1.036 RESID 121 (R): HA 4.120 4.120 4.120 0.000 RESID 121 (R): C 175.600 175.600 175.798 -0.198 RESID 121 (R): CA 56.600 56.600 56.925 -0.325 RESID 121 (R): CB 27.700 27.700 27.357 0.343 RESID 121 (R): H 7.410 7.410 8.089 -0.679 RESID 122 (M): N 120.300 120.300 117.578 2.722 RESID 122 (M): HA 4.600 4.600 4.834 -0.234 RESID 122 (M): CA 53.700 53.700 53.333 0.367 RESID 122 (M): CB 34.700 34.700 32.482 2.218 RESID 122 (M): H 7.760 7.760 7.498 0.262 RESID 123 (P): HA 4.480 4.480 4.434 0.046 RESID 123 (P): C 176.300 176.300 175.769 0.531 RESID 123 (P): CA 62.800 62.800 63.596 -0.797 RESID 123 (P): CB 31.300 31.300 31.694 -0.394 RESID 124 (V): N 120.000 120.000 121.750 -1.750 RESID 124 (V): HA 4.080 4.080 4.367 -0.287 RESID 124 (V): C 175.800 175.800 175.054 0.746 RESID 124 (V): CA 61.700 61.700 60.761 0.939 RESID 124 (V): CB 33.100 33.100 34.481 -1.381 RESID 124 (V): H 8.080 8.080 8.262 -0.182 RESID 125 (S): N 121.200 121.200 119.571 1.629 RESID 125 (S): HA 4.800 4.800 4.929 -0.129 RESID 125 (S): CA 56.200 56.200 56.524 -0.324 RESID 125 (S): CB 63.700 63.700 63.048 0.652 RESID 125 (S): H 8.380 8.380 8.247 0.133 RESID 126 (P): HA 4.480 4.480 4.412 0.068 RESID 126 (P): C 177.100 177.100 175.892 1.208 RESID 126 (P): CA 63.400 63.400 63.032 0.368 RESID 126 (P): CB 31.900 31.900 29.546 2.354 RESID 127 (I): N 119.900 119.900 119.897 0.003 RESID 127 (I): HA 4.140 4.140 4.070 0.070 RESID 127 (I): C 176.300 176.300 177.059 -0.759 RESID 127 (I): CA 61.300 61.300 61.798 -0.498 RESID 127 (I): CB 38.800 38.800 36.204 2.596 RESID 127 (I): H 8.050 8.050 8.792 -0.742 RESID 128 (S): N 119.000 119.000 117.879 1.121 RESID 128 (S): HA 4.400 4.400 4.133 0.267 RESID 128 (S): C 174.600 174.600 175.917 -1.317 RESID 128 (S): CA 58.300 58.300 61.347 -3.047 RESID 128 (S): CB 63.600 63.600 63.469 0.131 RESID 128 (S): H 8.230 8.230 8.983 -0.753 RESID 129 (Q): N 122.600 122.600 118.083 4.517 RESID 129 (Q): HA 4.230 4.230 4.318 -0.088 RESID 129 (Q): C 176.200 176.200 176.451 -0.251 RESID 129 (Q): CA 56.300 56.300 56.438 -0.138 RESID 129 (Q): CB 29.100 29.100 28.927 0.173 RESID 129 (Q): H 8.340 8.340 8.228 0.112 RESID 130 (G): N 109.200 109.200 107.290 1.910 RESID 130 (G): C 175.100 175.100 173.944 1.156 RESID 130 (G): CA 45.200 45.200 45.162 0.038 RESID 130 (G): H 8.150 8.150 8.399 -0.249 RESID 131 (A): N 124.700 124.700 124.345 0.355 RESID 131 (A): HA 4.230 4.230 2.953 1.277 RESID 131 (A): C 178.700 178.700 177.485 1.215 RESID 131 (A): CA 53.800 53.800 52.101 1.699 RESID 131 (A): CB 18.900 18.900 18.513 0.387 RESID 131 (A): H 8.070 8.070 8.434 -0.364 RESID 132 (S): N 113.200 113.200 114.196 -0.996 RESID 132 (S): HA 4.580 4.580 4.368 0.212 RESID 132 (S): C 175.700 175.700 175.740 -0.040 RESID 132 (S): CA 58.500 58.500 59.147 -0.647 RESID 132 (S): CB 63.800 63.800 62.342 1.458 RESID 132 (S): H 8.340 8.340 7.906 0.434 RESID 133 (W): N 122.800 122.800 122.642 0.158 RESID 133 (W): HA 4.530 4.530 4.316 0.214 RESID 133 (W): C 178.200 178.200 177.774 0.426 RESID 133 (W): CA 58.900 58.900 58.806 0.094 RESID 133 (W): CB 29.200 29.200 27.331 1.869 RESID 133 (W): H 8.380 8.380 7.139 1.241 RESID 134 (A): N 120.600 120.600 120.554 0.046 RESID 134 (A): HA 4.250 4.250 3.931 0.319 RESID 134 (A): C 180.700 180.700 180.037 0.663 RESID 134 (A): CA 55.700 55.700 55.201 0.499 RESID 134 (A): CB 18.000 18.000 17.886 0.114 RESID 134 (A): H 8.420 8.420 8.503 -0.083 RESID 135 (Q): N 118.900 118.900 117.667 1.233 RESID 135 (Q): HA 4.100 4.100 3.982 0.118 RESID 135 (Q): C 179.200 179.200 178.851 0.349 RESID 135 (Q): CA 59.000 59.000 59.204 -0.204 RESID 135 (Q): CB 28.500 28.500 28.549 -0.049 RESID 135 (Q): H 7.860 7.860 7.796 0.064 RESID 136 (E): N 120.900 120.900 118.302 2.598 RESID 136 (E): HA 3.820 3.820 4.214 -0.394 RESID 136 (E): C 177.800 177.800 179.070 -1.270 RESID 136 (E): CA 59.000 59.000 58.611 0.389 RESID 136 (E): CB 30.000 30.000 29.286 0.714 RESID 136 (E): H 7.720 7.720 7.678 0.042 RESID 137 (D): N 118.200 118.200 120.846 -2.646 RESID 137 (D): HA 4.460 4.460 4.372 0.088 RESID 137 (D): C 178.100 178.100 178.536 -0.436 RESID 137 (D): CA 57.200 57.200 57.445 -0.245 RESID 137 (D): CB 40.100 40.100 40.595 -0.495 RESID 137 (D): H 8.800 8.800 8.461 0.339 RESID 138 (Q): N 116.900 116.900 118.838 -1.938 RESID 138 (Q): HA 3.880 3.880 4.033 -0.153 RESID 138 (Q): C 178.400 178.400 178.257 0.143 RESID 138 (Q): CA 58.900 58.900 58.789 0.111 RESID 138 (Q): CB 28.700 28.700 28.100 0.600 RESID 138 (Q): H 7.510 7.510 8.154 -0.644 RESID 139 (Q): N 119.500 119.500 119.523 -0.023 RESID 139 (Q): HA 4.110 4.110 4.003 0.107 RESID 139 (Q): C 178.900 178.900 178.644 0.256 RESID 139 (Q): CA 58.900 58.900 58.931 -0.031 RESID 139 (Q): CB 28.600 28.600 28.678 -0.078 RESID 139 (Q): H 7.520 7.520 7.635 -0.115 RESID 140 (D): N 121.700 121.700 118.479 3.221 RESID 140 (D): HA 4.020 4.020 4.535 -0.515 RESID 140 (D): C 177.700 177.700 177.578 0.122 RESID 140 (D): CA 57.300 57.300 56.194 1.106 RESID 140 (D): CB 40.700 40.700 41.057 -0.357 RESID 140 (D): H 9.130 9.130 8.095 1.035 RESID 141 (A): N 121.000 121.000 123.620 -2.620 RESID 141 (A): HA 4.250 4.250 4.085 0.165 RESID 141 (A): C 180.800 180.800 179.199 1.601 RESID 141 (A): CA 55.400 55.400 55.452 -0.052 RESID 141 (A): CB 19.500 19.500 18.594 0.906 RESID 141 (A): H 8.720 8.720 7.936 0.784 RESID 142 (D): N 119.100 119.100 118.001 1.099 RESID 142 (D): HA 4.430 4.430 4.335 0.095 RESID 142 (D): C 178.600 178.600 179.102 -0.502 RESID 142 (D): CA 57.600 57.600 58.092 -0.492 RESID 142 (D): CB 41.300 41.300 40.460 0.840 RESID 142 (D): H 7.850 7.850 8.474 -0.624 RESID 143 (E): N 119.500 119.500 118.470 1.030 RESID 143 (E): HA 4.030 4.030 4.171 -0.141 RESID 143 (E): C 180.100 180.100 178.654 1.446 RESID 143 (E): CA 59.700 59.700 59.041 0.659 RESID 143 (E): CB 29.600 29.600 29.714 -0.114 RESID 143 (E): H 7.860 7.860 7.661 0.199 RESID 144 (D): N 121.000 121.000 121.007 -0.007 RESID 144 (D): HA 4.650 4.650 4.423 0.227 RESID 144 (D): C 179.500 179.500 178.449 1.051 RESID 144 (D): CA 57.500 57.500 57.489 0.011 RESID 144 (D): CB 41.100 41.100 40.524 0.576 RESID 144 (D): H 8.840 8.840 8.233 0.607 RESID 145 (R): N 121.400 121.400 118.763 2.637 RESID 145 (R): HA 4.130 4.130 4.138 -0.008 RESID 145 (R): C 178.700 178.700 179.184 -0.484 RESID 145 (R): CA 59.500 59.500 59.265 0.235 RESID 145 (R): CB 29.600 29.600 29.463 0.137 RESID 145 (R): H 8.510 8.510 8.219 0.291 RESID 146 (R): N 119.400 119.400 118.727 0.673 RESID 146 (R): HA 4.110 4.110 4.199 -0.089 RESID 146 (R): C 178.400 178.400 178.167 0.233 RESID 146 (R): CA 59.400 59.400 58.509 0.891 RESID 146 (R): CB 30.200 30.200 29.978 0.222 RESID 146 (R): H 7.680 7.680 7.820 -0.140 RESID 147 (A): N 120.300 120.300 123.765 -3.465 RESID 147 (A): HA 4.310 4.310 4.167 0.143 RESID 147 (A): C 179.500 179.500 178.989 0.511 RESID 147 (A): CA 54.100 54.100 55.061 -0.961 RESID 147 (A): CB 19.100 19.100 18.833 0.267 RESID 147 (A): H 7.840 7.840 7.979 -0.139 RESID 148 (F): N 119.900 119.900 117.754 2.146 RESID 148 (F): HA 4.390 4.390 4.819 -0.429 RESID 148 (F): C 176.900 176.900 177.205 -0.305 RESID 148 (F): CA 60.500 60.500 58.346 2.154 RESID 148 (F): CB 39.700 39.700 38.181 1.520 RESID 148 (F): H 8.210 8.210 8.455 -0.245 RESID 149 (Q): N 118.500 118.500 119.274 -0.774 RESID 149 (Q): HA 4.130 4.130 3.331 0.799 RESID 149 (Q): C 176.400 176.400 177.224 -0.824 RESID 149 (Q): CA 56.900 56.900 58.266 -1.366 RESID 149 (Q): CB 28.900 28.900 28.812 0.087 RESID 149 (Q): H 7.960 7.960 7.586 0.374 RESID 150 (M): N 118.000 118.000 112.502 5.498 RESID 150 (M): HA 4.360 4.360 4.547 -0.187 RESID 150 (M): C 176.300 176.300 176.083 0.217 RESID 150 (M): CA 56.000 56.000 56.150 -0.150 RESID 150 (M): CB 32.800 32.800 34.723 -1.923 RESID 150 (M): H 7.760 7.760 7.574 0.186 RESID 151 (L): N 121.200 121.200 123.393 -2.193 RESID 151 (L): HA 4.270 4.270 4.455 -0.185 RESID 151 (L): C 177.100 177.100 176.149 0.951 RESID 151 (L): CA 55.400 55.400 53.883 1.518 RESID 151 (L): CB 42.300 42.300 41.618 0.682 RESID 151 (L): H 7.690 7.690 8.232 -0.542 RESID 152 (R): N 121.800 121.800 125.314 -3.514 RESID 152 (R): HA 4.240 4.240 4.322 -0.082 RESID 152 (R): C 176.000 176.000 175.998 0.002 RESID 152 (R): CA 56.200 56.200 56.142 0.059 RESID 152 (R): CB 30.900 30.900 28.693 2.207 RESID 152 (R): H 8.120 8.120 8.721 -0.601 RESID 153 (R): N 123.100 123.100 121.814 1.286 RESID 153 (R): HA 4.360 4.360 4.590 -0.230 RESID 153 (R): C 174.900 174.900 174.508 0.392 RESID 153 (R): CA 56.000 56.000 55.769 0.231 RESID 153 (R): CB 31.000 31.000 30.430 0.570 RESID 153 (R): H 8.380 8.380 7.874 0.506 N HA C CA CB H RESID 3 (N): 1.117 -0.017 0.790 0.751 1.159 -0.756 RESID 4 (L): -3.566 0.072 -0.575 -0.686 0.012 0.522 RESID 5 (K): 1.695 -0.057 0.465 0.338 -0.071 -0.075 RESID 6 (H): -1.064 -0.060 0.735 0.614 1.061 0.248 RESID 7 (I): -1.289 0.057 -1.105 -0.023 0.804 -0.512 RESID 8 (I): 1.123 0.120 -0.177 -0.109 1.102 -0.402 RESID 9 (T): 0.879 -0.093 -0.146 0.662 -0.068 0.592 RESID 10 (L): 0.774 -0.054 0.469 1.140 1.152 0.128 RESID 11 (G): 0.688 ----- -1.573 0.422 ----- 0.152 RESID 12 (Q): -0.293 -0.352 0.913 1.578 -0.481 0.541 RESID 13 (V): 0.885 0.001 0.518 0.395 0.773 0.440 RESID 14 (I): 2.190 -0.030 0.215 0.487 0.752 -0.057 RESID 15 (H): 0.449 -0.553 -0.903 2.248 -0.245 0.656 RESID 16 (K): -1.456 -0.023 0.309 0.360 0.306 -0.387 RESID 17 (R): -1.128 -0.157 3.020 0.108 0.230 -0.316 RESID 18 (C): 3.195 -0.372 -0.403 5.543 -0.667 1.003 RESID 19 (E): -2.679 -0.263 -0.330 -0.846 0.362 -0.250 RESID 20 (E): 1.994 -0.151 0.335 0.740 1.164 -0.321 RESID 21 (M): -0.142 -0.038 1.377 0.793 0.992 -0.355 RESID 22 (K): -3.702 -0.298 -0.712 1.141 0.683 -0.034 RESID 23 (Y): -1.796 0.196 -1.915 -2.067 0.374 -0.341 RESID 24 (C): -3.766 -0.291 -1.264 0.844 -0.028 -0.640 RESID 25 (K): -3.743 -0.410 1.677 1.859 1.053 -0.490 RESID 26 (K): 0.399 0.099 2.193 -0.729 -1.277 2.397 RESID 27 (Q): 2.175 -0.255 1.348 0.298 3.329 1.645 RESID 28 (C): -0.281 0.479 -0.073 -0.629 -0.964 0.335 RESID 29 (R): 0.135 -0.042 0.672 0.409 -0.005 -0.042 RESID 30 (R): 0.458 -0.200 -0.293 -0.512 -0.791 0.525 RESID 31 (L): -1.062 0.476 -0.150 0.596 -0.085 -0.761 RESID 32 (G): 0.658 ----- -0.197 1.295 ----- 0.090 RESID 33 (H): -1.939 0.078 1.401 0.064 0.491 0.471 RESID 34 (R): 3.231 -0.095 1.155 0.308 0.364 0.130 RESID 35 (V): -2.347 0.016 -0.140 1.382 -0.198 0.795 RESID 36 (L): -0.810 0.155 0.438 0.300 0.338 -0.750 RESID 37 (G): -0.061 ----- 0.489 -0.085 ----- 0.254 RESID 38 (L): 0.732 0.060 -1.069 0.425 -0.543 0.294 RESID 39 (I): -6.873 0.140 1.048 -0.549 0.565 0.320 RESID 40 (K): 0.921 0.323 ----- 0.557 -0.021 -0.872 RESID 41 (P): ----- 0.077 -0.635 0.041 0.202 ----- RESID 42 (L): -4.842 0.049 -0.127 -0.621 -0.700 -0.567 RESID 43 (E): 1.139 -0.055 0.375 -0.059 0.758 0.116 RESID 44 (M): 0.984 0.013 0.313 -0.069 -0.247 -0.007 RESID 45 (L): 1.112 -0.116 -0.900 -1.412 -0.625 -0.251 RESID 46 (Q): -0.149 -0.092 -1.768 -0.620 1.570 -0.677 RESID 47 (D): -0.866 0.164 -1.097 -1.427 0.344 0.106 RESID 48 (Q): 3.055 -0.032 -0.162 0.079 -0.712 0.130 RESID 49 (G): 1.626 ----- 0.473 1.327 ----- 0.145 RESID 50 (K): -1.262 0.397 0.911 -0.242 1.275 -0.373 RESID 51 (R): 4.385 0.392 2.076 -0.908 0.591 0.182 RESID 52 (S): 0.484 -0.091 0.547 -0.038 -0.681 -0.151 RESID 53 (V): -1.218 -0.131 ----- 1.902 -0.526 -0.186 RESID 54 (P): ----- -0.038 0.279 -0.090 2.228 ----- RESID 55 (S): 1.437 0.001 -0.371 -0.517 -0.370 0.566 RESID 56 (E): -0.696 0.101 0.823 -0.820 -0.426 -0.042 RESID 57 (K): 0.192 -0.078 0.671 0.492 1.399 -0.322 RESID 58 (L): 2.203 -0.049 -0.404 0.072 -0.788 0.529 RESID 59 (T): 4.522 -0.307 -0.099 0.776 -0.096 0.612 RESID 60 (T): 1.014 -0.086 0.308 0.472 -0.191 0.594 RESID 61 (A): 0.403 0.015 0.401 0.425 0.520 0.315 RESID 62 (M): 0.892 -0.153 -0.393 0.185 0.729 -0.024 RESID 63 (N): 0.539 0.038 1.120 -0.496 -0.695 -0.476 RESID 64 (R): 1.916 0.047 0.177 0.189 0.613 0.290 RESID 65 (F): 1.036 0.160 -0.534 1.130 0.426 -0.330 RESID 66 (K): -0.221 -0.105 -1.266 1.012 0.274 -0.256 RESID 67 (A): -2.703 0.194 1.373 0.241 -0.608 -0.385 RESID 68 (A): 0.256 0.154 0.150 0.363 -0.689 -0.388 RESID 69 (L): -0.520 0.012 0.200 -0.641 -0.114 -0.201 RESID 70 (E): 2.075 0.137 1.201 0.172 0.264 0.916 RESID 71 (E): 2.614 0.004 0.960 -0.251 0.411 0.603 RESID 72 (A): 1.093 -0.124 -1.163 0.454 -0.471 0.748 RESID 73 (N): -1.614 0.138 -0.075 -0.239 0.491 -0.235 RESID 74 (G): -2.864 ----- 0.665 0.130 ----- -0.595 RESID 75 (E): 0.750 0.287 -0.725 -0.706 0.174 -0.210 RESID 76 (I): 0.958 -0.082 -0.236 0.131 -0.322 -0.406 RESID 77 (E): -0.591 -0.035 1.917 0.341 -0.246 -0.259 RESID 78 (K): 3.309 -0.124 1.033 1.427 -0.003 -0.500 RESID 79 (F): -0.723 0.090 -2.423 0.428 -2.654 0.686 RESID 80 (S): -2.012 0.348 -1.036 0.340 -0.015 0.267 RESID 81 (N): 0.584 0.329 ----- -0.597 1.844 -0.634 RESID 82 (R): -0.100 0.541 0.237 0.581 1.299 0.805 RESID 83 (S): 0.754 -0.300 0.484 1.120 -0.577 0.049 RESID 84 (N): -0.118 -0.035 1.299 -0.326 -1.013 -0.329 RESID 85 (I): 0.514 -0.251 -0.905 -0.699 0.392 0.016 RESID 86 (C): 2.112 0.220 1.122 0.222 -0.328 0.259 RESID 87 (R): -0.240 -0.269 0.427 1.088 0.903 0.292 RESID 88 (F): -1.793 -0.261 1.069 1.544 0.299 -0.229 RESID 89 (L): -1.625 0.589 -0.381 -0.126 1.004 0.460 RESID 90 (T): -1.287 -0.074 -1.457 -0.356 0.369 0.050 RESID 91 (A): 0.385 -0.013 -0.099 0.020 1.032 -0.304 RESID 92 (S): 0.159 0.002 ----- -1.112 2.422 -0.382 RESID 93 (Q): 3.143 0.012 0.356 -1.346 -0.566 0.244 RESID 94 (D): 2.272 -0.212 ----- -0.085 -0.528 -0.851 RESID 95 (K): 0.102 ----- ----- ----- ----- -0.388 RESID 96 (I): ----- -0.104 -0.118 1.095 -2.271 ----- RESID 97 (L): 4.200 -0.238 -0.270 -0.722 0.966 -0.568 RESID 98 (F): 3.267 -0.016 0.162 1.236 0.149 0.663 RESID 99 (K): -3.162 -0.029 0.530 0.952 1.854 -0.317 RESID 100 (D): -0.562 0.204 0.479 0.445 0.344 -0.166 RESID 101 (V): 3.123 0.039 -0.997 -1.072 0.413 0.897 RESID 102 (N): 2.695 -0.353 0.375 -0.474 -0.061 -0.055 RESID 103 (R): 0.254 -0.056 -0.644 -0.543 -0.814 -1.061 RESID 104 (K): -1.379 -0.065 0.620 0.820 -0.285 -0.379 RESID 105 (L): -3.231 -0.170 -0.253 0.223 0.388 -0.088 RESID 106 (S): -2.198 -0.468 0.630 -0.322 0.275 0.100 RESID 107 (D): -1.345 0.031 1.026 0.683 0.052 0.877 RESID 108 (V): -0.278 0.252 0.816 -0.546 -0.189 0.873 RESID 109 (W): 0.481 0.352 0.527 0.418 0.303 0.935 RESID 110 (K): -0.089 -0.079 -0.984 0.780 0.080 0.550 RESID 111 (E): -2.589 -0.035 -0.896 -0.111 0.636 -0.896 RESID 112 (L): -1.776 -0.493 0.062 0.600 0.109 0.311 RESID 113 (S): -2.665 -0.292 0.003 0.368 -0.036 0.629 RESID 114 (L): 0.572 0.079 0.940 0.178 0.484 -0.790 RESID 115 (L): -0.056 0.140 0.496 0.559 1.658 0.049 RESID 116 (L): -1.820 0.020 0.348 -0.563 -0.276 0.234 RESID 117 (Q): 2.426 0.153 -0.528 -0.241 0.203 -0.047 RESID 118 (V): -0.910 0.009 0.532 0.541 1.126 0.990 RESID 119 (E): -1.680 0.172 -1.206 -0.423 1.348 0.095 RESID 120 (Q): -3.755 0.135 -1.864 -1.626 -1.111 -0.670 RESID 121 (R): 1.036 0.000 -0.198 -0.325 0.343 -0.679 RESID 122 (M): 2.722 -0.234 ----- 0.367 2.218 0.262 RESID 123 (P): ----- 0.046 0.531 -0.797 -0.394 ----- RESID 124 (V): -1.750 -0.287 0.746 0.939 -1.381 -0.182 RESID 125 (S): 1.629 -0.129 ----- -0.324 0.652 0.133 RESID 126 (P): ----- 0.068 1.208 0.368 2.354 ----- RESID 127 (I): 0.003 0.070 -0.759 -0.498 2.596 -0.742 RESID 128 (S): 1.121 0.267 -1.317 -3.047 0.131 -0.753 RESID 129 (Q): 4.517 -0.088 -0.251 -0.138 0.173 0.112 RESID 130 (G): 1.910 ----- 1.156 0.038 ----- -0.249 RESID 131 (A): 0.355 1.277 1.215 1.699 0.387 -0.364 RESID 132 (S): -0.996 0.212 -0.040 -0.647 1.458 0.434 RESID 133 (W): 0.158 0.214 0.426 0.094 1.869 1.241 RESID 134 (A): 0.046 0.319 0.663 0.499 0.114 -0.083 RESID 135 (Q): 1.233 0.118 0.349 -0.204 -0.049 0.064 RESID 136 (E): 2.598 -0.394 -1.270 0.389 0.714 0.042 RESID 137 (D): -2.646 0.088 -0.436 -0.245 -0.495 0.339 RESID 138 (Q): -1.938 -0.153 0.143 0.111 0.600 -0.644 RESID 139 (Q): -0.023 0.107 0.256 -0.031 -0.078 -0.115 RESID 140 (D): 3.221 -0.515 0.122 1.106 -0.357 1.035 RESID 141 (A): -2.620 0.165 1.601 -0.052 0.906 0.784 RESID 142 (D): 1.099 0.095 -0.502 -0.492 0.840 -0.624 RESID 143 (E): 1.030 -0.141 1.446 0.659 -0.114 0.199 RESID 144 (D): -0.007 0.227 1.051 0.011 0.576 0.607 RESID 145 (R): 2.637 -0.008 -0.484 0.235 0.137 0.291 RESID 146 (R): 0.673 -0.089 0.233 0.891 0.222 -0.140 RESID 147 (A): -3.465 0.143 0.511 -0.961 0.267 -0.139 RESID 148 (F): 2.146 -0.429 -0.305 2.154 1.520 -0.245 RESID 149 (Q): -0.774 0.799 -0.824 -1.366 0.087 0.374 RESID 150 (M): 5.498 -0.187 0.217 -0.150 -1.923 0.186 RESID 151 (L): -2.193 -0.185 0.951 1.518 0.682 -0.542 RESID 152 (R): -3.514 -0.082 0.002 0.059 2.207 -0.601 RESID 153 (R): 1.286 -0.230 0.392 0.231 0.570 0.506 DATA CS_STAT_INFO N RMS: 2.055 ppm Count: 147 Average Difference: -0.082 +/- 2.060 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 157 Average Difference: -0.006 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 144 Average Difference: -0.141 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 151 Average Difference: -0.179 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 145 Average Difference: -0.285 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 147 Average Difference: -0.035 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.781 -0.781 RESID 2 (E): HA 3.980 3.980 4.037 -0.057 RESID 2 (E): C 178.400 178.400 177.727 0.673 RESID 2 (E): CA 59.400 59.400 59.522 -0.122 RESID 2 (E): CB 29.200 29.200 28.967 0.233 RESID 2 (E): H 8.140 8.140 8.822 -0.682 RESID 3 (N): N 117.300 117.300 114.746 2.554 RESID 3 (N): HA 4.640 4.640 4.695 -0.055 RESID 3 (N): C 177.900 177.900 176.369 1.531 RESID 3 (N): CA 55.800 55.800 54.568 1.232 RESID 3 (N): CB 39.000 39.000 38.365 0.635 RESID 3 (N): H 7.960 7.960 8.620 -0.660 RESID 4 (L): N 119.700 119.700 122.471 -2.771 RESID 4 (L): HA 4.030 4.030 3.962 0.068 RESID 4 (L): C 177.900 177.900 178.367 -0.467 RESID 4 (L): CA 58.400 58.400 58.830 -0.430 RESID 4 (L): CB 42.000 42.000 41.897 0.103 RESID 4 (L): H 8.450 8.450 8.081 0.369 RESID 5 (K): N 118.200 118.200 116.128 2.072 RESID 5 (K): HA 3.940 3.940 4.018 -0.078 RESID 5 (K): C 179.200 179.200 178.862 0.338 RESID 5 (K): CA 60.000 60.000 59.497 0.503 RESID 5 (K): CB 31.900 31.900 32.153 -0.253 RESID 5 (K): H 7.940 7.940 7.861 0.079 RESID 6 (H): N 118.400 118.400 119.444 -1.044 RESID 6 (H): HA 4.420 4.420 4.479 -0.059 RESID 6 (H): C 178.200 178.200 177.431 0.769 RESID 6 (H): CA 59.100 59.100 58.866 0.234 RESID 6 (H): CB 30.900 30.900 30.144 0.756 RESID 6 (H): H 7.710 7.710 7.813 -0.103 RESID 7 (I): N 120.300 120.300 121.439 -1.139 RESID 7 (I): HA 3.440 3.440 3.493 -0.053 RESID 7 (I): C 176.500 176.500 177.447 -0.947 RESID 7 (I): CA 66.000 66.000 65.608 0.392 RESID 7 (I): CB 38.700 38.700 37.931 0.769 RESID 7 (I): H 7.950 7.950 8.408 -0.458 RESID 8 (I): N 120.200 120.200 119.412 0.788 RESID 8 (I): HA 3.580 3.580 3.426 0.154 RESID 8 (I): C 178.000 178.000 177.785 0.215 RESID 8 (I): CA 65.800 65.800 65.958 -0.158 RESID 8 (I): CB 38.600 38.600 37.512 1.088 RESID 8 (I): H 8.450 8.450 8.927 -0.477 RESID 9 (T): N 115.400 115.400 114.635 0.765 RESID 9 (T): HA 3.880 3.880 3.974 -0.094 RESID 9 (T): C 176.300 176.300 176.670 -0.370 RESID 9 (T): CA 66.900 66.900 66.184 0.716 RESID 9 (T): CB 68.800 68.800 68.765 0.035 RESID 9 (T): H 8.120 8.120 7.437 0.683 RESID 10 (L): N 122.100 122.100 121.752 0.348 RESID 10 (L): HA 4.050 4.050 4.111 -0.061 RESID 10 (L): C 178.800 178.800 178.314 0.486 RESID 10 (L): CA 57.900 57.900 56.809 1.091 RESID 10 (L): CB 42.300 42.300 41.199 1.101 RESID 10 (L): H 7.950 7.950 7.592 0.358 RESID 11 (G): N 105.800 105.800 105.055 0.745 RESID 11 (G): C 174.700 174.700 176.188 -1.488 RESID 11 (G): CA 47.500 47.500 47.083 0.417 RESID 11 (G): H 8.660 8.660 8.575 0.085 RESID 12 (Q): N 119.600 119.600 119.882 -0.282 RESID 12 (Q): HA 3.990 3.990 4.341 -0.351 RESID 12 (Q): C 179.600 179.600 178.638 0.962 RESID 12 (Q): CA 59.300 59.300 57.390 1.910 RESID 12 (Q): CB 27.900 27.900 28.440 -0.540 RESID 12 (Q): H 8.050 8.050 7.504 0.546 RESID 13 (V): N 122.600 122.600 122.122 0.478 RESID 13 (V): HA 3.670 3.670 3.647 0.023 RESID 13 (V): C 178.500 178.500 177.793 0.707 RESID 13 (V): CA 66.700 66.700 66.639 0.061 RESID 13 (V): CB 31.900 31.900 31.436 0.464 RESID 13 (V): H 8.300 8.300 7.817 0.483 RESID 14 (I): N 121.000 121.000 119.423 1.577 RESID 14 (I): HA 3.470 3.470 3.773 -0.303 RESID 14 (I): C 177.700 177.700 178.173 -0.473 RESID 14 (I): CA 65.800 65.800 65.105 0.695 RESID 14 (I): CB 38.400 38.400 37.801 0.599 RESID 14 (I): H 8.480 8.480 8.506 -0.026 RESID 15 (H): N 118.900 118.900 118.258 0.642 RESID 15 (H): HA 3.900 3.900 4.363 -0.463 RESID 15 (H): C 176.200 176.200 177.024 -0.824 RESID 15 (H): CA 61.300 61.300 59.017 2.283 RESID 15 (H): CB 30.000 30.000 30.132 -0.132 RESID 15 (H): H 8.250 8.250 7.560 0.690 RESID 16 (K): N 118.500 118.500 120.061 -1.561 RESID 16 (K): HA 3.670 3.670 3.657 0.013 RESID 16 (K): C 179.200 179.200 178.798 0.402 RESID 16 (K): CA 59.500 59.500 59.192 0.308 RESID 16 (K): CB 32.500 32.500 32.111 0.389 RESID 16 (K): H 7.820 7.820 8.177 -0.357 RESID 17 (R): N 117.600 117.600 119.738 -2.138 RESID 17 (R): HA 3.960 3.960 4.041 -0.081 RESID 17 (R): C 180.600 180.600 178.537 2.063 RESID 17 (R): CA 59.200 59.200 59.580 -0.380 RESID 17 (R): CB 30.500 30.500 30.256 0.243 RESID 17 (R): H 8.330 8.330 8.798 -0.468 RESID 18 (C): N 118.100 118.100 114.905 3.195 RESID 18 (C): HA 3.890 3.890 4.172 -0.282 RESID 18 (C): C 177.300 177.300 176.378 0.922 RESID 18 (C): CA 65.900 65.900 60.859 5.041 RESID 18 (C): CB 27.600 27.600 27.762 -0.162 RESID 18 (C): H 8.550 8.550 7.596 0.954 RESID 19 (E): N 117.900 117.900 119.233 -1.333 RESID 19 (E): HA 3.810 3.810 4.080 -0.270 RESID 19 (E): C 177.100 177.100 177.961 -0.861 RESID 19 (E): CA 58.300 58.300 58.528 -0.228 RESID 19 (E): CB 30.000 30.000 29.365 0.635 RESID 19 (E): H 7.540 7.540 7.658 -0.118 RESID 20 (E): N 115.400 115.400 115.512 -0.112 RESID 20 (E): HA 4.220 4.220 4.192 0.028 RESID 20 (E): C 177.100 177.100 177.561 -0.461 RESID 20 (E): CA 55.900 55.900 56.433 -0.533 RESID 20 (E): CB 30.600 30.600 30.084 0.516 RESID 20 (E): H 7.190 7.190 7.605 -0.415 RESID 21 (M): N 120.500 120.500 118.672 1.828 RESID 21 (M): HA 4.260 4.260 4.263 -0.003 RESID 21 (M): C 177.800 177.800 176.241 1.559 RESID 21 (M): CA 56.400 56.400 55.767 0.633 RESID 21 (M): CB 33.300 33.300 32.181 1.119 RESID 21 (M): H 6.940 6.940 7.663 -0.723 RESID 22 (K): N 120.500 120.500 123.514 -3.014 RESID 22 (K): HA 3.950 3.950 4.318 -0.368 RESID 22 (K): C 175.400 175.400 176.216 -0.816 RESID 22 (K): CA 57.000 57.000 56.255 0.744 RESID 22 (K): CB 33.600 33.600 33.506 0.094 RESID 22 (K): H 8.760 8.760 8.771 -0.011 RESID 23 (Y): N 115.500 115.500 118.532 -3.032 RESID 23 (Y): HA 4.910 4.910 4.577 0.333 RESID 23 (Y): C 173.700 173.700 175.481 -1.781 RESID 23 (Y): CA 55.000 55.000 58.608 -3.608 RESID 23 (Y): CB 41.900 41.900 40.642 1.258 RESID 23 (Y): H 7.260 7.260 8.026 -0.766 RESID 24 (C): N 113.600 113.600 119.017 -5.417 RESID 24 (C): HA 3.700 3.700 4.038 -0.338 RESID 24 (C): C 174.700 174.700 175.948 -1.248 RESID 24 (C): CA 60.400 60.400 59.600 0.800 RESID 24 (C): CB 26.100 26.100 25.596 0.503 RESID 24 (C): H 8.720 8.720 9.119 -0.399 RESID 25 (K): N 115.800 115.800 118.517 -2.717 RESID 25 (K): HA 3.580 3.580 3.893 -0.313 RESID 25 (K): C 179.800 179.800 178.518 1.282 RESID 25 (K): CA 60.700 60.700 59.478 1.222 RESID 25 (K): CB 33.300 33.300 32.309 0.991 RESID 25 (K): H 8.050 8.050 8.555 -0.505 RESID 26 (K): N 121.000 121.000 119.455 1.545 RESID 26 (K): HA 3.990 3.990 3.945 0.045 RESID 26 (K): C 181.300 181.300 179.450 1.850 RESID 26 (K): CA 59.000 59.000 59.838 -0.838 RESID 26 (K): CB 30.400 30.400 31.895 -1.495 RESID 26 (K): H 10.600 10.600 8.377 2.223 RESID 27 (Q): N 120.500 120.500 117.994 2.506 RESID 27 (Q): HA 3.970 3.970 4.445 -0.475 RESID 27 (Q): C 180.200 180.200 178.383 1.817 RESID 27 (Q): CA 59.300 59.300 59.162 0.138 RESID 27 (Q): CB 32.100 32.100 28.827 3.273 RESID 27 (Q): H 9.890 9.890 7.804 2.086 RESID 28 (C): N 118.800 118.800 119.555 -0.755 RESID 28 (C): HA 4.210 4.210 3.867 0.343 RESID 28 (C): C 176.200 176.200 176.653 -0.453 RESID 28 (C): CA 64.300 64.300 63.541 0.760 RESID 28 (C): CB 26.800 26.800 26.460 0.340 RESID 28 (C): H 8.550 8.550 8.112 0.438 RESID 29 (R): N 119.300 119.300 119.205 0.095 RESID 29 (R): HA 3.870 3.870 4.022 -0.152 RESID 29 (R): C 178.900 178.900 178.731 0.169 RESID 29 (R): CA 59.300 59.300 59.270 0.030 RESID 29 (R): CB 29.200 29.200 29.173 0.027 RESID 29 (R): H 8.700 8.700 8.654 0.046 RESID 30 (R): N 119.700 119.700 119.964 -0.264 RESID 30 (R): HA 3.890 3.890 4.095 -0.205 RESID 30 (R): C 178.000 178.000 178.450 -0.450 RESID 30 (R): CA 58.200 58.200 59.630 -1.430 RESID 30 (R): CB 29.100 29.100 30.120 -1.020 RESID 30 (R): H 7.810 7.810 7.409 0.401 RESID 31 (L): N 120.600 120.600 121.052 -0.452 RESID 31 (L): HA 4.040 4.040 3.518 0.522 RESID 31 (L): C 178.400 178.400 178.217 0.183 RESID 31 (L): CA 58.300 58.300 57.768 0.532 RESID 31 (L): CB 40.200 40.200 40.100 0.100 RESID 31 (L): H 7.310 7.310 8.383 -1.073 RESID 32 (G): N 105.200 105.200 105.174 0.026 RESID 32 (G): C 175.600 175.600 175.863 -0.263 RESID 32 (G): CA 48.400 48.400 47.246 1.154 RESID 32 (G): H 7.960 7.960 7.931 0.029 RESID 33 (H): N 120.500 120.500 122.236 -1.736 RESID 33 (H): HA 4.230 4.230 4.218 0.012 RESID 33 (H): C 179.400 179.400 178.145 1.255 RESID 33 (H): CA 59.600 59.600 60.532 -0.932 RESID 33 (H): CB 30.600 30.600 30.045 0.555 RESID 33 (H): H 8.340 8.340 7.958 0.382 RESID 34 (R): N 121.900 121.900 119.021 2.879 RESID 34 (R): HA 3.870 3.870 3.989 -0.119 RESID 34 (R): C 179.600 179.600 178.510 1.090 RESID 34 (R): CA 59.500 59.500 59.451 0.049 RESID 34 (R): CB 30.100 30.100 29.836 0.264 RESID 34 (R): H 8.680 8.680 8.627 0.053 RESID 35 (V): N 118.500 118.500 120.583 -2.083 RESID 35 (V): HA 3.410 3.410 3.492 -0.082 RESID 35 (V): C 177.600 177.600 177.943 -0.343 RESID 35 (V): CA 67.800 67.800 66.158 1.642 RESID 35 (V): CB 31.300 31.300 31.150 0.150 RESID 35 (V): H 8.500 8.500 8.020 0.480 RESID 36 (L): N 118.300 118.300 119.174 -0.874 RESID 36 (L): HA 3.900 3.900 3.755 0.145 RESID 36 (L): C 179.600 179.600 179.208 0.392 RESID 36 (L): CA 58.000 58.000 57.758 0.242 RESID 36 (L): CB 41.400 41.400 40.915 0.485 RESID 36 (L): H 7.890 7.890 8.757 -0.867 RESID 37 (G): N 104.900 104.900 105.282 -0.382 RESID 37 (G): C 175.700 175.700 175.324 0.376 RESID 37 (G): CA 46.700 46.700 46.882 -0.182 RESID 37 (G): H 7.760 7.760 7.605 0.155 RESID 38 (L): N 120.500 120.500 119.597 0.903 RESID 38 (L): HA 3.590 3.590 3.770 -0.180 RESID 38 (L): C 176.900 176.900 178.424 -1.524 RESID 38 (L): CA 56.500 56.500 56.131 0.369 RESID 38 (L): CB 41.600 41.600 42.188 -0.588 RESID 38 (L): H 7.720 7.720 7.465 0.255 RESID 39 (I): N 108.700 108.700 115.508 -6.808 RESID 39 (I): HA 4.190 4.190 3.949 0.241 RESID 39 (I): C 178.100 178.100 177.033 1.067 RESID 39 (I): CA 62.700 62.700 63.556 -0.856 RESID 39 (I): CB 38.500 38.500 37.742 0.758 RESID 39 (I): H 7.540 7.540 7.058 0.482 RESID 40 (K): N 122.800 122.800 121.830 0.970 RESID 40 (K): HA 4.430 4.430 4.099 0.331 RESID 40 (K): CA 60.700 60.700 60.217 0.483 RESID 40 (K): CB 29.400 29.400 29.448 -0.048 RESID 40 (K): H 7.600 7.600 8.522 -0.922 RESID 41 (P): HA 4.430 4.430 4.367 0.063 RESID 41 (P): C 178.700 178.700 179.202 -0.502 RESID 41 (P): CA 65.500 65.500 65.391 0.108 RESID 41 (P): CB 31.600 31.600 31.282 0.318 RESID 42 (L): N 114.400 114.400 119.996 -5.596 RESID 42 (L): HA 4.060 4.060 3.992 0.068 RESID 42 (L): C 178.800 178.800 179.029 -0.229 RESID 42 (L): CA 57.100 57.100 57.790 -0.690 RESID 42 (L): CB 40.300 40.300 41.012 -0.712 RESID 42 (L): H 7.200 7.200 7.486 -0.286 RESID 43 (E): N 119.200 119.200 118.689 0.511 RESID 43 (E): HA 3.920 3.920 3.981 -0.061 RESID 43 (E): C 179.100 179.100 178.877 0.223 RESID 43 (E): CA 59.500 59.500 59.671 -0.171 RESID 43 (E): CB 30.100 30.100 29.420 0.680 RESID 43 (E): H 8.120 8.120 8.039 0.081 RESID 44 (M): N 116.500 116.500 116.315 0.185 RESID 44 (M): HA 4.310 4.310 4.295 0.015 RESID 44 (M): C 177.900 177.900 177.800 0.100 RESID 44 (M): CA 57.600 57.600 57.561 0.039 RESID 44 (M): CB 32.500 32.500 32.795 -0.295 RESID 44 (M): H 7.600 7.600 7.589 0.011 RESID 45 (L): N 119.900 119.900 120.288 -0.388 RESID 45 (L): HA 4.150 4.150 4.269 -0.119 RESID 45 (L): C 178.000 178.000 178.420 -0.420 RESID 45 (L): CA 56.600 56.600 58.524 -1.924 RESID 45 (L): CB 42.000 42.000 43.026 -1.026 RESID 45 (L): H 7.620 7.620 7.960 -0.340 RESID 46 (Q): N 118.300 118.300 117.855 0.445 RESID 46 (Q): HA 4.020 4.020 4.096 -0.076 RESID 46 (Q): C 176.500 176.500 177.963 -1.463 RESID 46 (Q): CA 57.700 57.700 58.020 -0.320 RESID 46 (Q): CB 29.500 29.500 28.253 1.247 RESID 46 (Q): H 7.950 7.950 8.409 -0.459 RESID 47 (D): N 119.000 119.000 120.158 -1.158 RESID 47 (D): HA 4.570 4.570 4.303 0.267 RESID 47 (D): C 176.900 176.900 178.546 -1.646 RESID 47 (D): CA 55.300 55.300 56.966 -1.666 RESID 47 (D): CB 41.300 41.300 41.055 0.245 RESID 47 (D): H 7.890 7.890 7.733 0.157 RESID 48 (Q): N 119.500 119.500 117.720 1.780 RESID 48 (Q): HA 4.230 4.230 4.129 0.101 RESID 48 (Q): C 177.200 177.200 177.049 0.151 RESID 48 (Q): CA 56.700 56.700 56.489 0.211 RESID 48 (Q): CB 29.300 29.300 28.921 0.379 RESID 48 (Q): H 8.080 8.080 7.631 0.449 RESID 49 (G): N 108.100 108.100 108.853 -0.753 RESID 49 (G): C 174.300 174.300 173.856 0.444 RESID 49 (G): CA 46.000 46.000 45.194 0.806 RESID 49 (G): H 8.270 8.270 7.443 0.827 RESID 50 (K): N 120.200 120.200 120.873 -0.673 RESID 50 (K): HA 4.320 4.320 4.264 0.056 RESID 50 (K): C 176.400 176.400 175.585 0.815 RESID 50 (K): CA 56.500 56.500 56.833 -0.333 RESID 50 (K): CB 32.900 32.900 33.672 -0.772 RESID 50 (K): H 8.130 8.130 8.549 -0.419 RESID 51 (R): N 121.300 121.300 119.411 1.889 RESID 51 (R): HA 4.460 4.460 4.508 -0.048 RESID 51 (R): C 176.100 176.100 173.875 2.225 RESID 51 (R): CA 56.000 56.000 56.243 -0.243 RESID 51 (R): CB 31.200 31.200 31.517 -0.317 RESID 51 (R): H 8.260 8.260 8.049 0.211 RESID 52 (S): N 116.900 116.900 119.374 -2.474 RESID 52 (S): HA 4.550 4.550 4.534 0.016 RESID 52 (S): C 173.900 173.900 172.441 1.459 RESID 52 (S): CA 57.800 57.800 58.687 -0.887 RESID 52 (S): CB 64.300 64.300 64.306 -0.006 RESID 52 (S): H 8.150 8.150 8.687 -0.537 RESID 53 (V): N 124.300 124.300 128.350 -4.050 RESID 53 (V): HA 4.290 4.290 4.419 -0.129 RESID 53 (V): CA 60.400 60.400 58.939 1.461 RESID 53 (V): CB 32.500 32.500 33.120 -0.620 RESID 53 (V): H 8.420 8.420 8.497 -0.077 RESID 54 (P): HA 4.490 4.490 4.467 0.023 RESID 54 (P): C 176.600 176.600 175.824 0.776 RESID 54 (P): CA 62.500 62.500 63.291 -0.791 RESID 54 (P): CB 32.600 32.600 30.921 1.679 RESID 55 (S): N 119.500 119.500 118.866 0.634 RESID 55 (S): HA 4.370 4.370 4.528 -0.158 RESID 55 (S): C 175.500 175.500 175.882 -0.382 RESID 55 (S): CA 58.200 58.200 57.142 1.058 RESID 55 (S): CB 64.200 64.200 65.297 -1.097 RESID 55 (S): H 8.970 8.970 8.035 0.935 RESID 56 (E): N 123.000 123.000 126.480 -3.480 RESID 56 (E): HA 4.140 4.140 3.973 0.167 RESID 56 (E): C 179.300 179.300 178.163 1.137 RESID 56 (E): CA 59.700 59.700 60.341 -0.641 RESID 56 (E): CB 29.200 29.200 29.714 -0.514 RESID 56 (E): H 9.030 9.030 9.102 -0.072 RESID 57 (K): N 118.900 118.900 118.518 0.382 RESID 57 (K): HA 4.000 4.000 4.118 -0.118 RESID 57 (K): C 179.400 179.400 178.485 0.915 RESID 57 (K): CA 59.600 59.600 59.117 0.483 RESID 57 (K): CB 32.700 32.700 31.772 0.928 RESID 57 (K): H 8.150 8.150 8.276 -0.126 RESID 58 (L): N 122.800 122.800 120.691 2.109 RESID 58 (L): HA 4.100 4.100 4.062 0.038 RESID 58 (L): C 178.200 178.200 178.389 -0.189 RESID 58 (L): CA 58.300 58.300 58.194 0.105 RESID 58 (L): CB 40.500 40.500 41.444 -0.944 RESID 58 (L): H 8.420 8.420 7.860 0.560 RESID 59 (T): N 117.800 117.800 113.113 4.687 RESID 59 (T): HA 3.730 3.730 4.003 -0.273 RESID 59 (T): C 176.800 176.800 176.456 0.344 RESID 59 (T): CA 67.500 67.500 66.730 0.770 RESID 59 (T): CB 68.400 68.400 68.361 0.039 RESID 59 (T): H 8.600 8.600 8.344 0.256 RESID 60 (T): N 118.300 118.300 117.562 0.738 RESID 60 (T): HA 3.980 3.980 4.019 -0.039 RESID 60 (T): C 176.400 176.400 175.847 0.553 RESID 60 (T): CA 66.900 66.900 66.836 0.064 RESID 60 (T): CB 68.400 68.400 68.723 -0.323 RESID 60 (T): H 8.390 8.390 7.566 0.824 RESID 61 (A): N 124.900 124.900 124.420 0.480 RESID 61 (A): HA 4.120 4.120 4.192 -0.072 RESID 61 (A): C 180.000 180.000 179.622 0.378 RESID 61 (A): CA 55.800 55.800 55.312 0.488 RESID 61 (A): CB 18.800 18.800 18.218 0.582 RESID 61 (A): H 8.090 8.090 7.736 0.354 RESID 62 (M): N 118.300 118.300 117.655 0.645 RESID 62 (M): HA 4.110 4.110 4.236 -0.126 RESID 62 (M): C 178.300 178.300 178.735 -0.435 RESID 62 (M): CA 59.600 59.600 59.779 -0.179 RESID 62 (M): CB 32.500 32.500 32.236 0.264 RESID 62 (M): H 8.820 8.820 8.584 0.236 RESID 63 (N): N 119.500 119.500 118.535 0.965 RESID 63 (N): HA 4.580 4.580 4.521 0.059 RESID 63 (N): C 179.000 179.000 177.857 1.143 RESID 63 (N): CA 56.300 56.300 56.711 -0.411 RESID 63 (N): CB 37.700 37.700 38.311 -0.611 RESID 63 (N): H 8.320 8.320 8.801 -0.481 RESID 64 (R): N 122.500 122.500 120.478 2.022 RESID 64 (R): HA 4.190 4.190 4.162 0.028 RESID 64 (R): C 179.300 179.300 179.078 0.222 RESID 64 (R): CA 59.700 59.700 59.399 0.301 RESID 64 (R): CB 30.700 30.700 30.073 0.627 RESID 64 (R): H 8.560 8.560 8.035 0.525 RESID 65 (F): N 123.100 123.100 122.373 0.727 RESID 65 (F): HA 4.470 4.470 4.310 0.160 RESID 65 (F): C 176.400 176.400 176.973 -0.573 RESID 65 (F): CA 60.600 60.600 59.485 1.115 RESID 65 (F): CB 39.400 39.400 38.964 0.436 RESID 65 (F): H 8.560 8.560 8.842 -0.282 RESID 66 (K): N 119.800 119.800 119.624 0.176 RESID 66 (K): HA 3.620 3.620 3.776 -0.156 RESID 66 (K): C 177.600 177.600 178.798 -1.198 RESID 66 (K): CA 60.700 60.700 59.655 1.045 RESID 66 (K): CB 32.500 32.500 32.320 0.180 RESID 66 (K): H 8.610 8.610 8.897 -0.287 RESID 67 (A): N 119.000 119.000 121.227 -2.227 RESID 67 (A): HA 4.230 4.230 4.141 0.089 RESID 67 (A): C 180.400 180.400 179.163 1.237 RESID 67 (A): CA 55.000 55.000 54.668 0.332 RESID 67 (A): CB 18.000 18.000 18.573 -0.573 RESID 67 (A): H 8.000 8.000 8.311 -0.311 RESID 68 (A): N 122.200 122.200 121.983 0.217 RESID 68 (A): HA 4.190 4.190 4.090 0.100 RESID 68 (A): C 179.800 179.800 179.792 0.008 RESID 68 (A): CA 55.200 55.200 54.885 0.315 RESID 68 (A): CB 17.800 17.800 18.312 -0.512 RESID 68 (A): H 7.950 7.950 8.408 -0.458 RESID 69 (L): N 118.900 118.900 119.227 -0.327 RESID 69 (L): HA 3.850 3.850 3.807 0.043 RESID 69 (L): C 179.200 179.200 178.980 0.220 RESID 69 (L): CA 57.500 57.500 58.264 -0.764 RESID 69 (L): CB 41.400 41.400 41.527 -0.127 RESID 69 (L): H 8.020 8.020 8.464 -0.444 RESID 70 (E): N 120.500 120.500 118.142 2.358 RESID 70 (E): HA 3.940 3.940 3.851 0.089 RESID 70 (E): C 180.500 180.500 179.011 1.489 RESID 70 (E): CA 59.900 59.900 59.984 -0.084 RESID 70 (E): CB 29.200 29.200 29.100 0.100 RESID 70 (E): H 8.590 8.590 7.813 0.777 RESID 71 (E): N 122.200 122.200 118.727 3.473 RESID 71 (E): HA 4.070 4.070 4.114 -0.044 RESID 71 (E): C 179.600 179.600 178.712 0.888 RESID 71 (E): CA 59.400 59.400 59.122 0.278 RESID 71 (E): CB 29.400 29.400 28.511 0.889 RESID 71 (E): H 8.300 8.300 7.574 0.726 RESID 72 (A): N 122.800 122.800 123.052 -0.252 RESID 72 (A): HA 3.890 3.890 4.078 -0.188 RESID 72 (A): C 178.500 178.500 179.972 -1.472 RESID 72 (A): CA 55.700 55.700 55.163 0.537 RESID 72 (A): CB 17.200 17.200 18.056 -0.856 RESID 72 (A): H 8.330 8.330 7.677 0.653 RESID 73 (N): N 115.700 115.700 117.617 -1.917 RESID 73 (N): HA 4.450 4.450 4.337 0.113 RESID 73 (N): C 177.600 177.600 177.960 -0.360 RESID 73 (N): CA 56.300 56.300 56.200 0.100 RESID 73 (N): CB 38.900 38.900 38.118 0.782 RESID 73 (N): H 8.460 8.460 8.764 -0.304 RESID 74 (G): N 105.500 105.500 108.103 -2.603 RESID 74 (G): C 177.100 177.100 176.444 0.656 RESID 74 (G): CA 47.000 47.000 47.009 -0.009 RESID 74 (G): H 8.070 8.070 8.702 -0.632 RESID 75 (E): N 123.500 123.500 122.810 0.690 RESID 75 (E): HA 4.110 4.110 3.966 0.144 RESID 75 (E): C 178.500 178.500 179.356 -0.856 RESID 75 (E): CA 58.700 58.700 59.300 -0.600 RESID 75 (E): CB 29.900 29.900 29.636 0.264 RESID 75 (E): H 8.110 8.110 8.241 -0.131 RESID 76 (I): N 120.300 120.300 118.971 1.329 RESID 76 (I): HA 3.820 3.820 3.847 -0.027 RESID 76 (I): C 178.300 178.300 177.241 1.059 RESID 76 (I): CA 65.500 65.500 65.180 0.320 RESID 76 (I): CB 37.900 37.900 38.176 -0.276 RESID 76 (I): H 8.330 8.330 8.518 -0.188 RESID 77 (E): N 119.400 119.400 118.561 0.839 RESID 77 (E): HA 3.920 3.920 4.061 -0.141 RESID 77 (E): C 180.200 180.200 179.416 0.784 RESID 77 (E): CA 59.700 59.700 58.800 0.900 RESID 77 (E): CB 29.300 29.300 30.052 -0.752 RESID 77 (E): H 7.860 7.860 8.037 -0.177 RESID 78 (K): N 121.600 121.600 119.667 1.933 RESID 78 (K): HA 3.900 3.900 4.013 -0.113 RESID 78 (K): C 179.200 179.200 178.291 0.909 RESID 78 (K): CA 59.900 59.900 58.393 1.507 RESID 78 (K): CB 32.300 32.300 32.311 -0.011 RESID 78 (K): H 7.760 7.760 8.370 -0.610 RESID 79 (F): N 115.900 115.900 116.547 -0.647 RESID 79 (F): HA 4.680 4.680 4.691 -0.011 RESID 79 (F): C 174.100 174.100 175.772 -1.672 RESID 79 (F): CA 58.200 58.200 57.003 1.197 RESID 79 (F): CB 36.900 36.900 38.402 -1.502 RESID 79 (F): H 8.170 8.170 7.653 0.517 RESID 80 (S): N 113.300 113.300 114.433 -1.133 RESID 80 (S): HA 4.500 4.500 4.436 0.064 RESID 80 (S): C 173.700 173.700 174.458 -0.758 RESID 80 (S): CA 60.500 60.500 60.784 -0.284 RESID 80 (S): CB 63.400 63.400 64.191 -0.790 RESID 80 (S): H 7.700 7.700 7.521 0.179 RESID 81 (N): N 119.500 119.500 118.864 0.636 RESID 81 (N): HA 4.970 4.970 4.768 0.202 RESID 81 (N): CA 52.100 52.100 52.633 -0.533 RESID 81 (N): CB 40.300 40.300 39.432 0.868 RESID 81 (N): H 7.290 7.290 7.840 -0.550 RESID 82 (R): N 127.400 127.400 126.823 0.577 RESID 82 (R): HA 3.590 3.590 3.114 0.476 RESID 82 (R): C 177.700 177.700 177.266 0.434 RESID 82 (R): CA 59.800 59.800 59.620 0.180 RESID 82 (R): CB 30.100 30.100 29.820 0.280 RESID 82 (R): H 9.050 9.050 8.703 0.347 RESID 83 (S): N 114.600 114.600 113.280 1.320 RESID 83 (S): HA 3.930 3.930 4.211 -0.281 RESID 83 (S): C 177.100 177.100 175.976 1.124 RESID 83 (S): CA 62.200 62.200 61.125 1.075 RESID 83 (S): CB 62.000 62.000 62.578 -0.578 RESID 83 (S): H 8.390 8.390 8.500 -0.110 RESID 84 (N): N 119.700 119.700 118.222 1.478 RESID 84 (N): HA 4.600 4.600 4.781 -0.181 RESID 84 (N): C 179.100 179.100 177.311 1.789 RESID 84 (N): CA 55.400 55.400 55.297 0.103 RESID 84 (N): CB 37.600 37.600 39.123 -1.523 RESID 84 (N): H 7.980 7.980 7.908 0.072 RESID 85 (I): N 122.100 122.100 122.255 -0.155 RESID 85 (I): HA 3.820 3.820 4.213 -0.393 RESID 85 (I): C 176.900 176.900 177.511 -0.611 RESID 85 (I): CA 64.700 64.700 64.353 0.346 RESID 85 (I): CB 37.400 37.400 37.283 0.117 RESID 85 (I): H 7.760 7.760 7.860 -0.100 RESID 86 (C): N 119.200 119.200 116.973 2.227 RESID 86 (C): HA 3.940 3.940 3.831 0.109 RESID 86 (C): C 177.400 177.400 176.789 0.611 RESID 86 (C): CA 63.800 63.800 62.908 0.892 RESID 86 (C): CB 26.900 26.900 26.480 0.420 RESID 86 (C): H 8.330 8.330 8.290 0.040 RESID 87 (R): N 119.200 119.200 120.150 -0.950 RESID 87 (R): HA 4.020 4.020 4.281 -0.261 RESID 87 (R): C 178.500 178.500 177.928 0.572 RESID 87 (R): CA 59.500 59.500 58.599 0.902 RESID 87 (R): CB 30.300 30.300 29.409 0.891 RESID 87 (R): H 7.900 7.900 7.923 -0.023 RESID 88 (F): N 120.300 120.300 120.524 -0.224 RESID 88 (F): HA 4.220 4.220 4.699 -0.479 RESID 88 (F): C 177.200 177.200 176.310 0.890 RESID 88 (F): CA 61.500 61.500 59.231 2.269 RESID 88 (F): CB 39.800 39.800 39.716 0.084 RESID 88 (F): H 7.760 7.760 8.079 -0.319 RESID 89 (L): N 117.900 117.900 121.137 -3.237 RESID 89 (L): HA 3.640 3.640 3.278 0.362 RESID 89 (L): C 178.700 178.700 178.483 0.217 RESID 89 (L): CA 57.400 57.400 57.389 0.011 RESID 89 (L): CB 41.600 41.600 40.857 0.743 RESID 89 (L): H 8.590 8.590 7.973 0.617 RESID 90 (T): N 112.000 112.000 111.288 0.712 RESID 90 (T): HA 3.980 3.980 4.140 -0.160 RESID 90 (T): C 174.900 174.900 175.375 -0.475 RESID 90 (T): CA 65.200 65.200 64.523 0.677 RESID 90 (T): CB 69.300 69.300 69.112 0.188 RESID 90 (T): H 7.690 7.690 7.687 0.003 RESID 91 (A): N 122.400 122.400 121.450 0.950 RESID 91 (A): HA 4.270 4.270 4.496 -0.226 RESID 91 (A): C 177.500 177.500 177.149 0.351 RESID 91 (A): CA 53.000 53.000 51.922 1.078 RESID 91 (A): CB 20.000 20.000 19.971 0.029 RESID 91 (A): H 7.220 7.220 7.428 -0.208 RESID 92 (S): N 112.900 112.900 113.282 -0.382 RESID 92 (S): HA 4.130 4.130 4.311 -0.181 RESID 92 (S): CA 57.600 57.600 58.807 -1.207 RESID 92 (S): CB 64.000 64.000 61.607 2.393 RESID 92 (S): H 7.510 7.510 8.012 -0.502 RESID 93 (Q): N 125.700 125.700 121.634 4.066 RESID 93 (Q): HA 4.200 4.200 4.223 -0.023 RESID 93 (Q): C 176.700 176.700 176.681 0.019 RESID 93 (Q): CA 57.700 57.700 58.941 -1.241 RESID 93 (Q): CB 29.000 29.000 29.443 -0.443 RESID 93 (Q): H 8.710 8.710 8.347 0.363 RESID 94 (D): N 116.400 116.400 114.241 2.159 RESID 94 (D): HA 4.560 4.560 4.805 -0.245 RESID 94 (D): CA 54.000 54.000 53.938 0.062 RESID 94 (D): CB 41.700 41.700 41.694 0.006 RESID 94 (D): H 7.800 7.800 8.485 -0.685 RESID 95 (K): N 114.300 114.300 115.512 -1.212 RESID 95 (K): H 8.290 8.290 8.512 -0.222 RESID 96 (I): HA 4.320 4.320 4.485 -0.165 RESID 96 (I): C 177.000 177.000 176.479 0.521 RESID 96 (I): CA 60.800 60.800 59.702 1.098 RESID 96 (I): CB 38.100 38.100 40.157 -2.058 RESID 97 (L): N 131.100 131.100 127.546 3.554 RESID 97 (L): HA 3.120 3.120 3.055 0.065 RESID 97 (L): C 177.200 177.200 176.878 0.322 RESID 97 (L): CA 58.000 58.000 57.666 0.334 RESID 97 (L): CB 42.900 42.900 42.068 0.832 RESID 97 (L): H 8.620 8.620 9.160 -0.540 RESID 98 (F): N 113.600 113.600 109.499 4.101 RESID 98 (F): HA 5.100 5.100 4.951 0.149 RESID 98 (F): C 175.400 175.400 174.863 0.537 RESID 98 (F): CA 55.700 55.700 55.193 0.507 RESID 98 (F): CB 37.600 37.600 38.063 -0.463 RESID 98 (F): H 8.450 8.450 7.667 0.783 RESID 99 (K): N 119.500 119.500 123.726 -4.226 RESID 99 (K): HA 3.880 3.880 3.725 0.155 RESID 99 (K): C 178.900 178.900 177.719 1.181 RESID 99 (K): CA 61.100 61.100 60.831 0.269 RESID 99 (K): CB 33.500 33.500 32.055 1.445 RESID 99 (K): H 6.790 6.790 7.340 -0.550 RESID 100 (D): N 117.800 117.800 117.792 0.008 RESID 100 (D): HA 4.610 4.610 4.404 0.206 RESID 100 (D): C 179.000 179.000 178.582 0.418 RESID 100 (D): CA 57.800 57.800 57.096 0.704 RESID 100 (D): CB 40.400 40.400 40.259 0.141 RESID 100 (D): H 8.520 8.520 8.641 -0.121 RESID 101 (V): N 122.600 122.600 118.760 3.840 RESID 101 (V): HA 3.860 3.860 3.849 0.011 RESID 101 (V): C 177.100 177.100 177.946 -0.846 RESID 101 (V): CA 65.700 65.700 66.598 -0.898 RESID 101 (V): CB 32.300 32.300 32.053 0.247 RESID 101 (V): H 8.210 8.210 7.215 0.995 RESID 102 (N): N 121.000 121.000 118.153 2.847 RESID 102 (N): HA 4.560 4.560 4.802 -0.242 RESID 102 (N): C 178.500 178.500 178.048 0.452 RESID 102 (N): CA 56.200 56.200 56.373 -0.173 RESID 102 (N): CB 37.900 37.900 37.778 0.122 RESID 102 (N): H 9.060 9.060 8.654 0.406 RESID 103 (R): N 120.700 120.700 119.455 1.245 RESID 103 (R): HA 4.160 4.160 4.281 -0.121 RESID 103 (R): C 177.900 177.900 178.108 -0.208 RESID 103 (R): CA 59.100 59.100 59.320 -0.220 RESID 103 (R): CB 29.900 29.900 30.869 -0.969 RESID 103 (R): H 7.640 7.640 8.505 -0.865 RESID 104 (K): N 119.700 119.700 120.913 -1.213 RESID 104 (K): HA 4.190 4.190 4.246 -0.056 RESID 104 (K): C 179.300 179.300 178.682 0.618 RESID 104 (K): CA 60.100 60.100 59.422 0.678 RESID 104 (K): CB 32.500 32.500 32.630 -0.130 RESID 104 (K): H 7.960 7.960 7.954 0.006 RESID 105 (L): N 118.200 118.200 121.389 -3.189 RESID 105 (L): HA 4.040 4.040 4.228 -0.188 RESID 105 (L): C 178.400 178.400 178.493 -0.093 RESID 105 (L): CA 58.500 58.500 58.265 0.235 RESID 105 (L): CB 42.500 42.500 42.105 0.395 RESID 105 (L): H 8.990 8.990 9.127 -0.137 RESID 106 (S): N 111.700 111.700 114.107 -2.407 RESID 106 (S): HA 3.870 3.870 4.499 -0.629 RESID 106 (S): C 177.500 177.500 176.900 0.600 RESID 106 (S): CA 61.400 61.400 61.974 -0.574 RESID 106 (S): CB 62.600 62.600 62.248 0.352 RESID 106 (S): H 7.980 7.980 7.920 0.060 RESID 107 (D): N 122.000 122.000 122.703 -0.703 RESID 107 (D): HA 4.440 4.440 4.372 0.068 RESID 107 (D): C 179.700 179.700 178.482 1.218 RESID 107 (D): CA 57.900 57.900 57.575 0.325 RESID 107 (D): CB 40.600 40.600 40.784 -0.184 RESID 107 (D): H 8.500 8.500 7.610 0.890 RESID 108 (V): N 119.200 119.200 119.023 0.177 RESID 108 (V): HA 4.010 4.010 3.792 0.218 RESID 108 (V): C 178.400 178.400 177.469 0.931 RESID 108 (V): CA 65.600 65.600 66.500 -0.900 RESID 108 (V): CB 31.500 31.500 31.340 0.160 RESID 108 (V): H 8.830 8.830 7.670 1.160 RESID 109 (W): N 121.900 121.900 121.152 0.748 RESID 109 (W): HA 4.270 4.270 3.912 0.358 RESID 109 (W): C 178.000 178.000 178.032 -0.032 RESID 109 (W): CA 60.100 60.100 59.791 0.309 RESID 109 (W): CB 29.700 29.700 29.513 0.187 RESID 109 (W): H 8.710 8.710 7.762 0.948 RESID 110 (K): N 119.500 119.500 118.234 1.266 RESID 110 (K): HA 3.630 3.630 3.715 -0.085 RESID 110 (K): C 178.000 178.000 179.113 -1.113 RESID 110 (K): CA 60.500 60.500 59.813 0.687 RESID 110 (K): CB 32.200 32.200 32.041 0.159 RESID 110 (K): H 8.010 8.010 7.799 0.211 RESID 111 (E): N 116.700 116.700 118.094 -1.394 RESID 111 (E): HA 4.010 4.010 4.118 -0.108 RESID 111 (E): C 178.400 178.400 178.590 -0.190 RESID 111 (E): CA 58.800 58.800 58.171 0.629 RESID 111 (E): CB 30.400 30.400 30.004 0.396 RESID 111 (E): H 7.000 7.000 7.603 -0.603 RESID 112 (L): N 119.000 119.000 121.426 -2.426 RESID 112 (L): HA 3.740 3.740 4.174 -0.434 RESID 112 (L): C 177.600 177.600 177.583 0.017 RESID 112 (L): CA 57.800 57.800 57.119 0.681 RESID 112 (L): CB 42.200 42.200 42.025 0.175 RESID 112 (L): H 8.380 8.380 8.176 0.204 RESID 113 (S): N 113.100 113.100 114.896 -1.796 RESID 113 (S): HA 3.190 3.190 3.545 -0.355 RESID 113 (S): C 176.300 176.300 175.991 0.309 RESID 113 (S): CA 61.600 61.600 61.230 0.370 RESID 113 (S): CB 61.800 61.800 62.112 -0.312 RESID 113 (S): H 8.490 8.490 8.048 0.442 RESID 114 (L): N 121.500 121.500 121.286 0.214 RESID 114 (L): HA 4.020 4.020 4.047 -0.027 RESID 114 (L): C 179.100 179.100 177.366 1.734 RESID 114 (L): CA 58.000 58.000 57.099 0.901 RESID 114 (L): CB 41.800 41.800 40.617 1.183 RESID 114 (L): H 6.810 6.810 7.105 -0.295 RESID 115 (L): N 118.200 118.200 118.794 -0.594 RESID 115 (L): HA 4.060 4.060 3.955 0.105 RESID 115 (L): C 179.600 179.600 179.223 0.377 RESID 115 (L): CA 57.700 57.700 57.095 0.605 RESID 115 (L): CB 43.100 43.100 41.918 1.182 RESID 115 (L): H 7.270 7.270 7.037 0.233 RESID 116 (L): N 118.700 118.700 120.090 -1.390 RESID 116 (L): HA 3.850 3.850 3.811 0.039 RESID 116 (L): C 179.300 179.300 179.402 -0.102 RESID 116 (L): CA 57.600 57.600 58.185 -0.585 RESID 116 (L): CB 41.400 41.400 41.685 -0.285 RESID 116 (L): H 8.440 8.440 8.157 0.283 RESID 117 (Q): N 119.500 119.500 117.269 2.231 RESID 117 (Q): HA 4.340 4.340 4.183 0.157 RESID 117 (Q): C 178.200 178.200 178.677 -0.477 RESID 117 (Q): CA 58.800 58.800 58.915 -0.115 RESID 117 (Q): CB 28.800 28.800 28.697 0.103 RESID 117 (Q): H 8.030 8.030 8.033 -0.003 RESID 118 (V): N 117.600 117.600 119.036 -1.436 RESID 118 (V): HA 3.840 3.840 3.797 0.043 RESID 118 (V): C 177.900 177.900 177.645 0.255 RESID 118 (V): CA 65.400 65.400 65.156 0.244 RESID 118 (V): CB 32.900 32.900 31.842 1.058 RESID 118 (V): H 8.110 8.110 7.996 0.114 RESID 119 (E): N 116.900 116.900 118.882 -1.982 RESID 119 (E): HA 4.310 4.310 4.064 0.246 RESID 119 (E): C 177.700 177.700 178.810 -1.110 RESID 119 (E): CA 58.400 58.400 59.095 -0.695 RESID 119 (E): CB 30.700 30.700 29.316 1.384 RESID 119 (E): H 8.620 8.620 8.248 0.372 RESID 120 (Q): N 113.300 113.300 117.125 -3.825 RESID 120 (Q): HA 4.450 4.450 4.339 0.111 RESID 120 (Q): C 174.700 174.700 176.441 -1.741 RESID 120 (Q): CA 54.500 54.500 55.742 -1.242 RESID 120 (Q): CB 28.600 28.600 29.792 -1.192 RESID 120 (Q): H 7.350 7.350 8.045 -0.695 RESID 121 (R): N 114.800 114.800 115.789 -0.989 RESID 121 (R): HA 4.120 4.120 4.158 -0.038 RESID 121 (R): C 175.600 175.600 175.682 -0.082 RESID 121 (R): CA 56.600 56.600 57.138 -0.538 RESID 121 (R): CB 27.700 27.700 27.495 0.205 RESID 121 (R): H 7.410 7.410 7.912 -0.502 RESID 122 (M): N 120.300 120.300 117.780 2.520 RESID 122 (M): HA 4.600 4.600 4.806 -0.206 RESID 122 (M): CA 53.700 53.700 53.526 0.173 RESID 122 (M): CB 34.700 34.700 32.459 2.241 RESID 122 (M): H 7.760 7.760 7.480 0.280 RESID 123 (P): HA 4.480 4.480 4.457 0.023 RESID 123 (P): C 176.300 176.300 175.706 0.594 RESID 123 (P): CA 62.800 62.800 63.504 -0.704 RESID 123 (P): CB 31.300 31.300 31.733 -0.433 RESID 124 (V): N 120.000 120.000 122.349 -2.349 RESID 124 (V): HA 4.080 4.080 4.452 -0.372 RESID 124 (V): C 175.800 175.800 175.127 0.673 RESID 124 (V): CA 61.700 61.700 60.763 0.937 RESID 124 (V): CB 33.100 33.100 34.346 -1.246 RESID 124 (V): H 8.080 8.080 8.294 -0.214 RESID 125 (S): N 121.200 121.200 119.374 1.826 RESID 125 (S): HA 4.800 4.800 4.919 -0.119 RESID 125 (S): CA 56.200 56.200 55.528 0.672 RESID 125 (S): CB 63.700 63.700 64.143 -0.443 RESID 125 (S): H 8.380 8.380 8.280 0.100 RESID 126 (P): HA 4.480 4.480 4.364 0.116 RESID 126 (P): C 177.100 177.100 177.017 0.083 RESID 126 (P): CA 63.400 63.400 64.017 -0.618 RESID 126 (P): CB 31.900 31.900 30.035 1.865 RESID 127 (I): N 119.900 119.900 120.682 -0.782 RESID 127 (I): HA 4.140 4.140 3.969 0.171 RESID 127 (I): C 176.300 176.300 176.595 -0.295 RESID 127 (I): CA 61.300 61.300 64.246 -2.946 RESID 127 (I): CB 38.800 38.800 36.959 1.841 RESID 127 (I): H 8.050 8.050 9.031 -0.981 RESID 128 (S): N 119.000 119.000 114.047 4.953 RESID 128 (S): HA 4.400 4.400 4.202 0.198 RESID 128 (S): C 174.600 174.600 173.197 1.403 RESID 128 (S): CA 58.300 58.300 59.927 -1.627 RESID 128 (S): CB 63.600 63.600 62.221 1.379 RESID 128 (S): H 8.230 8.230 8.636 -0.406 RESID 129 (Q): N 122.600 122.600 116.769 5.831 RESID 129 (Q): HA 4.230 4.230 4.588 -0.358 RESID 129 (Q): C 176.200 176.200 175.711 0.489 RESID 129 (Q): CA 56.300 56.300 55.193 1.107 RESID 129 (Q): CB 29.100 29.100 30.011 -0.911 RESID 129 (Q): H 8.340 8.340 8.282 0.058 RESID 130 (G): N 109.200 109.200 108.388 0.812 RESID 130 (G): C 175.100 175.100 174.456 0.644 RESID 130 (G): CA 45.200 45.200 45.575 -0.375 RESID 130 (G): H 8.150 8.150 8.434 -0.284 RESID 131 (A): N 124.700 124.700 123.708 0.992 RESID 131 (A): HA 4.230 4.230 3.028 1.202 RESID 131 (A): C 178.700 178.700 177.314 1.386 RESID 131 (A): CA 53.800 53.800 51.631 2.169 RESID 131 (A): CB 18.900 18.900 18.445 0.456 RESID 131 (A): H 8.070 8.070 8.361 -0.291 RESID 132 (S): N 113.200 113.200 114.847 -1.647 RESID 132 (S): HA 4.580 4.580 4.556 0.024 RESID 132 (S): C 175.700 175.700 175.061 0.639 RESID 132 (S): CA 58.500 58.500 58.460 0.040 RESID 132 (S): CB 63.800 63.800 62.410 1.390 RESID 132 (S): H 8.340 8.340 8.115 0.225 RESID 133 (W): N 122.800 122.800 122.928 -0.128 RESID 133 (W): HA 4.530 4.530 4.303 0.227 RESID 133 (W): C 178.200 178.200 177.820 0.380 RESID 133 (W): CA 58.900 58.900 59.330 -0.430 RESID 133 (W): CB 29.200 29.200 27.360 1.840 RESID 133 (W): H 8.380 8.380 7.226 1.154 RESID 134 (A): N 120.600 120.600 120.182 0.418 RESID 134 (A): HA 4.250 4.250 3.879 0.371 RESID 134 (A): C 180.700 180.700 179.596 1.104 RESID 134 (A): CA 55.700 55.700 55.361 0.339 RESID 134 (A): CB 18.000 18.000 17.888 0.112 RESID 134 (A): H 8.420 8.420 8.559 -0.139 RESID 135 (Q): N 118.900 118.900 119.318 -0.418 RESID 135 (Q): HA 4.100 4.100 4.001 0.099 RESID 135 (Q): C 179.200 179.200 178.381 0.819 RESID 135 (Q): CA 59.000 59.000 58.680 0.320 RESID 135 (Q): CB 28.500 28.500 28.120 0.380 RESID 135 (Q): H 7.860 7.860 7.747 0.113 RESID 136 (E): N 120.900 120.900 119.818 1.082 RESID 136 (E): HA 3.820 3.820 4.088 -0.268 RESID 136 (E): C 177.800 177.800 178.935 -1.135 RESID 136 (E): CA 59.000 59.000 59.189 -0.189 RESID 136 (E): CB 30.000 30.000 29.686 0.314 RESID 136 (E): H 7.720 7.720 8.039 -0.319 RESID 137 (D): N 118.200 118.200 120.468 -2.268 RESID 137 (D): HA 4.460 4.460 4.354 0.106 RESID 137 (D): C 178.100 178.100 178.722 -0.622 RESID 137 (D): CA 57.200 57.200 57.913 -0.713 RESID 137 (D): CB 40.100 40.100 40.855 -0.756 RESID 137 (D): H 8.800 8.800 8.608 0.192 RESID 138 (Q): N 116.900 116.900 118.113 -1.213 RESID 138 (Q): HA 3.880 3.880 3.973 -0.093 RESID 138 (Q): C 178.400 178.400 178.659 -0.259 RESID 138 (Q): CA 58.900 58.900 58.832 0.068 RESID 138 (Q): CB 28.700 28.700 28.514 0.186 RESID 138 (Q): H 7.510 7.510 7.844 -0.334 RESID 139 (Q): N 119.500 119.500 119.032 0.468 RESID 139 (Q): HA 4.110 4.110 3.984 0.126 RESID 139 (Q): C 178.900 178.900 178.759 0.141 RESID 139 (Q): CA 58.900 58.900 58.931 -0.031 RESID 139 (Q): CB 28.600 28.600 28.407 0.193 RESID 139 (Q): H 7.520 7.520 7.680 -0.160 RESID 140 (D): N 121.700 121.700 118.262 3.438 RESID 140 (D): HA 4.020 4.020 4.576 -0.556 RESID 140 (D): C 177.700 177.700 178.035 -0.335 RESID 140 (D): CA 57.300 57.300 56.254 1.046 RESID 140 (D): CB 40.700 40.700 40.292 0.408 RESID 140 (D): H 9.130 9.130 7.878 1.252 RESID 141 (A): N 121.000 121.000 124.182 -3.182 RESID 141 (A): HA 4.250 4.250 4.097 0.153 RESID 141 (A): C 180.800 180.800 178.953 1.847 RESID 141 (A): CA 55.400 55.400 54.929 0.471 RESID 141 (A): CB 19.500 19.500 18.583 0.917 RESID 141 (A): H 8.720 8.720 7.978 0.742 RESID 142 (D): N 119.100 119.100 118.278 0.822 RESID 142 (D): HA 4.430 4.430 4.332 0.098 RESID 142 (D): C 178.600 178.600 178.807 -0.207 RESID 142 (D): CA 57.600 57.600 57.398 0.202 RESID 142 (D): CB 41.300 41.300 40.568 0.732 RESID 142 (D): H 7.850 7.850 8.738 -0.888 RESID 143 (E): N 119.500 119.500 117.854 1.646 RESID 143 (E): HA 4.030 4.030 4.185 -0.155 RESID 143 (E): C 180.100 180.100 178.580 1.520 RESID 143 (E): CA 59.700 59.700 58.544 1.156 RESID 143 (E): CB 29.600 29.600 29.842 -0.242 RESID 143 (E): H 7.860 7.860 7.678 0.182 RESID 144 (D): N 121.000 121.000 120.838 0.162 RESID 144 (D): HA 4.650 4.650 4.317 0.333 RESID 144 (D): C 179.500 179.500 178.400 1.100 RESID 144 (D): CA 57.500 57.500 57.473 0.027 RESID 144 (D): CB 41.100 41.100 40.744 0.356 RESID 144 (D): H 8.840 8.840 8.136 0.704 RESID 145 (R): N 121.400 121.400 117.894 3.506 RESID 145 (R): HA 4.130 4.130 4.214 -0.084 RESID 145 (R): C 178.700 178.700 179.052 -0.352 RESID 145 (R): CA 59.500 59.500 59.450 0.050 RESID 145 (R): CB 29.600 29.600 29.808 -0.208 RESID 145 (R): H 8.510 8.510 8.047 0.463 RESID 146 (R): N 119.400 119.400 119.424 -0.024 RESID 146 (R): HA 4.110 4.110 4.146 -0.036 RESID 146 (R): C 178.400 178.400 178.034 0.366 RESID 146 (R): CA 59.400 59.400 58.598 0.802 RESID 146 (R): CB 30.200 30.200 29.756 0.444 RESID 146 (R): H 7.680 7.680 7.837 -0.157 RESID 147 (A): N 120.300 120.300 122.343 -2.043 RESID 147 (A): HA 4.310 4.310 4.379 -0.069 RESID 147 (A): C 179.500 179.500 179.180 0.320 RESID 147 (A): CA 54.100 54.100 54.776 -0.676 RESID 147 (A): CB 19.100 19.100 19.012 0.088 RESID 147 (A): H 7.840 7.840 8.016 -0.176 RESID 148 (F): N 119.900 119.900 117.896 2.004 RESID 148 (F): HA 4.390 4.390 4.335 0.055 RESID 148 (F): C 176.900 176.900 177.236 -0.336 RESID 148 (F): CA 60.500 60.500 58.368 2.132 RESID 148 (F): CB 39.700 39.700 38.421 1.279 RESID 148 (F): H 8.210 8.210 8.180 0.030 RESID 149 (Q): N 118.500 118.500 119.150 -0.650 RESID 149 (Q): HA 4.130 4.130 3.401 0.729 RESID 149 (Q): C 176.400 176.400 176.753 -0.353 RESID 149 (Q): CA 56.900 56.900 57.847 -0.947 RESID 149 (Q): CB 28.900 28.900 28.318 0.582 RESID 149 (Q): H 7.960 7.960 8.107 -0.147 RESID 150 (M): N 118.000 118.000 113.641 4.359 RESID 150 (M): HA 4.360 4.360 4.505 -0.145 RESID 150 (M): C 176.300 176.300 175.309 0.991 RESID 150 (M): CA 56.000 56.000 55.202 0.798 RESID 150 (M): CB 32.800 32.800 35.730 -2.930 RESID 150 (M): H 7.760 7.760 7.346 0.414 RESID 151 (L): N 121.200 121.200 121.022 0.178 RESID 151 (L): HA 4.270 4.270 4.080 0.190 RESID 151 (L): C 177.100 177.100 176.859 0.241 RESID 151 (L): CA 55.400 55.400 55.680 -0.280 RESID 151 (L): CB 42.300 42.300 41.542 0.758 RESID 151 (L): H 7.690 7.690 8.102 -0.412 RESID 152 (R): N 121.800 121.800 121.804 -0.004 RESID 152 (R): HA 4.240 4.240 4.362 -0.122 RESID 152 (R): C 176.000 176.000 176.875 -0.875 RESID 152 (R): CA 56.200 56.200 56.345 -0.145 RESID 152 (R): CB 30.900 30.900 31.215 -0.315 RESID 152 (R): H 8.120 8.120 8.468 -0.348 RESID 153 (R): N 123.100 123.100 121.739 1.361 RESID 153 (R): HA 4.360 4.360 4.435 -0.075 RESID 153 (R): C 174.900 174.900 174.879 0.021 RESID 153 (R): CA 56.000 56.000 55.742 0.258 RESID 153 (R): CB 31.000 31.000 29.533 1.467 RESID 153 (R): H 8.380 8.380 8.109 0.271 N HA C CA CB H RESID 3 (N): 2.554 -0.055 1.531 1.232 0.635 -0.660 RESID 4 (L): -2.771 0.068 -0.467 -0.430 0.103 0.369 RESID 5 (K): 2.072 -0.078 0.338 0.503 -0.253 0.079 RESID 6 (H): -1.044 -0.059 0.769 0.234 0.756 -0.103 RESID 7 (I): -1.139 -0.053 -0.947 0.392 0.769 -0.458 RESID 8 (I): 0.788 0.154 0.215 -0.158 1.088 -0.477 RESID 9 (T): 0.765 -0.094 -0.370 0.716 0.035 0.683 RESID 10 (L): 0.348 -0.061 0.486 1.091 1.101 0.358 RESID 11 (G): 0.745 ----- -1.488 0.417 ----- 0.085 RESID 12 (Q): -0.282 -0.351 0.962 1.910 -0.540 0.546 RESID 13 (V): 0.478 0.023 0.707 0.061 0.464 0.483 RESID 14 (I): 1.577 -0.303 -0.473 0.695 0.599 -0.026 RESID 15 (H): 0.642 -0.463 -0.824 2.283 -0.132 0.690 RESID 16 (K): -1.561 0.013 0.402 0.308 0.389 -0.357 RESID 17 (R): -2.138 -0.081 2.063 -0.380 0.243 -0.468 RESID 18 (C): 3.195 -0.282 0.922 5.041 -0.162 0.954 RESID 19 (E): -1.333 -0.270 -0.861 -0.228 0.635 -0.118 RESID 20 (E): -0.112 0.028 -0.461 -0.533 0.516 -0.415 RESID 21 (M): 1.828 -0.003 1.559 0.633 1.119 -0.723 RESID 22 (K): -3.014 -0.368 -0.816 0.744 0.094 -0.011 RESID 23 (Y): -3.032 0.333 -1.781 -3.608 1.258 -0.766 RESID 24 (C): -5.417 -0.338 -1.248 0.800 0.503 -0.399 RESID 25 (K): -2.717 -0.313 1.282 1.222 0.991 -0.505 RESID 26 (K): 1.545 0.045 1.850 -0.838 -1.495 2.223 RESID 27 (Q): 2.506 -0.475 1.817 0.138 3.273 2.086 RESID 28 (C): -0.755 0.343 -0.453 0.760 0.340 0.438 RESID 29 (R): 0.095 -0.152 0.169 0.030 0.027 0.046 RESID 30 (R): -0.264 -0.205 -0.450 -1.430 -1.020 0.401 RESID 31 (L): -0.452 0.522 0.183 0.532 0.100 -1.073 RESID 32 (G): 0.026 ----- -0.263 1.154 ----- 0.029 RESID 33 (H): -1.736 0.012 1.255 -0.932 0.555 0.382 RESID 34 (R): 2.879 -0.119 1.090 0.049 0.264 0.053 RESID 35 (V): -2.083 -0.082 -0.343 1.642 0.150 0.480 RESID 36 (L): -0.874 0.145 0.392 0.242 0.485 -0.867 RESID 37 (G): -0.382 ----- 0.376 -0.182 ----- 0.155 RESID 38 (L): 0.903 -0.180 -1.524 0.369 -0.588 0.255 RESID 39 (I): -6.808 0.241 1.067 -0.856 0.758 0.482 RESID 40 (K): 0.970 0.331 ----- 0.483 -0.048 -0.922 RESID 41 (P): ----- 0.063 -0.502 0.108 0.318 ----- RESID 42 (L): -5.596 0.068 -0.229 -0.690 -0.712 -0.286 RESID 43 (E): 0.511 -0.061 0.223 -0.171 0.680 0.081 RESID 44 (M): 0.185 0.015 0.100 0.039 -0.295 0.011 RESID 45 (L): -0.388 -0.119 -0.420 -1.924 -1.026 -0.340 RESID 46 (Q): 0.445 -0.076 -1.463 -0.320 1.247 -0.459 RESID 47 (D): -1.158 0.267 -1.646 -1.666 0.245 0.157 RESID 48 (Q): 1.780 0.101 0.151 0.211 0.379 0.449 RESID 49 (G): -0.753 ----- 0.444 0.806 ----- 0.827 RESID 50 (K): -0.673 0.056 0.815 -0.333 -0.772 -0.419 RESID 51 (R): 1.889 -0.048 2.225 -0.243 -0.317 0.211 RESID 52 (S): -2.474 0.016 1.459 -0.887 -0.006 -0.537 RESID 53 (V): -4.050 -0.129 ----- 1.461 -0.620 -0.077 RESID 54 (P): ----- 0.023 0.776 -0.791 1.679 ----- RESID 55 (S): 0.634 -0.158 -0.382 1.058 -1.097 0.935 RESID 56 (E): -3.480 0.167 1.137 -0.641 -0.514 -0.072 RESID 57 (K): 0.382 -0.118 0.915 0.483 0.928 -0.126 RESID 58 (L): 2.109 0.038 -0.189 0.105 -0.944 0.560 RESID 59 (T): 4.687 -0.273 0.344 0.770 0.039 0.256 RESID 60 (T): 0.738 -0.039 0.553 0.064 -0.323 0.824 RESID 61 (A): 0.480 -0.072 0.378 0.488 0.582 0.354 RESID 62 (M): 0.645 -0.126 -0.435 -0.179 0.264 0.236 RESID 63 (N): 0.965 0.059 1.143 -0.411 -0.611 -0.481 RESID 64 (R): 2.022 0.028 0.222 0.301 0.627 0.525 RESID 65 (F): 0.727 0.160 -0.573 1.115 0.436 -0.282 RESID 66 (K): 0.176 -0.156 -1.198 1.045 0.180 -0.287 RESID 67 (A): -2.227 0.089 1.237 0.332 -0.573 -0.311 RESID 68 (A): 0.217 0.100 0.008 0.315 -0.512 -0.458 RESID 69 (L): -0.327 0.043 0.220 -0.764 -0.127 -0.444 RESID 70 (E): 2.358 0.089 1.489 -0.084 0.100 0.777 RESID 71 (E): 3.473 -0.044 0.888 0.278 0.889 0.726 RESID 72 (A): -0.252 -0.188 -1.472 0.537 -0.856 0.653 RESID 73 (N): -1.917 0.113 -0.360 0.100 0.782 -0.304 RESID 74 (G): -2.603 ----- 0.656 -0.009 ----- -0.632 RESID 75 (E): 0.690 0.144 -0.856 -0.600 0.264 -0.131 RESID 76 (I): 1.329 -0.027 1.059 0.320 -0.276 -0.188 RESID 77 (E): 0.839 -0.141 0.784 0.900 -0.752 -0.177 RESID 78 (K): 1.933 -0.113 0.909 1.507 -0.011 -0.610 RESID 79 (F): -0.647 -0.011 -1.672 1.197 -1.502 0.517 RESID 80 (S): -1.133 0.064 -0.758 -0.284 -0.790 0.179 RESID 81 (N): 0.636 0.202 ----- -0.533 0.868 -0.550 RESID 82 (R): 0.577 0.476 0.434 0.180 0.280 0.347 RESID 83 (S): 1.320 -0.281 1.124 1.075 -0.578 -0.110 RESID 84 (N): 1.478 -0.181 1.789 0.103 -1.523 0.072 RESID 85 (I): -0.155 -0.393 -0.611 0.346 0.117 -0.100 RESID 86 (C): 2.227 0.109 0.611 0.892 0.420 0.040 RESID 87 (R): -0.950 -0.261 0.572 0.902 0.891 -0.023 RESID 88 (F): -0.224 -0.479 0.890 2.269 0.084 -0.319 RESID 89 (L): -3.237 0.362 0.217 0.011 0.743 0.617 RESID 90 (T): 0.712 -0.160 -0.475 0.677 0.188 0.003 RESID 91 (A): 0.950 -0.226 0.351 1.078 0.029 -0.208 RESID 92 (S): -0.382 -0.181 ----- -1.207 2.393 -0.502 RESID 93 (Q): 4.066 -0.023 0.019 -1.241 -0.443 0.363 RESID 94 (D): 2.159 -0.245 ----- 0.062 0.006 -0.685 RESID 95 (K): -1.212 ----- ----- ----- ----- -0.222 RESID 96 (I): ----- -0.165 0.521 1.098 -2.058 ----- RESID 97 (L): 3.554 0.065 0.322 0.334 0.832 -0.540 RESID 98 (F): 4.101 0.149 0.537 0.507 -0.463 0.783 RESID 99 (K): -4.226 0.155 1.181 0.269 1.445 -0.550 RESID 100 (D): 0.008 0.206 0.418 0.704 0.141 -0.121 RESID 101 (V): 3.840 0.011 -0.846 -0.898 0.247 0.995 RESID 102 (N): 2.847 -0.242 0.452 -0.173 0.122 0.406 RESID 103 (R): 1.245 -0.121 -0.208 -0.220 -0.969 -0.865 RESID 104 (K): -1.213 -0.056 0.618 0.678 -0.130 0.006 RESID 105 (L): -3.189 -0.188 -0.093 0.235 0.395 -0.137 RESID 106 (S): -2.407 -0.629 0.600 -0.574 0.352 0.060 RESID 107 (D): -0.703 0.068 1.218 0.325 -0.184 0.890 RESID 108 (V): 0.177 0.218 0.931 -0.900 0.160 1.160 RESID 109 (W): 0.748 0.358 -0.032 0.309 0.187 0.948 RESID 110 (K): 1.266 -0.085 -1.113 0.687 0.159 0.211 RESID 111 (E): -1.394 -0.108 -0.190 0.629 0.396 -0.603 RESID 112 (L): -2.426 -0.434 0.017 0.681 0.175 0.204 RESID 113 (S): -1.796 -0.355 0.309 0.370 -0.312 0.442 RESID 114 (L): 0.214 -0.027 1.734 0.901 1.183 -0.295 RESID 115 (L): -0.594 0.105 0.377 0.605 1.182 0.233 RESID 116 (L): -1.390 0.039 -0.102 -0.585 -0.285 0.283 RESID 117 (Q): 2.231 0.157 -0.477 -0.115 0.103 -0.003 RESID 118 (V): -1.436 0.043 0.255 0.244 1.058 0.114 RESID 119 (E): -1.982 0.246 -1.110 -0.695 1.384 0.372 RESID 120 (Q): -3.825 0.111 -1.741 -1.242 -1.192 -0.695 RESID 121 (R): -0.989 -0.038 -0.082 -0.538 0.205 -0.502 RESID 122 (M): 2.520 -0.206 ----- 0.173 2.241 0.280 RESID 123 (P): ----- 0.023 0.594 -0.704 -0.433 ----- RESID 124 (V): -2.349 -0.372 0.673 0.937 -1.246 -0.214 RESID 125 (S): 1.826 -0.119 ----- 0.672 -0.443 0.100 RESID 126 (P): ----- 0.116 0.083 -0.618 1.865 ----- RESID 127 (I): -0.782 0.171 -0.295 -2.946 1.841 -0.981 RESID 128 (S): 4.953 0.198 1.403 -1.627 1.379 -0.406 RESID 129 (Q): 5.831 -0.358 0.489 1.107 -0.911 0.058 RESID 130 (G): 0.812 ----- 0.644 -0.375 ----- -0.284 RESID 131 (A): 0.992 1.202 1.386 2.169 0.456 -0.291 RESID 132 (S): -1.647 0.024 0.639 0.040 1.390 0.225 RESID 133 (W): -0.128 0.227 0.380 -0.430 1.840 1.154 RESID 134 (A): 0.418 0.371 1.104 0.339 0.112 -0.139 RESID 135 (Q): -0.418 0.099 0.819 0.320 0.380 0.113 RESID 136 (E): 1.082 -0.268 -1.135 -0.189 0.314 -0.319 RESID 137 (D): -2.268 0.106 -0.622 -0.713 -0.756 0.192 RESID 138 (Q): -1.213 -0.093 -0.259 0.068 0.186 -0.334 RESID 139 (Q): 0.468 0.126 0.141 -0.031 0.193 -0.160 RESID 140 (D): 3.438 -0.556 -0.335 1.046 0.408 1.252 RESID 141 (A): -3.182 0.153 1.847 0.471 0.917 0.742 RESID 142 (D): 0.822 0.098 -0.207 0.202 0.732 -0.888 RESID 143 (E): 1.646 -0.155 1.520 1.156 -0.242 0.182 RESID 144 (D): 0.162 0.333 1.100 0.027 0.356 0.704 RESID 145 (R): 3.506 -0.084 -0.352 0.050 -0.208 0.463 RESID 146 (R): -0.024 -0.036 0.366 0.802 0.444 -0.157 RESID 147 (A): -2.043 -0.069 0.320 -0.676 0.088 -0.176 RESID 148 (F): 2.004 0.055 -0.336 2.132 1.279 0.030 RESID 149 (Q): -0.650 0.729 -0.353 -0.947 0.582 -0.147 RESID 150 (M): 4.359 -0.145 0.991 0.798 -2.930 0.414 RESID 151 (L): 0.178 0.190 0.241 -0.280 0.758 -0.412 RESID 152 (R): -0.004 -0.122 -0.875 -0.145 -0.315 -0.348 RESID 153 (R): 1.361 -0.075 0.021 0.258 1.467 0.271 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 147 Average Difference: -0.062 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 157 Average Difference: 0.011 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 144 Average Difference: -0.220 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 151 Average Difference: -0.185 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 145 Average Difference: -0.204 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 147 Average Difference: -0.043 +/- 0.549 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.207 -0.207 RESID 2 (E): HA 3.980 3.980 4.086 -0.106 RESID 2 (E): C 178.400 178.400 177.839 0.561 RESID 2 (E): CA 59.400 59.400 59.364 0.037 RESID 2 (E): CB 29.200 29.200 29.100 0.100 RESID 2 (E): H 8.140 8.140 8.892 -0.752 RESID 3 (N): N 117.300 117.300 115.409 1.891 RESID 3 (N): HA 4.640 4.640 4.672 -0.032 RESID 3 (N): C 177.900 177.900 176.493 1.407 RESID 3 (N): CA 55.800 55.800 54.718 1.082 RESID 3 (N): CB 39.000 39.000 38.235 0.765 RESID 3 (N): H 7.960 7.960 8.662 -0.702 RESID 4 (L): N 119.700 119.700 122.077 -2.377 RESID 4 (L): HA 4.030 4.030 3.962 0.068 RESID 4 (L): C 177.900 177.900 178.343 -0.443 RESID 4 (L): CA 58.400 58.400 58.886 -0.486 RESID 4 (L): CB 42.000 42.000 41.815 0.185 RESID 4 (L): H 8.450 8.450 8.129 0.321 RESID 5 (K): N 118.200 118.200 115.818 2.382 RESID 5 (K): HA 3.940 3.940 4.047 -0.107 RESID 5 (K): C 179.200 179.200 178.867 0.333 RESID 5 (K): CA 60.000 60.000 59.338 0.662 RESID 5 (K): CB 31.900 31.900 32.131 -0.231 RESID 5 (K): H 7.940 7.940 7.858 0.082 RESID 6 (H): N 118.400 118.400 119.397 -0.997 RESID 6 (H): HA 4.420 4.420 4.481 -0.061 RESID 6 (H): C 178.200 178.200 177.375 0.825 RESID 6 (H): CA 59.100 59.100 58.629 0.471 RESID 6 (H): CB 30.900 30.900 30.130 0.770 RESID 6 (H): H 7.710 7.710 7.781 -0.071 RESID 7 (I): N 120.300 120.300 121.286 -0.986 RESID 7 (I): HA 3.440 3.440 3.494 -0.054 RESID 7 (I): C 176.500 176.500 177.350 -0.850 RESID 7 (I): CA 66.000 66.000 65.441 0.559 RESID 7 (I): CB 38.700 38.700 38.022 0.678 RESID 7 (I): H 7.950 7.950 8.343 -0.393 RESID 8 (I): N 120.200 120.200 119.650 0.550 RESID 8 (I): HA 3.580 3.580 3.423 0.157 RESID 8 (I): C 178.000 178.000 177.821 0.179 RESID 8 (I): CA 65.800 65.800 66.152 -0.352 RESID 8 (I): CB 38.600 38.600 37.560 1.040 RESID 8 (I): H 8.450 8.450 8.840 -0.390 RESID 9 (T): N 115.400 115.400 114.654 0.746 RESID 9 (T): HA 3.880 3.880 4.103 -0.223 RESID 9 (T): C 176.300 176.300 176.518 -0.218 RESID 9 (T): CA 66.900 66.900 65.777 1.123 RESID 9 (T): CB 68.800 68.800 68.762 0.038 RESID 9 (T): H 8.120 8.120 7.558 0.562 RESID 10 (L): N 122.100 122.100 121.676 0.424 RESID 10 (L): HA 4.050 4.050 4.081 -0.031 RESID 10 (L): C 178.800 178.800 178.250 0.550 RESID 10 (L): CA 57.900 57.900 56.858 1.042 RESID 10 (L): CB 42.300 42.300 41.202 1.098 RESID 10 (L): H 7.950 7.950 7.450 0.500 RESID 11 (G): N 105.800 105.800 106.091 -0.291 RESID 11 (G): C 174.700 174.700 176.311 -1.611 RESID 11 (G): CA 47.500 47.500 47.042 0.458 RESID 11 (G): H 8.660 8.660 8.469 0.191 RESID 12 (Q): N 119.600 119.600 119.673 -0.073 RESID 12 (Q): HA 3.990 3.990 4.351 -0.361 RESID 12 (Q): C 179.600 179.600 178.613 0.987 RESID 12 (Q): CA 59.300 59.300 58.200 1.100 RESID 12 (Q): CB 27.900 27.900 29.003 -1.103 RESID 12 (Q): H 8.050 8.050 7.559 0.491 RESID 13 (V): N 122.600 122.600 121.959 0.641 RESID 13 (V): HA 3.670 3.670 3.665 0.005 RESID 13 (V): C 178.500 178.500 177.541 0.959 RESID 13 (V): CA 66.700 66.700 66.863 -0.163 RESID 13 (V): CB 31.900 31.900 31.453 0.447 RESID 13 (V): H 8.300 8.300 7.867 0.433 RESID 14 (I): N 121.000 121.000 119.442 1.558 RESID 14 (I): HA 3.470 3.470 3.793 -0.323 RESID 14 (I): C 177.700 177.700 178.471 -0.771 RESID 14 (I): CA 65.800 65.800 65.141 0.659 RESID 14 (I): CB 38.400 38.400 37.729 0.671 RESID 14 (I): H 8.480 8.480 8.658 -0.178 RESID 15 (H): N 118.900 118.900 118.181 0.719 RESID 15 (H): HA 3.900 3.900 4.314 -0.414 RESID 15 (H): C 176.200 176.200 176.824 -0.624 RESID 15 (H): CA 61.300 61.300 59.260 2.040 RESID 15 (H): CB 30.000 30.000 30.191 -0.191 RESID 15 (H): H 8.250 8.250 7.629 0.621 RESID 16 (K): N 118.500 118.500 120.500 -2.000 RESID 16 (K): HA 3.670 3.670 3.644 0.026 RESID 16 (K): C 179.200 179.200 178.937 0.263 RESID 16 (K): CA 59.500 59.500 59.158 0.341 RESID 16 (K): CB 32.500 32.500 32.067 0.433 RESID 16 (K): H 7.820 7.820 8.242 -0.422 RESID 17 (R): N 117.600 117.600 117.716 -0.116 RESID 17 (R): HA 3.960 3.960 4.056 -0.096 RESID 17 (R): C 180.600 180.600 177.302 3.298 RESID 17 (R): CA 59.200 59.200 58.929 0.271 RESID 17 (R): CB 30.500 30.500 29.974 0.525 RESID 17 (R): H 8.330 8.330 8.654 -0.324 RESID 18 (C): N 118.100 118.100 116.101 1.999 RESID 18 (C): HA 3.890 3.890 4.280 -0.390 RESID 18 (C): C 177.300 177.300 177.496 -0.196 RESID 18 (C): CA 65.900 65.900 60.326 5.574 RESID 18 (C): CB 27.600 27.600 27.468 0.132 RESID 18 (C): H 8.550 8.550 7.550 1.000 RESID 19 (E): N 117.900 117.900 119.872 -1.972 RESID 19 (E): HA 3.810 3.810 4.085 -0.275 RESID 19 (E): C 177.100 177.100 177.400 -0.300 RESID 19 (E): CA 58.300 58.300 58.855 -0.555 RESID 19 (E): CB 30.000 30.000 29.593 0.407 RESID 19 (E): H 7.540 7.540 8.162 -0.622 RESID 20 (E): N 115.400 115.400 114.377 1.023 RESID 20 (E): HA 4.220 4.220 4.367 -0.147 RESID 20 (E): C 177.100 177.100 176.722 0.378 RESID 20 (E): CA 55.900 55.900 55.500 0.400 RESID 20 (E): CB 30.600 30.600 29.460 1.140 RESID 20 (E): H 7.190 7.190 7.557 -0.367 RESID 21 (M): N 120.500 120.500 119.118 1.382 RESID 21 (M): HA 4.260 4.260 4.344 -0.084 RESID 21 (M): C 177.800 177.800 176.566 1.234 RESID 21 (M): CA 56.400 56.400 55.276 1.124 RESID 21 (M): CB 33.300 33.300 32.692 0.608 RESID 21 (M): H 6.940 6.940 7.359 -0.419 RESID 22 (K): N 120.500 120.500 123.824 -3.324 RESID 22 (K): HA 3.950 3.950 4.333 -0.383 RESID 22 (K): C 175.400 175.400 175.445 -0.045 RESID 22 (K): CA 57.000 57.000 56.188 0.812 RESID 22 (K): CB 33.600 33.600 32.768 0.832 RESID 22 (K): H 8.760 8.760 8.802 -0.042 RESID 23 (Y): N 115.500 115.500 115.955 -0.455 RESID 23 (Y): HA 4.910 4.910 4.601 0.309 RESID 23 (Y): C 173.700 173.700 174.801 -1.101 RESID 23 (Y): CA 55.000 55.000 57.678 -2.678 RESID 23 (Y): CB 41.900 41.900 42.322 -0.422 RESID 23 (Y): H 7.260 7.260 7.488 -0.228 RESID 24 (C): N 113.600 113.600 118.673 -5.073 RESID 24 (C): HA 3.700 3.700 4.204 -0.504 RESID 24 (C): C 174.700 174.700 176.031 -1.331 RESID 24 (C): CA 60.400 60.400 59.761 0.639 RESID 24 (C): CB 26.100 26.100 25.650 0.450 RESID 24 (C): H 8.720 8.720 9.083 -0.363 RESID 25 (K): N 115.800 115.800 119.228 -3.428 RESID 25 (K): HA 3.580 3.580 3.907 -0.327 RESID 25 (K): C 179.800 179.800 178.690 1.110 RESID 25 (K): CA 60.700 60.700 59.688 1.012 RESID 25 (K): CB 33.300 33.300 32.171 1.129 RESID 25 (K): H 8.050 8.050 8.093 -0.043 RESID 26 (K): N 121.000 121.000 118.558 2.442 RESID 26 (K): HA 3.990 3.990 3.931 0.059 RESID 26 (K): C 181.300 181.300 179.244 2.056 RESID 26 (K): CA 59.000 59.000 59.700 -0.700 RESID 26 (K): CB 30.400 30.400 32.027 -1.627 RESID 26 (K): H 10.600 10.600 8.409 2.191 RESID 27 (Q): N 120.500 120.500 118.203 2.297 RESID 27 (Q): HA 3.970 3.970 4.348 -0.378 RESID 27 (Q): C 180.200 180.200 178.709 1.491 RESID 27 (Q): CA 59.300 59.300 59.327 -0.027 RESID 27 (Q): CB 32.100 32.100 28.952 3.148 RESID 27 (Q): H 9.890 9.890 8.220 1.670 RESID 28 (C): N 118.800 118.800 119.019 -0.219 RESID 28 (C): HA 4.210 4.210 3.975 0.235 RESID 28 (C): C 176.200 176.200 177.118 -0.918 RESID 28 (C): CA 64.300 64.300 64.124 0.176 RESID 28 (C): CB 26.800 26.800 27.100 -0.300 RESID 28 (C): H 8.550 8.550 8.869 -0.319 RESID 29 (R): N 119.300 119.300 117.850 1.450 RESID 29 (R): HA 3.870 3.870 3.933 -0.063 RESID 29 (R): C 178.900 178.900 178.970 -0.070 RESID 29 (R): CA 59.300 59.300 59.445 -0.145 RESID 29 (R): CB 29.200 29.200 29.617 -0.417 RESID 29 (R): H 8.700 8.700 8.518 0.182 RESID 30 (R): N 119.700 119.700 119.402 0.298 RESID 30 (R): HA 3.890 3.890 4.099 -0.209 RESID 30 (R): C 178.000 178.000 178.305 -0.305 RESID 30 (R): CA 58.200 58.200 58.869 -0.669 RESID 30 (R): CB 29.100 29.100 29.956 -0.856 RESID 30 (R): H 7.810 7.810 7.428 0.382 RESID 31 (L): N 120.600 120.600 120.852 -0.252 RESID 31 (L): HA 4.040 4.040 3.503 0.537 RESID 31 (L): C 178.400 178.400 178.050 0.350 RESID 31 (L): CA 58.300 58.300 57.545 0.755 RESID 31 (L): CB 40.200 40.200 40.223 -0.023 RESID 31 (L): H 7.310 7.310 8.032 -0.722 RESID 32 (G): N 105.200 105.200 105.538 -0.338 RESID 32 (G): C 175.600 175.600 175.779 -0.179 RESID 32 (G): CA 48.400 48.400 47.321 1.079 RESID 32 (G): H 7.960 7.960 7.736 0.224 RESID 33 (H): N 120.500 120.500 122.311 -1.811 RESID 33 (H): HA 4.230 4.230 4.143 0.087 RESID 33 (H): C 179.400 179.400 177.976 1.424 RESID 33 (H): CA 59.600 59.600 59.702 -0.102 RESID 33 (H): CB 30.600 30.600 30.140 0.460 RESID 33 (H): H 8.340 8.340 8.174 0.166 RESID 34 (R): N 121.900 121.900 118.934 2.966 RESID 34 (R): HA 3.870 3.870 4.001 -0.131 RESID 34 (R): C 179.600 179.600 178.491 1.109 RESID 34 (R): CA 59.500 59.500 59.260 0.240 RESID 34 (R): CB 30.100 30.100 29.984 0.116 RESID 34 (R): H 8.680 8.680 8.471 0.209 RESID 35 (V): N 118.500 118.500 120.947 -2.447 RESID 35 (V): HA 3.410 3.410 3.362 0.048 RESID 35 (V): C 177.600 177.600 177.741 -0.141 RESID 35 (V): CA 67.800 67.800 66.535 1.265 RESID 35 (V): CB 31.300 31.300 31.480 -0.180 RESID 35 (V): H 8.500 8.500 8.170 0.330 RESID 36 (L): N 118.300 118.300 119.074 -0.774 RESID 36 (L): HA 3.900 3.900 3.750 0.150 RESID 36 (L): C 179.600 179.600 179.245 0.355 RESID 36 (L): CA 58.000 58.000 57.702 0.298 RESID 36 (L): CB 41.400 41.400 41.041 0.359 RESID 36 (L): H 7.890 7.890 8.537 -0.647 RESID 37 (G): N 104.900 104.900 105.077 -0.177 RESID 37 (G): C 175.700 175.700 175.314 0.386 RESID 37 (G): CA 46.700 46.700 46.755 -0.055 RESID 37 (G): H 7.760 7.760 7.497 0.263 RESID 38 (L): N 120.500 120.500 120.139 0.361 RESID 38 (L): HA 3.590 3.590 3.755 -0.165 RESID 38 (L): C 176.900 176.900 177.945 -1.045 RESID 38 (L): CA 56.500 56.500 56.073 0.427 RESID 38 (L): CB 41.600 41.600 42.353 -0.753 RESID 38 (L): H 7.720 7.720 7.492 0.228 RESID 39 (I): N 108.700 108.700 115.756 -7.056 RESID 39 (I): HA 4.190 4.190 4.052 0.138 RESID 39 (I): C 178.100 178.100 177.130 0.970 RESID 39 (I): CA 62.700 62.700 63.426 -0.726 RESID 39 (I): CB 38.500 38.500 38.052 0.448 RESID 39 (I): H 7.540 7.540 7.508 0.032 RESID 40 (K): N 122.800 122.800 122.464 0.336 RESID 40 (K): HA 4.430 4.430 4.158 0.272 RESID 40 (K): CA 60.700 60.700 59.876 0.824 RESID 40 (K): CB 29.400 29.400 29.365 0.035 RESID 40 (K): H 7.600 7.600 8.438 -0.838 RESID 41 (P): HA 4.430 4.430 4.336 0.094 RESID 41 (P): C 178.700 178.700 178.790 -0.090 RESID 41 (P): CA 65.500 65.500 65.523 -0.023 RESID 41 (P): CB 31.600 31.600 31.395 0.205 RESID 42 (L): N 114.400 114.400 118.707 -4.307 RESID 42 (L): HA 4.060 4.060 4.042 0.018 RESID 42 (L): C 178.800 178.800 179.157 -0.357 RESID 42 (L): CA 57.100 57.100 57.686 -0.586 RESID 42 (L): CB 40.300 40.300 41.127 -0.827 RESID 42 (L): H 7.200 7.200 7.616 -0.416 RESID 43 (E): N 119.200 119.200 119.324 -0.124 RESID 43 (E): HA 3.920 3.920 3.958 -0.038 RESID 43 (E): C 179.100 179.100 178.736 0.364 RESID 43 (E): CA 59.500 59.500 59.657 -0.157 RESID 43 (E): CB 30.100 30.100 29.444 0.656 RESID 43 (E): H 8.120 8.120 8.279 -0.159 RESID 44 (M): N 116.500 116.500 116.059 0.441 RESID 44 (M): HA 4.310 4.310 4.294 0.016 RESID 44 (M): C 177.900 177.900 177.936 -0.036 RESID 44 (M): CA 57.600 57.600 57.931 -0.331 RESID 44 (M): CB 32.500 32.500 32.769 -0.269 RESID 44 (M): H 7.600 7.600 7.531 0.069 RESID 45 (L): N 119.900 119.900 119.806 0.094 RESID 45 (L): HA 4.150 4.150 4.264 -0.114 RESID 45 (L): C 178.000 178.000 178.874 -0.874 RESID 45 (L): CA 56.600 56.600 58.183 -1.583 RESID 45 (L): CB 42.000 42.000 42.625 -0.625 RESID 45 (L): H 7.620 7.620 7.922 -0.302 RESID 46 (Q): N 118.300 118.300 118.211 0.089 RESID 46 (Q): HA 4.020 4.020 4.224 -0.204 RESID 46 (Q): C 176.500 176.500 178.422 -1.922 RESID 46 (Q): CA 57.700 57.700 57.808 -0.108 RESID 46 (Q): CB 29.500 29.500 28.107 1.393 RESID 46 (Q): H 7.950 7.950 8.619 -0.669 RESID 47 (D): N 119.000 119.000 120.221 -1.221 RESID 47 (D): HA 4.570 4.570 4.403 0.167 RESID 47 (D): C 176.900 176.900 178.500 -1.600 RESID 47 (D): CA 55.300 55.300 56.457 -1.157 RESID 47 (D): CB 41.300 41.300 40.960 0.340 RESID 47 (D): H 7.890 7.890 7.634 0.256 RESID 48 (Q): N 119.500 119.500 117.444 2.056 RESID 48 (Q): HA 4.230 4.230 4.091 0.139 RESID 48 (Q): C 177.200 177.200 177.135 0.065 RESID 48 (Q): CA 56.700 56.700 57.527 -0.827 RESID 48 (Q): CB 29.300 29.300 29.314 -0.014 RESID 48 (Q): H 8.080 8.080 8.063 0.017 RESID 49 (G): N 108.100 108.100 104.640 3.460 RESID 49 (G): C 174.300 174.300 174.373 -0.073 RESID 49 (G): CA 46.000 46.000 44.695 1.305 RESID 49 (G): H 8.270 8.270 7.911 0.359 RESID 50 (K): N 120.200 120.200 122.174 -1.974 RESID 50 (K): HA 4.320 4.320 4.332 -0.012 RESID 50 (K): C 176.400 176.400 175.864 0.536 RESID 50 (K): CA 56.500 56.500 55.291 1.209 RESID 50 (K): CB 32.900 32.900 31.521 1.379 RESID 50 (K): H 8.130 8.130 7.776 0.354 RESID 51 (R): N 121.300 121.300 121.166 0.134 RESID 51 (R): HA 4.460 4.460 3.984 0.476 RESID 51 (R): C 176.100 176.100 173.954 2.146 RESID 51 (R): CA 56.000 56.000 56.933 -0.933 RESID 51 (R): CB 31.200 31.200 29.915 1.285 RESID 51 (R): H 8.260 8.260 8.033 0.227 RESID 52 (S): N 116.900 116.900 118.078 -1.178 RESID 52 (S): HA 4.550 4.550 4.610 -0.060 RESID 52 (S): C 173.900 173.900 172.456 1.444 RESID 52 (S): CA 57.800 57.800 58.291 -0.491 RESID 52 (S): CB 64.300 64.300 63.900 0.400 RESID 52 (S): H 8.150 8.150 8.469 -0.319 RESID 53 (V): N 124.300 124.300 124.227 0.073 RESID 53 (V): HA 4.290 4.290 4.352 -0.062 RESID 53 (V): CA 60.400 60.400 58.783 1.617 RESID 53 (V): CB 32.500 32.500 33.353 -0.853 RESID 53 (V): H 8.420 8.420 8.078 0.342 RESID 54 (P): HA 4.490 4.490 4.598 -0.108 RESID 54 (P): C 176.600 176.600 176.017 0.583 RESID 54 (P): CA 62.500 62.500 62.199 0.301 RESID 54 (P): CB 32.600 32.600 30.801 1.799 RESID 55 (S): N 119.500 119.500 118.885 0.615 RESID 55 (S): HA 4.370 4.370 4.546 -0.176 RESID 55 (S): C 175.500 175.500 175.615 -0.115 RESID 55 (S): CA 58.200 58.200 56.904 1.296 RESID 55 (S): CB 64.200 64.200 64.748 -0.548 RESID 55 (S): H 8.970 8.970 8.028 0.942 RESID 56 (E): N 123.000 123.000 124.262 -1.262 RESID 56 (E): HA 4.140 4.140 3.978 0.162 RESID 56 (E): C 179.300 179.300 178.674 0.626 RESID 56 (E): CA 59.700 59.700 60.402 -0.702 RESID 56 (E): CB 29.200 29.200 29.724 -0.524 RESID 56 (E): H 9.030 9.030 9.088 -0.058 RESID 57 (K): N 118.900 118.900 117.298 1.602 RESID 57 (K): HA 4.000 4.000 4.014 -0.014 RESID 57 (K): C 179.400 179.400 177.997 1.403 RESID 57 (K): CA 59.600 59.600 59.228 0.372 RESID 57 (K): CB 32.700 32.700 32.147 0.553 RESID 57 (K): H 8.150 8.150 8.305 -0.154 RESID 58 (L): N 122.800 122.800 120.384 2.416 RESID 58 (L): HA 4.100 4.100 4.096 0.004 RESID 58 (L): C 178.200 178.200 178.615 -0.415 RESID 58 (L): CA 58.300 58.300 58.059 0.240 RESID 58 (L): CB 40.500 40.500 41.321 -0.821 RESID 58 (L): H 8.420 8.420 7.903 0.517 RESID 59 (T): N 117.800 117.800 113.469 4.331 RESID 59 (T): HA 3.730 3.730 4.065 -0.335 RESID 59 (T): C 176.800 176.800 176.618 0.182 RESID 59 (T): CA 67.500 67.500 66.670 0.830 RESID 59 (T): CB 68.400 68.400 68.425 -0.025 RESID 59 (T): H 8.600 8.600 8.408 0.192 RESID 60 (T): N 118.300 118.300 117.485 0.815 RESID 60 (T): HA 3.980 3.980 4.002 -0.022 RESID 60 (T): C 176.400 176.400 175.962 0.438 RESID 60 (T): CA 66.900 66.900 66.680 0.220 RESID 60 (T): CB 68.400 68.400 68.552 -0.152 RESID 60 (T): H 8.390 8.390 7.539 0.851 RESID 61 (A): N 124.900 124.900 124.513 0.387 RESID 61 (A): HA 4.120 4.120 4.059 0.061 RESID 61 (A): C 180.000 180.000 179.481 0.519 RESID 61 (A): CA 55.800 55.800 55.420 0.379 RESID 61 (A): CB 18.800 18.800 18.307 0.493 RESID 61 (A): H 8.090 8.090 7.942 0.147 RESID 62 (M): N 118.300 118.300 117.697 0.603 RESID 62 (M): HA 4.110 4.110 4.238 -0.128 RESID 62 (M): C 178.300 178.300 178.722 -0.422 RESID 62 (M): CA 59.600 59.600 59.772 -0.172 RESID 62 (M): CB 32.500 32.500 32.240 0.260 RESID 62 (M): H 8.820 8.820 8.670 0.150 RESID 63 (N): N 119.500 119.500 118.454 1.046 RESID 63 (N): HA 4.580 4.580 4.523 0.057 RESID 63 (N): C 179.000 179.000 177.881 1.119 RESID 63 (N): CA 56.300 56.300 56.723 -0.423 RESID 63 (N): CB 37.700 37.700 38.328 -0.628 RESID 63 (N): H 8.320 8.320 8.791 -0.471 RESID 64 (R): N 122.500 122.500 120.427 2.073 RESID 64 (R): HA 4.190 4.190 4.176 0.014 RESID 64 (R): C 179.300 179.300 178.982 0.318 RESID 64 (R): CA 59.700 59.700 59.259 0.441 RESID 64 (R): CB 30.700 30.700 30.023 0.676 RESID 64 (R): H 8.560 8.560 8.057 0.503 RESID 65 (F): N 123.100 123.100 122.510 0.590 RESID 65 (F): HA 4.470 4.470 4.293 0.177 RESID 65 (F): C 176.400 176.400 176.979 -0.579 RESID 65 (F): CA 60.600 60.600 59.516 1.084 RESID 65 (F): CB 39.400 39.400 38.943 0.457 RESID 65 (F): H 8.560 8.560 8.835 -0.275 RESID 66 (K): N 119.800 119.800 119.576 0.224 RESID 66 (K): HA 3.620 3.620 3.752 -0.132 RESID 66 (K): C 177.600 177.600 178.819 -1.219 RESID 66 (K): CA 60.700 60.700 59.642 1.058 RESID 66 (K): CB 32.500 32.500 32.291 0.209 RESID 66 (K): H 8.610 8.610 8.894 -0.284 RESID 67 (A): N 119.000 119.000 121.685 -2.685 RESID 67 (A): HA 4.230 4.230 4.440 -0.210 RESID 67 (A): C 180.400 180.400 179.491 0.909 RESID 67 (A): CA 55.000 55.000 54.513 0.487 RESID 67 (A): CB 18.000 18.000 18.512 -0.512 RESID 67 (A): H 8.000 8.000 8.135 -0.135 RESID 68 (A): N 122.200 122.200 121.879 0.321 RESID 68 (A): HA 4.190 4.190 4.067 0.123 RESID 68 (A): C 179.800 179.800 179.804 -0.004 RESID 68 (A): CA 55.200 55.200 54.901 0.299 RESID 68 (A): CB 17.800 17.800 18.308 -0.508 RESID 68 (A): H 7.950 7.950 8.479 -0.529 RESID 69 (L): N 118.900 118.900 118.528 0.372 RESID 69 (L): HA 3.850 3.850 3.834 0.016 RESID 69 (L): C 179.200 179.200 178.727 0.473 RESID 69 (L): CA 57.500 57.500 58.431 -0.931 RESID 69 (L): CB 41.400 41.400 41.450 -0.050 RESID 69 (L): H 8.020 8.020 8.448 -0.428 RESID 70 (E): N 120.500 120.500 118.230 2.270 RESID 70 (E): HA 3.940 3.940 3.833 0.107 RESID 70 (E): C 180.500 180.500 178.930 1.570 RESID 70 (E): CA 59.900 59.900 59.778 0.122 RESID 70 (E): CB 29.200 29.200 28.915 0.285 RESID 70 (E): H 8.590 8.590 8.087 0.503 RESID 71 (E): N 122.200 122.200 118.807 3.393 RESID 71 (E): HA 4.070 4.070 4.069 0.001 RESID 71 (E): C 179.600 179.600 178.619 0.981 RESID 71 (E): CA 59.400 59.400 58.923 0.477 RESID 71 (E): CB 29.400 29.400 28.674 0.726 RESID 71 (E): H 8.300 8.300 7.413 0.887 RESID 72 (A): N 122.800 122.800 122.639 0.161 RESID 72 (A): HA 3.890 3.890 3.999 -0.109 RESID 72 (A): C 178.500 178.500 179.997 -1.497 RESID 72 (A): CA 55.700 55.700 55.197 0.503 RESID 72 (A): CB 17.200 17.200 18.178 -0.978 RESID 72 (A): H 8.330 8.330 7.718 0.612 RESID 73 (N): N 115.700 115.700 116.646 -0.946 RESID 73 (N): HA 4.450 4.450 4.383 0.067 RESID 73 (N): C 177.600 177.600 177.923 -0.323 RESID 73 (N): CA 56.300 56.300 55.734 0.566 RESID 73 (N): CB 38.900 38.900 38.323 0.577 RESID 73 (N): H 8.460 8.460 8.730 -0.270 RESID 74 (G): N 105.500 105.500 107.941 -2.441 RESID 74 (G): C 177.100 177.100 175.741 1.359 RESID 74 (G): CA 47.000 47.000 46.769 0.231 RESID 74 (G): H 8.070 8.070 8.253 -0.183 RESID 75 (E): N 123.500 123.500 122.537 0.963 RESID 75 (E): HA 4.110 4.110 3.840 0.270 RESID 75 (E): C 178.500 178.500 179.105 -0.605 RESID 75 (E): CA 58.700 58.700 58.928 -0.228 RESID 75 (E): CB 29.900 29.900 28.950 0.951 RESID 75 (E): H 8.110 8.110 8.626 -0.516 RESID 76 (I): N 120.300 120.300 119.469 0.831 RESID 76 (I): HA 3.820 3.820 3.889 -0.069 RESID 76 (I): C 178.300 178.300 177.868 0.432 RESID 76 (I): CA 65.500 65.500 65.118 0.382 RESID 76 (I): CB 37.900 37.900 37.934 -0.034 RESID 76 (I): H 8.330 8.330 8.391 -0.061 RESID 77 (E): N 119.400 119.400 120.859 -1.459 RESID 77 (E): HA 3.920 3.920 4.028 -0.108 RESID 77 (E): C 180.200 180.200 178.363 1.837 RESID 77 (E): CA 59.700 59.700 59.291 0.409 RESID 77 (E): CB 29.300 29.300 29.478 -0.178 RESID 77 (E): H 7.860 7.860 7.810 0.050 RESID 78 (K): N 121.600 121.600 117.560 4.040 RESID 78 (K): HA 3.900 3.900 4.078 -0.178 RESID 78 (K): C 179.200 179.200 178.454 0.746 RESID 78 (K): CA 59.900 59.900 58.438 1.462 RESID 78 (K): CB 32.300 32.300 32.332 -0.032 RESID 78 (K): H 7.760 7.760 8.217 -0.457 RESID 79 (F): N 115.900 115.900 116.736 -0.836 RESID 79 (F): HA 4.680 4.680 4.570 0.110 RESID 79 (F): C 174.100 174.100 176.693 -2.593 RESID 79 (F): CA 58.200 58.200 57.745 0.455 RESID 79 (F): CB 36.900 36.900 39.377 -2.477 RESID 79 (F): H 8.170 8.170 7.460 0.710 RESID 80 (S): N 113.300 113.300 114.785 -1.485 RESID 80 (S): HA 4.500 4.500 4.208 0.292 RESID 80 (S): C 173.700 173.700 174.501 -0.801 RESID 80 (S): CA 60.500 60.500 60.944 -0.444 RESID 80 (S): CB 63.400 63.400 63.517 -0.117 RESID 80 (S): H 7.700 7.700 7.543 0.157 RESID 81 (N): N 119.500 119.500 118.617 0.883 RESID 81 (N): HA 4.970 4.970 4.743 0.227 RESID 81 (N): CA 52.100 52.100 53.116 -1.016 RESID 81 (N): CB 40.300 40.300 39.111 1.189 RESID 81 (N): H 7.290 7.290 7.955 -0.665 RESID 82 (R): N 127.400 127.400 127.589 -0.189 RESID 82 (R): HA 3.590 3.590 3.165 0.425 RESID 82 (R): C 177.700 177.700 177.881 -0.181 RESID 82 (R): CA 59.800 59.800 59.085 0.715 RESID 82 (R): CB 30.100 30.100 29.321 0.779 RESID 82 (R): H 9.050 9.050 8.734 0.316 RESID 83 (S): N 114.600 114.600 112.585 2.015 RESID 83 (S): HA 3.930 3.930 4.194 -0.264 RESID 83 (S): C 177.100 177.100 176.018 1.082 RESID 83 (S): CA 62.200 62.200 61.554 0.645 RESID 83 (S): CB 62.000 62.000 62.831 -0.831 RESID 83 (S): H 8.390 8.390 8.322 0.068 RESID 84 (N): N 119.700 119.700 119.407 0.293 RESID 84 (N): HA 4.600 4.600 4.621 -0.021 RESID 84 (N): C 179.100 179.100 177.259 1.841 RESID 84 (N): CA 55.400 55.400 55.759 -0.359 RESID 84 (N): CB 37.600 37.600 38.739 -1.139 RESID 84 (N): H 7.980 7.980 8.186 -0.206 RESID 85 (I): N 122.100 122.100 122.446 -0.346 RESID 85 (I): HA 3.820 3.820 3.947 -0.127 RESID 85 (I): C 176.900 176.900 177.736 -0.836 RESID 85 (I): CA 64.700 64.700 65.329 -0.629 RESID 85 (I): CB 37.400 37.400 36.614 0.786 RESID 85 (I): H 7.760 7.760 7.613 0.147 RESID 86 (C): N 119.200 119.200 117.102 2.098 RESID 86 (C): HA 3.940 3.940 4.024 -0.084 RESID 86 (C): C 177.400 177.400 177.324 0.076 RESID 86 (C): CA 63.800 63.800 64.140 -0.340 RESID 86 (C): CB 26.900 26.900 26.972 -0.072 RESID 86 (C): H 8.330 8.330 7.949 0.382 RESID 87 (R): N 119.200 119.200 119.345 -0.145 RESID 87 (R): HA 4.020 4.020 4.231 -0.211 RESID 87 (R): C 178.500 178.500 178.743 -0.243 RESID 87 (R): CA 59.500 59.500 59.307 0.193 RESID 87 (R): CB 30.300 30.300 30.344 -0.044 RESID 87 (R): H 7.900 7.900 7.501 0.399 RESID 88 (F): N 120.300 120.300 121.758 -1.458 RESID 88 (F): HA 4.220 4.220 4.382 -0.162 RESID 88 (F): C 177.200 177.200 177.117 0.083 RESID 88 (F): CA 61.500 61.500 60.574 0.926 RESID 88 (F): CB 39.800 39.800 38.862 0.938 RESID 88 (F): H 7.760 7.760 8.642 -0.882 RESID 89 (L): N 117.900 117.900 119.557 -1.657 RESID 89 (L): HA 3.640 3.640 2.948 0.692 RESID 89 (L): C 178.700 178.700 178.578 0.122 RESID 89 (L): CA 57.400 57.400 57.643 -0.243 RESID 89 (L): CB 41.600 41.600 40.714 0.886 RESID 89 (L): H 8.590 8.590 8.447 0.143 RESID 90 (T): N 112.000 112.000 112.122 -0.122 RESID 90 (T): HA 3.980 3.980 4.034 -0.054 RESID 90 (T): C 174.900 174.900 176.329 -1.429 RESID 90 (T): CA 65.200 65.200 65.264 -0.064 RESID 90 (T): CB 69.300 69.300 69.016 0.284 RESID 90 (T): H 7.690 7.690 7.434 0.256 RESID 91 (A): N 122.400 122.400 122.781 -0.381 RESID 91 (A): HA 4.270 4.270 4.241 0.029 RESID 91 (A): C 177.500 177.500 177.366 0.134 RESID 91 (A): CA 53.000 53.000 53.038 -0.038 RESID 91 (A): CB 20.000 20.000 19.451 0.549 RESID 91 (A): H 7.220 7.220 7.813 -0.593 RESID 92 (S): N 112.900 112.900 112.454 0.446 RESID 92 (S): HA 4.130 4.130 4.208 -0.078 RESID 92 (S): CA 57.600 57.600 59.052 -1.452 RESID 92 (S): CB 64.000 64.000 60.944 3.055 RESID 92 (S): H 7.510 7.510 8.091 -0.581 RESID 93 (Q): N 125.700 125.700 121.359 4.341 RESID 93 (Q): HA 4.200 4.200 4.176 0.024 RESID 93 (Q): C 176.700 176.700 175.841 0.859 RESID 93 (Q): CA 57.700 57.700 58.695 -0.995 RESID 93 (Q): CB 29.000 29.000 29.293 -0.293 RESID 93 (Q): H 8.710 8.710 8.345 0.364 RESID 94 (D): N 116.400 116.400 115.674 0.726 RESID 94 (D): HA 4.560 4.560 4.891 -0.331 RESID 94 (D): CA 54.000 54.000 53.828 0.172 RESID 94 (D): CB 41.700 41.700 41.748 -0.048 RESID 94 (D): H 7.800 7.800 8.762 -0.962 RESID 95 (K): N 114.300 114.300 115.595 -1.295 RESID 95 (K): H 8.290 8.290 8.850 -0.560 RESID 96 (I): HA 4.320 4.320 4.448 -0.128 RESID 96 (I): C 177.000 177.000 176.965 0.035 RESID 96 (I): CA 60.800 60.800 59.821 0.979 RESID 96 (I): CB 38.100 38.100 39.888 -1.788 RESID 97 (L): N 131.100 131.100 128.302 2.798 RESID 97 (L): HA 3.120 3.120 3.435 -0.315 RESID 97 (L): C 177.200 177.200 177.412 -0.212 RESID 97 (L): CA 58.000 58.000 58.734 -0.734 RESID 97 (L): CB 42.900 42.900 41.762 1.138 RESID 97 (L): H 8.620 8.620 8.940 -0.320 RESID 98 (F): N 113.600 113.600 111.334 2.266 RESID 98 (F): HA 5.100 5.100 4.775 0.325 RESID 98 (F): C 175.400 175.400 175.387 0.013 RESID 98 (F): CA 55.700 55.700 54.637 1.063 RESID 98 (F): CB 37.600 37.600 36.886 0.714 RESID 98 (F): H 8.450 8.450 8.080 0.370 RESID 99 (K): N 119.500 119.500 124.058 -4.558 RESID 99 (K): HA 3.880 3.880 3.755 0.125 RESID 99 (K): C 178.900 178.900 177.897 1.003 RESID 99 (K): CA 61.100 61.100 60.303 0.797 RESID 99 (K): CB 33.500 33.500 32.342 1.158 RESID 99 (K): H 6.790 6.790 7.265 -0.475 RESID 100 (D): N 117.800 117.800 118.956 -1.156 RESID 100 (D): HA 4.610 4.610 4.391 0.219 RESID 100 (D): C 179.000 179.000 178.266 0.734 RESID 100 (D): CA 57.800 57.800 56.947 0.853 RESID 100 (D): CB 40.400 40.400 40.100 0.300 RESID 100 (D): H 8.520 8.520 8.637 -0.117 RESID 101 (V): N 122.600 122.600 118.092 4.508 RESID 101 (V): HA 3.860 3.860 3.859 0.001 RESID 101 (V): C 177.100 177.100 177.971 -0.871 RESID 101 (V): CA 65.700 65.700 66.245 -0.545 RESID 101 (V): CB 32.300 32.300 32.008 0.292 RESID 101 (V): H 8.210 8.210 7.756 0.454 RESID 102 (N): N 121.000 121.000 118.806 2.194 RESID 102 (N): HA 4.560 4.560 4.826 -0.266 RESID 102 (N): C 178.500 178.500 178.341 0.159 RESID 102 (N): CA 56.200 56.200 56.645 -0.445 RESID 102 (N): CB 37.900 37.900 37.795 0.105 RESID 102 (N): H 9.060 9.060 8.703 0.357 RESID 103 (R): N 120.700 120.700 119.728 0.972 RESID 103 (R): HA 4.160 4.160 4.272 -0.112 RESID 103 (R): C 177.900 177.900 178.265 -0.365 RESID 103 (R): CA 59.100 59.100 59.550 -0.450 RESID 103 (R): CB 29.900 29.900 30.583 -0.683 RESID 103 (R): H 7.640 7.640 8.414 -0.774 RESID 104 (K): N 119.700 119.700 120.738 -1.038 RESID 104 (K): HA 4.190 4.190 4.254 -0.064 RESID 104 (K): C 179.300 179.300 178.705 0.595 RESID 104 (K): CA 60.100 60.100 59.478 0.622 RESID 104 (K): CB 32.500 32.500 32.684 -0.184 RESID 104 (K): H 7.960 7.960 7.756 0.204 RESID 105 (L): N 118.200 118.200 121.473 -3.273 RESID 105 (L): HA 4.040 4.040 4.204 -0.164 RESID 105 (L): C 178.400 178.400 178.548 -0.148 RESID 105 (L): CA 58.500 58.500 58.236 0.264 RESID 105 (L): CB 42.500 42.500 42.113 0.387 RESID 105 (L): H 8.990 8.990 9.081 -0.091 RESID 106 (S): N 111.700 111.700 114.093 -2.393 RESID 106 (S): HA 3.870 3.870 4.470 -0.600 RESID 106 (S): C 177.500 177.500 176.921 0.579 RESID 106 (S): CA 61.400 61.400 61.919 -0.519 RESID 106 (S): CB 62.600 62.600 62.519 0.081 RESID 106 (S): H 7.980 7.980 7.881 0.099 RESID 107 (D): N 122.000 122.000 123.249 -1.249 RESID 107 (D): HA 4.440 4.440 4.388 0.052 RESID 107 (D): C 179.700 179.700 178.813 0.887 RESID 107 (D): CA 57.900 57.900 57.398 0.503 RESID 107 (D): CB 40.600 40.600 40.328 0.272 RESID 107 (D): H 8.500 8.500 7.730 0.770 RESID 108 (V): N 119.200 119.200 119.128 0.072 RESID 108 (V): HA 4.010 4.010 3.749 0.261 RESID 108 (V): C 178.400 178.400 177.662 0.738 RESID 108 (V): CA 65.600 65.600 66.606 -1.006 RESID 108 (V): CB 31.500 31.500 31.095 0.405 RESID 108 (V): H 8.830 8.830 7.774 1.056 RESID 109 (W): N 121.900 121.900 121.589 0.311 RESID 109 (W): HA 4.270 4.270 3.966 0.304 RESID 109 (W): C 178.000 178.000 177.796 0.204 RESID 109 (W): CA 60.100 60.100 59.558 0.542 RESID 109 (W): CB 29.700 29.700 29.506 0.194 RESID 109 (W): H 8.710 8.710 7.920 0.790 RESID 110 (K): N 119.500 119.500 118.340 1.160 RESID 110 (K): HA 3.630 3.630 3.775 -0.145 RESID 110 (K): C 178.000 178.000 179.251 -1.251 RESID 110 (K): CA 60.500 60.500 59.358 1.142 RESID 110 (K): CB 32.200 32.200 31.625 0.575 RESID 110 (K): H 8.010 8.010 7.908 0.102 RESID 111 (E): N 116.700 116.700 117.942 -1.242 RESID 111 (E): HA 4.010 4.010 4.130 -0.120 RESID 111 (E): C 178.400 178.400 178.731 -0.331 RESID 111 (E): CA 58.800 58.800 58.206 0.593 RESID 111 (E): CB 30.400 30.400 29.999 0.401 RESID 111 (E): H 7.000 7.000 7.696 -0.696 RESID 112 (L): N 119.000 119.000 121.356 -2.356 RESID 112 (L): HA 3.740 3.740 4.176 -0.436 RESID 112 (L): C 177.600 177.600 177.563 0.037 RESID 112 (L): CA 57.800 57.800 57.148 0.652 RESID 112 (L): CB 42.200 42.200 42.049 0.151 RESID 112 (L): H 8.380 8.380 8.223 0.157 RESID 113 (S): N 113.100 113.100 114.850 -1.750 RESID 113 (S): HA 3.190 3.190 3.436 -0.246 RESID 113 (S): C 176.300 176.300 175.966 0.334 RESID 113 (S): CA 61.600 61.600 61.101 0.499 RESID 113 (S): CB 61.800 61.800 61.953 -0.152 RESID 113 (S): H 8.490 8.490 8.039 0.451 RESID 114 (L): N 121.500 121.500 120.893 0.607 RESID 114 (L): HA 4.020 4.020 4.073 -0.053 RESID 114 (L): C 179.100 179.100 177.234 1.866 RESID 114 (L): CA 58.000 58.000 56.999 1.001 RESID 114 (L): CB 41.800 41.800 40.660 1.140 RESID 114 (L): H 6.810 6.810 7.099 -0.289 RESID 115 (L): N 118.200 118.200 118.351 -0.151 RESID 115 (L): HA 4.060 4.060 4.017 0.043 RESID 115 (L): C 179.600 179.600 179.211 0.389 RESID 115 (L): CA 57.700 57.700 56.836 0.864 RESID 115 (L): CB 43.100 43.100 42.072 1.028 RESID 115 (L): H 7.270 7.270 7.041 0.229 RESID 116 (L): N 118.700 118.700 119.913 -1.213 RESID 116 (L): HA 3.850 3.850 3.788 0.062 RESID 116 (L): C 179.300 179.300 178.920 0.380 RESID 116 (L): CA 57.600 57.600 58.233 -0.633 RESID 116 (L): CB 41.400 41.400 41.685 -0.285 RESID 116 (L): H 8.440 8.440 8.296 0.144 RESID 117 (Q): N 119.500 119.500 116.010 3.490 RESID 117 (Q): HA 4.340 4.340 4.279 0.061 RESID 117 (Q): C 178.200 178.200 178.245 -0.045 RESID 117 (Q): CA 58.800 58.800 58.327 0.473 RESID 117 (Q): CB 28.800 28.800 28.236 0.564 RESID 117 (Q): H 8.030 8.030 7.980 0.050 RESID 118 (V): N 117.600 117.600 120.603 -3.003 RESID 118 (V): HA 3.840 3.840 3.798 0.042 RESID 118 (V): C 177.900 177.900 177.215 0.685 RESID 118 (V): CA 65.400 65.400 65.150 0.250 RESID 118 (V): CB 32.900 32.900 31.741 1.159 RESID 118 (V): H 8.110 8.110 7.912 0.198 RESID 119 (E): N 116.900 116.900 117.211 -0.311 RESID 119 (E): HA 4.310 4.310 4.167 0.143 RESID 119 (E): C 177.700 177.700 178.790 -1.090 RESID 119 (E): CA 58.400 58.400 58.388 0.012 RESID 119 (E): CB 30.700 30.700 29.610 1.090 RESID 119 (E): H 8.620 8.620 8.236 0.384 RESID 120 (Q): N 113.300 113.300 116.635 -3.335 RESID 120 (Q): HA 4.450 4.450 4.360 0.090 RESID 120 (Q): C 174.700 174.700 176.464 -1.764 RESID 120 (Q): CA 54.500 54.500 56.115 -1.615 RESID 120 (Q): CB 28.600 28.600 30.043 -1.443 RESID 120 (Q): H 7.350 7.350 8.140 -0.790 RESID 121 (R): N 114.800 114.800 114.204 0.596 RESID 121 (R): HA 4.120 4.120 4.147 -0.027 RESID 121 (R): C 175.600 175.600 175.601 -0.001 RESID 121 (R): CA 56.600 56.600 57.007 -0.407 RESID 121 (R): CB 27.700 27.700 27.182 0.518 RESID 121 (R): H 7.410 7.410 7.884 -0.474 RESID 122 (M): N 120.300 120.300 117.789 2.511 RESID 122 (M): HA 4.600 4.600 4.829 -0.229 RESID 122 (M): CA 53.700 53.700 53.152 0.548 RESID 122 (M): CB 34.700 34.700 32.433 2.267 RESID 122 (M): H 7.760 7.760 7.456 0.304 RESID 123 (P): HA 4.480 4.480 4.329 0.151 RESID 123 (P): C 176.300 176.300 176.018 0.282 RESID 123 (P): CA 62.800 62.800 63.353 -0.553 RESID 123 (P): CB 31.300 31.300 31.575 -0.275 RESID 124 (V): N 120.000 120.000 121.153 -1.153 RESID 124 (V): HA 4.080 4.080 4.371 -0.291 RESID 124 (V): C 175.800 175.800 175.367 0.433 RESID 124 (V): CA 61.700 61.700 61.741 -0.041 RESID 124 (V): CB 33.100 33.100 34.055 -0.955 RESID 124 (V): H 8.080 8.080 8.063 0.017 RESID 125 (S): N 121.200 121.200 118.908 2.292 RESID 125 (S): HA 4.800 4.800 4.831 -0.031 RESID 125 (S): CA 56.200 56.200 56.133 0.067 RESID 125 (S): CB 63.700 63.700 63.895 -0.195 RESID 125 (S): H 8.380 8.380 8.075 0.305 RESID 126 (P): HA 4.480 4.480 4.379 0.101 RESID 126 (P): C 177.100 177.100 175.980 1.120 RESID 126 (P): CA 63.400 63.400 63.333 0.067 RESID 126 (P): CB 31.900 31.900 30.164 1.736 RESID 127 (I): N 119.900 119.900 120.641 -0.741 RESID 127 (I): HA 4.140 4.140 4.113 0.027 RESID 127 (I): C 176.300 176.300 177.399 -1.099 RESID 127 (I): CA 61.300 61.300 62.064 -0.764 RESID 127 (I): CB 38.800 38.800 35.476 3.324 RESID 127 (I): H 8.050 8.050 8.814 -0.764 RESID 128 (S): N 119.000 119.000 116.610 2.390 RESID 128 (S): HA 4.400 4.400 4.067 0.333 RESID 128 (S): C 174.600 174.600 175.962 -1.362 RESID 128 (S): CA 58.300 58.300 61.138 -2.838 RESID 128 (S): CB 63.600 63.600 63.376 0.224 RESID 128 (S): H 8.230 8.230 8.789 -0.559 RESID 129 (Q): N 122.600 122.600 117.658 4.942 RESID 129 (Q): HA 4.230 4.230 4.220 0.010 RESID 129 (Q): C 176.200 176.200 176.823 -0.623 RESID 129 (Q): CA 56.300 56.300 56.940 -0.640 RESID 129 (Q): CB 29.100 29.100 28.986 0.114 RESID 129 (Q): H 8.340 8.340 8.210 0.130 RESID 130 (G): N 109.200 109.200 106.274 2.926 RESID 130 (G): C 175.100 175.100 173.876 1.224 RESID 130 (G): CA 45.200 45.200 44.953 0.248 RESID 130 (G): H 8.150 8.150 8.306 -0.156 RESID 131 (A): N 124.700 124.700 123.478 1.222 RESID 131 (A): HA 4.230 4.230 2.902 1.328 RESID 131 (A): C 178.700 178.700 177.305 1.395 RESID 131 (A): CA 53.800 53.800 51.979 1.821 RESID 131 (A): CB 18.900 18.900 18.690 0.210 RESID 131 (A): H 8.070 8.070 7.953 0.117 RESID 132 (S): N 113.200 113.200 114.149 -0.949 RESID 132 (S): HA 4.580 4.580 4.379 0.201 RESID 132 (S): C 175.700 175.700 175.789 -0.089 RESID 132 (S): CA 58.500 58.500 58.818 -0.318 RESID 132 (S): CB 63.800 63.800 62.229 1.571 RESID 132 (S): H 8.340 8.340 7.989 0.351 RESID 133 (W): N 122.800 122.800 122.832 -0.032 RESID 133 (W): HA 4.530 4.530 4.356 0.174 RESID 133 (W): C 178.200 178.200 177.717 0.483 RESID 133 (W): CA 58.900 58.900 59.328 -0.428 RESID 133 (W): CB 29.200 29.200 27.086 2.114 RESID 133 (W): H 8.380 8.380 7.185 1.195 RESID 134 (A): N 120.600 120.600 120.061 0.539 RESID 134 (A): HA 4.250 4.250 3.921 0.329 RESID 134 (A): C 180.700 180.700 179.773 0.927 RESID 134 (A): CA 55.700 55.700 55.156 0.544 RESID 134 (A): CB 18.000 18.000 17.955 0.045 RESID 134 (A): H 8.420 8.420 8.559 -0.139 RESID 135 (Q): N 118.900 118.900 117.820 1.080 RESID 135 (Q): HA 4.100 4.100 4.060 0.040 RESID 135 (Q): C 179.200 179.200 178.245 0.955 RESID 135 (Q): CA 59.000 59.000 58.403 0.597 RESID 135 (Q): CB 28.500 28.500 28.484 0.016 RESID 135 (Q): H 7.860 7.860 7.802 0.058 RESID 136 (E): N 120.900 120.900 119.575 1.325 RESID 136 (E): HA 3.820 3.820 4.251 -0.431 RESID 136 (E): C 177.800 177.800 178.959 -1.159 RESID 136 (E): CA 59.000 59.000 58.716 0.284 RESID 136 (E): CB 30.000 30.000 29.540 0.460 RESID 136 (E): H 7.720 7.720 7.867 -0.147 RESID 137 (D): N 118.200 118.200 120.408 -2.208 RESID 137 (D): HA 4.460 4.460 4.447 0.013 RESID 137 (D): C 178.100 178.100 178.454 -0.354 RESID 137 (D): CA 57.200 57.200 57.555 -0.355 RESID 137 (D): CB 40.100 40.100 40.540 -0.440 RESID 137 (D): H 8.800 8.800 8.839 -0.039 RESID 138 (Q): N 116.900 116.900 118.746 -1.846 RESID 138 (Q): HA 3.880 3.880 4.066 -0.186 RESID 138 (Q): C 178.400 178.400 178.189 0.211 RESID 138 (Q): CA 58.900 58.900 58.812 0.088 RESID 138 (Q): CB 28.700 28.700 28.132 0.568 RESID 138 (Q): H 7.510 7.510 7.718 -0.208 RESID 139 (Q): N 119.500 119.500 119.602 -0.102 RESID 139 (Q): HA 4.110 4.110 4.035 0.075 RESID 139 (Q): C 178.900 178.900 178.714 0.186 RESID 139 (Q): CA 58.900 58.900 58.864 0.036 RESID 139 (Q): CB 28.600 28.600 28.657 -0.057 RESID 139 (Q): H 7.520 7.520 7.627 -0.107 RESID 140 (D): N 121.700 121.700 118.353 3.347 RESID 140 (D): HA 4.020 4.020 4.623 -0.603 RESID 140 (D): C 177.700 177.700 177.794 -0.094 RESID 140 (D): CA 57.300 57.300 56.278 1.022 RESID 140 (D): CB 40.700 40.700 40.806 -0.106 RESID 140 (D): H 9.130 9.130 8.099 1.031 RESID 141 (A): N 121.000 121.000 124.091 -3.091 RESID 141 (A): HA 4.250 4.250 4.153 0.097 RESID 141 (A): C 180.800 180.800 179.134 1.666 RESID 141 (A): CA 55.400 55.400 55.371 0.029 RESID 141 (A): CB 19.500 19.500 18.615 0.885 RESID 141 (A): H 8.720 8.720 7.823 0.897 RESID 142 (D): N 119.100 119.100 117.999 1.101 RESID 142 (D): HA 4.430 4.430 4.301 0.129 RESID 142 (D): C 178.600 178.600 179.053 -0.453 RESID 142 (D): CA 57.600 57.600 57.962 -0.362 RESID 142 (D): CB 41.300 41.300 40.212 1.088 RESID 142 (D): H 7.850 7.850 8.612 -0.762 RESID 143 (E): N 119.500 119.500 118.576 0.924 RESID 143 (E): HA 4.030 4.030 4.144 -0.114 RESID 143 (E): C 180.100 180.100 178.629 1.471 RESID 143 (E): CA 59.700 59.700 58.618 1.081 RESID 143 (E): CB 29.600 29.600 29.773 -0.173 RESID 143 (E): H 7.860 7.860 7.656 0.204 RESID 144 (D): N 121.000 121.000 121.323 -0.323 RESID 144 (D): HA 4.650 4.650 4.354 0.296 RESID 144 (D): C 179.500 179.500 178.329 1.171 RESID 144 (D): CA 57.500 57.500 57.703 -0.203 RESID 144 (D): CB 41.100 41.100 40.538 0.561 RESID 144 (D): H 8.840 8.840 8.233 0.607 RESID 145 (R): N 121.400 121.400 118.087 3.313 RESID 145 (R): HA 4.130 4.130 4.018 0.112 RESID 145 (R): C 178.700 178.700 179.065 -0.365 RESID 145 (R): CA 59.500 59.500 59.353 0.147 RESID 145 (R): CB 29.600 29.600 29.709 -0.109 RESID 145 (R): H 8.510 8.510 8.182 0.328 RESID 146 (R): N 119.400 119.400 119.335 0.065 RESID 146 (R): HA 4.110 4.110 4.258 -0.148 RESID 146 (R): C 178.400 178.400 177.556 0.844 RESID 146 (R): CA 59.400 59.400 58.243 1.157 RESID 146 (R): CB 30.200 30.200 30.193 0.007 RESID 146 (R): H 7.680 7.680 7.861 -0.181 RESID 147 (A): N 120.300 120.300 123.219 -2.919 RESID 147 (A): HA 4.310 4.310 4.254 0.056 RESID 147 (A): C 179.500 179.500 179.939 -0.439 RESID 147 (A): CA 54.100 54.100 54.686 -0.586 RESID 147 (A): CB 19.100 19.100 18.556 0.544 RESID 147 (A): H 7.840 7.840 7.838 0.002 RESID 148 (F): N 119.900 119.900 118.888 1.012 RESID 148 (F): HA 4.390 4.390 4.564 -0.174 RESID 148 (F): C 176.900 176.900 176.729 0.171 RESID 148 (F): CA 60.500 60.500 58.247 2.253 RESID 148 (F): CB 39.700 39.700 37.895 1.806 RESID 148 (F): H 8.210 8.210 8.728 -0.518 RESID 149 (Q): N 118.500 118.500 119.078 -0.578 RESID 149 (Q): HA 4.130 4.130 3.578 0.552 RESID 149 (Q): C 176.400 176.400 176.874 -0.474 RESID 149 (Q): CA 56.900 56.900 57.736 -0.836 RESID 149 (Q): CB 28.900 28.900 28.691 0.209 RESID 149 (Q): H 7.960 7.960 7.710 0.250 RESID 150 (M): N 118.000 118.000 116.435 1.565 RESID 150 (M): HA 4.360 4.360 4.488 -0.128 RESID 150 (M): C 176.300 176.300 175.122 1.178 RESID 150 (M): CA 56.000 56.000 55.626 0.374 RESID 150 (M): CB 32.800 32.800 34.652 -1.852 RESID 150 (M): H 7.760 7.760 7.725 0.035 RESID 151 (L): N 121.200 121.200 120.367 0.833 RESID 151 (L): HA 4.270 4.270 4.737 -0.467 RESID 151 (L): C 177.100 177.100 176.113 0.987 RESID 151 (L): CA 55.400 55.400 55.612 -0.212 RESID 151 (L): CB 42.300 42.300 45.086 -2.786 RESID 151 (L): H 7.690 7.690 8.509 -0.819 RESID 152 (R): N 121.800 121.800 116.594 5.206 RESID 152 (R): HA 4.240 4.240 4.548 -0.308 RESID 152 (R): C 176.000 176.000 174.885 1.115 RESID 152 (R): CA 56.200 56.200 54.897 1.303 RESID 152 (R): CB 30.900 30.900 33.761 -2.861 RESID 152 (R): H 8.120 8.120 8.225 -0.105 RESID 153 (R): N 123.100 123.100 121.491 1.609 RESID 153 (R): HA 4.360 4.360 4.306 0.054 RESID 153 (R): C 174.900 174.900 174.720 0.180 RESID 153 (R): CA 56.000 56.000 56.536 -0.536 RESID 153 (R): CB 31.000 31.000 28.772 2.228 RESID 153 (R): H 8.380 8.380 8.781 -0.401 N HA C CA CB H RESID 3 (N): 1.891 -0.032 1.407 1.082 0.765 -0.702 RESID 4 (L): -2.377 0.068 -0.443 -0.486 0.185 0.321 RESID 5 (K): 2.382 -0.107 0.333 0.662 -0.231 0.082 RESID 6 (H): -0.997 -0.061 0.825 0.471 0.770 -0.071 RESID 7 (I): -0.986 -0.054 -0.850 0.559 0.678 -0.393 RESID 8 (I): 0.550 0.157 0.179 -0.352 1.040 -0.390 RESID 9 (T): 0.746 -0.223 -0.218 1.123 0.038 0.562 RESID 10 (L): 0.424 -0.031 0.550 1.042 1.098 0.500 RESID 11 (G): -0.291 ----- -1.611 0.458 ----- 0.191 RESID 12 (Q): -0.073 -0.361 0.987 1.100 -1.103 0.491 RESID 13 (V): 0.641 0.005 0.959 -0.163 0.447 0.433 RESID 14 (I): 1.558 -0.323 -0.771 0.659 0.671 -0.178 RESID 15 (H): 0.719 -0.414 -0.624 2.040 -0.191 0.621 RESID 16 (K): -2.000 0.026 0.263 0.341 0.433 -0.422 RESID 17 (R): -0.116 -0.096 3.298 0.271 0.525 -0.324 RESID 18 (C): 1.999 -0.390 -0.196 5.574 0.132 1.000 RESID 19 (E): -1.972 -0.275 -0.300 -0.555 0.407 -0.622 RESID 20 (E): 1.023 -0.147 0.378 0.400 1.140 -0.367 RESID 21 (M): 1.382 -0.084 1.234 1.124 0.608 -0.419 RESID 22 (K): -3.324 -0.383 -0.045 0.812 0.832 -0.042 RESID 23 (Y): -0.455 0.309 -1.101 -2.678 -0.422 -0.228 RESID 24 (C): -5.073 -0.504 -1.331 0.639 0.450 -0.363 RESID 25 (K): -3.428 -0.327 1.110 1.012 1.129 -0.043 RESID 26 (K): 2.442 0.059 2.056 -0.700 -1.627 2.191 RESID 27 (Q): 2.297 -0.378 1.491 -0.027 3.148 1.670 RESID 28 (C): -0.219 0.235 -0.918 0.176 -0.300 -0.319 RESID 29 (R): 1.450 -0.063 -0.070 -0.145 -0.417 0.182 RESID 30 (R): 0.298 -0.209 -0.305 -0.669 -0.856 0.382 RESID 31 (L): -0.252 0.537 0.350 0.755 -0.023 -0.722 RESID 32 (G): -0.338 ----- -0.179 1.079 ----- 0.224 RESID 33 (H): -1.811 0.087 1.424 -0.102 0.460 0.166 RESID 34 (R): 2.966 -0.131 1.109 0.240 0.116 0.209 RESID 35 (V): -2.447 0.048 -0.141 1.265 -0.180 0.330 RESID 36 (L): -0.774 0.150 0.355 0.298 0.359 -0.647 RESID 37 (G): -0.177 ----- 0.386 -0.055 ----- 0.263 RESID 38 (L): 0.361 -0.165 -1.045 0.427 -0.753 0.228 RESID 39 (I): -7.056 0.138 0.970 -0.726 0.448 0.032 RESID 40 (K): 0.336 0.272 ----- 0.824 0.035 -0.838 RESID 41 (P): ----- 0.094 -0.090 -0.023 0.205 ----- RESID 42 (L): -4.307 0.018 -0.357 -0.586 -0.827 -0.416 RESID 43 (E): -0.124 -0.038 0.364 -0.157 0.656 -0.159 RESID 44 (M): 0.441 0.016 -0.036 -0.331 -0.269 0.069 RESID 45 (L): 0.094 -0.114 -0.874 -1.583 -0.625 -0.302 RESID 46 (Q): 0.089 -0.204 -1.922 -0.108 1.393 -0.669 RESID 47 (D): -1.221 0.167 -1.600 -1.157 0.340 0.256 RESID 48 (Q): 2.056 0.139 0.065 -0.827 -0.014 0.017 RESID 49 (G): 3.460 ----- -0.073 1.305 ----- 0.359 RESID 50 (K): -1.974 -0.012 0.536 1.209 1.379 0.354 RESID 51 (R): 0.134 0.476 2.146 -0.933 1.285 0.227 RESID 52 (S): -1.178 -0.060 1.444 -0.491 0.400 -0.319 RESID 53 (V): 0.073 -0.062 ----- 1.617 -0.853 0.342 RESID 54 (P): ----- -0.108 0.583 0.301 1.799 ----- RESID 55 (S): 0.615 -0.176 -0.115 1.296 -0.548 0.942 RESID 56 (E): -1.262 0.162 0.626 -0.702 -0.524 -0.058 RESID 57 (K): 1.602 -0.014 1.403 0.372 0.553 -0.154 RESID 58 (L): 2.416 0.004 -0.415 0.240 -0.821 0.517 RESID 59 (T): 4.331 -0.335 0.182 0.830 -0.025 0.192 RESID 60 (T): 0.815 -0.022 0.438 0.220 -0.152 0.851 RESID 61 (A): 0.387 0.061 0.519 0.379 0.493 0.147 RESID 62 (M): 0.603 -0.128 -0.422 -0.172 0.260 0.150 RESID 63 (N): 1.046 0.057 1.119 -0.423 -0.628 -0.471 RESID 64 (R): 2.073 0.014 0.318 0.441 0.676 0.503 RESID 65 (F): 0.590 0.177 -0.579 1.084 0.457 -0.275 RESID 66 (K): 0.224 -0.132 -1.219 1.058 0.209 -0.284 RESID 67 (A): -2.685 -0.210 0.909 0.487 -0.512 -0.135 RESID 68 (A): 0.321 0.123 -0.004 0.299 -0.508 -0.529 RESID 69 (L): 0.372 0.016 0.473 -0.931 -0.050 -0.428 RESID 70 (E): 2.270 0.107 1.570 0.122 0.285 0.503 RESID 71 (E): 3.393 0.001 0.981 0.477 0.726 0.887 RESID 72 (A): 0.161 -0.109 -1.497 0.503 -0.978 0.612 RESID 73 (N): -0.946 0.067 -0.323 0.566 0.577 -0.270 RESID 74 (G): -2.441 ----- 1.359 0.231 ----- -0.183 RESID 75 (E): 0.963 0.270 -0.605 -0.228 0.951 -0.516 RESID 76 (I): 0.831 -0.069 0.432 0.382 -0.034 -0.061 RESID 77 (E): -1.459 -0.108 1.837 0.409 -0.178 0.050 RESID 78 (K): 4.040 -0.178 0.746 1.462 -0.032 -0.457 RESID 79 (F): -0.836 0.110 -2.593 0.455 -2.477 0.710 RESID 80 (S): -1.485 0.292 -0.801 -0.444 -0.117 0.157 RESID 81 (N): 0.883 0.227 ----- -1.016 1.189 -0.665 RESID 82 (R): -0.189 0.425 -0.181 0.715 0.779 0.316 RESID 83 (S): 2.015 -0.264 1.082 0.645 -0.831 0.068 RESID 84 (N): 0.293 -0.021 1.841 -0.359 -1.139 -0.206 RESID 85 (I): -0.346 -0.127 -0.836 -0.629 0.786 0.147 RESID 86 (C): 2.098 -0.084 0.076 -0.340 -0.072 0.382 RESID 87 (R): -0.145 -0.211 -0.243 0.193 -0.044 0.399 RESID 88 (F): -1.458 -0.162 0.083 0.926 0.938 -0.882 RESID 89 (L): -1.657 0.692 0.122 -0.243 0.886 0.143 RESID 90 (T): -0.122 -0.054 -1.429 -0.064 0.284 0.256 RESID 91 (A): -0.381 0.029 0.134 -0.038 0.549 -0.593 RESID 92 (S): 0.446 -0.078 ----- -1.452 3.055 -0.581 RESID 93 (Q): 4.341 0.024 0.859 -0.995 -0.293 0.364 RESID 94 (D): 0.726 -0.331 ----- 0.172 -0.048 -0.962 RESID 95 (K): -1.295 ----- ----- ----- ----- -0.560 RESID 96 (I): ----- -0.128 0.035 0.979 -1.788 ----- RESID 97 (L): 2.798 -0.315 -0.212 -0.734 1.138 -0.320 RESID 98 (F): 2.266 0.325 0.013 1.063 0.714 0.370 RESID 99 (K): -4.558 0.125 1.003 0.797 1.158 -0.475 RESID 100 (D): -1.156 0.219 0.734 0.853 0.300 -0.117 RESID 101 (V): 4.508 0.001 -0.871 -0.545 0.292 0.454 RESID 102 (N): 2.194 -0.266 0.159 -0.445 0.105 0.357 RESID 103 (R): 0.972 -0.112 -0.365 -0.450 -0.683 -0.774 RESID 104 (K): -1.038 -0.064 0.595 0.622 -0.184 0.204 RESID 105 (L): -3.273 -0.164 -0.148 0.264 0.387 -0.091 RESID 106 (S): -2.393 -0.600 0.579 -0.519 0.081 0.099 RESID 107 (D): -1.249 0.052 0.887 0.503 0.272 0.770 RESID 108 (V): 0.072 0.261 0.738 -1.006 0.405 1.056 RESID 109 (W): 0.311 0.304 0.204 0.542 0.194 0.790 RESID 110 (K): 1.160 -0.145 -1.251 1.142 0.575 0.102 RESID 111 (E): -1.242 -0.120 -0.331 0.593 0.401 -0.696 RESID 112 (L): -2.356 -0.436 0.037 0.652 0.151 0.157 RESID 113 (S): -1.750 -0.246 0.334 0.499 -0.152 0.451 RESID 114 (L): 0.607 -0.053 1.866 1.001 1.140 -0.289 RESID 115 (L): -0.151 0.043 0.389 0.864 1.028 0.229 RESID 116 (L): -1.213 0.062 0.380 -0.633 -0.285 0.144 RESID 117 (Q): 3.490 0.061 -0.045 0.473 0.564 0.050 RESID 118 (V): -3.003 0.042 0.685 0.250 1.159 0.198 RESID 119 (E): -0.311 0.143 -1.090 0.012 1.090 0.384 RESID 120 (Q): -3.335 0.090 -1.764 -1.615 -1.443 -0.790 RESID 121 (R): 0.596 -0.027 -0.001 -0.407 0.518 -0.474 RESID 122 (M): 2.511 -0.229 ----- 0.548 2.267 0.304 RESID 123 (P): ----- 0.151 0.282 -0.553 -0.275 ----- RESID 124 (V): -1.153 -0.291 0.433 -0.041 -0.955 0.017 RESID 125 (S): 2.292 -0.031 ----- 0.067 -0.195 0.305 RESID 126 (P): ----- 0.101 1.120 0.067 1.736 ----- RESID 127 (I): -0.741 0.027 -1.099 -0.764 3.324 -0.764 RESID 128 (S): 2.390 0.333 -1.362 -2.838 0.224 -0.559 RESID 129 (Q): 4.942 0.010 -0.623 -0.640 0.114 0.130 RESID 130 (G): 2.926 ----- 1.224 0.248 ----- -0.156 RESID 131 (A): 1.222 1.328 1.395 1.821 0.210 0.117 RESID 132 (S): -0.949 0.201 -0.089 -0.318 1.571 0.351 RESID 133 (W): -0.032 0.174 0.483 -0.428 2.114 1.195 RESID 134 (A): 0.539 0.329 0.927 0.544 0.045 -0.139 RESID 135 (Q): 1.080 0.040 0.955 0.597 0.016 0.058 RESID 136 (E): 1.325 -0.431 -1.159 0.284 0.460 -0.147 RESID 137 (D): -2.208 0.013 -0.354 -0.355 -0.440 -0.039 RESID 138 (Q): -1.846 -0.186 0.211 0.088 0.568 -0.208 RESID 139 (Q): -0.102 0.075 0.186 0.036 -0.057 -0.107 RESID 140 (D): 3.347 -0.603 -0.094 1.022 -0.106 1.031 RESID 141 (A): -3.091 0.097 1.666 0.029 0.885 0.897 RESID 142 (D): 1.101 0.129 -0.453 -0.362 1.088 -0.762 RESID 143 (E): 0.924 -0.114 1.471 1.081 -0.173 0.204 RESID 144 (D): -0.323 0.296 1.171 -0.203 0.561 0.607 RESID 145 (R): 3.313 0.112 -0.365 0.147 -0.109 0.328 RESID 146 (R): 0.065 -0.148 0.844 1.157 0.007 -0.181 RESID 147 (A): -2.919 0.056 -0.439 -0.586 0.544 0.002 RESID 148 (F): 1.012 -0.174 0.171 2.253 1.806 -0.518 RESID 149 (Q): -0.578 0.552 -0.474 -0.836 0.209 0.250 RESID 150 (M): 1.565 -0.128 1.178 0.374 -1.852 0.035 RESID 151 (L): 0.833 -0.467 0.987 -0.212 -2.786 -0.819 RESID 152 (R): 5.206 -0.308 1.115 1.303 -2.861 -0.105 RESID 153 (R): 1.609 0.054 0.180 -0.536 2.228 -0.401 DATA CS_STAT_INFO N RMS: 2.027 ppm Count: 147 Average Difference: -0.163 +/- 2.028 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 157 Average Difference: 0.008 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 144 Average Difference: -0.196 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 151 Average Difference: -0.197 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 145 Average Difference: -0.246 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 147 Average Difference: -0.032 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.230 -0.230 RESID 2 (E): HA 3.980 3.980 4.044 -0.064 RESID 2 (E): C 178.400 178.400 177.712 0.688 RESID 2 (E): CA 59.400 59.400 59.155 0.245 RESID 2 (E): CB 29.200 29.200 29.015 0.185 RESID 2 (E): H 8.140 8.140 8.855 -0.715 RESID 3 (N): N 117.300 117.300 115.203 2.097 RESID 3 (N): HA 4.640 4.640 4.722 -0.082 RESID 3 (N): C 177.900 177.900 176.601 1.299 RESID 3 (N): CA 55.800 55.800 54.414 1.386 RESID 3 (N): CB 39.000 39.000 38.175 0.825 RESID 3 (N): H 7.960 7.960 8.663 -0.703 RESID 4 (L): N 119.700 119.700 122.454 -2.754 RESID 4 (L): HA 4.030 4.030 4.004 0.026 RESID 4 (L): C 177.900 177.900 178.347 -0.447 RESID 4 (L): CA 58.400 58.400 58.590 -0.190 RESID 4 (L): CB 42.000 42.000 41.789 0.211 RESID 4 (L): H 8.450 8.450 8.149 0.301 RESID 5 (K): N 118.200 118.200 115.576 2.624 RESID 5 (K): HA 3.940 3.940 4.100 -0.160 RESID 5 (K): C 179.200 179.200 179.040 0.160 RESID 5 (K): CA 60.000 60.000 58.088 1.912 RESID 5 (K): CB 31.900 31.900 31.623 0.277 RESID 5 (K): H 7.940 7.940 7.790 0.150 RESID 6 (H): N 118.400 118.400 119.772 -1.372 RESID 6 (H): HA 4.420 4.420 4.507 -0.087 RESID 6 (H): C 178.200 178.200 177.678 0.522 RESID 6 (H): CA 59.100 59.100 58.721 0.379 RESID 6 (H): CB 30.900 30.900 30.290 0.610 RESID 6 (H): H 7.710 7.710 7.856 -0.146 RESID 7 (I): N 120.300 120.300 121.395 -1.095 RESID 7 (I): HA 3.440 3.440 3.503 -0.063 RESID 7 (I): C 176.500 176.500 177.495 -0.995 RESID 7 (I): CA 66.000 66.000 65.537 0.463 RESID 7 (I): CB 38.700 38.700 37.995 0.705 RESID 7 (I): H 7.950 7.950 8.391 -0.441 RESID 8 (I): N 120.200 120.200 119.568 0.632 RESID 8 (I): HA 3.580 3.580 3.482 0.098 RESID 8 (I): C 178.000 178.000 177.994 0.006 RESID 8 (I): CA 65.800 65.800 65.859 -0.058 RESID 8 (I): CB 38.600 38.600 37.582 1.018 RESID 8 (I): H 8.450 8.450 8.917 -0.467 RESID 9 (T): N 115.400 115.400 114.322 1.078 RESID 9 (T): HA 3.880 3.880 3.985 -0.105 RESID 9 (T): C 176.300 176.300 176.367 -0.067 RESID 9 (T): CA 66.900 66.900 66.175 0.725 RESID 9 (T): CB 68.800 68.800 68.833 -0.033 RESID 9 (T): H 8.120 8.120 7.502 0.618 RESID 10 (L): N 122.100 122.100 121.421 0.679 RESID 10 (L): HA 4.050 4.050 4.127 -0.077 RESID 10 (L): C 178.800 178.800 178.302 0.498 RESID 10 (L): CA 57.900 57.900 56.764 1.136 RESID 10 (L): CB 42.300 42.300 41.163 1.137 RESID 10 (L): H 7.950 7.950 7.487 0.463 RESID 11 (G): N 105.800 105.800 105.310 0.490 RESID 11 (G): C 174.700 174.700 176.243 -1.543 RESID 11 (G): CA 47.500 47.500 47.136 0.363 RESID 11 (G): H 8.660 8.660 8.580 0.080 RESID 12 (Q): N 119.600 119.600 119.701 -0.101 RESID 12 (Q): HA 3.990 3.990 4.357 -0.367 RESID 12 (Q): C 179.600 179.600 178.644 0.956 RESID 12 (Q): CA 59.300 59.300 57.648 1.652 RESID 12 (Q): CB 27.900 27.900 28.342 -0.442 RESID 12 (Q): H 8.050 8.050 7.394 0.656 RESID 13 (V): N 122.600 122.600 121.856 0.744 RESID 13 (V): HA 3.670 3.670 3.680 -0.010 RESID 13 (V): C 178.500 178.500 177.938 0.562 RESID 13 (V): CA 66.700 66.700 66.243 0.457 RESID 13 (V): CB 31.900 31.900 31.165 0.736 RESID 13 (V): H 8.300 8.300 7.877 0.423 RESID 14 (I): N 121.000 121.000 118.946 2.054 RESID 14 (I): HA 3.470 3.470 3.496 -0.026 RESID 14 (I): C 177.700 177.700 177.407 0.293 RESID 14 (I): CA 65.800 65.800 65.379 0.421 RESID 14 (I): CB 38.400 38.400 37.642 0.758 RESID 14 (I): H 8.480 8.480 8.642 -0.162 RESID 15 (H): N 118.900 118.900 118.483 0.417 RESID 15 (H): HA 3.900 3.900 4.482 -0.582 RESID 15 (H): C 176.200 176.200 177.091 -0.891 RESID 15 (H): CA 61.300 61.300 59.042 2.258 RESID 15 (H): CB 30.000 30.000 30.282 -0.282 RESID 15 (H): H 8.250 8.250 7.601 0.649 RESID 16 (K): N 118.500 118.500 120.005 -1.505 RESID 16 (K): HA 3.670 3.670 3.678 -0.008 RESID 16 (K): C 179.200 179.200 178.845 0.355 RESID 16 (K): CA 59.500 59.500 59.150 0.350 RESID 16 (K): CB 32.500 32.500 32.177 0.323 RESID 16 (K): H 7.820 7.820 8.160 -0.340 RESID 17 (R): N 117.600 117.600 119.306 -1.706 RESID 17 (R): HA 3.960 3.960 4.244 -0.284 RESID 17 (R): C 180.600 180.600 178.523 2.077 RESID 17 (R): CA 59.200 59.200 59.107 0.093 RESID 17 (R): CB 30.500 30.500 30.201 0.299 RESID 17 (R): H 8.330 8.330 8.869 -0.539 RESID 18 (C): N 118.100 118.100 115.195 2.905 RESID 18 (C): HA 3.890 3.890 4.226 -0.336 RESID 18 (C): C 177.300 177.300 176.389 0.911 RESID 18 (C): CA 65.900 65.900 60.722 5.178 RESID 18 (C): CB 27.600 27.600 26.646 0.954 RESID 18 (C): H 8.550 8.550 7.639 0.911 RESID 19 (E): N 117.900 117.900 120.213 -2.313 RESID 19 (E): HA 3.810 3.810 4.068 -0.258 RESID 19 (E): C 177.100 177.100 177.885 -0.785 RESID 19 (E): CA 58.300 58.300 58.949 -0.649 RESID 19 (E): CB 30.000 30.000 29.504 0.496 RESID 19 (E): H 7.540 7.540 7.755 -0.215 RESID 20 (E): N 115.400 115.400 113.839 1.561 RESID 20 (E): HA 4.220 4.220 4.327 -0.107 RESID 20 (E): C 177.100 177.100 176.822 0.278 RESID 20 (E): CA 55.900 55.900 55.858 0.042 RESID 20 (E): CB 30.600 30.600 29.885 0.715 RESID 20 (E): H 7.190 7.190 7.525 -0.335 RESID 21 (M): N 120.500 120.500 120.263 0.237 RESID 21 (M): HA 4.260 4.260 4.236 0.024 RESID 21 (M): C 177.800 177.800 176.588 1.212 RESID 21 (M): CA 56.400 56.400 56.273 0.127 RESID 21 (M): CB 33.300 33.300 32.752 0.548 RESID 21 (M): H 6.940 6.940 7.131 -0.191 RESID 22 (K): N 120.500 120.500 123.580 -3.080 RESID 22 (K): HA 3.950 3.950 4.320 -0.370 RESID 22 (K): C 175.400 175.400 175.752 -0.352 RESID 22 (K): CA 57.000 57.000 55.874 1.126 RESID 22 (K): CB 33.600 33.600 33.389 0.211 RESID 22 (K): H 8.760 8.760 8.798 -0.038 RESID 23 (Y): N 115.500 115.500 117.066 -1.566 RESID 23 (Y): HA 4.910 4.910 4.631 0.279 RESID 23 (Y): C 173.700 173.700 174.791 -1.091 RESID 23 (Y): CA 55.000 55.000 58.112 -3.112 RESID 23 (Y): CB 41.900 41.900 41.999 -0.099 RESID 23 (Y): H 7.260 7.260 7.560 -0.300 RESID 24 (C): N 113.600 113.600 117.558 -3.958 RESID 24 (C): HA 3.700 3.700 4.087 -0.387 RESID 24 (C): C 174.700 174.700 175.796 -1.096 RESID 24 (C): CA 60.400 60.400 59.206 1.194 RESID 24 (C): CB 26.100 26.100 25.513 0.587 RESID 24 (C): H 8.720 8.720 9.517 -0.797 RESID 25 (K): N 115.800 115.800 119.713 -3.913 RESID 25 (K): HA 3.580 3.580 3.871 -0.291 RESID 25 (K): C 179.800 179.800 178.683 1.117 RESID 25 (K): CA 60.700 60.700 59.788 0.911 RESID 25 (K): CB 33.300 33.300 32.390 0.910 RESID 25 (K): H 8.050 8.050 8.413 -0.363 RESID 26 (K): N 121.000 121.000 118.506 2.494 RESID 26 (K): HA 3.990 3.990 3.881 0.109 RESID 26 (K): C 181.300 181.300 179.335 1.965 RESID 26 (K): CA 59.000 59.000 59.993 -0.994 RESID 26 (K): CB 30.400 30.400 31.413 -1.012 RESID 26 (K): H 10.600 10.600 8.629 1.971 RESID 27 (Q): N 120.500 120.500 118.062 2.438 RESID 27 (Q): HA 3.970 3.970 4.311 -0.341 RESID 27 (Q): C 180.200 180.200 178.540 1.660 RESID 27 (Q): CA 59.300 59.300 59.563 -0.263 RESID 27 (Q): CB 32.100 32.100 28.461 3.639 RESID 27 (Q): H 9.890 9.890 8.057 1.833 RESID 28 (C): N 118.800 118.800 119.859 -1.059 RESID 28 (C): HA 4.210 4.210 3.672 0.538 RESID 28 (C): C 176.200 176.200 176.581 -0.381 RESID 28 (C): CA 64.300 64.300 64.660 -0.360 RESID 28 (C): CB 26.800 26.800 27.591 -0.791 RESID 28 (C): H 8.550 8.550 8.939 -0.389 RESID 29 (R): N 119.300 119.300 118.756 0.544 RESID 29 (R): HA 3.870 3.870 3.915 -0.045 RESID 29 (R): C 178.900 178.900 178.797 0.103 RESID 29 (R): CA 59.300 59.300 59.702 -0.402 RESID 29 (R): CB 29.200 29.200 29.845 -0.645 RESID 29 (R): H 8.700 8.700 8.528 0.172 RESID 30 (R): N 119.700 119.700 119.181 0.519 RESID 30 (R): HA 3.890 3.890 3.996 -0.106 RESID 30 (R): C 178.000 178.000 178.621 -0.621 RESID 30 (R): CA 58.200 58.200 59.728 -1.528 RESID 30 (R): CB 29.100 29.100 29.910 -0.810 RESID 30 (R): H 7.810 7.810 7.473 0.337 RESID 31 (L): N 120.600 120.600 120.784 -0.184 RESID 31 (L): HA 4.040 4.040 3.655 0.385 RESID 31 (L): C 178.400 178.400 178.126 0.274 RESID 31 (L): CA 58.300 58.300 57.749 0.551 RESID 31 (L): CB 40.200 40.200 40.430 -0.230 RESID 31 (L): H 7.310 7.310 8.099 -0.789 RESID 32 (G): N 105.200 105.200 105.392 -0.192 RESID 32 (G): C 175.600 175.600 175.992 -0.392 RESID 32 (G): CA 48.400 48.400 47.053 1.347 RESID 32 (G): H 7.960 7.960 7.779 0.181 RESID 33 (H): N 120.500 120.500 122.277 -1.777 RESID 33 (H): HA 4.230 4.230 4.190 0.040 RESID 33 (H): C 179.400 179.400 178.074 1.326 RESID 33 (H): CA 59.600 59.600 59.689 -0.089 RESID 33 (H): CB 30.600 30.600 30.182 0.418 RESID 33 (H): H 8.340 8.340 8.669 -0.329 RESID 34 (R): N 121.900 121.900 118.712 3.188 RESID 34 (R): HA 3.870 3.870 4.036 -0.166 RESID 34 (R): C 179.600 179.600 178.444 1.156 RESID 34 (R): CA 59.500 59.500 59.189 0.311 RESID 34 (R): CB 30.100 30.100 29.880 0.220 RESID 34 (R): H 8.680 8.680 8.566 0.114 RESID 35 (V): N 118.500 118.500 120.863 -2.363 RESID 35 (V): HA 3.410 3.410 3.454 -0.044 RESID 35 (V): C 177.600 177.600 177.629 -0.029 RESID 35 (V): CA 67.800 67.800 66.503 1.297 RESID 35 (V): CB 31.300 31.300 31.365 -0.065 RESID 35 (V): H 8.500 8.500 7.679 0.821 RESID 36 (L): N 118.300 118.300 119.287 -0.987 RESID 36 (L): HA 3.900 3.900 3.727 0.173 RESID 36 (L): C 179.600 179.600 179.076 0.524 RESID 36 (L): CA 58.000 58.000 57.914 0.086 RESID 36 (L): CB 41.400 41.400 40.990 0.410 RESID 36 (L): H 7.890 7.890 8.671 -0.781 RESID 37 (G): N 104.900 104.900 105.006 -0.106 RESID 37 (G): C 175.700 175.700 175.357 0.343 RESID 37 (G): CA 46.700 46.700 46.551 0.149 RESID 37 (G): H 7.760 7.760 7.528 0.232 RESID 38 (L): N 120.500 120.500 120.598 -0.098 RESID 38 (L): HA 3.590 3.590 3.695 -0.105 RESID 38 (L): C 176.900 176.900 178.134 -1.234 RESID 38 (L): CA 56.500 56.500 56.249 0.251 RESID 38 (L): CB 41.600 41.600 42.381 -0.781 RESID 38 (L): H 7.720 7.720 7.443 0.277 RESID 39 (I): N 108.700 108.700 116.759 -8.059 RESID 39 (I): HA 4.190 4.190 3.995 0.195 RESID 39 (I): C 178.100 178.100 177.170 0.930 RESID 39 (I): CA 62.700 62.700 63.892 -1.192 RESID 39 (I): CB 38.500 38.500 38.157 0.343 RESID 39 (I): H 7.540 7.540 7.601 -0.061 RESID 40 (K): N 122.800 122.800 122.821 -0.021 RESID 40 (K): HA 4.430 4.430 4.391 0.039 RESID 40 (K): CA 60.700 60.700 59.684 1.016 RESID 40 (K): CB 29.400 29.400 29.374 0.026 RESID 40 (K): H 7.600 7.600 8.469 -0.869 RESID 41 (P): HA 4.430 4.430 4.259 0.171 RESID 41 (P): C 178.700 178.700 178.975 -0.275 RESID 41 (P): CA 65.500 65.500 65.921 -0.421 RESID 41 (P): CB 31.600 31.600 31.349 0.252 RESID 42 (L): N 114.400 114.400 116.866 -2.466 RESID 42 (L): HA 4.060 4.060 4.026 0.034 RESID 42 (L): C 178.800 178.800 178.715 0.085 RESID 42 (L): CA 57.100 57.100 57.691 -0.591 RESID 42 (L): CB 40.300 40.300 41.074 -0.774 RESID 42 (L): H 7.200 7.200 7.995 -0.795 RESID 43 (E): N 119.200 119.200 118.762 0.438 RESID 43 (E): HA 3.920 3.920 3.950 -0.030 RESID 43 (E): C 179.100 179.100 178.879 0.221 RESID 43 (E): CA 59.500 59.500 59.282 0.218 RESID 43 (E): CB 30.100 30.100 29.213 0.887 RESID 43 (E): H 8.120 8.120 8.094 0.026 RESID 44 (M): N 116.500 116.500 115.975 0.525 RESID 44 (M): HA 4.310 4.310 4.262 0.048 RESID 44 (M): C 177.900 177.900 177.618 0.282 RESID 44 (M): CA 57.600 57.600 57.908 -0.308 RESID 44 (M): CB 32.500 32.500 32.902 -0.402 RESID 44 (M): H 7.600 7.600 7.621 -0.021 RESID 45 (L): N 119.900 119.900 118.341 1.559 RESID 45 (L): HA 4.150 4.150 4.236 -0.086 RESID 45 (L): C 178.000 178.000 178.524 -0.524 RESID 45 (L): CA 56.600 56.600 57.895 -1.295 RESID 45 (L): CB 42.000 42.000 42.499 -0.499 RESID 45 (L): H 7.620 7.620 7.818 -0.198 RESID 46 (Q): N 118.300 118.300 117.942 0.358 RESID 46 (Q): HA 4.020 4.020 4.076 -0.056 RESID 46 (Q): C 176.500 176.500 178.129 -1.629 RESID 46 (Q): CA 57.700 57.700 58.310 -0.610 RESID 46 (Q): CB 29.500 29.500 28.030 1.470 RESID 46 (Q): H 7.950 7.950 8.696 -0.746 RESID 47 (D): N 119.000 119.000 119.885 -0.885 RESID 47 (D): HA 4.570 4.570 4.369 0.201 RESID 47 (D): C 176.900 176.900 178.805 -1.905 RESID 47 (D): CA 55.300 55.300 56.674 -1.374 RESID 47 (D): CB 41.300 41.300 40.858 0.442 RESID 47 (D): H 7.890 7.890 7.717 0.173 RESID 48 (Q): N 119.500 119.500 116.614 2.886 RESID 48 (Q): HA 4.230 4.230 4.082 0.148 RESID 48 (Q): C 177.200 177.200 177.400 -0.200 RESID 48 (Q): CA 56.700 56.700 57.274 -0.574 RESID 48 (Q): CB 29.300 29.300 29.219 0.081 RESID 48 (Q): H 8.080 8.080 7.657 0.423 RESID 49 (G): N 108.100 108.100 106.390 1.710 RESID 49 (G): C 174.300 174.300 174.892 -0.592 RESID 49 (G): CA 46.000 46.000 45.748 0.252 RESID 49 (G): H 8.270 8.270 7.848 0.422 RESID 50 (K): N 120.200 120.200 118.478 1.722 RESID 50 (K): HA 4.320 4.320 4.085 0.235 RESID 50 (K): C 176.400 176.400 176.983 -0.583 RESID 50 (K): CA 56.500 56.500 57.716 -1.216 RESID 50 (K): CB 32.900 32.900 33.262 -0.362 RESID 50 (K): H 8.130 8.130 7.915 0.215 RESID 51 (R): N 121.300 121.300 118.488 2.812 RESID 51 (R): HA 4.460 4.460 4.418 0.042 RESID 51 (R): C 176.100 176.100 173.571 2.529 RESID 51 (R): CA 56.000 56.000 56.782 -0.782 RESID 51 (R): CB 31.200 31.200 31.684 -0.484 RESID 51 (R): H 8.260 8.260 7.568 0.692 RESID 52 (S): N 116.900 116.900 118.398 -1.498 RESID 52 (S): HA 4.550 4.550 4.915 -0.365 RESID 52 (S): C 173.900 173.900 173.565 0.335 RESID 52 (S): CA 57.800 57.800 58.226 -0.426 RESID 52 (S): CB 64.300 64.300 64.597 -0.297 RESID 52 (S): H 8.150 8.150 8.460 -0.310 RESID 53 (V): N 124.300 124.300 126.193 -1.893 RESID 53 (V): HA 4.290 4.290 4.391 -0.101 RESID 53 (V): CA 60.400 60.400 58.552 1.848 RESID 53 (V): CB 32.500 32.500 33.936 -1.436 RESID 53 (V): H 8.420 8.420 8.064 0.356 RESID 54 (P): HA 4.490 4.490 4.539 -0.049 RESID 54 (P): C 176.600 176.600 176.177 0.423 RESID 54 (P): CA 62.500 62.500 62.721 -0.221 RESID 54 (P): CB 32.600 32.600 30.645 1.955 RESID 55 (S): N 119.500 119.500 119.060 0.440 RESID 55 (S): HA 4.370 4.370 4.582 -0.212 RESID 55 (S): C 175.500 175.500 175.611 -0.111 RESID 55 (S): CA 58.200 58.200 56.512 1.688 RESID 55 (S): CB 64.200 64.200 65.094 -0.894 RESID 55 (S): H 8.970 8.970 8.155 0.816 RESID 56 (E): N 123.000 123.000 122.688 0.312 RESID 56 (E): HA 4.140 4.140 4.000 0.140 RESID 56 (E): C 179.300 179.300 178.580 0.720 RESID 56 (E): CA 59.700 59.700 60.572 -0.872 RESID 56 (E): CB 29.200 29.200 29.592 -0.392 RESID 56 (E): H 9.030 9.030 9.066 -0.036 RESID 57 (K): N 118.900 118.900 118.245 0.655 RESID 57 (K): HA 4.000 4.000 3.995 0.005 RESID 57 (K): C 179.400 179.400 178.385 1.015 RESID 57 (K): CA 59.600 59.600 59.777 -0.177 RESID 57 (K): CB 32.700 32.700 31.849 0.851 RESID 57 (K): H 8.150 8.150 8.603 -0.453 RESID 58 (L): N 122.800 122.800 118.673 4.127 RESID 58 (L): HA 4.100 4.100 4.134 -0.034 RESID 58 (L): C 178.200 178.200 178.404 -0.204 RESID 58 (L): CA 58.300 58.300 58.265 0.035 RESID 58 (L): CB 40.500 40.500 41.333 -0.833 RESID 58 (L): H 8.420 8.420 7.942 0.478 RESID 59 (T): N 117.800 117.800 113.862 3.938 RESID 59 (T): HA 3.730 3.730 4.088 -0.358 RESID 59 (T): C 176.800 176.800 176.777 0.023 RESID 59 (T): CA 67.500 67.500 66.328 1.172 RESID 59 (T): CB 68.400 68.400 68.366 0.034 RESID 59 (T): H 8.600 8.600 7.962 0.638 RESID 60 (T): N 118.300 118.300 117.588 0.712 RESID 60 (T): HA 3.980 3.980 4.046 -0.066 RESID 60 (T): C 176.400 176.400 175.880 0.520 RESID 60 (T): CA 66.900 66.900 66.957 -0.057 RESID 60 (T): CB 68.400 68.400 68.670 -0.270 RESID 60 (T): H 8.390 8.390 8.225 0.165 RESID 61 (A): N 124.900 124.900 124.551 0.349 RESID 61 (A): HA 4.120 4.120 4.061 0.059 RESID 61 (A): C 180.000 180.000 179.376 0.624 RESID 61 (A): CA 55.800 55.800 55.348 0.452 RESID 61 (A): CB 18.800 18.800 18.230 0.570 RESID 61 (A): H 8.090 8.090 7.815 0.275 RESID 62 (M): N 118.300 118.300 117.525 0.775 RESID 62 (M): HA 4.110 4.110 4.226 -0.116 RESID 62 (M): C 178.300 178.300 178.696 -0.396 RESID 62 (M): CA 59.600 59.600 59.759 -0.159 RESID 62 (M): CB 32.500 32.500 32.216 0.284 RESID 62 (M): H 8.820 8.820 8.621 0.199 RESID 63 (N): N 119.500 119.500 118.446 1.054 RESID 63 (N): HA 4.580 4.580 4.520 0.060 RESID 63 (N): C 179.000 179.000 177.900 1.100 RESID 63 (N): CA 56.300 56.300 56.601 -0.301 RESID 63 (N): CB 37.700 37.700 38.278 -0.578 RESID 63 (N): H 8.320 8.320 8.696 -0.376 RESID 64 (R): N 122.500 122.500 120.567 1.933 RESID 64 (R): HA 4.190 4.190 4.151 0.039 RESID 64 (R): C 179.300 179.300 178.872 0.428 RESID 64 (R): CA 59.700 59.700 59.526 0.174 RESID 64 (R): CB 30.700 30.700 30.104 0.596 RESID 64 (R): H 8.560 8.560 8.043 0.517 RESID 65 (F): N 123.100 123.100 122.178 0.922 RESID 65 (F): HA 4.470 4.470 4.267 0.203 RESID 65 (F): C 176.400 176.400 176.992 -0.592 RESID 65 (F): CA 60.600 60.600 59.636 0.964 RESID 65 (F): CB 39.400 39.400 38.924 0.476 RESID 65 (F): H 8.560 8.560 8.857 -0.297 RESID 66 (K): N 119.800 119.800 119.432 0.368 RESID 66 (K): HA 3.620 3.620 3.773 -0.153 RESID 66 (K): C 177.600 177.600 178.733 -1.133 RESID 66 (K): CA 60.700 60.700 59.598 1.102 RESID 66 (K): CB 32.500 32.500 32.286 0.214 RESID 66 (K): H 8.610 8.610 8.858 -0.248 RESID 67 (A): N 119.000 119.000 121.997 -2.997 RESID 67 (A): HA 4.230 4.230 4.473 -0.243 RESID 67 (A): C 180.400 180.400 179.510 0.890 RESID 67 (A): CA 55.000 55.000 54.451 0.549 RESID 67 (A): CB 18.000 18.000 18.565 -0.565 RESID 67 (A): H 8.000 8.000 7.986 0.014 RESID 68 (A): N 122.200 122.200 121.753 0.447 RESID 68 (A): HA 4.190 4.190 4.069 0.121 RESID 68 (A): C 179.800 179.800 179.764 0.036 RESID 68 (A): CA 55.200 55.200 54.880 0.320 RESID 68 (A): CB 17.800 17.800 18.325 -0.525 RESID 68 (A): H 7.950 7.950 8.657 -0.707 RESID 69 (L): N 118.900 118.900 119.123 -0.223 RESID 69 (L): HA 3.850 3.850 3.762 0.088 RESID 69 (L): C 179.200 179.200 178.917 0.283 RESID 69 (L): CA 57.500 57.500 58.300 -0.799 RESID 69 (L): CB 41.400 41.400 41.616 -0.216 RESID 69 (L): H 8.020 8.020 8.441 -0.421 RESID 70 (E): N 120.500 120.500 118.288 2.212 RESID 70 (E): HA 3.940 3.940 3.818 0.122 RESID 70 (E): C 180.500 180.500 178.983 1.517 RESID 70 (E): CA 59.900 59.900 59.890 0.010 RESID 70 (E): CB 29.200 29.200 29.070 0.130 RESID 70 (E): H 8.590 8.590 7.862 0.728 RESID 71 (E): N 122.200 122.200 118.629 3.571 RESID 71 (E): HA 4.070 4.070 4.069 0.001 RESID 71 (E): C 179.600 179.600 178.661 0.939 RESID 71 (E): CA 59.400 59.400 59.095 0.305 RESID 71 (E): CB 29.400 29.400 28.570 0.830 RESID 71 (E): H 8.300 8.300 7.555 0.745 RESID 72 (A): N 122.800 122.800 123.126 -0.326 RESID 72 (A): HA 3.890 3.890 4.031 -0.141 RESID 72 (A): C 178.500 178.500 179.611 -1.111 RESID 72 (A): CA 55.700 55.700 55.136 0.564 RESID 72 (A): CB 17.200 17.200 17.930 -0.730 RESID 72 (A): H 8.330 8.330 8.033 0.297 RESID 73 (N): N 115.700 115.700 117.237 -1.537 RESID 73 (N): HA 4.450 4.450 4.317 0.133 RESID 73 (N): C 177.600 177.600 177.734 -0.134 RESID 73 (N): CA 56.300 56.300 56.443 -0.143 RESID 73 (N): CB 38.900 38.900 38.436 0.464 RESID 73 (N): H 8.460 8.460 8.703 -0.243 RESID 74 (G): N 105.500 105.500 108.369 -2.869 RESID 74 (G): C 177.100 177.100 176.339 0.761 RESID 74 (G): CA 47.000 47.000 46.822 0.178 RESID 74 (G): H 8.070 8.070 8.646 -0.576 RESID 75 (E): N 123.500 123.500 122.671 0.829 RESID 75 (E): HA 4.110 4.110 3.888 0.222 RESID 75 (E): C 178.500 178.500 179.311 -0.811 RESID 75 (E): CA 58.700 58.700 59.275 -0.575 RESID 75 (E): CB 29.900 29.900 29.676 0.224 RESID 75 (E): H 8.110 8.110 8.373 -0.263 RESID 76 (I): N 120.300 120.300 118.385 1.915 RESID 76 (I): HA 3.820 3.820 3.947 -0.127 RESID 76 (I): C 178.300 178.300 177.932 0.368 RESID 76 (I): CA 65.500 65.500 64.907 0.593 RESID 76 (I): CB 37.900 37.900 38.130 -0.230 RESID 76 (I): H 8.330 8.330 8.655 -0.325 RESID 77 (E): N 119.400 119.400 120.654 -1.254 RESID 77 (E): HA 3.920 3.920 4.073 -0.153 RESID 77 (E): C 180.200 180.200 179.131 1.069 RESID 77 (E): CA 59.700 59.700 59.228 0.472 RESID 77 (E): CB 29.300 29.300 29.436 -0.136 RESID 77 (E): H 7.860 7.860 8.026 -0.166 RESID 78 (K): N 121.600 121.600 119.538 2.062 RESID 78 (K): HA 3.900 3.900 4.057 -0.157 RESID 78 (K): C 179.200 179.200 178.067 1.133 RESID 78 (K): CA 59.900 59.900 58.325 1.575 RESID 78 (K): CB 32.300 32.300 32.306 -0.006 RESID 78 (K): H 7.760 7.760 8.459 -0.699 RESID 79 (F): N 115.900 115.900 115.549 0.351 RESID 79 (F): HA 4.680 4.680 4.607 0.073 RESID 79 (F): C 174.100 174.100 176.098 -1.998 RESID 79 (F): CA 58.200 58.200 56.842 1.358 RESID 79 (F): CB 36.900 36.900 38.816 -1.916 RESID 79 (F): H 8.170 8.170 7.432 0.738 RESID 80 (S): N 113.300 113.300 114.254 -0.954 RESID 80 (S): HA 4.500 4.500 4.318 0.182 RESID 80 (S): C 173.700 173.700 174.187 -0.487 RESID 80 (S): CA 60.500 60.500 60.848 -0.348 RESID 80 (S): CB 63.400 63.400 63.887 -0.487 RESID 80 (S): H 7.700 7.700 7.396 0.304 RESID 81 (N): N 119.500 119.500 119.070 0.430 RESID 81 (N): HA 4.970 4.970 4.753 0.217 RESID 81 (N): CA 52.100 52.100 53.018 -0.918 RESID 81 (N): CB 40.300 40.300 38.943 1.357 RESID 81 (N): H 7.290 7.290 7.970 -0.680 RESID 82 (R): N 127.400 127.400 126.464 0.936 RESID 82 (R): HA 3.590 3.590 3.016 0.574 RESID 82 (R): C 177.700 177.700 177.391 0.309 RESID 82 (R): CA 59.800 59.800 59.325 0.475 RESID 82 (R): CB 30.100 30.100 29.282 0.819 RESID 82 (R): H 9.050 9.050 8.743 0.307 RESID 83 (S): N 114.600 114.600 113.914 0.686 RESID 83 (S): HA 3.930 3.930 4.185 -0.255 RESID 83 (S): C 177.100 177.100 175.845 1.255 RESID 83 (S): CA 62.200 62.200 61.334 0.866 RESID 83 (S): CB 62.000 62.000 62.838 -0.838 RESID 83 (S): H 8.390 8.390 8.389 0.001 RESID 84 (N): N 119.700 119.700 119.719 -0.019 RESID 84 (N): HA 4.600 4.600 4.688 -0.088 RESID 84 (N): C 179.100 179.100 177.182 1.918 RESID 84 (N): CA 55.400 55.400 55.612 -0.212 RESID 84 (N): CB 37.600 37.600 38.484 -0.885 RESID 84 (N): H 7.980 7.980 7.812 0.168 RESID 85 (I): N 122.100 122.100 122.662 -0.562 RESID 85 (I): HA 3.820 3.820 3.997 -0.177 RESID 85 (I): C 176.900 176.900 177.532 -0.632 RESID 85 (I): CA 64.700 64.700 65.234 -0.534 RESID 85 (I): CB 37.400 37.400 36.779 0.621 RESID 85 (I): H 7.760 7.760 7.819 -0.059 RESID 86 (C): N 119.200 119.200 116.580 2.620 RESID 86 (C): HA 3.940 3.940 3.682 0.258 RESID 86 (C): C 177.400 177.400 177.290 0.110 RESID 86 (C): CA 63.800 63.800 62.974 0.826 RESID 86 (C): CB 26.900 26.900 26.068 0.832 RESID 86 (C): H 8.330 8.330 8.038 0.292 RESID 87 (R): N 119.200 119.200 119.280 -0.080 RESID 87 (R): HA 4.020 4.020 4.243 -0.223 RESID 87 (R): C 178.500 178.500 178.704 -0.204 RESID 87 (R): CA 59.500 59.500 59.214 0.286 RESID 87 (R): CB 30.300 30.300 30.394 -0.094 RESID 87 (R): H 7.900 7.900 7.436 0.464 RESID 88 (F): N 120.300 120.300 122.040 -1.740 RESID 88 (F): HA 4.220 4.220 4.358 -0.138 RESID 88 (F): C 177.200 177.200 177.152 0.048 RESID 88 (F): CA 61.500 61.500 60.516 0.984 RESID 88 (F): CB 39.800 39.800 38.836 0.964 RESID 88 (F): H 7.760 7.760 8.672 -0.912 RESID 89 (L): N 117.900 117.900 118.767 -0.867 RESID 89 (L): HA 3.640 3.640 2.902 0.738 RESID 89 (L): C 178.700 178.700 178.849 -0.149 RESID 89 (L): CA 57.400 57.400 57.360 0.040 RESID 89 (L): CB 41.600 41.600 40.572 1.028 RESID 89 (L): H 8.590 8.590 8.229 0.361 RESID 90 (T): N 112.000 112.000 112.098 -0.098 RESID 90 (T): HA 3.980 3.980 4.083 -0.103 RESID 90 (T): C 174.900 174.900 176.154 -1.254 RESID 90 (T): CA 65.200 65.200 64.754 0.446 RESID 90 (T): CB 69.300 69.300 69.128 0.172 RESID 90 (T): H 7.690 7.690 7.483 0.207 RESID 91 (A): N 122.400 122.400 122.733 -0.333 RESID 91 (A): HA 4.270 4.270 4.224 0.046 RESID 91 (A): C 177.500 177.500 177.569 -0.069 RESID 91 (A): CA 53.000 53.000 52.983 0.017 RESID 91 (A): CB 20.000 20.000 19.349 0.651 RESID 91 (A): H 7.220 7.220 7.785 -0.565 RESID 92 (S): N 112.900 112.900 112.254 0.646 RESID 92 (S): HA 4.130 4.130 4.177 -0.047 RESID 92 (S): CA 57.600 57.600 58.793 -1.193 RESID 92 (S): CB 64.000 64.000 61.712 2.288 RESID 92 (S): H 7.510 7.510 8.075 -0.565 RESID 93 (Q): N 125.700 125.700 122.768 2.932 RESID 93 (Q): HA 4.200 4.200 4.227 -0.027 RESID 93 (Q): C 176.700 176.700 176.448 0.252 RESID 93 (Q): CA 57.700 57.700 58.794 -1.094 RESID 93 (Q): CB 29.000 29.000 29.584 -0.584 RESID 93 (Q): H 8.710 8.710 8.363 0.347 RESID 94 (D): N 116.400 116.400 115.312 1.088 RESID 94 (D): HA 4.560 4.560 4.804 -0.244 RESID 94 (D): CA 54.000 54.000 54.010 -0.010 RESID 94 (D): CB 41.700 41.700 41.869 -0.169 RESID 94 (D): H 7.800 7.800 8.721 -0.921 RESID 95 (K): N 114.300 114.300 115.100 -0.800 RESID 95 (K): H 8.290 8.290 8.623 -0.333 RESID 96 (I): HA 4.320 4.320 4.398 -0.078 RESID 96 (I): C 177.000 177.000 176.884 0.116 RESID 96 (I): CA 60.800 60.800 59.776 1.024 RESID 96 (I): CB 38.100 38.100 39.811 -1.711 RESID 97 (L): N 131.100 131.100 126.863 4.237 RESID 97 (L): HA 3.120 3.120 3.460 -0.340 RESID 97 (L): C 177.200 177.200 177.475 -0.275 RESID 97 (L): CA 58.000 58.000 58.436 -0.436 RESID 97 (L): CB 42.900 42.900 41.821 1.079 RESID 97 (L): H 8.620 8.620 8.988 -0.368 RESID 98 (F): N 113.600 113.600 110.054 3.546 RESID 98 (F): HA 5.100 5.100 5.072 0.028 RESID 98 (F): C 175.400 175.400 175.222 0.178 RESID 98 (F): CA 55.700 55.700 54.486 1.214 RESID 98 (F): CB 37.600 37.600 37.472 0.128 RESID 98 (F): H 8.450 8.450 7.597 0.853 RESID 99 (K): N 119.500 119.500 123.874 -4.374 RESID 99 (K): HA 3.880 3.880 4.061 -0.181 RESID 99 (K): C 178.900 178.900 177.963 0.937 RESID 99 (K): CA 61.100 61.100 59.358 1.742 RESID 99 (K): CB 33.500 33.500 32.585 0.915 RESID 99 (K): H 6.790 6.790 7.347 -0.557 RESID 100 (D): N 117.800 117.800 119.125 -1.325 RESID 100 (D): HA 4.610 4.610 4.463 0.147 RESID 100 (D): C 179.000 179.000 178.549 0.451 RESID 100 (D): CA 57.800 57.800 57.604 0.196 RESID 100 (D): CB 40.400 40.400 40.522 -0.121 RESID 100 (D): H 8.520 8.520 8.640 -0.120 RESID 101 (V): N 122.600 122.600 118.708 3.892 RESID 101 (V): HA 3.860 3.860 3.741 0.119 RESID 101 (V): C 177.100 177.100 178.167 -1.067 RESID 101 (V): CA 65.700 65.700 66.949 -1.249 RESID 101 (V): CB 32.300 32.300 31.800 0.500 RESID 101 (V): H 8.210 8.210 8.273 -0.063 RESID 102 (N): N 121.000 121.000 118.079 2.921 RESID 102 (N): HA 4.560 4.560 4.869 -0.309 RESID 102 (N): C 178.500 178.500 178.317 0.183 RESID 102 (N): CA 56.200 56.200 56.621 -0.421 RESID 102 (N): CB 37.900 37.900 38.487 -0.587 RESID 102 (N): H 9.060 9.060 8.234 0.826 RESID 103 (R): N 120.700 120.700 119.651 1.049 RESID 103 (R): HA 4.160 4.160 4.140 0.020 RESID 103 (R): C 177.900 177.900 178.059 -0.159 RESID 103 (R): CA 59.100 59.100 59.721 -0.621 RESID 103 (R): CB 29.900 29.900 30.618 -0.718 RESID 103 (R): H 7.640 7.640 8.106 -0.466 RESID 104 (K): N 119.700 119.700 120.634 -0.934 RESID 104 (K): HA 4.190 4.190 4.192 -0.002 RESID 104 (K): C 179.300 179.300 178.843 0.457 RESID 104 (K): CA 60.100 60.100 59.387 0.713 RESID 104 (K): CB 32.500 32.500 32.473 0.027 RESID 104 (K): H 7.960 7.960 8.272 -0.312 RESID 105 (L): N 118.200 118.200 120.580 -2.380 RESID 105 (L): HA 4.040 4.040 4.141 -0.101 RESID 105 (L): C 178.400 178.400 178.662 -0.262 RESID 105 (L): CA 58.500 58.500 58.244 0.256 RESID 105 (L): CB 42.500 42.500 41.969 0.531 RESID 105 (L): H 8.990 8.990 8.671 0.319 RESID 106 (S): N 111.700 111.700 113.934 -2.234 RESID 106 (S): HA 3.870 3.870 4.555 -0.685 RESID 106 (S): C 177.500 177.500 176.577 0.923 RESID 106 (S): CA 61.400 61.400 61.888 -0.488 RESID 106 (S): CB 62.600 62.600 62.920 -0.320 RESID 106 (S): H 7.980 7.980 7.882 0.098 RESID 107 (D): N 122.000 122.000 122.103 -0.103 RESID 107 (D): HA 4.440 4.440 4.412 0.028 RESID 107 (D): C 179.700 179.700 178.762 0.938 RESID 107 (D): CA 57.900 57.900 57.067 0.833 RESID 107 (D): CB 40.600 40.600 40.573 0.027 RESID 107 (D): H 8.500 8.500 7.737 0.762 RESID 108 (V): N 119.200 119.200 118.842 0.358 RESID 108 (V): HA 4.010 4.010 3.799 0.211 RESID 108 (V): C 178.400 178.400 177.594 0.806 RESID 108 (V): CA 65.600 65.600 66.707 -1.107 RESID 108 (V): CB 31.500 31.500 31.280 0.220 RESID 108 (V): H 8.830 8.830 7.993 0.837 RESID 109 (W): N 121.900 121.900 122.035 -0.135 RESID 109 (W): HA 4.270 4.270 3.947 0.323 RESID 109 (W): C 178.000 178.000 177.792 0.208 RESID 109 (W): CA 60.100 60.100 60.086 0.014 RESID 109 (W): CB 29.700 29.700 29.444 0.256 RESID 109 (W): H 8.710 8.710 7.936 0.774 RESID 110 (K): N 119.500 119.500 118.350 1.150 RESID 110 (K): HA 3.630 3.630 3.726 -0.096 RESID 110 (K): C 178.000 178.000 179.088 -1.088 RESID 110 (K): CA 60.500 60.500 59.822 0.678 RESID 110 (K): CB 32.200 32.200 32.068 0.132 RESID 110 (K): H 8.010 8.010 7.835 0.175 RESID 111 (E): N 116.700 116.700 118.139 -1.439 RESID 111 (E): HA 4.010 4.010 4.123 -0.113 RESID 111 (E): C 178.400 178.400 178.598 -0.198 RESID 111 (E): CA 58.800 58.800 58.134 0.666 RESID 111 (E): CB 30.400 30.400 30.057 0.343 RESID 111 (E): H 7.000 7.000 7.623 -0.623 RESID 112 (L): N 119.000 119.000 121.441 -2.441 RESID 112 (L): HA 3.740 3.740 4.157 -0.417 RESID 112 (L): C 177.600 177.600 177.666 -0.066 RESID 112 (L): CA 57.800 57.800 57.179 0.621 RESID 112 (L): CB 42.200 42.200 41.984 0.216 RESID 112 (L): H 8.380 8.380 8.223 0.157 RESID 113 (S): N 113.100 113.100 114.847 -1.747 RESID 113 (S): HA 3.190 3.190 3.549 -0.359 RESID 113 (S): C 176.300 176.300 175.996 0.304 RESID 113 (S): CA 61.600 61.600 61.245 0.355 RESID 113 (S): CB 61.800 61.800 61.984 -0.184 RESID 113 (S): H 8.490 8.490 8.026 0.464 RESID 114 (L): N 121.500 121.500 121.336 0.164 RESID 114 (L): HA 4.020 4.020 4.028 -0.008 RESID 114 (L): C 179.100 179.100 177.480 1.620 RESID 114 (L): CA 58.000 58.000 57.207 0.793 RESID 114 (L): CB 41.800 41.800 40.622 1.178 RESID 114 (L): H 6.810 6.810 7.113 -0.303 RESID 115 (L): N 118.200 118.200 118.566 -0.366 RESID 115 (L): HA 4.060 4.060 3.969 0.091 RESID 115 (L): C 179.600 179.600 179.159 0.441 RESID 115 (L): CA 57.700 57.700 57.102 0.598 RESID 115 (L): CB 43.100 43.100 41.781 1.319 RESID 115 (L): H 7.270 7.270 7.070 0.200 RESID 116 (L): N 118.700 118.700 120.370 -1.670 RESID 116 (L): HA 3.850 3.850 3.819 0.031 RESID 116 (L): C 179.300 179.300 179.391 -0.091 RESID 116 (L): CA 57.600 57.600 58.159 -0.559 RESID 116 (L): CB 41.400 41.400 41.671 -0.271 RESID 116 (L): H 8.440 8.440 8.060 0.380 RESID 117 (Q): N 119.500 119.500 117.139 2.361 RESID 117 (Q): HA 4.340 4.340 4.211 0.129 RESID 117 (Q): C 178.200 178.200 178.505 -0.305 RESID 117 (Q): CA 58.800 58.800 58.877 -0.077 RESID 117 (Q): CB 28.800 28.800 28.630 0.170 RESID 117 (Q): H 8.030 8.030 8.246 -0.216 RESID 118 (V): N 117.600 117.600 118.566 -0.966 RESID 118 (V): HA 3.840 3.840 3.854 -0.014 RESID 118 (V): C 177.900 177.900 177.668 0.232 RESID 118 (V): CA 65.400 65.400 65.457 -0.057 RESID 118 (V): CB 32.900 32.900 31.489 1.411 RESID 118 (V): H 8.110 8.110 7.591 0.519 RESID 119 (E): N 116.900 116.900 119.595 -2.695 RESID 119 (E): HA 4.310 4.310 4.167 0.143 RESID 119 (E): C 177.700 177.700 178.435 -0.735 RESID 119 (E): CA 58.400 58.400 58.590 -0.190 RESID 119 (E): CB 30.700 30.700 29.415 1.285 RESID 119 (E): H 8.620 8.620 8.288 0.332 RESID 120 (Q): N 113.300 113.300 116.625 -3.325 RESID 120 (Q): HA 4.450 4.450 4.371 0.079 RESID 120 (Q): C 174.700 174.700 176.249 -1.549 RESID 120 (Q): CA 54.500 54.500 56.002 -1.502 RESID 120 (Q): CB 28.600 28.600 29.789 -1.189 RESID 120 (Q): H 7.350 7.350 8.076 -0.726 RESID 121 (R): N 114.800 114.800 114.904 -0.104 RESID 121 (R): HA 4.120 4.120 4.141 -0.021 RESID 121 (R): C 175.600 175.600 175.563 0.037 RESID 121 (R): CA 56.600 56.600 57.176 -0.576 RESID 121 (R): CB 27.700 27.700 27.600 0.100 RESID 121 (R): H 7.410 7.410 7.854 -0.444 RESID 122 (M): N 120.300 120.300 117.964 2.336 RESID 122 (M): HA 4.600 4.600 4.831 -0.231 RESID 122 (M): CA 53.700 53.700 53.703 -0.002 RESID 122 (M): CB 34.700 34.700 32.774 1.926 RESID 122 (M): H 7.760 7.760 7.501 0.259 RESID 123 (P): HA 4.480 4.480 4.621 -0.141 RESID 123 (P): C 176.300 176.300 175.556 0.744 RESID 123 (P): CA 62.800 62.800 63.382 -0.582 RESID 123 (P): CB 31.300 31.300 31.822 -0.522 RESID 124 (V): N 120.000 120.000 123.005 -3.005 RESID 124 (V): HA 4.080 4.080 4.436 -0.356 RESID 124 (V): C 175.800 175.800 175.091 0.709 RESID 124 (V): CA 61.700 61.700 60.434 1.266 RESID 124 (V): CB 33.100 33.100 34.480 -1.380 RESID 124 (V): H 8.080 8.080 8.354 -0.274 RESID 125 (S): N 121.200 121.200 119.515 1.685 RESID 125 (S): HA 4.800 4.800 4.885 -0.085 RESID 125 (S): CA 56.200 56.200 56.121 0.079 RESID 125 (S): CB 63.700 63.700 63.715 -0.015 RESID 125 (S): H 8.380 8.380 8.159 0.221 RESID 126 (P): HA 4.480 4.480 4.432 0.048 RESID 126 (P): C 177.100 177.100 176.017 1.083 RESID 126 (P): CA 63.400 63.400 63.108 0.291 RESID 126 (P): CB 31.900 31.900 29.626 2.274 RESID 127 (I): N 119.900 119.900 119.187 0.713 RESID 127 (I): HA 4.140 4.140 4.146 -0.006 RESID 127 (I): C 176.300 176.300 177.231 -0.931 RESID 127 (I): CA 61.300 61.300 61.753 -0.453 RESID 127 (I): CB 38.800 38.800 35.171 3.629 RESID 127 (I): H 8.050 8.050 8.857 -0.807 RESID 128 (S): N 119.000 119.000 117.054 1.946 RESID 128 (S): HA 4.400 4.400 4.060 0.340 RESID 128 (S): C 174.600 174.600 175.926 -1.326 RESID 128 (S): CA 58.300 58.300 61.206 -2.906 RESID 128 (S): CB 63.600 63.600 63.376 0.224 RESID 128 (S): H 8.230 8.230 8.789 -0.559 RESID 129 (Q): N 122.600 122.600 117.533 5.067 RESID 129 (Q): HA 4.230 4.230 4.243 -0.013 RESID 129 (Q): C 176.200 176.200 176.791 -0.591 RESID 129 (Q): CA 56.300 56.300 56.925 -0.625 RESID 129 (Q): CB 29.100 29.100 29.010 0.090 RESID 129 (Q): H 8.340 8.340 8.233 0.107 RESID 130 (G): N 109.200 109.200 106.324 2.876 RESID 130 (G): C 175.100 175.100 173.946 1.154 RESID 130 (G): CA 45.200 45.200 44.931 0.270 RESID 130 (G): H 8.150 8.150 8.249 -0.099 RESID 131 (A): N 124.700 124.700 123.421 1.279 RESID 131 (A): HA 4.230 4.230 2.865 1.365 RESID 131 (A): C 178.700 178.700 177.720 0.980 RESID 131 (A): CA 53.800 53.800 52.080 1.720 RESID 131 (A): CB 18.900 18.900 18.456 0.445 RESID 131 (A): H 8.070 8.070 8.087 -0.017 RESID 132 (S): N 113.200 113.200 114.217 -1.017 RESID 132 (S): HA 4.580 4.580 4.345 0.235 RESID 132 (S): C 175.700 175.700 175.857 -0.157 RESID 132 (S): CA 58.500 58.500 58.993 -0.493 RESID 132 (S): CB 63.800 63.800 62.475 1.325 RESID 132 (S): H 8.340 8.340 7.917 0.423 RESID 133 (W): N 122.800 122.800 122.579 0.221 RESID 133 (W): HA 4.530 4.530 4.364 0.166 RESID 133 (W): C 178.200 178.200 178.031 0.169 RESID 133 (W): CA 58.900 58.900 59.799 -0.899 RESID 133 (W): CB 29.200 29.200 27.313 1.887 RESID 133 (W): H 8.380 8.380 7.101 1.279 RESID 134 (A): N 120.600 120.600 120.822 -0.222 RESID 134 (A): HA 4.250 4.250 3.966 0.284 RESID 134 (A): C 180.700 180.700 179.637 1.063 RESID 134 (A): CA 55.700 55.700 55.280 0.420 RESID 134 (A): CB 18.000 18.000 18.034 -0.034 RESID 134 (A): H 8.420 8.420 8.336 0.084 RESID 135 (Q): N 118.900 118.900 117.406 1.494 RESID 135 (Q): HA 4.100 4.100 3.964 0.136 RESID 135 (Q): C 179.200 179.200 178.702 0.498 RESID 135 (Q): CA 59.000 59.000 59.240 -0.240 RESID 135 (Q): CB 28.500 28.500 28.320 0.180 RESID 135 (Q): H 7.860 7.860 8.527 -0.667 RESID 136 (E): N 120.900 120.900 118.590 2.310 RESID 136 (E): HA 3.820 3.820 4.181 -0.361 RESID 136 (E): C 177.800 177.800 179.017 -1.217 RESID 136 (E): CA 59.000 59.000 58.893 0.107 RESID 136 (E): CB 30.000 30.000 29.437 0.563 RESID 136 (E): H 7.720 7.720 8.095 -0.375 RESID 137 (D): N 118.200 118.200 120.987 -2.787 RESID 137 (D): HA 4.460 4.460 4.278 0.182 RESID 137 (D): C 178.100 178.100 178.447 -0.347 RESID 137 (D): CA 57.200 57.200 57.896 -0.696 RESID 137 (D): CB 40.100 40.100 40.541 -0.441 RESID 137 (D): H 8.800 8.800 8.628 0.172 RESID 138 (Q): N 116.900 116.900 118.653 -1.753 RESID 138 (Q): HA 3.880 3.880 4.064 -0.184 RESID 138 (Q): C 178.400 178.400 178.139 0.261 RESID 138 (Q): CA 58.900 58.900 58.503 0.397 RESID 138 (Q): CB 28.700 28.700 28.191 0.509 RESID 138 (Q): H 7.510 7.510 8.060 -0.550 RESID 139 (Q): N 119.500 119.500 119.517 -0.017 RESID 139 (Q): HA 4.110 4.110 4.217 -0.107 RESID 139 (Q): C 178.900 178.900 178.417 0.483 RESID 139 (Q): CA 58.900 58.900 59.058 -0.158 RESID 139 (Q): CB 28.600 28.600 28.698 -0.098 RESID 139 (Q): H 7.520 7.520 7.572 -0.052 RESID 140 (D): N 121.700 121.700 118.354 3.346 RESID 140 (D): HA 4.020 4.020 4.558 -0.538 RESID 140 (D): C 177.700 177.700 177.813 -0.113 RESID 140 (D): CA 57.300 57.300 56.394 0.906 RESID 140 (D): CB 40.700 40.700 40.831 -0.131 RESID 140 (D): H 9.130 9.130 8.249 0.881 RESID 141 (A): N 121.000 121.000 124.275 -3.275 RESID 141 (A): HA 4.250 4.250 4.017 0.233 RESID 141 (A): C 180.800 180.800 178.367 2.433 RESID 141 (A): CA 55.400 55.400 55.436 -0.036 RESID 141 (A): CB 19.500 19.500 18.532 0.968 RESID 141 (A): H 8.720 8.720 7.796 0.924 RESID 142 (D): N 119.100 119.100 117.342 1.758 RESID 142 (D): HA 4.430 4.430 4.288 0.142 RESID 142 (D): C 178.600 178.600 178.858 -0.258 RESID 142 (D): CA 57.600 57.600 57.087 0.513 RESID 142 (D): CB 41.300 41.300 40.010 1.290 RESID 142 (D): H 7.850 7.850 8.607 -0.757 RESID 143 (E): N 119.500 119.500 119.086 0.414 RESID 143 (E): HA 4.030 4.030 4.125 -0.095 RESID 143 (E): C 180.100 180.100 177.919 2.181 RESID 143 (E): CA 59.700 59.700 58.636 1.065 RESID 143 (E): CB 29.600 29.600 29.753 -0.153 RESID 143 (E): H 7.860 7.860 7.703 0.157 RESID 144 (D): N 121.000 121.000 121.008 -0.008 RESID 144 (D): HA 4.650 4.650 4.372 0.278 RESID 144 (D): C 179.500 179.500 178.238 1.262 RESID 144 (D): CA 57.500 57.500 57.499 0.001 RESID 144 (D): CB 41.100 41.100 41.126 -0.026 RESID 144 (D): H 8.840 8.840 8.285 0.555 RESID 145 (R): N 121.400 121.400 118.119 3.281 RESID 145 (R): HA 4.130 4.130 4.169 -0.039 RESID 145 (R): C 178.700 178.700 179.430 -0.730 RESID 145 (R): CA 59.500 59.500 59.152 0.348 RESID 145 (R): CB 29.600 29.600 29.679 -0.079 RESID 145 (R): H 8.510 8.510 8.224 0.286 RESID 146 (R): N 119.400 119.400 118.382 1.018 RESID 146 (R): HA 4.110 4.110 4.253 -0.143 RESID 146 (R): C 178.400 178.400 177.823 0.577 RESID 146 (R): CA 59.400 59.400 58.270 1.130 RESID 146 (R): CB 30.200 30.200 30.207 -0.007 RESID 146 (R): H 7.680 7.680 7.861 -0.181 RESID 147 (A): N 120.300 120.300 123.757 -3.457 RESID 147 (A): HA 4.310 4.310 4.299 0.011 RESID 147 (A): C 179.500 179.500 179.714 -0.214 RESID 147 (A): CA 54.100 54.100 54.829 -0.729 RESID 147 (A): CB 19.100 19.100 18.560 0.540 RESID 147 (A): H 7.840 7.840 7.796 0.044 RESID 148 (F): N 119.900 119.900 117.464 2.436 RESID 148 (F): HA 4.390 4.390 4.333 0.057 RESID 148 (F): C 176.900 176.900 175.916 0.984 RESID 148 (F): CA 60.500 60.500 59.406 1.094 RESID 148 (F): CB 39.700 39.700 38.416 1.284 RESID 148 (F): H 8.210 8.210 8.517 -0.307 RESID 149 (Q): N 118.500 118.500 117.816 0.684 RESID 149 (Q): HA 4.130 4.130 3.649 0.481 RESID 149 (Q): C 176.400 176.400 176.649 -0.249 RESID 149 (Q): CA 56.900 56.900 56.452 0.449 RESID 149 (Q): CB 28.900 28.900 28.739 0.161 RESID 149 (Q): H 7.960 7.960 7.351 0.609 RESID 150 (M): N 118.000 118.000 116.681 1.319 RESID 150 (M): HA 4.360 4.360 4.444 -0.084 RESID 150 (M): C 176.300 176.300 176.491 -0.191 RESID 150 (M): CA 56.000 56.000 56.489 -0.488 RESID 150 (M): CB 32.800 32.800 35.586 -2.786 RESID 150 (M): H 7.760 7.760 7.503 0.257 RESID 151 (L): N 121.200 121.200 121.233 -0.033 RESID 151 (L): HA 4.270 4.270 4.470 -0.200 RESID 151 (L): C 177.100 177.100 175.691 1.409 RESID 151 (L): CA 55.400 55.400 53.852 1.548 RESID 151 (L): CB 42.300 42.300 40.153 2.147 RESID 151 (L): H 7.690 7.690 7.921 -0.231 RESID 152 (R): N 121.800 121.800 121.220 0.580 RESID 152 (R): HA 4.240 4.240 4.426 -0.186 RESID 152 (R): C 176.000 176.000 176.221 -0.221 RESID 152 (R): CA 56.200 56.200 56.439 -0.239 RESID 152 (R): CB 30.900 30.900 29.668 1.232 RESID 152 (R): H 8.120 8.120 7.823 0.297 RESID 153 (R): N 123.100 123.100 117.736 5.364 RESID 153 (R): HA 4.360 4.360 4.539 -0.179 RESID 153 (R): C 174.900 174.900 175.240 -0.340 RESID 153 (R): CA 56.000 56.000 55.733 0.267 RESID 153 (R): CB 31.000 31.000 30.332 0.668 RESID 153 (R): H 8.380 8.380 8.061 0.319 N HA C CA CB H RESID 3 (N): 2.097 -0.082 1.299 1.386 0.825 -0.703 RESID 4 (L): -2.754 0.026 -0.447 -0.190 0.211 0.301 RESID 5 (K): 2.624 -0.160 0.160 1.912 0.277 0.150 RESID 6 (H): -1.372 -0.087 0.522 0.379 0.610 -0.146 RESID 7 (I): -1.095 -0.063 -0.995 0.463 0.705 -0.441 RESID 8 (I): 0.632 0.098 0.006 -0.058 1.018 -0.467 RESID 9 (T): 1.078 -0.105 -0.067 0.725 -0.033 0.618 RESID 10 (L): 0.679 -0.077 0.498 1.136 1.137 0.463 RESID 11 (G): 0.490 ----- -1.543 0.363 ----- 0.080 RESID 12 (Q): -0.101 -0.367 0.956 1.652 -0.442 0.656 RESID 13 (V): 0.744 -0.010 0.562 0.457 0.736 0.423 RESID 14 (I): 2.054 -0.026 0.293 0.421 0.758 -0.162 RESID 15 (H): 0.417 -0.582 -0.891 2.258 -0.282 0.649 RESID 16 (K): -1.505 -0.008 0.355 0.350 0.323 -0.340 RESID 17 (R): -1.706 -0.284 2.077 0.093 0.299 -0.539 RESID 18 (C): 2.905 -0.336 0.911 5.178 0.954 0.911 RESID 19 (E): -2.313 -0.258 -0.785 -0.649 0.496 -0.215 RESID 20 (E): 1.561 -0.107 0.278 0.042 0.715 -0.335 RESID 21 (M): 0.237 0.024 1.212 0.127 0.548 -0.191 RESID 22 (K): -3.080 -0.370 -0.352 1.126 0.211 -0.038 RESID 23 (Y): -1.566 0.279 -1.091 -3.112 -0.099 -0.300 RESID 24 (C): -3.958 -0.387 -1.096 1.194 0.587 -0.797 RESID 25 (K): -3.913 -0.291 1.117 0.911 0.910 -0.363 RESID 26 (K): 2.494 0.109 1.965 -0.994 -1.012 1.971 RESID 27 (Q): 2.438 -0.341 1.660 -0.263 3.639 1.833 RESID 28 (C): -1.059 0.538 -0.381 -0.360 -0.791 -0.389 RESID 29 (R): 0.544 -0.045 0.103 -0.402 -0.645 0.172 RESID 30 (R): 0.519 -0.106 -0.621 -1.528 -0.810 0.337 RESID 31 (L): -0.184 0.385 0.274 0.551 -0.230 -0.789 RESID 32 (G): -0.192 ----- -0.392 1.347 ----- 0.181 RESID 33 (H): -1.777 0.040 1.326 -0.089 0.418 -0.329 RESID 34 (R): 3.188 -0.166 1.156 0.311 0.220 0.114 RESID 35 (V): -2.363 -0.044 -0.029 1.297 -0.065 0.821 RESID 36 (L): -0.987 0.173 0.524 0.086 0.410 -0.781 RESID 37 (G): -0.106 ----- 0.343 0.149 ----- 0.232 RESID 38 (L): -0.098 -0.105 -1.234 0.251 -0.781 0.277 RESID 39 (I): -8.059 0.195 0.930 -1.192 0.343 -0.061 RESID 40 (K): -0.021 0.039 ----- 1.016 0.026 -0.869 RESID 41 (P): ----- 0.171 -0.275 -0.421 0.252 ----- RESID 42 (L): -2.466 0.034 0.085 -0.591 -0.774 -0.795 RESID 43 (E): 0.438 -0.030 0.221 0.218 0.887 0.026 RESID 44 (M): 0.525 0.048 0.282 -0.308 -0.402 -0.021 RESID 45 (L): 1.559 -0.086 -0.524 -1.295 -0.499 -0.198 RESID 46 (Q): 0.358 -0.056 -1.629 -0.610 1.470 -0.746 RESID 47 (D): -0.885 0.201 -1.905 -1.374 0.442 0.173 RESID 48 (Q): 2.886 0.148 -0.200 -0.574 0.081 0.423 RESID 49 (G): 1.710 ----- -0.592 0.252 ----- 0.422 RESID 50 (K): 1.722 0.235 -0.583 -1.216 -0.362 0.215 RESID 51 (R): 2.812 0.042 2.529 -0.782 -0.484 0.692 RESID 52 (S): -1.498 -0.365 0.335 -0.426 -0.297 -0.310 RESID 53 (V): -1.893 -0.101 ----- 1.848 -1.436 0.356 RESID 54 (P): ----- -0.049 0.423 -0.221 1.955 ----- RESID 55 (S): 0.440 -0.212 -0.111 1.688 -0.894 0.816 RESID 56 (E): 0.312 0.140 0.720 -0.872 -0.392 -0.036 RESID 57 (K): 0.655 0.005 1.015 -0.177 0.851 -0.453 RESID 58 (L): 4.127 -0.034 -0.204 0.035 -0.833 0.478 RESID 59 (T): 3.938 -0.358 0.023 1.172 0.034 0.638 RESID 60 (T): 0.712 -0.066 0.520 -0.057 -0.270 0.165 RESID 61 (A): 0.349 0.059 0.624 0.452 0.570 0.275 RESID 62 (M): 0.775 -0.116 -0.396 -0.159 0.284 0.199 RESID 63 (N): 1.054 0.060 1.100 -0.301 -0.578 -0.376 RESID 64 (R): 1.933 0.039 0.428 0.174 0.596 0.517 RESID 65 (F): 0.922 0.203 -0.592 0.964 0.476 -0.297 RESID 66 (K): 0.368 -0.153 -1.133 1.102 0.214 -0.248 RESID 67 (A): -2.997 -0.243 0.890 0.549 -0.565 0.014 RESID 68 (A): 0.447 0.121 0.036 0.320 -0.525 -0.707 RESID 69 (L): -0.223 0.088 0.283 -0.799 -0.216 -0.421 RESID 70 (E): 2.212 0.122 1.517 0.010 0.130 0.728 RESID 71 (E): 3.571 0.001 0.939 0.305 0.830 0.745 RESID 72 (A): -0.326 -0.141 -1.111 0.564 -0.730 0.297 RESID 73 (N): -1.537 0.133 -0.134 -0.143 0.464 -0.243 RESID 74 (G): -2.869 ----- 0.761 0.178 ----- -0.576 RESID 75 (E): 0.829 0.222 -0.811 -0.575 0.224 -0.263 RESID 76 (I): 1.915 -0.127 0.368 0.593 -0.230 -0.325 RESID 77 (E): -1.254 -0.153 1.069 0.472 -0.136 -0.166 RESID 78 (K): 2.062 -0.157 1.133 1.575 -0.006 -0.699 RESID 79 (F): 0.351 0.073 -1.998 1.358 -1.916 0.738 RESID 80 (S): -0.954 0.182 -0.487 -0.348 -0.487 0.304 RESID 81 (N): 0.430 0.217 ----- -0.918 1.357 -0.680 RESID 82 (R): 0.936 0.574 0.309 0.475 0.819 0.307 RESID 83 (S): 0.686 -0.255 1.255 0.866 -0.838 0.001 RESID 84 (N): -0.019 -0.088 1.918 -0.212 -0.885 0.168 RESID 85 (I): -0.562 -0.177 -0.632 -0.534 0.621 -0.059 RESID 86 (C): 2.620 0.258 0.110 0.826 0.832 0.292 RESID 87 (R): -0.080 -0.223 -0.204 0.286 -0.094 0.464 RESID 88 (F): -1.740 -0.138 0.048 0.984 0.964 -0.912 RESID 89 (L): -0.867 0.738 -0.149 0.040 1.028 0.361 RESID 90 (T): -0.098 -0.103 -1.254 0.446 0.172 0.207 RESID 91 (A): -0.333 0.046 -0.069 0.017 0.651 -0.565 RESID 92 (S): 0.646 -0.047 ----- -1.193 2.288 -0.565 RESID 93 (Q): 2.932 -0.027 0.252 -1.094 -0.584 0.347 RESID 94 (D): 1.088 -0.244 ----- -0.010 -0.169 -0.921 RESID 95 (K): -0.800 ----- ----- ----- ----- -0.333 RESID 96 (I): ----- -0.078 0.116 1.024 -1.711 ----- RESID 97 (L): 4.237 -0.340 -0.275 -0.436 1.079 -0.368 RESID 98 (F): 3.546 0.028 0.178 1.214 0.128 0.853 RESID 99 (K): -4.374 -0.181 0.937 1.742 0.915 -0.557 RESID 100 (D): -1.325 0.147 0.451 0.196 -0.121 -0.120 RESID 101 (V): 3.892 0.119 -1.067 -1.249 0.500 -0.063 RESID 102 (N): 2.921 -0.309 0.183 -0.421 -0.587 0.826 RESID 103 (R): 1.049 0.020 -0.159 -0.621 -0.718 -0.466 RESID 104 (K): -0.934 -0.002 0.457 0.713 0.027 -0.312 RESID 105 (L): -2.380 -0.101 -0.262 0.256 0.531 0.319 RESID 106 (S): -2.234 -0.685 0.923 -0.488 -0.320 0.098 RESID 107 (D): -0.103 0.028 0.938 0.833 0.027 0.762 RESID 108 (V): 0.358 0.211 0.806 -1.107 0.220 0.837 RESID 109 (W): -0.135 0.323 0.208 0.014 0.256 0.774 RESID 110 (K): 1.150 -0.096 -1.088 0.678 0.132 0.175 RESID 111 (E): -1.439 -0.113 -0.198 0.666 0.343 -0.623 RESID 112 (L): -2.441 -0.417 -0.066 0.621 0.216 0.157 RESID 113 (S): -1.747 -0.359 0.304 0.355 -0.184 0.464 RESID 114 (L): 0.164 -0.008 1.620 0.793 1.178 -0.303 RESID 115 (L): -0.366 0.091 0.441 0.598 1.319 0.200 RESID 116 (L): -1.670 0.031 -0.091 -0.559 -0.271 0.380 RESID 117 (Q): 2.361 0.129 -0.305 -0.077 0.170 -0.216 RESID 118 (V): -0.966 -0.014 0.232 -0.057 1.411 0.519 RESID 119 (E): -2.695 0.143 -0.735 -0.190 1.285 0.332 RESID 120 (Q): -3.325 0.079 -1.549 -1.502 -1.189 -0.726 RESID 121 (R): -0.104 -0.021 0.037 -0.576 0.100 -0.444 RESID 122 (M): 2.336 -0.231 ----- -0.002 1.926 0.259 RESID 123 (P): ----- -0.141 0.744 -0.582 -0.522 ----- RESID 124 (V): -3.005 -0.356 0.709 1.266 -1.380 -0.274 RESID 125 (S): 1.685 -0.085 ----- 0.079 -0.015 0.221 RESID 126 (P): ----- 0.048 1.083 0.291 2.274 ----- RESID 127 (I): 0.713 -0.006 -0.931 -0.453 3.629 -0.807 RESID 128 (S): 1.946 0.340 -1.326 -2.906 0.224 -0.559 RESID 129 (Q): 5.067 -0.013 -0.591 -0.625 0.090 0.107 RESID 130 (G): 2.876 ----- 1.154 0.270 ----- -0.099 RESID 131 (A): 1.279 1.365 0.980 1.720 0.445 -0.017 RESID 132 (S): -1.017 0.235 -0.157 -0.493 1.325 0.423 RESID 133 (W): 0.221 0.166 0.169 -0.899 1.887 1.279 RESID 134 (A): -0.222 0.284 1.063 0.420 -0.034 0.084 RESID 135 (Q): 1.494 0.136 0.498 -0.240 0.180 -0.667 RESID 136 (E): 2.310 -0.361 -1.217 0.107 0.563 -0.375 RESID 137 (D): -2.787 0.182 -0.347 -0.696 -0.441 0.172 RESID 138 (Q): -1.753 -0.184 0.261 0.397 0.509 -0.550 RESID 139 (Q): -0.017 -0.107 0.483 -0.158 -0.098 -0.052 RESID 140 (D): 3.346 -0.538 -0.113 0.906 -0.131 0.881 RESID 141 (A): -3.275 0.233 2.433 -0.036 0.968 0.924 RESID 142 (D): 1.758 0.142 -0.258 0.513 1.290 -0.757 RESID 143 (E): 0.414 -0.095 2.181 1.065 -0.153 0.157 RESID 144 (D): -0.008 0.278 1.262 0.001 -0.026 0.555 RESID 145 (R): 3.281 -0.039 -0.730 0.348 -0.079 0.286 RESID 146 (R): 1.018 -0.143 0.577 1.130 -0.007 -0.181 RESID 147 (A): -3.457 0.011 -0.214 -0.729 0.540 0.044 RESID 148 (F): 2.436 0.057 0.984 1.094 1.284 -0.307 RESID 149 (Q): 0.684 0.481 -0.249 0.449 0.161 0.609 RESID 150 (M): 1.319 -0.084 -0.191 -0.488 -2.786 0.257 RESID 151 (L): -0.033 -0.200 1.409 1.548 2.147 -0.231 RESID 152 (R): 0.580 -0.186 -0.221 -0.239 1.232 0.297 RESID 153 (R): 5.364 -0.179 -0.340 0.267 0.668 0.319 DATA CS_STAT_INFO N RMS: 2.076 ppm Count: 147 Average Difference: -0.212 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 157 Average Difference: 0.013 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 144 Average Difference: -0.171 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 151 Average Difference: -0.165 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 145 Average Difference: -0.246 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 147 Average Difference: -0.035 +/- 0.531 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.112 -0.112 RESID 2 (E): HA 3.980 3.980 4.079 -0.099 RESID 2 (E): C 178.400 178.400 177.773 0.627 RESID 2 (E): CA 59.400 59.400 59.348 0.052 RESID 2 (E): CB 29.200 29.200 29.380 -0.180 RESID 2 (E): H 8.140 8.140 8.904 -0.764 RESID 3 (N): N 117.300 117.300 115.927 1.373 RESID 3 (N): HA 4.640 4.640 4.700 -0.060 RESID 3 (N): C 177.900 177.900 176.820 1.080 RESID 3 (N): CA 55.800 55.800 54.811 0.989 RESID 3 (N): CB 39.000 39.000 38.087 0.913 RESID 3 (N): H 7.960 7.960 8.691 -0.731 RESID 4 (L): N 119.700 119.700 122.485 -2.785 RESID 4 (L): HA 4.030 4.030 3.991 0.039 RESID 4 (L): C 177.900 177.900 178.398 -0.498 RESID 4 (L): CA 58.400 58.400 58.652 -0.252 RESID 4 (L): CB 42.000 42.000 41.788 0.212 RESID 4 (L): H 8.450 8.450 8.102 0.348 RESID 5 (K): N 118.200 118.200 115.585 2.615 RESID 5 (K): HA 3.940 3.940 4.060 -0.120 RESID 5 (K): C 179.200 179.200 179.039 0.161 RESID 5 (K): CA 60.000 60.000 58.295 1.705 RESID 5 (K): CB 31.900 31.900 31.599 0.301 RESID 5 (K): H 7.940 7.940 7.845 0.095 RESID 6 (H): N 118.400 118.400 119.587 -1.187 RESID 6 (H): HA 4.420 4.420 4.488 -0.068 RESID 6 (H): C 178.200 178.200 177.623 0.577 RESID 6 (H): CA 59.100 59.100 59.307 -0.207 RESID 6 (H): CB 30.900 30.900 30.399 0.501 RESID 6 (H): H 7.710 7.710 7.739 -0.029 RESID 7 (I): N 120.300 120.300 121.295 -0.995 RESID 7 (I): HA 3.440 3.440 3.511 -0.071 RESID 7 (I): C 176.500 176.500 177.398 -0.898 RESID 7 (I): CA 66.000 66.000 65.594 0.406 RESID 7 (I): CB 38.700 38.700 38.040 0.660 RESID 7 (I): H 7.950 7.950 8.324 -0.374 RESID 8 (I): N 120.200 120.200 119.591 0.609 RESID 8 (I): HA 3.580 3.580 3.483 0.097 RESID 8 (I): C 178.000 178.000 178.089 -0.089 RESID 8 (I): CA 65.800 65.800 65.846 -0.046 RESID 8 (I): CB 38.600 38.600 37.554 1.046 RESID 8 (I): H 8.450 8.450 8.930 -0.480 RESID 9 (T): N 115.400 115.400 114.302 1.098 RESID 9 (T): HA 3.880 3.880 3.950 -0.070 RESID 9 (T): C 176.300 176.300 176.349 -0.049 RESID 9 (T): CA 66.900 66.900 66.185 0.715 RESID 9 (T): CB 68.800 68.800 68.782 0.018 RESID 9 (T): H 8.120 8.120 7.462 0.658 RESID 10 (L): N 122.100 122.100 121.366 0.734 RESID 10 (L): HA 4.050 4.050 4.112 -0.062 RESID 10 (L): C 178.800 178.800 178.293 0.507 RESID 10 (L): CA 57.900 57.900 56.789 1.111 RESID 10 (L): CB 42.300 42.300 41.194 1.107 RESID 10 (L): H 7.950 7.950 7.522 0.428 RESID 11 (G): N 105.800 105.800 105.177 0.623 RESID 11 (G): C 174.700 174.700 176.110 -1.410 RESID 11 (G): CA 47.500 47.500 47.109 0.391 RESID 11 (G): H 8.660 8.660 8.569 0.091 RESID 12 (Q): N 119.600 119.600 119.476 0.124 RESID 12 (Q): HA 3.990 3.990 4.377 -0.387 RESID 12 (Q): C 179.600 179.600 178.589 1.011 RESID 12 (Q): CA 59.300 59.300 57.560 1.740 RESID 12 (Q): CB 27.900 27.900 28.449 -0.549 RESID 12 (Q): H 8.050 8.050 7.432 0.618 RESID 13 (V): N 122.600 122.600 121.867 0.733 RESID 13 (V): HA 3.670 3.670 3.669 0.001 RESID 13 (V): C 178.500 178.500 177.909 0.591 RESID 13 (V): CA 66.700 66.700 66.380 0.320 RESID 13 (V): CB 31.900 31.900 31.222 0.678 RESID 13 (V): H 8.300 8.300 7.832 0.468 RESID 14 (I): N 121.000 121.000 119.132 1.868 RESID 14 (I): HA 3.470 3.470 3.707 -0.237 RESID 14 (I): C 177.700 177.700 178.251 -0.551 RESID 14 (I): CA 65.800 65.800 65.232 0.568 RESID 14 (I): CB 38.400 38.400 37.666 0.734 RESID 14 (I): H 8.480 8.480 8.576 -0.096 RESID 15 (H): N 118.900 118.900 118.345 0.555 RESID 15 (H): HA 3.900 3.900 4.459 -0.559 RESID 15 (H): C 176.200 176.200 177.045 -0.845 RESID 15 (H): CA 61.300 61.300 59.025 2.276 RESID 15 (H): CB 30.000 30.000 30.254 -0.254 RESID 15 (H): H 8.250 8.250 7.566 0.684 RESID 16 (K): N 118.500 118.500 120.024 -1.524 RESID 16 (K): HA 3.670 3.670 3.672 -0.002 RESID 16 (K): C 179.200 179.200 178.798 0.402 RESID 16 (K): CA 59.500 59.500 59.102 0.398 RESID 16 (K): CB 32.500 32.500 32.220 0.280 RESID 16 (K): H 7.820 7.820 8.097 -0.277 RESID 17 (R): N 117.600 117.600 119.620 -2.020 RESID 17 (R): HA 3.960 3.960 4.017 -0.057 RESID 17 (R): C 180.600 180.600 178.538 2.062 RESID 17 (R): CA 59.200 59.200 59.581 -0.381 RESID 17 (R): CB 30.500 30.500 30.116 0.384 RESID 17 (R): H 8.330 8.330 8.806 -0.476 RESID 18 (C): N 118.100 118.100 114.564 3.536 RESID 18 (C): HA 3.890 3.890 4.154 -0.264 RESID 18 (C): C 177.300 177.300 176.452 0.848 RESID 18 (C): CA 65.900 65.900 60.998 4.902 RESID 18 (C): CB 27.600 27.600 27.522 0.078 RESID 18 (C): H 8.550 8.550 7.584 0.966 RESID 19 (E): N 117.900 117.900 118.673 -0.773 RESID 19 (E): HA 3.810 3.810 4.072 -0.262 RESID 19 (E): C 177.100 177.100 177.528 -0.428 RESID 19 (E): CA 58.300 58.300 58.705 -0.405 RESID 19 (E): CB 30.000 30.000 29.378 0.622 RESID 19 (E): H 7.540 7.540 7.566 -0.026 RESID 20 (E): N 115.400 115.400 115.654 -0.254 RESID 20 (E): HA 4.220 4.220 4.281 -0.061 RESID 20 (E): C 177.100 177.100 177.304 -0.204 RESID 20 (E): CA 55.900 55.900 56.272 -0.372 RESID 20 (E): CB 30.600 30.600 30.293 0.307 RESID 20 (E): H 7.190 7.190 7.561 -0.371 RESID 21 (M): N 120.500 120.500 119.361 1.139 RESID 21 (M): HA 4.260 4.260 4.220 0.040 RESID 21 (M): C 177.800 177.800 176.407 1.393 RESID 21 (M): CA 56.400 56.400 56.291 0.109 RESID 21 (M): CB 33.300 33.300 32.757 0.543 RESID 21 (M): H 6.940 6.940 7.735 -0.795 RESID 22 (K): N 120.500 120.500 124.098 -3.598 RESID 22 (K): HA 3.950 3.950 4.447 -0.497 RESID 22 (K): C 175.400 175.400 175.827 -0.427 RESID 22 (K): CA 57.000 57.000 55.008 1.992 RESID 22 (K): CB 33.600 33.600 33.795 -0.195 RESID 22 (K): H 8.760 8.760 8.808 -0.048 RESID 23 (Y): N 115.500 115.500 117.511 -2.011 RESID 23 (Y): HA 4.910 4.910 4.618 0.292 RESID 23 (Y): C 173.700 173.700 175.361 -1.661 RESID 23 (Y): CA 55.000 55.000 58.199 -3.199 RESID 23 (Y): CB 41.900 41.900 41.496 0.404 RESID 23 (Y): H 7.260 7.260 7.506 -0.246 RESID 24 (C): N 113.600 113.600 117.404 -3.804 RESID 24 (C): HA 3.700 3.700 4.110 -0.410 RESID 24 (C): C 174.700 174.700 175.740 -1.040 RESID 24 (C): CA 60.400 60.400 59.595 0.805 RESID 24 (C): CB 26.100 26.100 26.343 -0.243 RESID 24 (C): H 8.720 8.720 9.236 -0.516 RESID 25 (K): N 115.800 115.800 119.785 -3.985 RESID 25 (K): HA 3.580 3.580 3.837 -0.257 RESID 25 (K): C 179.800 179.800 178.570 1.230 RESID 25 (K): CA 60.700 60.700 59.686 1.014 RESID 25 (K): CB 33.300 33.300 32.276 1.024 RESID 25 (K): H 8.050 8.050 8.550 -0.500 RESID 26 (K): N 121.000 121.000 118.960 2.040 RESID 26 (K): HA 3.990 3.990 3.901 0.089 RESID 26 (K): C 181.300 181.300 179.748 1.552 RESID 26 (K): CA 59.000 59.000 59.748 -0.748 RESID 26 (K): CB 30.400 30.400 31.763 -1.363 RESID 26 (K): H 10.600 10.600 8.564 2.036 RESID 27 (Q): N 120.500 120.500 118.368 2.132 RESID 27 (Q): HA 3.970 3.970 4.335 -0.365 RESID 27 (Q): C 180.200 180.200 178.425 1.775 RESID 27 (Q): CA 59.300 59.300 58.906 0.394 RESID 27 (Q): CB 32.100 32.100 29.286 2.814 RESID 27 (Q): H 9.890 9.890 7.814 2.076 RESID 28 (C): N 118.800 118.800 118.870 -0.070 RESID 28 (C): HA 4.210 4.210 3.863 0.347 RESID 28 (C): C 176.200 176.200 177.103 -0.903 RESID 28 (C): CA 64.300 64.300 63.874 0.426 RESID 28 (C): CB 26.800 26.800 26.714 0.086 RESID 28 (C): H 8.550 8.550 8.572 -0.022 RESID 29 (R): N 119.300 119.300 119.252 0.048 RESID 29 (R): HA 3.870 3.870 3.947 -0.077 RESID 29 (R): C 178.900 178.900 178.869 0.031 RESID 29 (R): CA 59.300 59.300 59.661 -0.361 RESID 29 (R): CB 29.200 29.200 29.858 -0.658 RESID 29 (R): H 8.700 8.700 8.542 0.158 RESID 30 (R): N 119.700 119.700 119.047 0.653 RESID 30 (R): HA 3.890 3.890 3.944 -0.054 RESID 30 (R): C 178.000 178.000 178.424 -0.424 RESID 30 (R): CA 58.200 58.200 59.660 -1.460 RESID 30 (R): CB 29.100 29.100 29.999 -0.899 RESID 30 (R): H 7.810 7.810 7.511 0.299 RESID 31 (L): N 120.600 120.600 120.686 -0.086 RESID 31 (L): HA 4.040 4.040 3.575 0.465 RESID 31 (L): C 178.400 178.400 178.004 0.396 RESID 31 (L): CA 58.300 58.300 57.609 0.691 RESID 31 (L): CB 40.200 40.200 40.262 -0.062 RESID 31 (L): H 7.310 7.310 7.755 -0.445 RESID 32 (G): N 105.200 105.200 105.851 -0.651 RESID 32 (G): C 175.600 175.600 175.966 -0.366 RESID 32 (G): CA 48.400 48.400 47.146 1.254 RESID 32 (G): H 7.960 7.960 7.792 0.168 RESID 33 (H): N 120.500 120.500 122.264 -1.764 RESID 33 (H): HA 4.230 4.230 4.175 0.055 RESID 33 (H): C 179.400 179.400 178.078 1.322 RESID 33 (H): CA 59.600 59.600 60.158 -0.558 RESID 33 (H): CB 30.600 30.600 30.147 0.453 RESID 33 (H): H 8.340 8.340 8.532 -0.192 RESID 34 (R): N 121.900 121.900 118.927 2.973 RESID 34 (R): HA 3.870 3.870 3.975 -0.105 RESID 34 (R): C 179.600 179.600 178.521 1.079 RESID 34 (R): CA 59.500 59.500 59.488 0.012 RESID 34 (R): CB 30.100 30.100 29.858 0.242 RESID 34 (R): H 8.680 8.680 8.582 0.098 RESID 35 (V): N 118.500 118.500 120.603 -2.103 RESID 35 (V): HA 3.410 3.410 3.524 -0.114 RESID 35 (V): C 177.600 177.600 177.922 -0.322 RESID 35 (V): CA 67.800 67.800 66.198 1.602 RESID 35 (V): CB 31.300 31.300 31.213 0.087 RESID 35 (V): H 8.500 8.500 7.905 0.595 RESID 36 (L): N 118.300 118.300 118.723 -0.423 RESID 36 (L): HA 3.900 3.900 3.784 0.117 RESID 36 (L): C 179.600 179.600 179.040 0.560 RESID 36 (L): CA 58.000 58.000 58.090 -0.090 RESID 36 (L): CB 41.400 41.400 41.063 0.337 RESID 36 (L): H 7.890 7.890 8.565 -0.675 RESID 37 (G): N 104.900 104.900 104.881 0.019 RESID 37 (G): C 175.700 175.700 175.248 0.452 RESID 37 (G): CA 46.700 46.700 46.598 0.102 RESID 37 (G): H 7.760 7.760 8.042 -0.282 RESID 38 (L): N 120.500 120.500 119.609 0.891 RESID 38 (L): HA 3.590 3.590 3.687 -0.097 RESID 38 (L): C 176.900 176.900 178.380 -1.480 RESID 38 (L): CA 56.500 56.500 56.063 0.437 RESID 38 (L): CB 41.600 41.600 42.253 -0.653 RESID 38 (L): H 7.720 7.720 7.484 0.236 RESID 39 (I): N 108.700 108.700 115.750 -7.050 RESID 39 (I): HA 4.190 4.190 3.996 0.194 RESID 39 (I): C 178.100 178.100 177.109 0.991 RESID 39 (I): CA 62.700 62.700 63.650 -0.950 RESID 39 (I): CB 38.500 38.500 37.900 0.600 RESID 39 (I): H 7.540 7.540 7.037 0.503 RESID 40 (K): N 122.800 122.800 121.842 0.958 RESID 40 (K): HA 4.430 4.430 4.271 0.159 RESID 40 (K): CA 60.700 60.700 60.264 0.436 RESID 40 (K): CB 29.400 29.400 29.449 -0.049 RESID 40 (K): H 7.600 7.600 8.520 -0.920 RESID 41 (P): HA 4.430 4.430 4.330 0.100 RESID 41 (P): C 178.700 178.700 178.766 -0.066 RESID 41 (P): CA 65.500 65.500 65.684 -0.184 RESID 41 (P): CB 31.600 31.600 31.515 0.085 RESID 42 (L): N 114.400 114.400 117.778 -3.378 RESID 42 (L): HA 4.060 4.060 3.988 0.072 RESID 42 (L): C 178.800 178.800 179.074 -0.274 RESID 42 (L): CA 57.100 57.100 57.788 -0.688 RESID 42 (L): CB 40.300 40.300 41.164 -0.864 RESID 42 (L): H 7.200 7.200 7.768 -0.568 RESID 43 (E): N 119.200 119.200 118.588 0.612 RESID 43 (E): HA 3.920 3.920 3.976 -0.056 RESID 43 (E): C 179.100 179.100 178.677 0.423 RESID 43 (E): CA 59.500 59.500 59.574 -0.074 RESID 43 (E): CB 30.100 30.100 29.342 0.758 RESID 43 (E): H 8.120 8.120 8.120 0.000 RESID 44 (M): N 116.500 116.500 115.115 1.385 RESID 44 (M): HA 4.310 4.310 4.262 0.048 RESID 44 (M): C 177.900 177.900 177.097 0.803 RESID 44 (M): CA 57.600 57.600 57.555 0.045 RESID 44 (M): CB 32.500 32.500 33.008 -0.508 RESID 44 (M): H 7.600 7.600 7.577 0.023 RESID 45 (L): N 119.900 119.900 117.533 2.367 RESID 45 (L): HA 4.150 4.150 4.311 -0.161 RESID 45 (L): C 178.000 178.000 178.715 -0.715 RESID 45 (L): CA 56.600 56.600 57.865 -1.265 RESID 45 (L): CB 42.000 42.000 43.210 -1.210 RESID 45 (L): H 7.620 7.620 7.806 -0.186 RESID 46 (Q): N 118.300 118.300 118.388 -0.088 RESID 46 (Q): HA 4.020 4.020 4.151 -0.131 RESID 46 (Q): C 176.500 176.500 178.240 -1.740 RESID 46 (Q): CA 57.700 57.700 58.200 -0.500 RESID 46 (Q): CB 29.500 29.500 27.939 1.561 RESID 46 (Q): H 7.950 7.950 8.689 -0.739 RESID 47 (D): N 119.000 119.000 120.095 -1.095 RESID 47 (D): HA 4.570 4.570 4.386 0.184 RESID 47 (D): C 176.900 176.900 178.521 -1.621 RESID 47 (D): CA 55.300 55.300 56.632 -1.332 RESID 47 (D): CB 41.300 41.300 40.951 0.349 RESID 47 (D): H 7.890 7.890 7.679 0.211 RESID 48 (Q): N 119.500 119.500 117.382 2.118 RESID 48 (Q): HA 4.230 4.230 4.113 0.117 RESID 48 (Q): C 177.200 177.200 176.865 0.335 RESID 48 (Q): CA 56.700 56.700 57.089 -0.389 RESID 48 (Q): CB 29.300 29.300 29.383 -0.083 RESID 48 (Q): H 8.080 8.080 7.729 0.351 RESID 49 (G): N 108.100 108.100 106.584 1.516 RESID 49 (G): C 174.300 174.300 174.401 -0.101 RESID 49 (G): CA 46.000 46.000 44.732 1.268 RESID 49 (G): H 8.270 8.270 7.744 0.526 RESID 50 (K): N 120.200 120.200 122.023 -1.823 RESID 50 (K): HA 4.320 4.320 4.303 0.017 RESID 50 (K): C 176.400 176.400 175.596 0.804 RESID 50 (K): CA 56.500 56.500 54.271 2.229 RESID 50 (K): CB 32.900 32.900 31.807 1.093 RESID 50 (K): H 8.130 8.130 8.204 -0.074 RESID 51 (R): N 121.300 121.300 119.214 2.086 RESID 51 (R): HA 4.460 4.460 4.074 0.386 RESID 51 (R): C 176.100 176.100 174.433 1.667 RESID 51 (R): CA 56.000 56.000 57.038 -1.038 RESID 51 (R): CB 31.200 31.200 30.292 0.908 RESID 51 (R): H 8.260 8.260 7.478 0.782 RESID 52 (S): N 116.900 116.900 118.431 -1.531 RESID 52 (S): HA 4.550 4.550 4.697 -0.147 RESID 52 (S): C 173.900 173.900 173.555 0.345 RESID 52 (S): CA 57.800 57.800 57.747 0.053 RESID 52 (S): CB 64.300 64.300 64.412 -0.112 RESID 52 (S): H 8.150 8.150 8.500 -0.350 RESID 53 (V): N 124.300 124.300 125.252 -0.952 RESID 53 (V): HA 4.290 4.290 4.406 -0.116 RESID 53 (V): CA 60.400 60.400 58.749 1.651 RESID 53 (V): CB 32.500 32.500 32.914 -0.414 RESID 53 (V): H 8.420 8.420 8.102 0.318 RESID 54 (P): HA 4.490 4.490 4.541 -0.051 RESID 54 (P): C 176.600 176.600 176.423 0.177 RESID 54 (P): CA 62.500 62.500 63.055 -0.555 RESID 54 (P): CB 32.600 32.600 30.315 2.285 RESID 55 (S): N 119.500 119.500 118.829 0.671 RESID 55 (S): HA 4.370 4.370 4.410 -0.040 RESID 55 (S): C 175.500 175.500 175.477 0.023 RESID 55 (S): CA 58.200 58.200 57.418 0.782 RESID 55 (S): CB 64.200 64.200 65.025 -0.825 RESID 55 (S): H 8.970 8.970 8.331 0.639 RESID 56 (E): N 123.000 123.000 122.197 0.803 RESID 56 (E): HA 4.140 4.140 4.157 -0.017 RESID 56 (E): C 179.300 179.300 178.447 0.853 RESID 56 (E): CA 59.700 59.700 59.277 0.423 RESID 56 (E): CB 29.200 29.200 29.563 -0.363 RESID 56 (E): H 9.030 9.030 9.000 0.030 RESID 57 (K): N 118.900 118.900 119.829 -0.929 RESID 57 (K): HA 4.000 4.000 4.111 -0.111 RESID 57 (K): C 179.400 179.400 178.686 0.714 RESID 57 (K): CA 59.600 59.600 59.221 0.379 RESID 57 (K): CB 32.700 32.700 32.526 0.173 RESID 57 (K): H 8.150 8.150 8.044 0.106 RESID 58 (L): N 122.800 122.800 120.770 2.030 RESID 58 (L): HA 4.100 4.100 4.056 0.044 RESID 58 (L): C 178.200 178.200 178.065 0.135 RESID 58 (L): CA 58.300 58.300 58.294 0.006 RESID 58 (L): CB 40.500 40.500 41.620 -1.121 RESID 58 (L): H 8.420 8.420 8.375 0.045 RESID 59 (T): N 117.800 117.800 113.022 4.778 RESID 59 (T): HA 3.730 3.730 3.991 -0.261 RESID 59 (T): C 176.800 176.800 176.424 0.376 RESID 59 (T): CA 67.500 67.500 66.642 0.858 RESID 59 (T): CB 68.400 68.400 68.317 0.083 RESID 59 (T): H 8.600 8.600 7.715 0.885 RESID 60 (T): N 118.300 118.300 117.438 0.862 RESID 60 (T): HA 3.980 3.980 4.002 -0.022 RESID 60 (T): C 176.400 176.400 175.847 0.553 RESID 60 (T): CA 66.900 66.900 66.867 0.033 RESID 60 (T): CB 68.400 68.400 68.730 -0.330 RESID 60 (T): H 8.390 8.390 7.567 0.823 RESID 61 (A): N 124.900 124.900 124.728 0.172 RESID 61 (A): HA 4.120 4.120 4.097 0.023 RESID 61 (A): C 180.000 180.000 179.507 0.493 RESID 61 (A): CA 55.800 55.800 55.287 0.513 RESID 61 (A): CB 18.800 18.800 18.372 0.428 RESID 61 (A): H 8.090 8.090 7.711 0.379 RESID 62 (M): N 118.300 118.300 117.653 0.647 RESID 62 (M): HA 4.110 4.110 4.235 -0.125 RESID 62 (M): C 178.300 178.300 178.727 -0.427 RESID 62 (M): CA 59.600 59.600 59.746 -0.146 RESID 62 (M): CB 32.500 32.500 32.230 0.270 RESID 62 (M): H 8.820 8.820 8.581 0.239 RESID 63 (N): N 119.500 119.500 118.554 0.946 RESID 63 (N): HA 4.580 4.580 4.500 0.080 RESID 63 (N): C 179.000 179.000 177.840 1.160 RESID 63 (N): CA 56.300 56.300 56.790 -0.490 RESID 63 (N): CB 37.700 37.700 38.353 -0.653 RESID 63 (N): H 8.320 8.320 8.780 -0.460 RESID 64 (R): N 122.500 122.500 120.402 2.098 RESID 64 (R): HA 4.190 4.190 4.154 0.036 RESID 64 (R): C 179.300 179.300 179.074 0.226 RESID 64 (R): CA 59.700 59.700 59.410 0.290 RESID 64 (R): CB 30.700 30.700 30.067 0.633 RESID 64 (R): H 8.560 8.560 8.063 0.497 RESID 65 (F): N 123.100 123.100 122.364 0.736 RESID 65 (F): HA 4.470 4.470 4.303 0.167 RESID 65 (F): C 176.400 176.400 176.975 -0.575 RESID 65 (F): CA 60.600 60.600 59.509 1.091 RESID 65 (F): CB 39.400 39.400 38.958 0.442 RESID 65 (F): H 8.560 8.560 8.791 -0.231 RESID 66 (K): N 119.800 119.800 119.629 0.171 RESID 66 (K): HA 3.620 3.620 3.803 -0.183 RESID 66 (K): C 177.600 177.600 178.860 -1.260 RESID 66 (K): CA 60.700 60.700 59.686 1.014 RESID 66 (K): CB 32.500 32.500 32.310 0.190 RESID 66 (K): H 8.610 8.610 8.888 -0.278 RESID 67 (A): N 119.000 119.000 121.423 -2.423 RESID 67 (A): HA 4.230 4.230 4.244 -0.014 RESID 67 (A): C 180.400 180.400 179.380 1.020 RESID 67 (A): CA 55.000 55.000 54.567 0.433 RESID 67 (A): CB 18.000 18.000 18.520 -0.520 RESID 67 (A): H 8.000 8.000 8.274 -0.274 RESID 68 (A): N 122.200 122.200 121.845 0.355 RESID 68 (A): HA 4.190 4.190 4.101 0.089 RESID 68 (A): C 179.800 179.800 179.818 -0.018 RESID 68 (A): CA 55.200 55.200 54.851 0.349 RESID 68 (A): CB 17.800 17.800 18.312 -0.512 RESID 68 (A): H 7.950 7.950 8.399 -0.450 RESID 69 (L): N 118.900 118.900 119.255 -0.355 RESID 69 (L): HA 3.850 3.850 3.830 0.020 RESID 69 (L): C 179.200 179.200 178.929 0.271 RESID 69 (L): CA 57.500 57.500 58.285 -0.785 RESID 69 (L): CB 41.400 41.400 41.637 -0.237 RESID 69 (L): H 8.020 8.020 8.379 -0.359 RESID 70 (E): N 120.500 120.500 118.874 1.626 RESID 70 (E): HA 3.940 3.940 3.836 0.104 RESID 70 (E): C 180.500 180.500 179.240 1.260 RESID 70 (E): CA 59.900 59.900 59.635 0.265 RESID 70 (E): CB 29.200 29.200 29.245 -0.045 RESID 70 (E): H 8.590 8.590 7.761 0.829 RESID 71 (E): N 122.200 122.200 118.390 3.810 RESID 71 (E): HA 4.070 4.070 4.074 -0.004 RESID 71 (E): C 179.600 179.600 178.792 0.808 RESID 71 (E): CA 59.400 59.400 59.115 0.285 RESID 71 (E): CB 29.400 29.400 28.560 0.840 RESID 71 (E): H 8.300 8.300 7.720 0.580 RESID 72 (A): N 122.800 122.800 122.994 -0.194 RESID 72 (A): HA 3.890 3.890 4.048 -0.158 RESID 72 (A): C 178.500 178.500 179.907 -1.407 RESID 72 (A): CA 55.700 55.700 55.149 0.551 RESID 72 (A): CB 17.200 17.200 18.043 -0.843 RESID 72 (A): H 8.330 8.330 7.967 0.363 RESID 73 (N): N 115.700 115.700 117.171 -1.471 RESID 73 (N): HA 4.450 4.450 4.362 0.088 RESID 73 (N): C 177.600 177.600 177.939 -0.339 RESID 73 (N): CA 56.300 56.300 55.739 0.561 RESID 73 (N): CB 38.900 38.900 38.226 0.674 RESID 73 (N): H 8.460 8.460 8.600 -0.140 RESID 74 (G): N 105.500 105.500 107.641 -2.141 RESID 74 (G): C 177.100 177.100 175.811 1.289 RESID 74 (G): CA 47.000 47.000 46.818 0.182 RESID 74 (G): H 8.070 8.070 8.430 -0.360 RESID 75 (E): N 123.500 123.500 123.100 0.400 RESID 75 (E): HA 4.110 4.110 3.842 0.268 RESID 75 (E): C 178.500 178.500 179.055 -0.555 RESID 75 (E): CA 58.700 58.700 58.704 -0.004 RESID 75 (E): CB 29.900 29.900 28.950 0.950 RESID 75 (E): H 8.110 8.110 8.376 -0.266 RESID 76 (I): N 120.300 120.300 119.939 0.361 RESID 76 (I): HA 3.820 3.820 3.915 -0.095 RESID 76 (I): C 178.300 178.300 178.081 0.219 RESID 76 (I): CA 65.500 65.500 65.330 0.170 RESID 76 (I): CB 37.900 37.900 37.815 0.085 RESID 76 (I): H 8.330 8.330 8.611 -0.281 RESID 77 (E): N 119.400 119.400 121.425 -2.025 RESID 77 (E): HA 3.920 3.920 4.100 -0.180 RESID 77 (E): C 180.200 180.200 179.229 0.971 RESID 77 (E): CA 59.700 59.700 59.054 0.646 RESID 77 (E): CB 29.300 29.300 29.596 -0.297 RESID 77 (E): H 7.860 7.860 7.963 -0.103 RESID 78 (K): N 121.600 121.600 119.382 2.218 RESID 78 (K): HA 3.900 3.900 4.036 -0.136 RESID 78 (K): C 179.200 179.200 177.894 1.306 RESID 78 (K): CA 59.900 59.900 58.497 1.403 RESID 78 (K): CB 32.300 32.300 32.197 0.103 RESID 78 (K): H 7.760 7.760 8.331 -0.571 RESID 79 (F): N 115.900 115.900 115.409 0.491 RESID 79 (F): HA 4.680 4.680 4.577 0.103 RESID 79 (F): C 174.100 174.100 176.138 -2.038 RESID 79 (F): CA 58.200 58.200 57.536 0.664 RESID 79 (F): CB 36.900 36.900 39.039 -2.139 RESID 79 (F): H 8.170 8.170 7.565 0.605 RESID 80 (S): N 113.300 113.300 114.036 -0.736 RESID 80 (S): HA 4.500 4.500 4.235 0.265 RESID 80 (S): C 173.700 173.700 174.218 -0.518 RESID 80 (S): CA 60.500 60.500 61.002 -0.502 RESID 80 (S): CB 63.400 63.400 63.596 -0.196 RESID 80 (S): H 7.700 7.700 7.440 0.260 RESID 81 (N): N 119.500 119.500 119.546 -0.046 RESID 81 (N): HA 4.970 4.970 4.710 0.260 RESID 81 (N): CA 52.100 52.100 53.391 -1.291 RESID 81 (N): CB 40.300 40.300 38.969 1.331 RESID 81 (N): H 7.290 7.290 7.845 -0.555 RESID 82 (R): N 127.400 127.400 126.629 0.771 RESID 82 (R): HA 3.590 3.590 2.810 0.780 RESID 82 (R): C 177.700 177.700 177.236 0.464 RESID 82 (R): CA 59.800 59.800 59.498 0.302 RESID 82 (R): CB 30.100 30.100 29.092 1.008 RESID 82 (R): H 9.050 9.050 8.595 0.455 RESID 83 (S): N 114.600 114.600 114.337 0.263 RESID 83 (S): HA 3.930 3.930 4.191 -0.261 RESID 83 (S): C 177.100 177.100 176.730 0.370 RESID 83 (S): CA 62.200 62.200 61.665 0.535 RESID 83 (S): CB 62.000 62.000 62.441 -0.442 RESID 83 (S): H 8.390 8.390 8.472 -0.082 RESID 84 (N): N 119.700 119.700 120.108 -0.408 RESID 84 (N): HA 4.600 4.600 4.625 -0.025 RESID 84 (N): C 179.100 179.100 177.742 1.358 RESID 84 (N): CA 55.400 55.400 55.831 -0.431 RESID 84 (N): CB 37.600 37.600 38.535 -0.935 RESID 84 (N): H 7.980 7.980 7.799 0.181 RESID 85 (I): N 122.100 122.100 121.236 0.864 RESID 85 (I): HA 3.820 3.820 4.016 -0.196 RESID 85 (I): C 176.900 176.900 177.547 -0.647 RESID 85 (I): CA 64.700 64.700 65.036 -0.336 RESID 85 (I): CB 37.400 37.400 36.986 0.414 RESID 85 (I): H 7.760 7.760 7.716 0.044 RESID 86 (C): N 119.200 119.200 117.480 1.720 RESID 86 (C): HA 3.940 3.940 3.600 0.340 RESID 86 (C): C 177.400 177.400 176.814 0.586 RESID 86 (C): CA 63.800 63.800 62.313 1.487 RESID 86 (C): CB 26.900 26.900 26.097 0.803 RESID 86 (C): H 8.330 8.330 8.072 0.258 RESID 87 (R): N 119.200 119.200 120.927 -1.727 RESID 87 (R): HA 4.020 4.020 4.205 -0.185 RESID 87 (R): C 178.500 178.500 178.177 0.323 RESID 87 (R): CA 59.500 59.500 58.366 1.134 RESID 87 (R): CB 30.300 30.300 29.485 0.815 RESID 87 (R): H 7.900 7.900 7.656 0.244 RESID 88 (F): N 120.300 120.300 121.811 -1.511 RESID 88 (F): HA 4.220 4.220 4.527 -0.307 RESID 88 (F): C 177.200 177.200 176.276 0.924 RESID 88 (F): CA 61.500 61.500 59.791 1.709 RESID 88 (F): CB 39.800 39.800 39.799 0.001 RESID 88 (F): H 7.760 7.760 8.094 -0.334 RESID 89 (L): N 117.900 117.900 120.161 -2.261 RESID 89 (L): HA 3.640 3.640 2.912 0.728 RESID 89 (L): C 178.700 178.700 178.737 -0.037 RESID 89 (L): CA 57.400 57.400 57.718 -0.318 RESID 89 (L): CB 41.600 41.600 40.889 0.711 RESID 89 (L): H 8.590 8.590 8.313 0.277 RESID 90 (T): N 112.000 112.000 112.425 -0.425 RESID 90 (T): HA 3.980 3.980 4.031 -0.051 RESID 90 (T): C 174.900 174.900 175.690 -0.790 RESID 90 (T): CA 65.200 65.200 65.483 -0.283 RESID 90 (T): CB 69.300 69.300 68.789 0.511 RESID 90 (T): H 7.690 7.690 7.577 0.113 RESID 91 (A): N 122.400 122.400 120.884 1.516 RESID 91 (A): HA 4.270 4.270 4.258 0.012 RESID 91 (A): C 177.500 177.500 177.698 -0.198 RESID 91 (A): CA 53.000 53.000 53.001 -0.001 RESID 91 (A): CB 20.000 20.000 19.070 0.930 RESID 91 (A): H 7.220 7.220 7.559 -0.339 RESID 92 (S): N 112.900 112.900 111.942 0.958 RESID 92 (S): HA 4.130 4.130 4.178 -0.048 RESID 92 (S): CA 57.600 57.600 59.033 -1.433 RESID 92 (S): CB 64.000 64.000 61.004 2.996 RESID 92 (S): H 7.510 7.510 8.059 -0.549 RESID 93 (Q): N 125.700 125.700 122.873 2.827 RESID 93 (Q): HA 4.200 4.200 4.201 -0.001 RESID 93 (Q): C 176.700 176.700 176.313 0.387 RESID 93 (Q): CA 57.700 57.700 59.060 -1.360 RESID 93 (Q): CB 29.000 29.000 29.590 -0.591 RESID 93 (Q): H 8.710 8.710 8.355 0.355 RESID 94 (D): N 116.400 116.400 114.562 1.838 RESID 94 (D): HA 4.560 4.560 4.749 -0.189 RESID 94 (D): CA 54.000 54.000 54.338 -0.338 RESID 94 (D): CB 41.700 41.700 41.279 0.421 RESID 94 (D): H 7.800 7.800 8.401 -0.601 RESID 95 (K): N 114.300 114.300 117.355 -3.055 RESID 95 (K): H 8.290 8.290 8.760 -0.470 RESID 96 (I): HA 4.320 4.320 4.455 -0.135 RESID 96 (I): C 177.000 177.000 176.895 0.105 RESID 96 (I): CA 60.800 60.800 59.842 0.958 RESID 96 (I): CB 38.100 38.100 40.872 -2.772 RESID 97 (L): N 131.100 131.100 128.439 2.661 RESID 97 (L): HA 3.120 3.120 3.616 -0.496 RESID 97 (L): C 177.200 177.200 177.427 -0.227 RESID 97 (L): CA 58.000 58.000 58.752 -0.752 RESID 97 (L): CB 42.900 42.900 41.959 0.941 RESID 97 (L): H 8.620 8.620 9.026 -0.406 RESID 98 (F): N 113.600 113.600 111.447 2.153 RESID 98 (F): HA 5.100 5.100 4.890 0.210 RESID 98 (F): C 175.400 175.400 175.080 0.320 RESID 98 (F): CA 55.700 55.700 54.608 1.092 RESID 98 (F): CB 37.600 37.600 37.324 0.276 RESID 98 (F): H 8.450 8.450 8.081 0.369 RESID 99 (K): N 119.500 119.500 123.918 -4.418 RESID 99 (K): HA 3.880 3.880 3.923 -0.043 RESID 99 (K): C 178.900 178.900 177.749 1.151 RESID 99 (K): CA 61.100 61.100 60.047 1.053 RESID 99 (K): CB 33.500 33.500 32.776 0.724 RESID 99 (K): H 6.790 6.790 7.381 -0.591 RESID 100 (D): N 117.800 117.800 119.525 -1.725 RESID 100 (D): HA 4.610 4.610 4.397 0.213 RESID 100 (D): C 179.000 179.000 178.238 0.762 RESID 100 (D): CA 57.800 57.800 57.596 0.204 RESID 100 (D): CB 40.400 40.400 40.274 0.126 RESID 100 (D): H 8.520 8.520 8.625 -0.105 RESID 101 (V): N 122.600 122.600 119.138 3.462 RESID 101 (V): HA 3.860 3.860 3.849 0.011 RESID 101 (V): C 177.100 177.100 178.049 -0.949 RESID 101 (V): CA 65.700 65.700 66.727 -1.027 RESID 101 (V): CB 32.300 32.300 31.880 0.420 RESID 101 (V): H 8.210 8.210 7.978 0.232 RESID 102 (N): N 121.000 121.000 117.853 3.147 RESID 102 (N): HA 4.560 4.560 4.877 -0.317 RESID 102 (N): C 178.500 178.500 177.817 0.683 RESID 102 (N): CA 56.200 56.200 56.340 -0.140 RESID 102 (N): CB 37.900 37.900 37.931 -0.031 RESID 102 (N): H 9.060 9.060 8.462 0.598 RESID 103 (R): N 120.700 120.700 119.497 1.203 RESID 103 (R): HA 4.160 4.160 4.267 -0.107 RESID 103 (R): C 177.900 177.900 178.023 -0.123 RESID 103 (R): CA 59.100 59.100 58.572 0.528 RESID 103 (R): CB 29.900 29.900 30.555 -0.655 RESID 103 (R): H 7.640 7.640 8.104 -0.464 RESID 104 (K): N 119.700 119.700 120.654 -0.954 RESID 104 (K): HA 4.190 4.190 4.290 -0.100 RESID 104 (K): C 179.300 179.300 178.782 0.518 RESID 104 (K): CA 60.100 60.100 59.383 0.717 RESID 104 (K): CB 32.500 32.500 32.478 0.022 RESID 104 (K): H 7.960 7.960 8.146 -0.186 RESID 105 (L): N 118.200 118.200 121.497 -3.297 RESID 105 (L): HA 4.040 4.040 4.205 -0.165 RESID 105 (L): C 178.400 178.400 178.718 -0.318 RESID 105 (L): CA 58.500 58.500 58.255 0.245 RESID 105 (L): CB 42.500 42.500 41.957 0.543 RESID 105 (L): H 8.990 8.990 9.037 -0.048 RESID 106 (S): N 111.700 111.700 114.415 -2.715 RESID 106 (S): HA 3.870 3.870 4.452 -0.582 RESID 106 (S): C 177.500 177.500 176.864 0.636 RESID 106 (S): CA 61.400 61.400 62.109 -0.709 RESID 106 (S): CB 62.600 62.600 62.476 0.124 RESID 106 (S): H 7.980 7.980 7.886 0.094 RESID 107 (D): N 122.000 122.000 122.621 -0.621 RESID 107 (D): HA 4.440 4.440 4.358 0.082 RESID 107 (D): C 179.700 179.700 178.845 0.855 RESID 107 (D): CA 57.900 57.900 57.591 0.309 RESID 107 (D): CB 40.600 40.600 40.721 -0.121 RESID 107 (D): H 8.500 8.500 7.716 0.784 RESID 108 (V): N 119.200 119.200 118.860 0.340 RESID 108 (V): HA 4.010 4.010 3.735 0.275 RESID 108 (V): C 178.400 178.400 177.744 0.656 RESID 108 (V): CA 65.600 65.600 66.635 -1.035 RESID 108 (V): CB 31.500 31.500 30.985 0.515 RESID 108 (V): H 8.830 8.830 7.877 0.953 RESID 109 (W): N 121.900 121.900 121.870 0.030 RESID 109 (W): HA 4.270 4.270 3.956 0.314 RESID 109 (W): C 178.000 178.000 177.798 0.202 RESID 109 (W): CA 60.100 60.100 60.053 0.047 RESID 109 (W): CB 29.700 29.700 29.388 0.312 RESID 109 (W): H 8.710 8.710 7.927 0.783 RESID 110 (K): N 119.500 119.500 118.656 0.844 RESID 110 (K): HA 3.630 3.630 3.726 -0.096 RESID 110 (K): C 178.000 178.000 179.135 -1.135 RESID 110 (K): CA 60.500 60.500 59.779 0.721 RESID 110 (K): CB 32.200 32.200 32.062 0.138 RESID 110 (K): H 8.010 8.010 7.774 0.236 RESID 111 (E): N 116.700 116.700 118.084 -1.384 RESID 111 (E): HA 4.010 4.010 4.117 -0.107 RESID 111 (E): C 178.400 178.400 178.556 -0.156 RESID 111 (E): CA 58.800 58.800 58.123 0.677 RESID 111 (E): CB 30.400 30.400 30.078 0.322 RESID 111 (E): H 7.000 7.000 7.736 -0.736 RESID 112 (L): N 119.000 119.000 121.567 -2.567 RESID 112 (L): HA 3.740 3.740 4.151 -0.411 RESID 112 (L): C 177.600 177.600 177.524 0.076 RESID 112 (L): CA 57.800 57.800 57.129 0.671 RESID 112 (L): CB 42.200 42.200 42.098 0.102 RESID 112 (L): H 8.380 8.380 8.225 0.155 RESID 113 (S): N 113.100 113.100 114.823 -1.723 RESID 113 (S): HA 3.190 3.190 3.402 -0.212 RESID 113 (S): C 176.300 176.300 175.914 0.386 RESID 113 (S): CA 61.600 61.600 60.847 0.753 RESID 113 (S): CB 61.800 61.800 61.919 -0.119 RESID 113 (S): H 8.490 8.490 8.023 0.467 RESID 114 (L): N 121.500 121.500 121.102 0.398 RESID 114 (L): HA 4.020 4.020 4.061 -0.041 RESID 114 (L): C 179.100 179.100 177.368 1.732 RESID 114 (L): CA 58.000 58.000 57.041 0.959 RESID 114 (L): CB 41.800 41.800 40.641 1.159 RESID 114 (L): H 6.810 6.810 7.129 -0.319 RESID 115 (L): N 118.200 118.200 118.629 -0.429 RESID 115 (L): HA 4.060 4.060 4.029 0.031 RESID 115 (L): C 179.600 179.600 178.906 0.694 RESID 115 (L): CA 57.700 57.700 57.074 0.626 RESID 115 (L): CB 43.100 43.100 42.073 1.027 RESID 115 (L): H 7.270 7.270 7.059 0.211 RESID 116 (L): N 118.700 118.700 120.264 -1.564 RESID 116 (L): HA 3.850 3.850 3.761 0.088 RESID 116 (L): C 179.300 179.300 178.936 0.364 RESID 116 (L): CA 57.600 57.600 58.337 -0.737 RESID 116 (L): CB 41.400 41.400 41.669 -0.269 RESID 116 (L): H 8.440 8.440 8.292 0.148 RESID 117 (Q): N 119.500 119.500 116.159 3.341 RESID 117 (Q): HA 4.340 4.340 4.297 0.043 RESID 117 (Q): C 178.200 178.200 178.273 -0.073 RESID 117 (Q): CA 58.800 58.800 58.361 0.439 RESID 117 (Q): CB 28.800 28.800 28.144 0.656 RESID 117 (Q): H 8.030 8.030 8.085 -0.055 RESID 118 (V): N 117.600 117.600 120.320 -2.720 RESID 118 (V): HA 3.840 3.840 3.814 0.026 RESID 118 (V): C 177.900 177.900 177.384 0.516 RESID 118 (V): CA 65.400 65.400 65.151 0.249 RESID 118 (V): CB 32.900 32.900 31.441 1.460 RESID 118 (V): H 8.110 8.110 7.779 0.331 RESID 119 (E): N 116.900 116.900 117.346 -0.446 RESID 119 (E): HA 4.310 4.310 4.140 0.170 RESID 119 (E): C 177.700 177.700 179.056 -1.356 RESID 119 (E): CA 58.400 58.400 58.708 -0.308 RESID 119 (E): CB 30.700 30.700 29.797 0.903 RESID 119 (E): H 8.620 8.620 8.365 0.255 RESID 120 (Q): N 113.300 113.300 116.719 -3.419 RESID 120 (Q): HA 4.450 4.450 4.353 0.097 RESID 120 (Q): C 174.700 174.700 176.479 -1.779 RESID 120 (Q): CA 54.500 54.500 55.876 -1.375 RESID 120 (Q): CB 28.600 28.600 29.696 -1.096 RESID 120 (Q): H 7.350 7.350 8.219 -0.869 RESID 121 (R): N 114.800 114.800 114.586 0.214 RESID 121 (R): HA 4.120 4.120 4.160 -0.040 RESID 121 (R): C 175.600 175.600 175.655 -0.055 RESID 121 (R): CA 56.600 56.600 56.974 -0.374 RESID 121 (R): CB 27.700 27.700 27.562 0.138 RESID 121 (R): H 7.410 7.410 7.629 -0.219 RESID 122 (M): N 120.300 120.300 117.727 2.573 RESID 122 (M): HA 4.600 4.600 4.854 -0.254 RESID 122 (M): CA 53.700 53.700 53.379 0.321 RESID 122 (M): CB 34.700 34.700 32.835 1.865 RESID 122 (M): H 7.760 7.760 7.515 0.245 RESID 123 (P): HA 4.480 4.480 4.464 0.016 RESID 123 (P): C 176.300 176.300 175.925 0.375 RESID 123 (P): CA 62.800 62.800 63.070 -0.270 RESID 123 (P): CB 31.300 31.300 31.587 -0.287 RESID 124 (V): N 120.000 120.000 122.799 -2.799 RESID 124 (V): HA 4.080 4.080 4.416 -0.336 RESID 124 (V): C 175.800 175.800 175.104 0.696 RESID 124 (V): CA 61.700 61.700 61.247 0.453 RESID 124 (V): CB 33.100 33.100 33.640 -0.540 RESID 124 (V): H 8.080 8.080 8.272 -0.192 RESID 125 (S): N 121.200 121.200 119.058 2.142 RESID 125 (S): HA 4.800 4.800 4.950 -0.150 RESID 125 (S): CA 56.200 56.200 55.792 0.408 RESID 125 (S): CB 63.700 63.700 64.349 -0.649 RESID 125 (S): H 8.380 8.380 8.301 0.079 RESID 126 (P): HA 4.480 4.480 4.427 0.053 RESID 126 (P): C 177.100 177.100 177.081 0.019 RESID 126 (P): CA 63.400 63.400 63.956 -0.556 RESID 126 (P): CB 31.900 31.900 29.984 1.916 RESID 127 (I): N 119.900 119.900 120.716 -0.816 RESID 127 (I): HA 4.140 4.140 3.973 0.167 RESID 127 (I): C 176.300 176.300 176.594 -0.294 RESID 127 (I): CA 61.300 61.300 64.187 -2.887 RESID 127 (I): CB 38.800 38.800 36.864 1.936 RESID 127 (I): H 8.050 8.050 9.048 -0.998 RESID 128 (S): N 119.000 119.000 113.868 5.132 RESID 128 (S): HA 4.400 4.400 4.138 0.262 RESID 128 (S): C 174.600 174.600 173.364 1.236 RESID 128 (S): CA 58.300 58.300 59.125 -0.825 RESID 128 (S): CB 63.600 63.600 62.321 1.279 RESID 128 (S): H 8.230 8.230 8.636 -0.406 RESID 129 (Q): N 122.600 122.600 116.691 5.909 RESID 129 (Q): HA 4.230 4.230 4.599 -0.369 RESID 129 (Q): C 176.200 176.200 175.760 0.440 RESID 129 (Q): CA 56.300 56.300 55.053 1.247 RESID 129 (Q): CB 29.100 29.100 29.930 -0.830 RESID 129 (Q): H 8.340 8.340 8.146 0.194 RESID 130 (G): N 109.200 109.200 108.571 0.629 RESID 130 (G): C 175.100 175.100 174.441 0.659 RESID 130 (G): CA 45.200 45.200 45.502 -0.302 RESID 130 (G): H 8.150 8.150 8.406 -0.256 RESID 131 (A): N 124.700 124.700 125.143 -0.443 RESID 131 (A): HA 4.230 4.230 3.075 1.155 RESID 131 (A): C 178.700 178.700 177.384 1.316 RESID 131 (A): CA 53.800 53.800 51.823 1.977 RESID 131 (A): CB 18.900 18.900 18.165 0.735 RESID 131 (A): H 8.070 8.070 8.380 -0.310 RESID 132 (S): N 113.200 113.200 115.214 -2.014 RESID 132 (S): HA 4.580 4.580 4.495 0.085 RESID 132 (S): C 175.700 175.700 175.619 0.081 RESID 132 (S): CA 58.500 58.500 58.443 0.057 RESID 132 (S): CB 63.800 63.800 62.476 1.324 RESID 132 (S): H 8.340 8.340 8.165 0.175 RESID 133 (W): N 122.800 122.800 122.960 -0.160 RESID 133 (W): HA 4.530 4.530 4.379 0.151 RESID 133 (W): C 178.200 178.200 178.269 -0.069 RESID 133 (W): CA 58.900 58.900 59.396 -0.496 RESID 133 (W): CB 29.200 29.200 27.454 1.746 RESID 133 (W): H 8.380 8.380 7.266 1.114 RESID 134 (A): N 120.600 120.600 119.915 0.685 RESID 134 (A): HA 4.250 4.250 3.891 0.359 RESID 134 (A): C 180.700 180.700 180.075 0.625 RESID 134 (A): CA 55.700 55.700 55.107 0.593 RESID 134 (A): CB 18.000 18.000 17.898 0.102 RESID 134 (A): H 8.420 8.420 8.530 -0.110 RESID 135 (Q): N 118.900 118.900 118.412 0.488 RESID 135 (Q): HA 4.100 4.100 4.006 0.094 RESID 135 (Q): C 179.200 179.200 178.946 0.254 RESID 135 (Q): CA 59.000 59.000 59.320 -0.320 RESID 135 (Q): CB 28.500 28.500 28.750 -0.250 RESID 135 (Q): H 7.860 7.860 7.794 0.066 RESID 136 (E): N 120.900 120.900 119.011 1.889 RESID 136 (E): HA 3.820 3.820 4.142 -0.322 RESID 136 (E): C 177.800 177.800 179.139 -1.339 RESID 136 (E): CA 59.000 59.000 58.864 0.136 RESID 136 (E): CB 30.000 30.000 29.492 0.508 RESID 136 (E): H 7.720 7.720 7.935 -0.215 RESID 137 (D): N 118.200 118.200 121.020 -2.820 RESID 137 (D): HA 4.460 4.460 4.338 0.122 RESID 137 (D): C 178.100 178.100 178.356 -0.256 RESID 137 (D): CA 57.200 57.200 57.943 -0.743 RESID 137 (D): CB 40.100 40.100 40.485 -0.385 RESID 137 (D): H 8.800 8.800 8.509 0.291 RESID 138 (Q): N 116.900 116.900 118.600 -1.700 RESID 138 (Q): HA 3.880 3.880 4.050 -0.170 RESID 138 (Q): C 178.400 178.400 178.178 0.222 RESID 138 (Q): CA 58.900 58.900 58.544 0.356 RESID 138 (Q): CB 28.700 28.700 28.553 0.147 RESID 138 (Q): H 7.510 7.510 7.923 -0.413 RESID 139 (Q): N 119.500 119.500 119.357 0.143 RESID 139 (Q): HA 4.110 4.110 4.015 0.095 RESID 139 (Q): C 178.900 178.900 178.778 0.122 RESID 139 (Q): CA 58.900 58.900 58.773 0.127 RESID 139 (Q): CB 28.600 28.600 28.210 0.390 RESID 139 (Q): H 7.520 7.520 7.723 -0.203 RESID 140 (D): N 121.700 121.700 118.637 3.063 RESID 140 (D): HA 4.020 4.020 4.583 -0.563 RESID 140 (D): C 177.700 177.700 177.914 -0.214 RESID 140 (D): CA 57.300 57.300 56.321 0.979 RESID 140 (D): CB 40.700 40.700 41.435 -0.736 RESID 140 (D): H 9.130 9.130 8.204 0.926 RESID 141 (A): N 121.000 121.000 123.827 -2.827 RESID 141 (A): HA 4.250 4.250 4.124 0.126 RESID 141 (A): C 180.800 180.800 179.327 1.473 RESID 141 (A): CA 55.400 55.400 55.479 -0.079 RESID 141 (A): CB 19.500 19.500 18.544 0.956 RESID 141 (A): H 8.720 8.720 7.885 0.835 RESID 142 (D): N 119.100 119.100 117.900 1.200 RESID 142 (D): HA 4.430 4.430 4.334 0.096 RESID 142 (D): C 178.600 178.600 178.824 -0.224 RESID 142 (D): CA 57.600 57.600 57.937 -0.337 RESID 142 (D): CB 41.300 41.300 40.724 0.576 RESID 142 (D): H 7.850 7.850 8.794 -0.944 RESID 143 (E): N 119.500 119.500 118.135 1.365 RESID 143 (E): HA 4.030 4.030 4.174 -0.144 RESID 143 (E): C 180.100 180.100 178.807 1.293 RESID 143 (E): CA 59.700 59.700 59.294 0.406 RESID 143 (E): CB 29.600 29.600 29.671 -0.071 RESID 143 (E): H 7.860 7.860 7.682 0.178 RESID 144 (D): N 121.000 121.000 120.918 0.082 RESID 144 (D): HA 4.650 4.650 4.380 0.270 RESID 144 (D): C 179.500 179.500 178.516 0.984 RESID 144 (D): CA 57.500 57.500 57.904 -0.404 RESID 144 (D): CB 41.100 41.100 41.033 0.067 RESID 144 (D): H 8.840 8.840 8.380 0.460 RESID 145 (R): N 121.400 121.400 118.526 2.874 RESID 145 (R): HA 4.130 4.130 4.358 -0.228 RESID 145 (R): C 178.700 178.700 179.058 -0.358 RESID 145 (R): CA 59.500 59.500 59.330 0.170 RESID 145 (R): CB 29.600 29.600 29.741 -0.141 RESID 145 (R): H 8.510 8.510 8.381 0.129 RESID 146 (R): N 119.400 119.400 119.292 0.108 RESID 146 (R): HA 4.110 4.110 4.117 -0.007 RESID 146 (R): C 178.400 178.400 178.288 0.112 RESID 146 (R): CA 59.400 59.400 58.630 0.770 RESID 146 (R): CB 30.200 30.200 29.443 0.757 RESID 146 (R): H 7.680 7.680 7.823 -0.143 RESID 147 (A): N 120.300 120.300 123.893 -3.593 RESID 147 (A): HA 4.310 4.310 4.086 0.224 RESID 147 (A): C 179.500 179.500 179.591 -0.091 RESID 147 (A): CA 54.100 54.100 54.969 -0.870 RESID 147 (A): CB 19.100 19.100 18.666 0.434 RESID 147 (A): H 7.840 7.840 8.265 -0.425 RESID 148 (F): N 119.900 119.900 117.078 2.822 RESID 148 (F): HA 4.390 4.390 4.400 -0.010 RESID 148 (F): C 176.900 176.900 177.346 -0.446 RESID 148 (F): CA 60.500 60.500 58.873 1.627 RESID 148 (F): CB 39.700 39.700 38.585 1.115 RESID 148 (F): H 8.210 8.210 8.165 0.045 RESID 149 (Q): N 118.500 118.500 120.800 -2.300 RESID 149 (Q): HA 4.130 4.130 3.407 0.723 RESID 149 (Q): C 176.400 176.400 176.681 -0.281 RESID 149 (Q): CA 56.900 56.900 57.877 -0.977 RESID 149 (Q): CB 28.900 28.900 29.385 -0.485 RESID 149 (Q): H 7.960 7.960 7.658 0.302 RESID 150 (M): N 118.000 118.000 111.602 6.398 RESID 150 (M): HA 4.360 4.360 4.665 -0.305 RESID 150 (M): C 176.300 176.300 174.838 1.462 RESID 150 (M): CA 56.000 56.000 55.238 0.762 RESID 150 (M): CB 32.800 32.800 34.615 -1.815 RESID 150 (M): H 7.760 7.760 7.612 0.148 RESID 151 (L): N 121.200 121.200 122.800 -1.600 RESID 151 (L): HA 4.270 4.270 4.534 -0.264 RESID 151 (L): C 177.100 177.100 175.415 1.685 RESID 151 (L): CA 55.400 55.400 54.695 0.705 RESID 151 (L): CB 42.300 42.300 43.126 -0.826 RESID 151 (L): H 7.690 7.690 7.874 -0.184 RESID 152 (R): N 121.800 121.800 121.153 0.647 RESID 152 (R): HA 4.240 4.240 4.298 -0.058 RESID 152 (R): C 176.000 176.000 177.017 -1.017 RESID 152 (R): CA 56.200 56.200 56.725 -0.525 RESID 152 (R): CB 30.900 30.900 30.543 0.357 RESID 152 (R): H 8.120 8.120 8.239 -0.119 RESID 153 (R): N 123.100 123.100 120.728 2.372 RESID 153 (R): HA 4.360 4.360 4.061 0.299 RESID 153 (R): C 174.900 174.900 175.362 -0.462 RESID 153 (R): CA 56.000 56.000 56.632 -0.632 RESID 153 (R): CB 31.000 31.000 29.539 1.461 RESID 153 (R): H 8.380 8.380 8.795 -0.415 N HA C CA CB H RESID 3 (N): 1.373 -0.060 1.080 0.989 0.913 -0.731 RESID 4 (L): -2.785 0.039 -0.498 -0.252 0.212 0.348 RESID 5 (K): 2.615 -0.120 0.161 1.705 0.301 0.095 RESID 6 (H): -1.187 -0.068 0.577 -0.207 0.501 -0.029 RESID 7 (I): -0.995 -0.071 -0.898 0.406 0.660 -0.374 RESID 8 (I): 0.609 0.097 -0.089 -0.046 1.046 -0.480 RESID 9 (T): 1.098 -0.070 -0.049 0.715 0.018 0.658 RESID 10 (L): 0.734 -0.062 0.507 1.111 1.107 0.428 RESID 11 (G): 0.623 ----- -1.410 0.391 ----- 0.091 RESID 12 (Q): 0.124 -0.387 1.011 1.740 -0.549 0.618 RESID 13 (V): 0.733 0.001 0.591 0.320 0.678 0.468 RESID 14 (I): 1.868 -0.237 -0.551 0.568 0.734 -0.096 RESID 15 (H): 0.555 -0.559 -0.845 2.276 -0.254 0.684 RESID 16 (K): -1.524 -0.002 0.402 0.398 0.280 -0.277 RESID 17 (R): -2.020 -0.057 2.062 -0.381 0.384 -0.476 RESID 18 (C): 3.536 -0.264 0.848 4.902 0.078 0.966 RESID 19 (E): -0.773 -0.262 -0.428 -0.405 0.622 -0.026 RESID 20 (E): -0.254 -0.061 -0.204 -0.372 0.307 -0.371 RESID 21 (M): 1.139 0.040 1.393 0.109 0.543 -0.795 RESID 22 (K): -3.598 -0.497 -0.427 1.992 -0.195 -0.048 RESID 23 (Y): -2.011 0.292 -1.661 -3.199 0.404 -0.246 RESID 24 (C): -3.804 -0.410 -1.040 0.805 -0.243 -0.516 RESID 25 (K): -3.985 -0.257 1.230 1.014 1.024 -0.500 RESID 26 (K): 2.040 0.089 1.552 -0.748 -1.363 2.036 RESID 27 (Q): 2.132 -0.365 1.775 0.394 2.814 2.076 RESID 28 (C): -0.070 0.347 -0.903 0.426 0.086 -0.022 RESID 29 (R): 0.048 -0.077 0.031 -0.361 -0.658 0.158 RESID 30 (R): 0.653 -0.054 -0.424 -1.460 -0.899 0.299 RESID 31 (L): -0.086 0.465 0.396 0.691 -0.062 -0.445 RESID 32 (G): -0.651 ----- -0.366 1.254 ----- 0.168 RESID 33 (H): -1.764 0.055 1.322 -0.558 0.453 -0.192 RESID 34 (R): 2.973 -0.105 1.079 0.012 0.242 0.098 RESID 35 (V): -2.103 -0.114 -0.322 1.602 0.087 0.595 RESID 36 (L): -0.423 0.117 0.560 -0.090 0.337 -0.675 RESID 37 (G): 0.019 ----- 0.452 0.102 ----- -0.282 RESID 38 (L): 0.891 -0.097 -1.480 0.437 -0.653 0.236 RESID 39 (I): -7.050 0.194 0.991 -0.950 0.600 0.503 RESID 40 (K): 0.958 0.159 ----- 0.436 -0.049 -0.920 RESID 41 (P): ----- 0.100 -0.066 -0.184 0.085 ----- RESID 42 (L): -3.378 0.072 -0.274 -0.688 -0.864 -0.568 RESID 43 (E): 0.612 -0.056 0.423 -0.074 0.758 0.000 RESID 44 (M): 1.385 0.048 0.803 0.045 -0.508 0.023 RESID 45 (L): 2.367 -0.161 -0.715 -1.265 -1.210 -0.186 RESID 46 (Q): -0.088 -0.131 -1.740 -0.500 1.561 -0.739 RESID 47 (D): -1.095 0.184 -1.621 -1.332 0.349 0.211 RESID 48 (Q): 2.118 0.117 0.335 -0.389 -0.083 0.351 RESID 49 (G): 1.516 ----- -0.101 1.268 ----- 0.526 RESID 50 (K): -1.823 0.017 0.804 2.229 1.093 -0.074 RESID 51 (R): 2.086 0.386 1.667 -1.038 0.908 0.782 RESID 52 (S): -1.531 -0.147 0.345 0.053 -0.112 -0.350 RESID 53 (V): -0.952 -0.116 ----- 1.651 -0.414 0.318 RESID 54 (P): ----- -0.051 0.177 -0.555 2.285 ----- RESID 55 (S): 0.671 -0.040 0.023 0.782 -0.825 0.639 RESID 56 (E): 0.803 -0.017 0.853 0.423 -0.363 0.030 RESID 57 (K): -0.929 -0.111 0.714 0.379 0.173 0.106 RESID 58 (L): 2.030 0.044 0.135 0.006 -1.121 0.045 RESID 59 (T): 4.778 -0.261 0.376 0.858 0.083 0.885 RESID 60 (T): 0.862 -0.022 0.553 0.033 -0.330 0.823 RESID 61 (A): 0.172 0.023 0.493 0.513 0.428 0.379 RESID 62 (M): 0.647 -0.125 -0.427 -0.146 0.270 0.239 RESID 63 (N): 0.946 0.080 1.160 -0.490 -0.653 -0.460 RESID 64 (R): 2.098 0.036 0.226 0.290 0.633 0.497 RESID 65 (F): 0.736 0.167 -0.575 1.091 0.442 -0.231 RESID 66 (K): 0.171 -0.183 -1.260 1.014 0.190 -0.278 RESID 67 (A): -2.423 -0.014 1.020 0.433 -0.520 -0.274 RESID 68 (A): 0.355 0.089 -0.018 0.349 -0.512 -0.450 RESID 69 (L): -0.355 0.020 0.271 -0.785 -0.237 -0.359 RESID 70 (E): 1.626 0.104 1.260 0.265 -0.045 0.829 RESID 71 (E): 3.810 -0.004 0.808 0.285 0.840 0.580 RESID 72 (A): -0.194 -0.158 -1.407 0.551 -0.843 0.363 RESID 73 (N): -1.471 0.088 -0.339 0.561 0.674 -0.140 RESID 74 (G): -2.141 ----- 1.289 0.182 ----- -0.360 RESID 75 (E): 0.400 0.268 -0.555 -0.004 0.950 -0.266 RESID 76 (I): 0.361 -0.095 0.219 0.170 0.085 -0.281 RESID 77 (E): -2.025 -0.180 0.971 0.646 -0.297 -0.103 RESID 78 (K): 2.218 -0.136 1.306 1.403 0.103 -0.571 RESID 79 (F): 0.491 0.103 -2.038 0.664 -2.139 0.605 RESID 80 (S): -0.736 0.265 -0.518 -0.502 -0.196 0.260 RESID 81 (N): -0.046 0.260 ----- -1.291 1.331 -0.555 RESID 82 (R): 0.771 0.780 0.464 0.302 1.008 0.455 RESID 83 (S): 0.263 -0.261 0.370 0.535 -0.442 -0.082 RESID 84 (N): -0.408 -0.025 1.358 -0.431 -0.935 0.181 RESID 85 (I): 0.864 -0.196 -0.647 -0.336 0.414 0.044 RESID 86 (C): 1.720 0.340 0.586 1.487 0.803 0.258 RESID 87 (R): -1.727 -0.185 0.323 1.134 0.815 0.244 RESID 88 (F): -1.511 -0.307 0.924 1.709 0.001 -0.334 RESID 89 (L): -2.261 0.728 -0.037 -0.318 0.711 0.277 RESID 90 (T): -0.425 -0.051 -0.790 -0.283 0.511 0.113 RESID 91 (A): 1.516 0.012 -0.198 -0.001 0.930 -0.339 RESID 92 (S): 0.958 -0.048 ----- -1.433 2.996 -0.549 RESID 93 (Q): 2.827 -0.001 0.387 -1.360 -0.591 0.355 RESID 94 (D): 1.838 -0.189 ----- -0.338 0.421 -0.601 RESID 95 (K): -3.055 ----- ----- ----- ----- -0.470 RESID 96 (I): ----- -0.135 0.105 0.958 -2.772 ----- RESID 97 (L): 2.661 -0.496 -0.227 -0.752 0.941 -0.406 RESID 98 (F): 2.153 0.210 0.320 1.092 0.276 0.369 RESID 99 (K): -4.418 -0.043 1.151 1.053 0.724 -0.591 RESID 100 (D): -1.725 0.213 0.762 0.204 0.126 -0.105 RESID 101 (V): 3.462 0.011 -0.949 -1.027 0.420 0.232 RESID 102 (N): 3.147 -0.317 0.683 -0.140 -0.031 0.598 RESID 103 (R): 1.203 -0.107 -0.123 0.528 -0.655 -0.464 RESID 104 (K): -0.954 -0.100 0.518 0.717 0.022 -0.186 RESID 105 (L): -3.297 -0.165 -0.318 0.245 0.543 -0.048 RESID 106 (S): -2.715 -0.582 0.636 -0.709 0.124 0.094 RESID 107 (D): -0.621 0.082 0.855 0.309 -0.121 0.784 RESID 108 (V): 0.340 0.275 0.656 -1.035 0.515 0.953 RESID 109 (W): 0.030 0.314 0.202 0.047 0.312 0.783 RESID 110 (K): 0.844 -0.096 -1.135 0.721 0.138 0.236 RESID 111 (E): -1.384 -0.107 -0.156 0.677 0.322 -0.736 RESID 112 (L): -2.567 -0.411 0.076 0.671 0.102 0.155 RESID 113 (S): -1.723 -0.212 0.386 0.753 -0.119 0.467 RESID 114 (L): 0.398 -0.041 1.732 0.959 1.159 -0.319 RESID 115 (L): -0.429 0.031 0.694 0.626 1.027 0.211 RESID 116 (L): -1.564 0.088 0.364 -0.737 -0.269 0.148 RESID 117 (Q): 3.341 0.043 -0.073 0.439 0.656 -0.055 RESID 118 (V): -2.720 0.026 0.516 0.249 1.460 0.331 RESID 119 (E): -0.446 0.170 -1.356 -0.308 0.903 0.255 RESID 120 (Q): -3.419 0.097 -1.779 -1.375 -1.096 -0.869 RESID 121 (R): 0.214 -0.040 -0.055 -0.374 0.138 -0.219 RESID 122 (M): 2.573 -0.254 ----- 0.321 1.865 0.245 RESID 123 (P): ----- 0.016 0.375 -0.270 -0.287 ----- RESID 124 (V): -2.799 -0.336 0.696 0.453 -0.540 -0.192 RESID 125 (S): 2.142 -0.150 ----- 0.408 -0.649 0.079 RESID 126 (P): ----- 0.053 0.019 -0.556 1.916 ----- RESID 127 (I): -0.816 0.167 -0.294 -2.887 1.936 -0.998 RESID 128 (S): 5.132 0.262 1.236 -0.825 1.279 -0.406 RESID 129 (Q): 5.909 -0.369 0.440 1.247 -0.830 0.194 RESID 130 (G): 0.629 ----- 0.659 -0.302 ----- -0.256 RESID 131 (A): -0.443 1.155 1.316 1.977 0.735 -0.310 RESID 132 (S): -2.014 0.085 0.081 0.057 1.324 0.175 RESID 133 (W): -0.160 0.151 -0.069 -0.496 1.746 1.114 RESID 134 (A): 0.685 0.359 0.625 0.593 0.102 -0.110 RESID 135 (Q): 0.488 0.094 0.254 -0.320 -0.250 0.066 RESID 136 (E): 1.889 -0.322 -1.339 0.136 0.508 -0.215 RESID 137 (D): -2.820 0.122 -0.256 -0.743 -0.385 0.291 RESID 138 (Q): -1.700 -0.170 0.222 0.356 0.147 -0.413 RESID 139 (Q): 0.143 0.095 0.122 0.127 0.390 -0.203 RESID 140 (D): 3.063 -0.563 -0.214 0.979 -0.736 0.926 RESID 141 (A): -2.827 0.126 1.473 -0.079 0.956 0.835 RESID 142 (D): 1.200 0.096 -0.224 -0.337 0.576 -0.944 RESID 143 (E): 1.365 -0.144 1.293 0.406 -0.071 0.178 RESID 144 (D): 0.082 0.270 0.984 -0.404 0.067 0.460 RESID 145 (R): 2.874 -0.228 -0.358 0.170 -0.141 0.129 RESID 146 (R): 0.108 -0.007 0.112 0.770 0.757 -0.143 RESID 147 (A): -3.593 0.224 -0.091 -0.870 0.434 -0.425 RESID 148 (F): 2.822 -0.010 -0.446 1.627 1.115 0.045 RESID 149 (Q): -2.300 0.723 -0.281 -0.977 -0.485 0.302 RESID 150 (M): 6.398 -0.305 1.462 0.762 -1.815 0.148 RESID 151 (L): -1.600 -0.264 1.685 0.705 -0.826 -0.184 RESID 152 (R): 0.647 -0.058 -1.017 -0.525 0.357 -0.119 RESID 153 (R): 2.372 0.299 -0.462 -0.632 1.461 -0.415 DATA CS_STAT_INFO N RMS: 2.108 ppm Count: 147 Average Difference: -0.097 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 157 Average Difference: 0.003 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 144 Average Difference: -0.180 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 151 Average Difference: -0.186 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 145 Average Difference: -0.231 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 147 Average Difference: -0.038 +/- 0.509 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.115 -0.115 RESID 2 (E): HA 3.980 3.980 4.027 -0.047 RESID 2 (E): C 178.400 178.400 177.570 0.830 RESID 2 (E): CA 59.400 59.400 59.135 0.265 RESID 2 (E): CB 29.200 29.200 29.178 0.022 RESID 2 (E): H 8.140 8.140 8.900 -0.760 RESID 3 (N): N 117.300 117.300 115.600 1.700 RESID 3 (N): HA 4.640 4.640 4.686 -0.046 RESID 3 (N): C 177.900 177.900 176.665 1.235 RESID 3 (N): CA 55.800 55.800 54.785 1.015 RESID 3 (N): CB 39.000 39.000 37.977 1.023 RESID 3 (N): H 7.960 7.960 8.635 -0.675 RESID 4 (L): N 119.700 119.700 122.428 -2.728 RESID 4 (L): HA 4.030 4.030 3.993 0.037 RESID 4 (L): C 177.900 177.900 178.408 -0.508 RESID 4 (L): CA 58.400 58.400 58.680 -0.280 RESID 4 (L): CB 42.000 42.000 41.793 0.207 RESID 4 (L): H 8.450 8.450 8.119 0.331 RESID 5 (K): N 118.200 118.200 116.731 1.469 RESID 5 (K): HA 3.940 3.940 4.043 -0.103 RESID 5 (K): C 179.200 179.200 179.560 -0.360 RESID 5 (K): CA 60.000 60.000 58.680 1.320 RESID 5 (K): CB 31.900 31.900 31.593 0.307 RESID 5 (K): H 7.940 7.940 7.780 0.160 RESID 6 (H): N 118.400 118.400 119.680 -1.280 RESID 6 (H): HA 4.420 4.420 4.518 -0.098 RESID 6 (H): C 178.200 178.200 177.665 0.535 RESID 6 (H): CA 59.100 59.100 58.522 0.578 RESID 6 (H): CB 30.900 30.900 30.241 0.659 RESID 6 (H): H 7.710 7.710 7.759 -0.049 RESID 7 (I): N 120.300 120.300 121.345 -1.045 RESID 7 (I): HA 3.440 3.440 3.479 -0.039 RESID 7 (I): C 176.500 176.500 177.494 -0.994 RESID 7 (I): CA 66.000 66.000 65.548 0.452 RESID 7 (I): CB 38.700 38.700 37.975 0.725 RESID 7 (I): H 7.950 7.950 8.375 -0.425 RESID 8 (I): N 120.200 120.200 119.708 0.492 RESID 8 (I): HA 3.580 3.580 3.450 0.130 RESID 8 (I): C 178.000 178.000 177.831 0.169 RESID 8 (I): CA 65.800 65.800 66.030 -0.230 RESID 8 (I): CB 38.600 38.600 37.594 1.006 RESID 8 (I): H 8.450 8.450 8.892 -0.442 RESID 9 (T): N 115.400 115.400 114.707 0.693 RESID 9 (T): HA 3.880 3.880 3.913 -0.033 RESID 9 (T): C 176.300 176.300 176.184 0.116 RESID 9 (T): CA 66.900 66.900 66.209 0.691 RESID 9 (T): CB 68.800 68.800 68.941 -0.141 RESID 9 (T): H 8.120 8.120 7.574 0.546 RESID 10 (L): N 122.100 122.100 121.697 0.403 RESID 10 (L): HA 4.050 4.050 4.088 -0.038 RESID 10 (L): C 178.800 178.800 178.254 0.546 RESID 10 (L): CA 57.900 57.900 56.803 1.097 RESID 10 (L): CB 42.300 42.300 41.190 1.111 RESID 10 (L): H 7.950 7.950 7.490 0.460 RESID 11 (G): N 105.800 105.800 105.372 0.428 RESID 11 (G): C 174.700 174.700 176.257 -1.557 RESID 11 (G): CA 47.500 47.500 47.177 0.323 RESID 11 (G): H 8.660 8.660 8.551 0.109 RESID 12 (Q): N 119.600 119.600 119.747 -0.147 RESID 12 (Q): HA 3.990 3.990 4.350 -0.360 RESID 12 (Q): C 179.600 179.600 178.672 0.928 RESID 12 (Q): CA 59.300 59.300 57.686 1.614 RESID 12 (Q): CB 27.900 27.900 28.309 -0.409 RESID 12 (Q): H 8.050 8.050 7.391 0.659 RESID 13 (V): N 122.600 122.600 121.829 0.771 RESID 13 (V): HA 3.670 3.670 3.685 -0.015 RESID 13 (V): C 178.500 178.500 177.931 0.569 RESID 13 (V): CA 66.700 66.700 66.332 0.368 RESID 13 (V): CB 31.900 31.900 31.202 0.698 RESID 13 (V): H 8.300 8.300 7.850 0.450 RESID 14 (I): N 121.000 121.000 119.038 1.962 RESID 14 (I): HA 3.470 3.470 3.711 -0.241 RESID 14 (I): C 177.700 177.700 178.329 -0.629 RESID 14 (I): CA 65.800 65.800 65.185 0.615 RESID 14 (I): CB 38.400 38.400 37.688 0.712 RESID 14 (I): H 8.480 8.480 8.590 -0.110 RESID 15 (H): N 118.900 118.900 118.350 0.550 RESID 15 (H): HA 3.900 3.900 4.428 -0.528 RESID 15 (H): C 176.200 176.200 177.068 -0.868 RESID 15 (H): CA 61.300 61.300 59.047 2.253 RESID 15 (H): CB 30.000 30.000 30.254 -0.254 RESID 15 (H): H 8.250 8.250 7.606 0.644 RESID 16 (K): N 118.500 118.500 120.011 -1.511 RESID 16 (K): HA 3.670 3.670 3.684 -0.014 RESID 16 (K): C 179.200 179.200 178.855 0.345 RESID 16 (K): CA 59.500 59.500 59.166 0.334 RESID 16 (K): CB 32.500 32.500 32.162 0.338 RESID 16 (K): H 7.820 7.820 8.196 -0.376 RESID 17 (R): N 117.600 117.600 118.469 -0.869 RESID 17 (R): HA 3.960 3.960 4.021 -0.061 RESID 17 (R): C 180.600 180.600 177.349 3.251 RESID 17 (R): CA 59.200 59.200 58.977 0.223 RESID 17 (R): CB 30.500 30.500 30.084 0.416 RESID 17 (R): H 8.330 8.330 8.805 -0.475 RESID 18 (C): N 118.100 118.100 114.576 3.524 RESID 18 (C): HA 3.890 3.890 4.297 -0.407 RESID 18 (C): C 177.300 177.300 177.673 -0.373 RESID 18 (C): CA 65.900 65.900 59.801 6.099 RESID 18 (C): CB 27.600 27.600 28.536 -0.936 RESID 18 (C): H 8.550 8.550 7.508 1.042 RESID 19 (E): N 117.900 117.900 120.667 -2.767 RESID 19 (E): HA 3.810 3.810 4.039 -0.229 RESID 19 (E): C 177.100 177.100 177.547 -0.447 RESID 19 (E): CA 58.300 58.300 58.965 -0.665 RESID 19 (E): CB 30.000 30.000 29.569 0.431 RESID 19 (E): H 7.540 7.540 7.892 -0.352 RESID 20 (E): N 115.400 115.400 113.715 1.685 RESID 20 (E): HA 4.220 4.220 4.339 -0.119 RESID 20 (E): C 177.100 177.100 176.762 0.338 RESID 20 (E): CA 55.900 55.900 55.474 0.426 RESID 20 (E): CB 30.600 30.600 29.492 1.108 RESID 20 (E): H 7.190 7.190 7.577 -0.387 RESID 21 (M): N 120.500 120.500 119.885 0.615 RESID 21 (M): HA 4.260 4.260 4.325 -0.065 RESID 21 (M): C 177.800 177.800 176.446 1.354 RESID 21 (M): CA 56.400 56.400 55.491 0.909 RESID 21 (M): CB 33.300 33.300 32.885 0.415 RESID 21 (M): H 6.940 6.940 7.405 -0.465 RESID 22 (K): N 120.500 120.500 121.426 -0.926 RESID 22 (K): HA 3.950 3.950 4.331 -0.381 RESID 22 (K): C 175.400 175.400 175.722 -0.322 RESID 22 (K): CA 57.000 57.000 56.092 0.908 RESID 22 (K): CB 33.600 33.600 32.923 0.677 RESID 22 (K): H 8.760 8.760 8.675 0.085 RESID 23 (Y): N 115.500 115.500 118.615 -3.115 RESID 23 (Y): HA 4.910 4.910 4.673 0.237 RESID 23 (Y): C 173.700 173.700 174.990 -1.290 RESID 23 (Y): CA 55.000 55.000 57.743 -2.743 RESID 23 (Y): CB 41.900 41.900 41.356 0.544 RESID 23 (Y): H 7.260 7.260 7.587 -0.327 RESID 24 (C): N 113.600 113.600 120.129 -6.529 RESID 24 (C): HA 3.700 3.700 3.955 -0.255 RESID 24 (C): C 174.700 174.700 175.598 -0.898 RESID 24 (C): CA 60.400 60.400 59.890 0.510 RESID 24 (C): CB 26.100 26.100 26.426 -0.326 RESID 24 (C): H 8.720 8.720 9.197 -0.477 RESID 25 (K): N 115.800 115.800 119.444 -3.644 RESID 25 (K): HA 3.580 3.580 3.850 -0.270 RESID 25 (K): C 179.800 179.800 178.270 1.530 RESID 25 (K): CA 60.700 60.700 59.549 1.151 RESID 25 (K): CB 33.300 33.300 32.393 0.907 RESID 25 (K): H 8.050 8.050 8.511 -0.461 RESID 26 (K): N 121.000 121.000 118.253 2.747 RESID 26 (K): HA 3.990 3.990 3.945 0.045 RESID 26 (K): C 181.300 181.300 179.149 2.151 RESID 26 (K): CA 59.000 59.000 58.962 0.038 RESID 26 (K): CB 30.400 30.400 31.248 -0.848 RESID 26 (K): H 10.600 10.600 8.381 2.219 RESID 27 (Q): N 120.500 120.500 119.175 1.325 RESID 27 (Q): HA 3.970 3.970 4.538 -0.568 RESID 27 (Q): C 180.200 180.200 178.492 1.708 RESID 27 (Q): CA 59.300 59.300 59.087 0.213 RESID 27 (Q): CB 32.100 32.100 29.347 2.753 RESID 27 (Q): H 9.890 9.890 7.769 2.121 RESID 28 (C): N 118.800 118.800 119.022 -0.222 RESID 28 (C): HA 4.210 4.210 3.750 0.460 RESID 28 (C): C 176.200 176.200 176.605 -0.405 RESID 28 (C): CA 64.300 64.300 63.909 0.391 RESID 28 (C): CB 26.800 26.800 26.336 0.464 RESID 28 (C): H 8.550 8.550 8.100 0.450 RESID 29 (R): N 119.300 119.300 119.897 -0.597 RESID 29 (R): HA 3.870 3.870 3.874 -0.004 RESID 29 (R): C 178.900 178.900 178.792 0.108 RESID 29 (R): CA 59.300 59.300 59.991 -0.691 RESID 29 (R): CB 29.200 29.200 29.915 -0.714 RESID 29 (R): H 8.700 8.700 8.526 0.174 RESID 30 (R): N 119.700 119.700 118.873 0.827 RESID 30 (R): HA 3.890 3.890 3.950 -0.060 RESID 30 (R): C 178.000 178.000 178.543 -0.543 RESID 30 (R): CA 58.200 58.200 59.663 -1.462 RESID 30 (R): CB 29.100 29.100 29.929 -0.829 RESID 30 (R): H 7.810 7.810 7.501 0.309 RESID 31 (L): N 120.600 120.600 120.497 0.103 RESID 31 (L): HA 4.040 4.040 3.603 0.437 RESID 31 (L): C 178.400 178.400 178.161 0.239 RESID 31 (L): CA 58.300 58.300 57.669 0.631 RESID 31 (L): CB 40.200 40.200 40.431 -0.230 RESID 31 (L): H 7.310 7.310 7.877 -0.567 RESID 32 (G): N 105.200 105.200 105.402 -0.202 RESID 32 (G): C 175.600 175.600 175.801 -0.201 RESID 32 (G): CA 48.400 48.400 47.064 1.336 RESID 32 (G): H 7.960 7.960 8.327 -0.367 RESID 33 (H): N 120.500 120.500 122.537 -2.037 RESID 33 (H): HA 4.230 4.230 4.187 0.043 RESID 33 (H): C 179.400 179.400 177.971 1.429 RESID 33 (H): CA 59.600 59.600 59.484 0.115 RESID 33 (H): CB 30.600 30.600 30.163 0.437 RESID 33 (H): H 8.340 8.340 8.725 -0.385 RESID 34 (R): N 121.900 121.900 118.670 3.230 RESID 34 (R): HA 3.870 3.870 4.034 -0.164 RESID 34 (R): C 179.600 179.600 178.421 1.179 RESID 34 (R): CA 59.500 59.500 59.081 0.419 RESID 34 (R): CB 30.100 30.100 29.967 0.133 RESID 34 (R): H 8.680 8.680 8.505 0.175 RESID 35 (V): N 118.500 118.500 120.982 -2.482 RESID 35 (V): HA 3.410 3.410 3.428 -0.018 RESID 35 (V): C 177.600 177.600 177.704 -0.104 RESID 35 (V): CA 67.800 67.800 66.485 1.315 RESID 35 (V): CB 31.300 31.300 31.538 -0.238 RESID 35 (V): H 8.500 8.500 7.734 0.766 RESID 36 (L): N 118.300 118.300 119.039 -0.739 RESID 36 (L): HA 3.900 3.900 3.755 0.145 RESID 36 (L): C 179.600 179.600 179.161 0.439 RESID 36 (L): CA 58.000 58.000 57.704 0.296 RESID 36 (L): CB 41.400 41.400 41.109 0.291 RESID 36 (L): H 7.890 7.890 8.557 -0.667 RESID 37 (G): N 104.900 104.900 104.862 0.038 RESID 37 (G): C 175.700 175.700 175.224 0.476 RESID 37 (G): CA 46.700 46.700 46.747 -0.047 RESID 37 (G): H 7.760 7.760 7.472 0.288 RESID 38 (L): N 120.500 120.500 119.760 0.740 RESID 38 (L): HA 3.590 3.590 3.562 0.028 RESID 38 (L): C 176.900 176.900 177.922 -1.022 RESID 38 (L): CA 56.500 56.500 55.986 0.514 RESID 38 (L): CB 41.600 41.600 42.195 -0.595 RESID 38 (L): H 7.720 7.720 7.448 0.272 RESID 39 (I): N 108.700 108.700 116.055 -7.355 RESID 39 (I): HA 4.190 4.190 4.053 0.137 RESID 39 (I): C 178.100 178.100 177.063 1.037 RESID 39 (I): CA 62.700 62.700 63.265 -0.565 RESID 39 (I): CB 38.500 38.500 37.956 0.544 RESID 39 (I): H 7.540 7.540 7.487 0.053 RESID 40 (K): N 122.800 122.800 121.910 0.890 RESID 40 (K): HA 4.430 4.430 4.123 0.307 RESID 40 (K): CA 60.700 60.700 60.110 0.590 RESID 40 (K): CB 29.400 29.400 29.390 0.010 RESID 40 (K): H 7.600 7.600 8.448 -0.848 RESID 41 (P): HA 4.430 4.430 4.334 0.096 RESID 41 (P): C 178.700 178.700 179.260 -0.560 RESID 41 (P): CA 65.500 65.500 65.543 -0.043 RESID 41 (P): CB 31.600 31.600 31.304 0.296 RESID 42 (L): N 114.400 114.400 118.863 -4.463 RESID 42 (L): HA 4.060 4.060 3.991 0.069 RESID 42 (L): C 178.800 178.800 178.970 -0.170 RESID 42 (L): CA 57.100 57.100 57.692 -0.592 RESID 42 (L): CB 40.300 40.300 41.024 -0.724 RESID 42 (L): H 7.200 7.200 7.780 -0.580 RESID 43 (E): N 119.200 119.200 118.254 0.946 RESID 43 (E): HA 3.920 3.920 3.963 -0.043 RESID 43 (E): C 179.100 179.100 178.778 0.322 RESID 43 (E): CA 59.500 59.500 59.660 -0.160 RESID 43 (E): CB 30.100 30.100 29.329 0.771 RESID 43 (E): H 8.120 8.120 8.044 0.076 RESID 44 (M): N 116.500 116.500 115.806 0.694 RESID 44 (M): HA 4.310 4.310 4.280 0.030 RESID 44 (M): C 177.900 177.900 177.767 0.133 RESID 44 (M): CA 57.600 57.600 57.872 -0.272 RESID 44 (M): CB 32.500 32.500 32.762 -0.262 RESID 44 (M): H 7.600 7.600 7.636 -0.035 RESID 45 (L): N 119.900 119.900 118.786 1.114 RESID 45 (L): HA 4.150 4.150 4.287 -0.137 RESID 45 (L): C 178.000 178.000 178.815 -0.815 RESID 45 (L): CA 56.600 56.600 57.770 -1.170 RESID 45 (L): CB 42.000 42.000 42.248 -0.248 RESID 45 (L): H 7.620 7.620 7.926 -0.306 RESID 46 (Q): N 118.300 118.300 118.172 0.128 RESID 46 (Q): HA 4.020 4.020 4.149 -0.129 RESID 46 (Q): C 176.500 176.500 178.262 -1.762 RESID 46 (Q): CA 57.700 57.700 57.998 -0.298 RESID 46 (Q): CB 29.500 29.500 27.972 1.528 RESID 46 (Q): H 7.950 7.950 8.624 -0.674 RESID 47 (D): N 119.000 119.000 120.154 -1.154 RESID 47 (D): HA 4.570 4.570 4.389 0.181 RESID 47 (D): C 176.900 176.900 178.596 -1.696 RESID 47 (D): CA 55.300 55.300 56.484 -1.184 RESID 47 (D): CB 41.300 41.300 40.886 0.414 RESID 47 (D): H 7.890 7.890 7.745 0.145 RESID 48 (Q): N 119.500 119.500 117.277 2.223 RESID 48 (Q): HA 4.230 4.230 4.103 0.127 RESID 48 (Q): C 177.200 177.200 177.157 0.043 RESID 48 (Q): CA 56.700 56.700 57.173 -0.473 RESID 48 (Q): CB 29.300 29.300 29.405 -0.105 RESID 48 (Q): H 8.080 8.080 7.745 0.335 RESID 49 (G): N 108.100 108.100 105.395 2.705 RESID 49 (G): C 174.300 174.300 174.480 -0.180 RESID 49 (G): CA 46.000 46.000 45.089 0.911 RESID 49 (G): H 8.270 8.270 7.793 0.477 RESID 50 (K): N 120.200 120.200 118.953 1.247 RESID 50 (K): HA 4.320 4.320 4.309 0.011 RESID 50 (K): C 176.400 176.400 176.602 -0.202 RESID 50 (K): CA 56.500 56.500 57.439 -0.939 RESID 50 (K): CB 32.900 32.900 34.163 -1.263 RESID 50 (K): H 8.130 8.130 7.911 0.219 RESID 51 (R): N 121.300 121.300 118.236 3.064 RESID 51 (R): HA 4.460 4.460 4.451 0.009 RESID 51 (R): C 176.100 176.100 173.567 2.533 RESID 51 (R): CA 56.000 56.000 56.463 -0.463 RESID 51 (R): CB 31.200 31.200 32.506 -1.306 RESID 51 (R): H 8.260 8.260 7.578 0.682 RESID 52 (S): N 116.900 116.900 115.874 1.026 RESID 52 (S): HA 4.550 4.550 4.521 0.029 RESID 52 (S): C 173.900 173.900 173.831 0.069 RESID 52 (S): CA 57.800 57.800 58.011 -0.211 RESID 52 (S): CB 64.300 64.300 63.470 0.830 RESID 52 (S): H 8.150 8.150 8.501 -0.351 RESID 53 (V): N 124.300 124.300 123.090 1.210 RESID 53 (V): HA 4.290 4.290 4.009 0.281 RESID 53 (V): CA 60.400 60.400 61.422 -1.022 RESID 53 (V): CB 32.500 32.500 31.533 0.967 RESID 53 (V): H 8.420 8.420 8.123 0.297 RESID 54 (P): HA 4.490 4.490 4.441 0.049 RESID 54 (P): C 176.600 176.600 176.305 0.295 RESID 54 (P): CA 62.500 62.500 62.754 -0.254 RESID 54 (P): CB 32.600 32.600 30.592 2.008 RESID 55 (S): N 119.500 119.500 117.615 1.885 RESID 55 (S): HA 4.370 4.370 4.451 -0.081 RESID 55 (S): C 175.500 175.500 176.036 -0.536 RESID 55 (S): CA 58.200 58.200 56.947 1.253 RESID 55 (S): CB 64.200 64.200 65.252 -1.052 RESID 55 (S): H 8.970 8.970 8.255 0.715 RESID 56 (E): N 123.000 123.000 126.248 -3.248 RESID 56 (E): HA 4.140 4.140 3.990 0.150 RESID 56 (E): C 179.300 179.300 178.145 1.155 RESID 56 (E): CA 59.700 59.700 60.459 -0.759 RESID 56 (E): CB 29.200 29.200 29.735 -0.535 RESID 56 (E): H 9.030 9.030 9.077 -0.047 RESID 57 (K): N 118.900 118.900 117.669 1.231 RESID 57 (K): HA 4.000 4.000 4.089 -0.089 RESID 57 (K): C 179.400 179.400 178.426 0.974 RESID 57 (K): CA 59.600 59.600 58.794 0.806 RESID 57 (K): CB 32.700 32.700 31.841 0.859 RESID 57 (K): H 8.150 8.150 8.353 -0.203 RESID 58 (L): N 122.800 122.800 121.278 1.522 RESID 58 (L): HA 4.100 4.100 4.144 -0.044 RESID 58 (L): C 178.200 178.200 178.561 -0.361 RESID 58 (L): CA 58.300 58.300 57.978 0.322 RESID 58 (L): CB 40.500 40.500 41.253 -0.753 RESID 58 (L): H 8.420 8.420 7.774 0.646 RESID 59 (T): N 117.800 117.800 113.641 4.159 RESID 59 (T): HA 3.730 3.730 4.061 -0.331 RESID 59 (T): C 176.800 176.800 176.569 0.231 RESID 59 (T): CA 67.500 67.500 66.622 0.878 RESID 59 (T): CB 68.400 68.400 68.445 -0.045 RESID 59 (T): H 8.600 8.600 8.585 0.015 RESID 60 (T): N 118.300 118.300 117.328 0.972 RESID 60 (T): HA 3.980 3.980 4.062 -0.082 RESID 60 (T): C 176.400 176.400 176.116 0.284 RESID 60 (T): CA 66.900 66.900 66.379 0.521 RESID 60 (T): CB 68.400 68.400 68.589 -0.189 RESID 60 (T): H 8.390 8.390 7.547 0.843 RESID 61 (A): N 124.900 124.900 124.468 0.432 RESID 61 (A): HA 4.120 4.120 4.160 -0.040 RESID 61 (A): C 180.000 180.000 179.697 0.303 RESID 61 (A): CA 55.800 55.800 55.358 0.441 RESID 61 (A): CB 18.800 18.800 18.160 0.640 RESID 61 (A): H 8.090 8.090 7.732 0.358 RESID 62 (M): N 118.300 118.300 117.731 0.569 RESID 62 (M): HA 4.110 4.110 4.232 -0.122 RESID 62 (M): C 178.300 178.300 178.739 -0.439 RESID 62 (M): CA 59.600 59.600 59.817 -0.217 RESID 62 (M): CB 32.500 32.500 32.243 0.257 RESID 62 (M): H 8.820 8.820 8.748 0.072 RESID 63 (N): N 119.500 119.500 118.386 1.114 RESID 63 (N): HA 4.580 4.580 4.524 0.056 RESID 63 (N): C 179.000 179.000 177.857 1.143 RESID 63 (N): CA 56.300 56.300 56.704 -0.404 RESID 63 (N): CB 37.700 37.700 38.324 -0.624 RESID 63 (N): H 8.320 8.320 8.788 -0.468 RESID 64 (R): N 122.500 122.500 120.735 1.765 RESID 64 (R): HA 4.190 4.190 4.136 0.054 RESID 64 (R): C 179.300 179.300 178.914 0.386 RESID 64 (R): CA 59.700 59.700 59.636 0.064 RESID 64 (R): CB 30.700 30.700 30.168 0.532 RESID 64 (R): H 8.560 8.560 8.080 0.480 RESID 65 (F): N 123.100 123.100 121.751 1.349 RESID 65 (F): HA 4.470 4.470 4.306 0.164 RESID 65 (F): C 176.400 176.400 177.219 -0.819 RESID 65 (F): CA 60.600 60.600 59.616 0.984 RESID 65 (F): CB 39.400 39.400 38.883 0.517 RESID 65 (F): H 8.560 8.560 8.883 -0.323 RESID 66 (K): N 119.800 119.800 119.400 0.400 RESID 66 (K): HA 3.620 3.620 3.749 -0.129 RESID 66 (K): C 177.600 177.600 178.777 -1.177 RESID 66 (K): CA 60.700 60.700 59.608 1.092 RESID 66 (K): CB 32.500 32.500 32.261 0.239 RESID 66 (K): H 8.610 8.610 8.871 -0.261 RESID 67 (A): N 119.000 119.000 121.757 -2.757 RESID 67 (A): HA 4.230 4.230 4.184 0.046 RESID 67 (A): C 180.400 180.400 179.350 1.050 RESID 67 (A): CA 55.000 55.000 54.600 0.400 RESID 67 (A): CB 18.000 18.000 18.569 -0.569 RESID 67 (A): H 8.000 8.000 8.112 -0.112 RESID 68 (A): N 122.200 122.200 121.562 0.638 RESID 68 (A): HA 4.190 4.190 4.044 0.146 RESID 68 (A): C 179.800 179.800 179.678 0.122 RESID 68 (A): CA 55.200 55.200 54.766 0.434 RESID 68 (A): CB 17.800 17.800 18.551 -0.751 RESID 68 (A): H 7.950 7.950 8.604 -0.654 RESID 69 (L): N 118.900 118.900 119.517 -0.617 RESID 69 (L): HA 3.850 3.850 3.832 0.018 RESID 69 (L): C 179.200 179.200 178.837 0.363 RESID 69 (L): CA 57.500 57.500 58.305 -0.805 RESID 69 (L): CB 41.400 41.400 41.607 -0.207 RESID 69 (L): H 8.020 8.020 8.316 -0.296 RESID 70 (E): N 120.500 120.500 118.812 1.688 RESID 70 (E): HA 3.940 3.940 3.776 0.164 RESID 70 (E): C 180.500 180.500 179.202 1.298 RESID 70 (E): CA 59.900 59.900 59.702 0.198 RESID 70 (E): CB 29.200 29.200 29.184 0.016 RESID 70 (E): H 8.590 8.590 7.716 0.874 RESID 71 (E): N 122.200 122.200 119.205 2.995 RESID 71 (E): HA 4.070 4.070 4.077 -0.007 RESID 71 (E): C 179.600 179.600 178.519 1.081 RESID 71 (E): CA 59.400 59.400 59.398 0.002 RESID 71 (E): CB 29.400 29.400 29.144 0.256 RESID 71 (E): H 8.300 8.300 7.727 0.573 RESID 72 (A): N 122.800 122.800 121.852 0.948 RESID 72 (A): HA 3.890 3.890 3.959 -0.069 RESID 72 (A): C 178.500 178.500 179.509 -1.009 RESID 72 (A): CA 55.700 55.700 55.602 0.098 RESID 72 (A): CB 17.200 17.200 18.015 -0.815 RESID 72 (A): H 8.330 8.330 7.875 0.455 RESID 73 (N): N 115.700 115.700 117.725 -2.025 RESID 73 (N): HA 4.450 4.450 4.359 0.091 RESID 73 (N): C 177.600 177.600 178.008 -0.408 RESID 73 (N): CA 56.300 56.300 56.011 0.289 RESID 73 (N): CB 38.900 38.900 38.079 0.821 RESID 73 (N): H 8.460 8.460 8.739 -0.279 RESID 74 (G): N 105.500 105.500 107.894 -2.394 RESID 74 (G): C 177.100 177.100 176.426 0.674 RESID 74 (G): CA 47.000 47.000 46.884 0.116 RESID 74 (G): H 8.070 8.070 8.597 -0.527 RESID 75 (E): N 123.500 123.500 122.444 1.056 RESID 75 (E): HA 4.110 4.110 3.938 0.172 RESID 75 (E): C 178.500 178.500 179.143 -0.643 RESID 75 (E): CA 58.700 58.700 59.130 -0.430 RESID 75 (E): CB 29.900 29.900 29.765 0.136 RESID 75 (E): H 8.110 8.110 8.196 -0.086 RESID 76 (I): N 120.300 120.300 119.015 1.285 RESID 76 (I): HA 3.820 3.820 3.876 -0.056 RESID 76 (I): C 178.300 178.300 176.992 1.308 RESID 76 (I): CA 65.500 65.500 65.202 0.298 RESID 76 (I): CB 37.900 37.900 38.150 -0.250 RESID 76 (I): H 8.330 8.330 8.625 -0.295 RESID 77 (E): N 119.400 119.400 118.654 0.746 RESID 77 (E): HA 3.920 3.920 4.067 -0.147 RESID 77 (E): C 180.200 180.200 179.270 0.930 RESID 77 (E): CA 59.700 59.700 58.577 1.123 RESID 77 (E): CB 29.300 29.300 30.209 -0.909 RESID 77 (E): H 7.860 7.860 7.898 -0.038 RESID 78 (K): N 121.600 121.600 119.673 1.927 RESID 78 (K): HA 3.900 3.900 4.036 -0.136 RESID 78 (K): C 179.200 179.200 178.123 1.077 RESID 78 (K): CA 59.900 59.900 58.147 1.753 RESID 78 (K): CB 32.300 32.300 32.310 -0.010 RESID 78 (K): H 7.760 7.760 8.084 -0.324 RESID 79 (F): N 115.900 115.900 116.939 -1.039 RESID 79 (F): HA 4.680 4.680 4.723 -0.043 RESID 79 (F): C 174.100 174.100 175.675 -1.575 RESID 79 (F): CA 58.200 58.200 56.620 1.580 RESID 79 (F): CB 36.900 36.900 38.416 -1.516 RESID 79 (F): H 8.170 8.170 7.496 0.674 RESID 80 (S): N 113.300 113.300 114.286 -0.986 RESID 80 (S): HA 4.500 4.500 4.402 0.098 RESID 80 (S): C 173.700 173.700 174.262 -0.562 RESID 80 (S): CA 60.500 60.500 60.303 0.197 RESID 80 (S): CB 63.400 63.400 64.126 -0.726 RESID 80 (S): H 7.700 7.700 7.497 0.203 RESID 81 (N): N 119.500 119.500 119.029 0.471 RESID 81 (N): HA 4.970 4.970 4.763 0.207 RESID 81 (N): CA 52.100 52.100 52.279 -0.179 RESID 81 (N): CB 40.300 40.300 39.810 0.490 RESID 81 (N): H 7.290 7.290 7.741 -0.451 RESID 82 (R): N 127.400 127.400 127.399 0.001 RESID 82 (R): HA 3.590 3.590 3.168 0.422 RESID 82 (R): C 177.700 177.700 177.337 0.363 RESID 82 (R): CA 59.800 59.800 58.878 0.922 RESID 82 (R): CB 30.100 30.100 28.643 1.457 RESID 82 (R): H 9.050 9.050 8.679 0.371 RESID 83 (S): N 114.600 114.600 113.750 0.850 RESID 83 (S): HA 3.930 3.930 4.203 -0.273 RESID 83 (S): C 177.100 177.100 175.631 1.469 RESID 83 (S): CA 62.200 62.200 61.464 0.736 RESID 83 (S): CB 62.000 62.000 62.722 -0.722 RESID 83 (S): H 8.390 8.390 8.415 -0.025 RESID 84 (N): N 119.700 119.700 117.829 1.871 RESID 84 (N): HA 4.600 4.600 4.728 -0.128 RESID 84 (N): C 179.100 179.100 177.425 1.675 RESID 84 (N): CA 55.400 55.400 55.386 0.014 RESID 84 (N): CB 37.600 37.600 39.058 -1.458 RESID 84 (N): H 7.980 7.980 7.776 0.204 RESID 85 (I): N 122.100 122.100 122.486 -0.386 RESID 85 (I): HA 3.820 3.820 3.988 -0.168 RESID 85 (I): C 176.900 176.900 177.656 -0.756 RESID 85 (I): CA 64.700 64.700 65.268 -0.568 RESID 85 (I): CB 37.400 37.400 36.878 0.522 RESID 85 (I): H 7.760 7.760 7.823 -0.063 RESID 86 (C): N 119.200 119.200 116.832 2.368 RESID 86 (C): HA 3.940 3.940 3.794 0.146 RESID 86 (C): C 177.400 177.400 176.892 0.508 RESID 86 (C): CA 63.800 63.800 63.190 0.610 RESID 86 (C): CB 26.900 26.900 26.434 0.466 RESID 86 (C): H 8.330 8.330 8.190 0.140 RESID 87 (R): N 119.200 119.200 119.511 -0.311 RESID 87 (R): HA 4.020 4.020 4.286 -0.266 RESID 87 (R): C 178.500 178.500 178.850 -0.350 RESID 87 (R): CA 59.500 59.500 58.883 0.617 RESID 87 (R): CB 30.300 30.300 30.104 0.196 RESID 87 (R): H 7.900 7.900 7.722 0.178 RESID 88 (F): N 120.300 120.300 121.651 -1.351 RESID 88 (F): HA 4.220 4.220 4.434 -0.214 RESID 88 (F): C 177.200 177.200 177.489 -0.289 RESID 88 (F): CA 61.500 61.500 60.443 1.057 RESID 88 (F): CB 39.800 39.800 38.688 1.112 RESID 88 (F): H 7.760 7.760 8.695 -0.935 RESID 89 (L): N 117.900 117.900 119.420 -1.520 RESID 89 (L): HA 3.640 3.640 3.366 0.274 RESID 89 (L): C 178.700 178.700 178.252 0.448 RESID 89 (L): CA 57.400 57.400 57.243 0.157 RESID 89 (L): CB 41.600 41.600 40.997 0.603 RESID 89 (L): H 8.590 8.590 8.008 0.582 RESID 90 (T): N 112.000 112.000 111.470 0.530 RESID 90 (T): HA 3.980 3.980 4.125 -0.145 RESID 90 (T): C 174.900 174.900 176.310 -1.410 RESID 90 (T): CA 65.200 65.200 64.506 0.694 RESID 90 (T): CB 69.300 69.300 69.410 -0.110 RESID 90 (T): H 7.690 7.690 7.596 0.094 RESID 91 (A): N 122.400 122.400 121.882 0.518 RESID 91 (A): HA 4.270 4.270 4.448 -0.178 RESID 91 (A): C 177.500 177.500 176.992 0.508 RESID 91 (A): CA 53.000 53.000 52.143 0.857 RESID 91 (A): CB 20.000 20.000 19.794 0.206 RESID 91 (A): H 7.220 7.220 7.734 -0.514 RESID 92 (S): N 112.900 112.900 112.972 -0.072 RESID 92 (S): HA 4.130 4.130 4.227 -0.097 RESID 92 (S): CA 57.600 57.600 58.355 -0.755 RESID 92 (S): CB 64.000 64.000 61.808 2.192 RESID 92 (S): H 7.510 7.510 7.891 -0.381 RESID 93 (Q): N 125.700 125.700 122.021 3.679 RESID 93 (Q): HA 4.200 4.200 4.234 -0.034 RESID 93 (Q): C 176.700 176.700 176.488 0.212 RESID 93 (Q): CA 57.700 57.700 58.884 -1.184 RESID 93 (Q): CB 29.000 29.000 29.548 -0.548 RESID 93 (Q): H 8.710 8.710 8.587 0.123 RESID 94 (D): N 116.400 116.400 115.527 0.873 RESID 94 (D): HA 4.560 4.560 4.830 -0.270 RESID 94 (D): CA 54.000 54.000 53.605 0.395 RESID 94 (D): CB 41.700 41.700 41.542 0.158 RESID 94 (D): H 7.800 7.800 8.723 -0.923 RESID 95 (K): N 114.300 114.300 115.688 -1.388 RESID 95 (K): H 8.290 8.290 8.747 -0.457 RESID 96 (I): HA 4.320 4.320 4.486 -0.166 RESID 96 (I): C 177.000 177.000 176.546 0.454 RESID 96 (I): CA 60.800 60.800 59.644 1.156 RESID 96 (I): CB 38.100 38.100 41.229 -3.129 RESID 97 (L): N 131.100 131.100 127.654 3.446 RESID 97 (L): HA 3.120 3.120 3.104 0.016 RESID 97 (L): C 177.200 177.200 175.806 1.394 RESID 97 (L): CA 58.000 58.000 57.511 0.489 RESID 97 (L): CB 42.900 42.900 41.598 1.302 RESID 97 (L): H 8.620 8.620 9.253 -0.633 RESID 98 (F): N 113.600 113.600 108.801 4.799 RESID 98 (F): HA 5.100 5.100 5.057 0.043 RESID 98 (F): C 175.400 175.400 174.951 0.449 RESID 98 (F): CA 55.700 55.700 53.674 2.026 RESID 98 (F): CB 37.600 37.600 37.574 0.026 RESID 98 (F): H 8.450 8.450 7.753 0.697 RESID 99 (K): N 119.500 119.500 124.111 -4.611 RESID 99 (K): HA 3.880 3.880 3.921 -0.041 RESID 99 (K): C 178.900 178.900 177.705 1.195 RESID 99 (K): CA 61.100 61.100 60.672 0.428 RESID 99 (K): CB 33.500 33.500 32.189 1.311 RESID 99 (K): H 6.790 6.790 7.348 -0.558 RESID 100 (D): N 117.800 117.800 118.366 -0.566 RESID 100 (D): HA 4.610 4.610 4.384 0.226 RESID 100 (D): C 179.000 179.000 178.493 0.507 RESID 100 (D): CA 57.800 57.800 57.741 0.059 RESID 100 (D): CB 40.400 40.400 40.044 0.356 RESID 100 (D): H 8.520 8.520 8.713 -0.193 RESID 101 (V): N 122.600 122.600 118.794 3.806 RESID 101 (V): HA 3.860 3.860 3.844 0.016 RESID 101 (V): C 177.100 177.100 177.880 -0.780 RESID 101 (V): CA 65.700 65.700 66.297 -0.597 RESID 101 (V): CB 32.300 32.300 32.078 0.222 RESID 101 (V): H 8.210 8.210 7.729 0.481 RESID 102 (N): N 121.000 121.000 117.631 3.369 RESID 102 (N): HA 4.560 4.560 4.857 -0.297 RESID 102 (N): C 178.500 178.500 178.033 0.467 RESID 102 (N): CA 56.200 56.200 56.337 -0.137 RESID 102 (N): CB 37.900 37.900 37.712 0.188 RESID 102 (N): H 9.060 9.060 8.673 0.387 RESID 103 (R): N 120.700 120.700 119.701 0.999 RESID 103 (R): HA 4.160 4.160 4.121 0.039 RESID 103 (R): C 177.900 177.900 178.193 -0.293 RESID 103 (R): CA 59.100 59.100 59.433 -0.333 RESID 103 (R): CB 29.900 29.900 30.476 -0.576 RESID 103 (R): H 7.640 7.640 8.358 -0.718 RESID 104 (K): N 119.700 119.700 120.476 -0.776 RESID 104 (K): HA 4.190 4.190 4.181 0.009 RESID 104 (K): C 179.300 179.300 178.996 0.304 RESID 104 (K): CA 60.100 60.100 59.240 0.860 RESID 104 (K): CB 32.500 32.500 32.459 0.041 RESID 104 (K): H 7.960 7.960 7.820 0.140 RESID 105 (L): N 118.200 118.200 120.644 -2.444 RESID 105 (L): HA 4.040 4.040 4.137 -0.097 RESID 105 (L): C 178.400 178.400 178.681 -0.281 RESID 105 (L): CA 58.500 58.500 58.430 0.070 RESID 105 (L): CB 42.500 42.500 42.110 0.390 RESID 105 (L): H 8.990 8.990 8.647 0.343 RESID 106 (S): N 111.700 111.700 114.552 -2.852 RESID 106 (S): HA 3.870 3.870 4.308 -0.438 RESID 106 (S): C 177.500 177.500 176.641 0.859 RESID 106 (S): CA 61.400 61.400 62.531 -1.131 RESID 106 (S): CB 62.600 62.600 62.288 0.312 RESID 106 (S): H 7.980 7.980 7.819 0.161 RESID 107 (D): N 122.000 122.000 121.514 0.486 RESID 107 (D): HA 4.440 4.440 4.467 -0.027 RESID 107 (D): C 179.700 179.700 178.646 1.054 RESID 107 (D): CA 57.900 57.900 57.020 0.880 RESID 107 (D): CB 40.600 40.600 40.513 0.087 RESID 107 (D): H 8.500 8.500 7.824 0.676 RESID 108 (V): N 119.200 119.200 119.062 0.138 RESID 108 (V): HA 4.010 4.010 3.931 0.079 RESID 108 (V): C 178.400 178.400 177.367 1.033 RESID 108 (V): CA 65.600 65.600 65.627 -0.027 RESID 108 (V): CB 31.500 31.500 31.310 0.190 RESID 108 (V): H 8.830 8.830 7.883 0.947 RESID 109 (W): N 121.900 121.900 122.046 -0.146 RESID 109 (W): HA 4.270 4.270 3.962 0.308 RESID 109 (W): C 178.000 178.000 177.465 0.535 RESID 109 (W): CA 60.100 60.100 60.063 0.037 RESID 109 (W): CB 29.700 29.700 29.638 0.062 RESID 109 (W): H 8.710 8.710 7.821 0.889 RESID 110 (K): N 119.500 119.500 118.539 0.961 RESID 110 (K): HA 3.630 3.630 3.736 -0.106 RESID 110 (K): C 178.000 178.000 178.968 -0.968 RESID 110 (K): CA 60.500 60.500 59.717 0.783 RESID 110 (K): CB 32.200 32.200 32.117 0.083 RESID 110 (K): H 8.010 8.010 7.860 0.150 RESID 111 (E): N 116.700 116.700 118.137 -1.437 RESID 111 (E): HA 4.010 4.010 4.124 -0.114 RESID 111 (E): C 178.400 178.400 178.481 -0.081 RESID 111 (E): CA 58.800 58.800 58.068 0.732 RESID 111 (E): CB 30.400 30.400 30.073 0.327 RESID 111 (E): H 7.000 7.000 7.535 -0.535 RESID 112 (L): N 119.000 119.000 121.373 -2.373 RESID 112 (L): HA 3.740 3.740 4.179 -0.439 RESID 112 (L): C 177.600 177.600 177.627 -0.027 RESID 112 (L): CA 57.800 57.800 57.217 0.583 RESID 112 (L): CB 42.200 42.200 42.051 0.149 RESID 112 (L): H 8.380 8.380 8.151 0.229 RESID 113 (S): N 113.100 113.100 114.895 -1.795 RESID 113 (S): HA 3.190 3.190 3.562 -0.372 RESID 113 (S): C 176.300 176.300 175.986 0.314 RESID 113 (S): CA 61.600 61.600 61.162 0.438 RESID 113 (S): CB 61.800 61.800 61.946 -0.146 RESID 113 (S): H 8.490 8.490 8.022 0.468 RESID 114 (L): N 121.500 121.500 121.296 0.204 RESID 114 (L): HA 4.020 4.020 4.030 -0.010 RESID 114 (L): C 179.100 179.100 177.414 1.686 RESID 114 (L): CA 58.000 58.000 57.144 0.856 RESID 114 (L): CB 41.800 41.800 40.623 1.177 RESID 114 (L): H 6.810 6.810 7.118 -0.308 RESID 115 (L): N 118.200 118.200 118.382 -0.182 RESID 115 (L): HA 4.060 4.060 4.004 0.056 RESID 115 (L): C 179.600 179.600 179.245 0.355 RESID 115 (L): CA 57.700 57.700 56.933 0.767 RESID 115 (L): CB 43.100 43.100 41.913 1.187 RESID 115 (L): H 7.270 7.270 7.077 0.193 RESID 116 (L): N 118.700 118.700 120.736 -2.036 RESID 116 (L): HA 3.850 3.850 3.799 0.051 RESID 116 (L): C 179.300 179.300 179.068 0.232 RESID 116 (L): CA 57.600 57.600 58.272 -0.672 RESID 116 (L): CB 41.400 41.400 41.722 -0.322 RESID 116 (L): H 8.440 8.440 8.100 0.340 RESID 117 (Q): N 119.500 119.500 116.600 2.900 RESID 117 (Q): HA 4.340 4.340 4.182 0.158 RESID 117 (Q): C 178.200 178.200 178.670 -0.470 RESID 117 (Q): CA 58.800 58.800 58.882 -0.082 RESID 117 (Q): CB 28.800 28.800 28.630 0.170 RESID 117 (Q): H 8.030 8.030 8.116 -0.086 RESID 118 (V): N 117.600 117.600 118.982 -1.382 RESID 118 (V): HA 3.840 3.840 3.837 0.003 RESID 118 (V): C 177.900 177.900 177.616 0.284 RESID 118 (V): CA 65.400 65.400 65.331 0.069 RESID 118 (V): CB 32.900 32.900 31.734 1.166 RESID 118 (V): H 8.110 8.110 7.684 0.426 RESID 119 (E): N 116.900 116.900 118.387 -1.487 RESID 119 (E): HA 4.310 4.310 4.059 0.251 RESID 119 (E): C 177.700 177.700 178.282 -0.582 RESID 119 (E): CA 58.400 58.400 58.896 -0.496 RESID 119 (E): CB 30.700 30.700 29.323 1.377 RESID 119 (E): H 8.620 8.620 8.380 0.240 RESID 120 (Q): N 113.300 113.300 116.667 -3.367 RESID 120 (Q): HA 4.450 4.450 4.273 0.177 RESID 120 (Q): C 174.700 174.700 176.607 -1.907 RESID 120 (Q): CA 54.500 54.500 56.000 -1.500 RESID 120 (Q): CB 28.600 28.600 29.782 -1.182 RESID 120 (Q): H 7.350 7.350 8.057 -0.707 RESID 121 (R): N 114.800 114.800 113.881 0.919 RESID 121 (R): HA 4.120 4.120 4.113 0.007 RESID 121 (R): C 175.600 175.600 175.803 -0.203 RESID 121 (R): CA 56.600 56.600 56.931 -0.331 RESID 121 (R): CB 27.700 27.700 27.407 0.293 RESID 121 (R): H 7.410 7.410 8.096 -0.686 RESID 122 (M): N 120.300 120.300 117.276 3.024 RESID 122 (M): HA 4.600 4.600 4.836 -0.236 RESID 122 (M): CA 53.700 53.700 53.370 0.330 RESID 122 (M): CB 34.700 34.700 32.572 2.127 RESID 122 (M): H 7.760 7.760 7.522 0.238 RESID 123 (P): HA 4.480 4.480 4.453 0.027 RESID 123 (P): C 176.300 176.300 175.742 0.558 RESID 123 (P): CA 62.800 62.800 63.642 -0.842 RESID 123 (P): CB 31.300 31.300 31.767 -0.467 RESID 124 (V): N 120.000 120.000 122.068 -2.068 RESID 124 (V): HA 4.080 4.080 4.410 -0.330 RESID 124 (V): C 175.800 175.800 175.110 0.690 RESID 124 (V): CA 61.700 61.700 60.783 0.917 RESID 124 (V): CB 33.100 33.100 34.390 -1.290 RESID 124 (V): H 8.080 8.080 8.287 -0.207 RESID 125 (S): N 121.200 121.200 119.637 1.563 RESID 125 (S): HA 4.800 4.800 4.917 -0.117 RESID 125 (S): CA 56.200 56.200 56.636 -0.436 RESID 125 (S): CB 63.700 63.700 63.180 0.520 RESID 125 (S): H 8.380 8.380 8.188 0.192 RESID 126 (P): HA 4.480 4.480 4.420 0.060 RESID 126 (P): C 177.100 177.100 175.852 1.248 RESID 126 (P): CA 63.400 63.400 63.152 0.248 RESID 126 (P): CB 31.900 31.900 29.607 2.293 RESID 127 (I): N 119.900 119.900 120.315 -0.415 RESID 127 (I): HA 4.140 4.140 4.096 0.044 RESID 127 (I): C 176.300 176.300 176.966 -0.666 RESID 127 (I): CA 61.300 61.300 61.810 -0.511 RESID 127 (I): CB 38.800 38.800 36.243 2.557 RESID 127 (I): H 8.050 8.050 8.798 -0.748 RESID 128 (S): N 119.000 119.000 117.495 1.505 RESID 128 (S): HA 4.400 4.400 4.108 0.292 RESID 128 (S): C 174.600 174.600 176.012 -1.412 RESID 128 (S): CA 58.300 58.300 61.290 -2.990 RESID 128 (S): CB 63.600 63.600 63.391 0.209 RESID 128 (S): H 8.230 8.230 8.929 -0.699 RESID 129 (Q): N 122.600 122.600 117.747 4.853 RESID 129 (Q): HA 4.230 4.230 4.280 -0.050 RESID 129 (Q): C 176.200 176.200 176.351 -0.151 RESID 129 (Q): CA 56.300 56.300 56.564 -0.264 RESID 129 (Q): CB 29.100 29.100 28.922 0.178 RESID 129 (Q): H 8.340 8.340 8.217 0.123 RESID 130 (G): N 109.200 109.200 107.008 2.192 RESID 130 (G): C 175.100 175.100 173.854 1.246 RESID 130 (G): CA 45.200 45.200 45.126 0.074 RESID 130 (G): H 8.150 8.150 8.432 -0.282 RESID 131 (A): N 124.700 124.700 124.319 0.381 RESID 131 (A): HA 4.230 4.230 2.968 1.262 RESID 131 (A): C 178.700 178.700 177.309 1.391 RESID 131 (A): CA 53.800 53.800 51.978 1.822 RESID 131 (A): CB 18.900 18.900 18.548 0.352 RESID 131 (A): H 8.070 8.070 8.323 -0.253 RESID 132 (S): N 113.200 113.200 114.137 -0.937 RESID 132 (S): HA 4.580 4.580 4.388 0.192 RESID 132 (S): C 175.700 175.700 175.626 0.074 RESID 132 (S): CA 58.500 58.500 58.980 -0.480 RESID 132 (S): CB 63.800 63.800 62.439 1.361 RESID 132 (S): H 8.340 8.340 7.905 0.435 RESID 133 (W): N 122.800 122.800 122.253 0.547 RESID 133 (W): HA 4.530 4.530 4.268 0.262 RESID 133 (W): C 178.200 178.200 177.623 0.577 RESID 133 (W): CA 58.900 58.900 59.296 -0.396 RESID 133 (W): CB 29.200 29.200 27.611 1.589 RESID 133 (W): H 8.380 8.380 7.105 1.275 RESID 134 (A): N 120.600 120.600 120.232 0.368 RESID 134 (A): HA 4.250 4.250 3.848 0.402 RESID 134 (A): C 180.700 180.700 180.242 0.458 RESID 134 (A): CA 55.700 55.700 55.008 0.692 RESID 134 (A): CB 18.000 18.000 17.936 0.064 RESID 134 (A): H 8.420 8.420 8.554 -0.134 RESID 135 (Q): N 118.900 118.900 117.715 1.185 RESID 135 (Q): HA 4.100 4.100 4.021 0.079 RESID 135 (Q): C 179.200 179.200 178.892 0.308 RESID 135 (Q): CA 59.000 59.000 59.283 -0.283 RESID 135 (Q): CB 28.500 28.500 28.727 -0.227 RESID 135 (Q): H 7.860 7.860 8.061 -0.201 RESID 136 (E): N 120.900 120.900 119.005 1.895 RESID 136 (E): HA 3.820 3.820 4.232 -0.412 RESID 136 (E): C 177.800 177.800 179.017 -1.217 RESID 136 (E): CA 59.000 59.000 58.861 0.139 RESID 136 (E): CB 30.000 30.000 29.822 0.178 RESID 136 (E): H 7.720 7.720 7.692 0.028 RESID 137 (D): N 118.200 118.200 120.206 -2.006 RESID 137 (D): HA 4.460 4.460 4.520 -0.060 RESID 137 (D): C 178.100 178.100 178.609 -0.509 RESID 137 (D): CA 57.200 57.200 57.483 -0.283 RESID 137 (D): CB 40.100 40.100 40.515 -0.415 RESID 137 (D): H 8.800 8.800 8.807 -0.007 RESID 138 (Q): N 116.900 116.900 118.783 -1.883 RESID 138 (Q): HA 3.880 3.880 4.160 -0.280 RESID 138 (Q): C 178.400 178.400 178.073 0.327 RESID 138 (Q): CA 58.900 58.900 58.532 0.368 RESID 138 (Q): CB 28.700 28.700 28.130 0.570 RESID 138 (Q): H 7.510 7.510 7.895 -0.385 RESID 139 (Q): N 119.500 119.500 119.508 -0.008 RESID 139 (Q): HA 4.110 4.110 4.053 0.057 RESID 139 (Q): C 178.900 178.900 178.447 0.453 RESID 139 (Q): CA 58.900 58.900 59.093 -0.193 RESID 139 (Q): CB 28.600 28.600 28.760 -0.160 RESID 139 (Q): H 7.520 7.520 7.749 -0.229 RESID 140 (D): N 121.700 121.700 119.537 2.163 RESID 140 (D): HA 4.020 4.020 4.579 -0.559 RESID 140 (D): C 177.700 177.700 177.731 -0.031 RESID 140 (D): CA 57.300 57.300 56.942 0.358 RESID 140 (D): CB 40.700 40.700 40.748 -0.048 RESID 140 (D): H 9.130 9.130 8.184 0.946 RESID 141 (A): N 121.000 121.000 124.303 -3.303 RESID 141 (A): HA 4.250 4.250 4.111 0.139 RESID 141 (A): C 180.800 180.800 178.903 1.897 RESID 141 (A): CA 55.400 55.400 55.172 0.228 RESID 141 (A): CB 19.500 19.500 18.563 0.937 RESID 141 (A): H 8.720 8.720 7.714 1.006 RESID 142 (D): N 119.100 119.100 118.095 1.005 RESID 142 (D): HA 4.430 4.430 4.309 0.121 RESID 142 (D): C 178.600 178.600 178.861 -0.261 RESID 142 (D): CA 57.600 57.600 58.395 -0.795 RESID 142 (D): CB 41.300 41.300 40.476 0.824 RESID 142 (D): H 7.850 7.850 8.515 -0.665 RESID 143 (E): N 119.500 119.500 118.072 1.428 RESID 143 (E): HA 4.030 4.030 4.187 -0.157 RESID 143 (E): C 180.100 180.100 178.767 1.333 RESID 143 (E): CA 59.700 59.700 58.918 0.782 RESID 143 (E): CB 29.600 29.600 29.509 0.091 RESID 143 (E): H 7.860 7.860 7.661 0.199 RESID 144 (D): N 121.000 121.000 121.204 -0.204 RESID 144 (D): HA 4.650 4.650 4.331 0.319 RESID 144 (D): C 179.500 179.500 178.231 1.269 RESID 144 (D): CA 57.500 57.500 57.622 -0.122 RESID 144 (D): CB 41.100 41.100 40.736 0.364 RESID 144 (D): H 8.840 8.840 8.307 0.533 RESID 145 (R): N 121.400 121.400 118.532 2.868 RESID 145 (R): HA 4.130 4.130 4.091 0.039 RESID 145 (R): C 178.700 178.700 178.985 -0.285 RESID 145 (R): CA 59.500 59.500 59.540 -0.040 RESID 145 (R): CB 29.600 29.600 29.820 -0.220 RESID 145 (R): H 8.510 8.510 8.267 0.243 RESID 146 (R): N 119.400 119.400 119.130 0.270 RESID 146 (R): HA 4.110 4.110 4.192 -0.082 RESID 146 (R): C 178.400 178.400 178.373 0.027 RESID 146 (R): CA 59.400 59.400 58.241 1.159 RESID 146 (R): CB 30.200 30.200 28.936 1.264 RESID 146 (R): H 7.680 7.680 7.778 -0.098 RESID 147 (A): N 120.300 120.300 123.834 -3.534 RESID 147 (A): HA 4.310 4.310 4.143 0.167 RESID 147 (A): C 179.500 179.500 179.383 0.117 RESID 147 (A): CA 54.100 54.100 54.974 -0.874 RESID 147 (A): CB 19.100 19.100 18.924 0.176 RESID 147 (A): H 7.840 7.840 8.024 -0.184 RESID 148 (F): N 119.900 119.900 117.779 2.121 RESID 148 (F): HA 4.390 4.390 4.598 -0.208 RESID 148 (F): C 176.900 176.900 178.095 -1.195 RESID 148 (F): CA 60.500 60.500 58.923 1.577 RESID 148 (F): CB 39.700 39.700 38.167 1.533 RESID 148 (F): H 8.210 8.210 8.688 -0.478 RESID 149 (Q): N 118.500 118.500 119.809 -1.309 RESID 149 (Q): HA 4.130 4.130 3.383 0.747 RESID 149 (Q): C 176.400 176.400 176.665 -0.265 RESID 149 (Q): CA 56.900 56.900 58.372 -1.472 RESID 149 (Q): CB 28.900 28.900 28.920 -0.020 RESID 149 (Q): H 7.960 7.960 7.768 0.192 RESID 150 (M): N 118.000 118.000 113.761 4.239 RESID 150 (M): HA 4.360 4.360 4.495 -0.135 RESID 150 (M): C 176.300 176.300 175.768 0.532 RESID 150 (M): CA 56.000 56.000 55.407 0.593 RESID 150 (M): CB 32.800 32.800 34.253 -1.453 RESID 150 (M): H 7.760 7.760 7.507 0.253 RESID 151 (L): N 121.200 121.200 121.202 -0.002 RESID 151 (L): HA 4.270 4.270 4.408 -0.138 RESID 151 (L): C 177.100 177.100 177.663 -0.563 RESID 151 (L): CA 55.400 55.400 56.883 -1.484 RESID 151 (L): CB 42.300 42.300 43.739 -1.439 RESID 151 (L): H 7.690 7.690 8.342 -0.652 RESID 152 (R): N 121.800 121.800 114.302 7.498 RESID 152 (R): HA 4.240 4.240 4.558 -0.318 RESID 152 (R): C 176.000 176.000 175.637 0.363 RESID 152 (R): CA 56.200 56.200 55.382 0.818 RESID 152 (R): CB 30.900 30.900 32.023 -1.123 RESID 152 (R): H 8.120 8.120 8.202 -0.082 RESID 153 (R): N 123.100 123.100 118.293 4.807 RESID 153 (R): HA 4.360 4.360 4.154 0.206 RESID 153 (R): C 174.900 174.900 174.576 0.324 RESID 153 (R): CA 56.000 56.000 57.369 -1.369 RESID 153 (R): CB 31.000 31.000 28.653 2.347 RESID 153 (R): H 8.380 8.380 7.778 0.602 N HA C CA CB H RESID 3 (N): 1.700 -0.046 1.235 1.015 1.023 -0.675 RESID 4 (L): -2.728 0.037 -0.508 -0.280 0.207 0.331 RESID 5 (K): 1.469 -0.103 -0.360 1.320 0.307 0.160 RESID 6 (H): -1.280 -0.098 0.535 0.578 0.659 -0.049 RESID 7 (I): -1.045 -0.039 -0.994 0.452 0.725 -0.425 RESID 8 (I): 0.492 0.130 0.169 -0.230 1.006 -0.442 RESID 9 (T): 0.693 -0.033 0.116 0.691 -0.141 0.546 RESID 10 (L): 0.403 -0.038 0.546 1.097 1.111 0.460 RESID 11 (G): 0.428 ----- -1.557 0.323 ----- 0.109 RESID 12 (Q): -0.147 -0.360 0.928 1.614 -0.409 0.659 RESID 13 (V): 0.771 -0.015 0.569 0.368 0.698 0.450 RESID 14 (I): 1.962 -0.241 -0.629 0.615 0.712 -0.110 RESID 15 (H): 0.550 -0.528 -0.868 2.253 -0.254 0.644 RESID 16 (K): -1.511 -0.014 0.345 0.334 0.338 -0.376 RESID 17 (R): -0.869 -0.061 3.251 0.223 0.416 -0.475 RESID 18 (C): 3.524 -0.407 -0.373 6.099 -0.936 1.042 RESID 19 (E): -2.767 -0.229 -0.447 -0.665 0.431 -0.352 RESID 20 (E): 1.685 -0.119 0.338 0.426 1.108 -0.387 RESID 21 (M): 0.615 -0.065 1.354 0.909 0.415 -0.465 RESID 22 (K): -0.926 -0.381 -0.322 0.908 0.677 0.085 RESID 23 (Y): -3.115 0.237 -1.290 -2.743 0.544 -0.327 RESID 24 (C): -6.529 -0.255 -0.898 0.510 -0.326 -0.477 RESID 25 (K): -3.644 -0.270 1.530 1.151 0.907 -0.461 RESID 26 (K): 2.747 0.045 2.151 0.038 -0.848 2.219 RESID 27 (Q): 1.325 -0.568 1.708 0.213 2.753 2.121 RESID 28 (C): -0.222 0.460 -0.405 0.391 0.464 0.450 RESID 29 (R): -0.597 -0.004 0.108 -0.691 -0.714 0.174 RESID 30 (R): 0.827 -0.060 -0.543 -1.462 -0.829 0.309 RESID 31 (L): 0.103 0.437 0.239 0.631 -0.230 -0.567 RESID 32 (G): -0.202 ----- -0.201 1.336 ----- -0.367 RESID 33 (H): -2.037 0.043 1.429 0.115 0.437 -0.385 RESID 34 (R): 3.230 -0.164 1.179 0.419 0.133 0.175 RESID 35 (V): -2.482 -0.018 -0.104 1.315 -0.238 0.766 RESID 36 (L): -0.739 0.145 0.439 0.296 0.291 -0.667 RESID 37 (G): 0.038 ----- 0.476 -0.047 ----- 0.288 RESID 38 (L): 0.740 0.028 -1.022 0.514 -0.595 0.272 RESID 39 (I): -7.355 0.137 1.037 -0.565 0.544 0.053 RESID 40 (K): 0.890 0.307 ----- 0.590 0.010 -0.848 RESID 41 (P): ----- 0.096 -0.560 -0.043 0.296 ----- RESID 42 (L): -4.463 0.069 -0.170 -0.592 -0.724 -0.580 RESID 43 (E): 0.946 -0.043 0.322 -0.160 0.771 0.076 RESID 44 (M): 0.694 0.030 0.133 -0.272 -0.262 -0.035 RESID 45 (L): 1.114 -0.137 -0.815 -1.170 -0.248 -0.306 RESID 46 (Q): 0.128 -0.129 -1.762 -0.298 1.528 -0.674 RESID 47 (D): -1.154 0.181 -1.696 -1.184 0.414 0.145 RESID 48 (Q): 2.223 0.127 0.043 -0.473 -0.105 0.335 RESID 49 (G): 2.705 ----- -0.180 0.911 ----- 0.477 RESID 50 (K): 1.247 0.011 -0.202 -0.939 -1.263 0.219 RESID 51 (R): 3.064 0.009 2.533 -0.463 -1.306 0.682 RESID 52 (S): 1.026 0.029 0.069 -0.211 0.830 -0.351 RESID 53 (V): 1.210 0.281 ----- -1.022 0.967 0.297 RESID 54 (P): ----- 0.049 0.295 -0.254 2.008 ----- RESID 55 (S): 1.885 -0.081 -0.536 1.253 -1.052 0.715 RESID 56 (E): -3.248 0.150 1.155 -0.759 -0.535 -0.047 RESID 57 (K): 1.231 -0.089 0.974 0.806 0.859 -0.203 RESID 58 (L): 1.522 -0.044 -0.361 0.322 -0.753 0.646 RESID 59 (T): 4.159 -0.331 0.231 0.878 -0.045 0.015 RESID 60 (T): 0.972 -0.082 0.284 0.521 -0.189 0.843 RESID 61 (A): 0.432 -0.040 0.303 0.441 0.640 0.358 RESID 62 (M): 0.569 -0.122 -0.439 -0.217 0.257 0.072 RESID 63 (N): 1.114 0.056 1.143 -0.404 -0.624 -0.468 RESID 64 (R): 1.765 0.054 0.386 0.064 0.532 0.480 RESID 65 (F): 1.349 0.164 -0.819 0.984 0.517 -0.323 RESID 66 (K): 0.400 -0.129 -1.177 1.092 0.239 -0.261 RESID 67 (A): -2.757 0.046 1.050 0.400 -0.569 -0.112 RESID 68 (A): 0.638 0.146 0.122 0.434 -0.751 -0.654 RESID 69 (L): -0.617 0.018 0.363 -0.805 -0.207 -0.296 RESID 70 (E): 1.688 0.164 1.298 0.198 0.016 0.874 RESID 71 (E): 2.995 -0.007 1.081 0.002 0.256 0.573 RESID 72 (A): 0.948 -0.069 -1.009 0.098 -0.815 0.455 RESID 73 (N): -2.025 0.091 -0.408 0.289 0.821 -0.279 RESID 74 (G): -2.394 ----- 0.674 0.116 ----- -0.527 RESID 75 (E): 1.056 0.172 -0.643 -0.430 0.136 -0.086 RESID 76 (I): 1.285 -0.056 1.308 0.298 -0.250 -0.295 RESID 77 (E): 0.746 -0.147 0.930 1.123 -0.909 -0.038 RESID 78 (K): 1.927 -0.136 1.077 1.753 -0.010 -0.324 RESID 79 (F): -1.039 -0.043 -1.575 1.580 -1.516 0.674 RESID 80 (S): -0.986 0.098 -0.562 0.197 -0.726 0.203 RESID 81 (N): 0.471 0.207 ----- -0.179 0.490 -0.451 RESID 82 (R): 0.001 0.422 0.363 0.922 1.457 0.371 RESID 83 (S): 0.850 -0.273 1.469 0.736 -0.722 -0.025 RESID 84 (N): 1.871 -0.128 1.675 0.014 -1.458 0.204 RESID 85 (I): -0.386 -0.168 -0.756 -0.568 0.522 -0.063 RESID 86 (C): 2.368 0.146 0.508 0.610 0.466 0.140 RESID 87 (R): -0.311 -0.266 -0.350 0.617 0.196 0.178 RESID 88 (F): -1.351 -0.214 -0.289 1.057 1.112 -0.935 RESID 89 (L): -1.520 0.274 0.448 0.157 0.603 0.582 RESID 90 (T): 0.530 -0.145 -1.410 0.694 -0.110 0.094 RESID 91 (A): 0.518 -0.178 0.508 0.857 0.206 -0.514 RESID 92 (S): -0.072 -0.097 ----- -0.755 2.192 -0.381 RESID 93 (Q): 3.679 -0.034 0.212 -1.184 -0.548 0.123 RESID 94 (D): 0.873 -0.270 ----- 0.395 0.158 -0.923 RESID 95 (K): -1.388 ----- ----- ----- ----- -0.457 RESID 96 (I): ----- -0.166 0.454 1.156 -3.129 ----- RESID 97 (L): 3.446 0.016 1.394 0.489 1.302 -0.633 RESID 98 (F): 4.799 0.043 0.449 2.026 0.026 0.697 RESID 99 (K): -4.611 -0.041 1.195 0.428 1.311 -0.558 RESID 100 (D): -0.566 0.226 0.507 0.059 0.356 -0.193 RESID 101 (V): 3.806 0.016 -0.780 -0.597 0.222 0.481 RESID 102 (N): 3.369 -0.297 0.467 -0.137 0.188 0.387 RESID 103 (R): 0.999 0.039 -0.293 -0.333 -0.576 -0.718 RESID 104 (K): -0.776 0.009 0.304 0.860 0.041 0.140 RESID 105 (L): -2.444 -0.097 -0.281 0.070 0.390 0.343 RESID 106 (S): -2.852 -0.438 0.859 -1.131 0.312 0.161 RESID 107 (D): 0.486 -0.027 1.054 0.880 0.087 0.676 RESID 108 (V): 0.138 0.079 1.033 -0.027 0.190 0.947 RESID 109 (W): -0.146 0.308 0.535 0.037 0.062 0.889 RESID 110 (K): 0.961 -0.106 -0.968 0.783 0.083 0.150 RESID 111 (E): -1.437 -0.114 -0.081 0.732 0.327 -0.535 RESID 112 (L): -2.373 -0.439 -0.027 0.583 0.149 0.229 RESID 113 (S): -1.795 -0.372 0.314 0.438 -0.146 0.468 RESID 114 (L): 0.204 -0.010 1.686 0.856 1.177 -0.308 RESID 115 (L): -0.182 0.056 0.355 0.767 1.187 0.193 RESID 116 (L): -2.036 0.051 0.232 -0.672 -0.322 0.340 RESID 117 (Q): 2.900 0.158 -0.470 -0.082 0.170 -0.086 RESID 118 (V): -1.382 0.003 0.284 0.069 1.166 0.426 RESID 119 (E): -1.487 0.251 -0.582 -0.496 1.377 0.240 RESID 120 (Q): -3.367 0.177 -1.907 -1.500 -1.182 -0.707 RESID 121 (R): 0.919 0.007 -0.203 -0.331 0.293 -0.686 RESID 122 (M): 3.024 -0.236 ----- 0.330 2.127 0.238 RESID 123 (P): ----- 0.027 0.558 -0.842 -0.467 ----- RESID 124 (V): -2.068 -0.330 0.690 0.917 -1.290 -0.207 RESID 125 (S): 1.563 -0.117 ----- -0.436 0.520 0.192 RESID 126 (P): ----- 0.060 1.248 0.248 2.293 ----- RESID 127 (I): -0.415 0.044 -0.666 -0.511 2.557 -0.748 RESID 128 (S): 1.505 0.292 -1.412 -2.990 0.209 -0.699 RESID 129 (Q): 4.853 -0.050 -0.151 -0.264 0.178 0.123 RESID 130 (G): 2.192 ----- 1.246 0.074 ----- -0.282 RESID 131 (A): 0.381 1.262 1.391 1.822 0.352 -0.253 RESID 132 (S): -0.937 0.192 0.074 -0.480 1.361 0.435 RESID 133 (W): 0.547 0.262 0.577 -0.396 1.589 1.275 RESID 134 (A): 0.368 0.402 0.458 0.692 0.064 -0.134 RESID 135 (Q): 1.185 0.079 0.308 -0.283 -0.227 -0.201 RESID 136 (E): 1.895 -0.412 -1.217 0.139 0.178 0.028 RESID 137 (D): -2.006 -0.060 -0.509 -0.283 -0.415 -0.007 RESID 138 (Q): -1.883 -0.280 0.327 0.368 0.570 -0.385 RESID 139 (Q): -0.008 0.057 0.453 -0.193 -0.160 -0.229 RESID 140 (D): 2.163 -0.559 -0.031 0.358 -0.048 0.946 RESID 141 (A): -3.303 0.139 1.897 0.228 0.937 1.006 RESID 142 (D): 1.005 0.121 -0.261 -0.795 0.824 -0.665 RESID 143 (E): 1.428 -0.157 1.333 0.782 0.091 0.199 RESID 144 (D): -0.204 0.319 1.269 -0.122 0.364 0.533 RESID 145 (R): 2.868 0.039 -0.285 -0.040 -0.220 0.243 RESID 146 (R): 0.270 -0.082 0.027 1.159 1.264 -0.098 RESID 147 (A): -3.534 0.167 0.117 -0.874 0.176 -0.184 RESID 148 (F): 2.121 -0.208 -1.195 1.577 1.533 -0.478 RESID 149 (Q): -1.309 0.747 -0.265 -1.472 -0.020 0.192 RESID 150 (M): 4.239 -0.135 0.532 0.593 -1.453 0.253 RESID 151 (L): -0.002 -0.138 -0.563 -1.484 -1.439 -0.652 RESID 152 (R): 7.498 -0.318 0.363 0.818 -1.123 -0.082 RESID 153 (R): 4.807 0.206 0.324 -1.369 2.347 0.602 DATA CS_STAT_INFO N RMS: 2.194 ppm Count: 147 Average Difference: -0.267 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 157 Average Difference: 0.006 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 144 Average Difference: -0.190 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 151 Average Difference: -0.198 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 145 Average Difference: -0.213 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 147 Average Difference: -0.042 +/- 0.536 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.290 -0.290 RESID 2 (E): HA 3.980 3.980 4.075 -0.095 RESID 2 (E): C 178.400 178.400 177.552 0.848 RESID 2 (E): CA 59.400 59.400 59.310 0.090 RESID 2 (E): CB 29.200 29.200 29.482 -0.282 RESID 2 (E): H 8.140 8.140 8.782 -0.642 RESID 3 (N): N 117.300 117.300 115.248 2.052 RESID 3 (N): HA 4.640 4.640 4.684 -0.044 RESID 3 (N): C 177.900 177.900 176.612 1.288 RESID 3 (N): CA 55.800 55.800 54.663 1.137 RESID 3 (N): CB 39.000 39.000 38.292 0.708 RESID 3 (N): H 7.960 7.960 8.657 -0.697 RESID 4 (L): N 119.700 119.700 122.372 -2.672 RESID 4 (L): HA 4.030 4.030 3.991 0.039 RESID 4 (L): C 177.900 177.900 178.306 -0.406 RESID 4 (L): CA 58.400 58.400 58.607 -0.207 RESID 4 (L): CB 42.000 42.000 41.730 0.271 RESID 4 (L): H 8.450 8.450 8.139 0.311 RESID 5 (K): N 118.200 118.200 115.817 2.383 RESID 5 (K): HA 3.940 3.940 4.080 -0.140 RESID 5 (K): C 179.200 179.200 179.044 0.156 RESID 5 (K): CA 60.000 60.000 58.184 1.816 RESID 5 (K): CB 31.900 31.900 31.560 0.340 RESID 5 (K): H 7.940 7.940 7.840 0.100 RESID 6 (H): N 118.400 118.400 119.693 -1.293 RESID 6 (H): HA 4.420 4.420 4.490 -0.070 RESID 6 (H): C 178.200 178.200 177.657 0.543 RESID 6 (H): CA 59.100 59.100 59.230 -0.130 RESID 6 (H): CB 30.900 30.900 30.409 0.491 RESID 6 (H): H 7.710 7.710 7.735 -0.025 RESID 7 (I): N 120.300 120.300 121.335 -1.035 RESID 7 (I): HA 3.440 3.440 3.463 -0.023 RESID 7 (I): C 176.500 176.500 177.467 -0.967 RESID 7 (I): CA 66.000 66.000 65.712 0.288 RESID 7 (I): CB 38.700 38.700 38.042 0.658 RESID 7 (I): H 7.950 7.950 8.381 -0.431 RESID 8 (I): N 120.200 120.200 119.168 1.032 RESID 8 (I): HA 3.580 3.580 3.441 0.139 RESID 8 (I): C 178.000 178.000 177.785 0.215 RESID 8 (I): CA 65.800 65.800 65.814 -0.014 RESID 8 (I): CB 38.600 38.600 37.529 1.071 RESID 8 (I): H 8.450 8.450 8.923 -0.473 RESID 9 (T): N 115.400 115.400 114.716 0.684 RESID 9 (T): HA 3.880 3.880 3.968 -0.088 RESID 9 (T): C 176.300 176.300 176.677 -0.377 RESID 9 (T): CA 66.900 66.900 66.145 0.755 RESID 9 (T): CB 68.800 68.800 68.746 0.054 RESID 9 (T): H 8.120 8.120 7.449 0.671 RESID 10 (L): N 122.100 122.100 121.630 0.470 RESID 10 (L): HA 4.050 4.050 4.104 -0.054 RESID 10 (L): C 178.800 178.800 178.295 0.505 RESID 10 (L): CA 57.900 57.900 56.825 1.075 RESID 10 (L): CB 42.300 42.300 41.173 1.127 RESID 10 (L): H 7.950 7.950 7.577 0.373 RESID 11 (G): N 105.800 105.800 105.159 0.641 RESID 11 (G): C 174.700 174.700 176.127 -1.427 RESID 11 (G): CA 47.500 47.500 47.089 0.411 RESID 11 (G): H 8.660 8.660 8.415 0.245 RESID 12 (Q): N 119.600 119.600 119.843 -0.243 RESID 12 (Q): HA 3.990 3.990 4.317 -0.327 RESID 12 (Q): C 179.600 179.600 178.626 0.974 RESID 12 (Q): CA 59.300 59.300 57.502 1.798 RESID 12 (Q): CB 27.900 27.900 28.503 -0.603 RESID 12 (Q): H 8.050 8.050 7.450 0.600 RESID 13 (V): N 122.600 122.600 121.988 0.612 RESID 13 (V): HA 3.670 3.670 3.567 0.103 RESID 13 (V): C 178.500 178.500 177.671 0.829 RESID 13 (V): CA 66.700 66.700 66.861 -0.161 RESID 13 (V): CB 31.900 31.900 31.652 0.248 RESID 13 (V): H 8.300 8.300 7.867 0.433 RESID 14 (I): N 121.000 121.000 119.047 1.953 RESID 14 (I): HA 3.470 3.470 3.731 -0.261 RESID 14 (I): C 177.700 177.700 178.149 -0.449 RESID 14 (I): CA 65.800 65.800 65.129 0.672 RESID 14 (I): CB 38.400 38.400 37.828 0.572 RESID 14 (I): H 8.480 8.480 8.532 -0.052 RESID 15 (H): N 118.900 118.900 118.340 0.560 RESID 15 (H): HA 3.900 3.900 4.408 -0.508 RESID 15 (H): C 176.200 176.200 177.053 -0.853 RESID 15 (H): CA 61.300 61.300 59.060 2.240 RESID 15 (H): CB 30.000 30.000 30.176 -0.176 RESID 15 (H): H 8.250 8.250 7.554 0.696 RESID 16 (K): N 118.500 118.500 120.082 -1.582 RESID 16 (K): HA 3.670 3.670 3.673 -0.003 RESID 16 (K): C 179.200 179.200 178.816 0.384 RESID 16 (K): CA 59.500 59.500 59.177 0.323 RESID 16 (K): CB 32.500 32.500 32.139 0.361 RESID 16 (K): H 7.820 7.820 8.191 -0.371 RESID 17 (R): N 117.600 117.600 119.575 -1.975 RESID 17 (R): HA 3.960 3.960 3.934 0.026 RESID 17 (R): C 180.600 180.600 178.439 2.161 RESID 17 (R): CA 59.200 59.200 59.562 -0.362 RESID 17 (R): CB 30.500 30.500 30.340 0.160 RESID 17 (R): H 8.330 8.330 8.768 -0.438 RESID 18 (C): N 118.100 118.100 115.746 2.354 RESID 18 (C): HA 3.890 3.890 4.223 -0.333 RESID 18 (C): C 177.300 177.300 177.449 -0.149 RESID 18 (C): CA 65.900 65.900 61.162 4.738 RESID 18 (C): CB 27.600 27.600 27.296 0.304 RESID 18 (C): H 8.550 8.550 7.676 0.874 RESID 19 (E): N 117.900 117.900 120.723 -2.823 RESID 19 (E): HA 3.810 3.810 4.050 -0.240 RESID 19 (E): C 177.100 177.100 177.768 -0.668 RESID 19 (E): CA 58.300 58.300 58.864 -0.564 RESID 19 (E): CB 30.000 30.000 29.395 0.605 RESID 19 (E): H 7.540 7.540 7.763 -0.223 RESID 20 (E): N 115.400 115.400 114.139 1.261 RESID 20 (E): HA 4.220 4.220 4.325 -0.105 RESID 20 (E): C 177.100 177.100 176.871 0.229 RESID 20 (E): CA 55.900 55.900 55.795 0.104 RESID 20 (E): CB 30.600 30.600 29.854 0.746 RESID 20 (E): H 7.190 7.190 7.539 -0.349 RESID 21 (M): N 120.500 120.500 119.562 0.938 RESID 21 (M): HA 4.260 4.260 4.276 -0.016 RESID 21 (M): C 177.800 177.800 176.314 1.486 RESID 21 (M): CA 56.400 56.400 55.816 0.584 RESID 21 (M): CB 33.300 33.300 32.673 0.627 RESID 21 (M): H 6.940 6.940 7.350 -0.410 RESID 22 (K): N 120.500 120.500 123.063 -2.563 RESID 22 (K): HA 3.950 3.950 4.281 -0.331 RESID 22 (K): C 175.400 175.400 175.659 -0.259 RESID 22 (K): CA 57.000 57.000 56.729 0.271 RESID 22 (K): CB 33.600 33.600 32.877 0.723 RESID 22 (K): H 8.760 8.760 8.825 -0.065 RESID 23 (Y): N 115.500 115.500 117.409 -1.909 RESID 23 (Y): HA 4.910 4.910 4.697 0.213 RESID 23 (Y): C 173.700 173.700 174.570 -0.870 RESID 23 (Y): CA 55.000 55.000 56.969 -1.969 RESID 23 (Y): CB 41.900 41.900 41.584 0.316 RESID 23 (Y): H 7.260 7.260 7.466 -0.206 RESID 24 (C): N 113.600 113.600 114.486 -0.886 RESID 24 (C): HA 3.700 3.700 3.997 -0.297 RESID 24 (C): C 174.700 174.700 174.987 -0.287 RESID 24 (C): CA 60.400 60.400 59.769 0.631 RESID 24 (C): CB 26.100 26.100 27.148 -1.048 RESID 24 (C): H 8.720 8.720 8.829 -0.109 RESID 25 (K): N 115.800 115.800 119.475 -3.675 RESID 25 (K): HA 3.580 3.580 3.908 -0.328 RESID 25 (K): C 179.800 179.800 178.794 1.006 RESID 25 (K): CA 60.700 60.700 59.444 1.256 RESID 25 (K): CB 33.300 33.300 32.387 0.913 RESID 25 (K): H 8.050 8.050 8.196 -0.146 RESID 26 (K): N 121.000 121.000 119.040 1.960 RESID 26 (K): HA 3.990 3.990 3.922 0.068 RESID 26 (K): C 181.300 181.300 179.458 1.842 RESID 26 (K): CA 59.000 59.000 60.083 -1.083 RESID 26 (K): CB 30.400 30.400 31.606 -1.206 RESID 26 (K): H 10.600 10.600 8.373 2.227 RESID 27 (Q): N 120.500 120.500 118.644 1.856 RESID 27 (Q): HA 3.970 3.970 4.289 -0.319 RESID 27 (Q): C 180.200 180.200 178.230 1.970 RESID 27 (Q): CA 59.300 59.300 59.156 0.145 RESID 27 (Q): CB 32.100 32.100 29.087 3.014 RESID 27 (Q): H 9.890 9.890 7.748 2.142 RESID 28 (C): N 118.800 118.800 119.110 -0.310 RESID 28 (C): HA 4.210 4.210 3.799 0.411 RESID 28 (C): C 176.200 176.200 176.667 -0.467 RESID 28 (C): CA 64.300 64.300 64.698 -0.397 RESID 28 (C): CB 26.800 26.800 27.676 -0.876 RESID 28 (C): H 8.550 8.550 8.748 -0.198 RESID 29 (R): N 119.300 119.300 119.002 0.298 RESID 29 (R): HA 3.870 3.870 3.941 -0.071 RESID 29 (R): C 178.900 178.900 178.415 0.485 RESID 29 (R): CA 59.300 59.300 59.235 0.065 RESID 29 (R): CB 29.200 29.200 29.174 0.026 RESID 29 (R): H 8.700 8.700 8.640 0.060 RESID 30 (R): N 119.700 119.700 119.708 -0.008 RESID 30 (R): HA 3.890 3.890 4.038 -0.148 RESID 30 (R): C 178.000 178.000 178.532 -0.532 RESID 30 (R): CA 58.200 58.200 59.190 -0.990 RESID 30 (R): CB 29.100 29.100 29.600 -0.500 RESID 30 (R): H 7.810 7.810 7.473 0.337 RESID 31 (L): N 120.600 120.600 120.462 0.138 RESID 31 (L): HA 4.040 4.040 3.495 0.545 RESID 31 (L): C 178.400 178.400 178.156 0.244 RESID 31 (L): CA 58.300 58.300 57.908 0.391 RESID 31 (L): CB 40.200 40.200 40.322 -0.122 RESID 31 (L): H 7.310 7.310 8.013 -0.703 RESID 32 (G): N 105.200 105.200 105.442 -0.242 RESID 32 (G): C 175.600 175.600 175.637 -0.037 RESID 32 (G): CA 48.400 48.400 47.168 1.232 RESID 32 (G): H 7.960 7.960 7.978 -0.018 RESID 33 (H): N 120.500 120.500 122.751 -2.251 RESID 33 (H): HA 4.230 4.230 4.236 -0.006 RESID 33 (H): C 179.400 179.400 178.073 1.327 RESID 33 (H): CA 59.600 59.600 60.179 -0.579 RESID 33 (H): CB 30.600 30.600 29.979 0.621 RESID 33 (H): H 8.340 8.340 8.552 -0.212 RESID 34 (R): N 121.900 121.900 118.908 2.992 RESID 34 (R): HA 3.870 3.870 4.231 -0.361 RESID 34 (R): C 179.600 179.600 178.568 1.032 RESID 34 (R): CA 59.500 59.500 59.055 0.445 RESID 34 (R): CB 30.100 30.100 30.120 -0.021 RESID 34 (R): H 8.680 8.680 8.528 0.152 RESID 35 (V): N 118.500 118.500 120.950 -2.450 RESID 35 (V): HA 3.410 3.410 3.400 0.010 RESID 35 (V): C 177.600 177.600 178.383 -0.783 RESID 35 (V): CA 67.800 67.800 66.357 1.443 RESID 35 (V): CB 31.300 31.300 31.501 -0.201 RESID 35 (V): H 8.500 8.500 7.999 0.501 RESID 36 (L): N 118.300 118.300 119.856 -1.556 RESID 36 (L): HA 3.900 3.900 3.755 0.145 RESID 36 (L): C 179.600 179.600 178.787 0.813 RESID 36 (L): CA 58.000 58.000 57.715 0.285 RESID 36 (L): CB 41.400 41.400 41.052 0.348 RESID 36 (L): H 7.890 7.890 8.774 -0.884 RESID 37 (G): N 104.900 104.900 105.107 -0.207 RESID 37 (G): C 175.700 175.700 175.315 0.385 RESID 37 (G): CA 46.700 46.700 46.873 -0.173 RESID 37 (G): H 7.760 7.760 7.561 0.199 RESID 38 (L): N 120.500 120.500 119.953 0.547 RESID 38 (L): HA 3.590 3.590 3.777 -0.187 RESID 38 (L): C 176.900 176.900 178.110 -1.210 RESID 38 (L): CA 56.500 56.500 56.131 0.369 RESID 38 (L): CB 41.600 41.600 42.295 -0.695 RESID 38 (L): H 7.720 7.720 7.534 0.186 RESID 39 (I): N 108.700 108.700 116.536 -7.836 RESID 39 (I): HA 4.190 4.190 3.978 0.212 RESID 39 (I): C 178.100 178.100 177.111 0.989 RESID 39 (I): CA 62.700 62.700 63.535 -0.835 RESID 39 (I): CB 38.500 38.500 37.870 0.630 RESID 39 (I): H 7.540 7.540 7.597 -0.057 RESID 40 (K): N 122.800 122.800 121.882 0.918 RESID 40 (K): HA 4.430 4.430 4.115 0.315 RESID 40 (K): CA 60.700 60.700 60.142 0.557 RESID 40 (K): CB 29.400 29.400 29.401 -0.001 RESID 40 (K): H 7.600 7.600 8.555 -0.955 RESID 41 (P): HA 4.430 4.430 4.354 0.076 RESID 41 (P): C 178.700 178.700 178.786 -0.086 RESID 41 (P): CA 65.500 65.500 65.520 -0.020 RESID 41 (P): CB 31.600 31.600 31.468 0.132 RESID 42 (L): N 114.400 114.400 118.682 -4.282 RESID 42 (L): HA 4.060 4.060 3.993 0.067 RESID 42 (L): C 178.800 178.800 179.103 -0.303 RESID 42 (L): CA 57.100 57.100 57.658 -0.558 RESID 42 (L): CB 40.300 40.300 41.030 -0.730 RESID 42 (L): H 7.200 7.200 7.603 -0.403 RESID 43 (E): N 119.200 119.200 118.677 0.523 RESID 43 (E): HA 3.920 3.920 3.945 -0.025 RESID 43 (E): C 179.100 179.100 178.856 0.244 RESID 43 (E): CA 59.500 59.500 59.624 -0.124 RESID 43 (E): CB 30.100 30.100 29.334 0.766 RESID 43 (E): H 8.120 8.120 8.121 -0.001 RESID 44 (M): N 116.500 116.500 115.620 0.880 RESID 44 (M): HA 4.310 4.310 4.291 0.019 RESID 44 (M): C 177.900 177.900 177.465 0.435 RESID 44 (M): CA 57.600 57.600 57.726 -0.126 RESID 44 (M): CB 32.500 32.500 32.797 -0.297 RESID 44 (M): H 7.600 7.600 7.526 0.074 RESID 45 (L): N 119.900 119.900 118.756 1.144 RESID 45 (L): HA 4.150 4.150 4.329 -0.179 RESID 45 (L): C 178.000 178.000 178.671 -0.671 RESID 45 (L): CA 56.600 56.600 57.794 -1.194 RESID 45 (L): CB 42.000 42.000 43.083 -1.083 RESID 45 (L): H 7.620 7.620 7.855 -0.235 RESID 46 (Q): N 118.300 118.300 117.871 0.429 RESID 46 (Q): HA 4.020 4.020 4.143 -0.123 RESID 46 (Q): C 176.500 176.500 178.106 -1.606 RESID 46 (Q): CA 57.700 57.700 58.101 -0.401 RESID 46 (Q): CB 29.500 29.500 27.962 1.538 RESID 46 (Q): H 7.950 7.950 8.661 -0.711 RESID 47 (D): N 119.000 119.000 119.870 -0.870 RESID 47 (D): HA 4.570 4.570 4.369 0.201 RESID 47 (D): C 176.900 176.900 178.551 -1.651 RESID 47 (D): CA 55.300 55.300 56.574 -1.274 RESID 47 (D): CB 41.300 41.300 40.849 0.451 RESID 47 (D): H 7.890 7.890 7.664 0.226 RESID 48 (Q): N 119.500 119.500 117.063 2.437 RESID 48 (Q): HA 4.230 4.230 4.098 0.132 RESID 48 (Q): C 177.200 177.200 177.037 0.163 RESID 48 (Q): CA 56.700 56.700 57.333 -0.633 RESID 48 (Q): CB 29.300 29.300 29.305 -0.005 RESID 48 (Q): H 8.080 8.080 7.769 0.310 RESID 49 (G): N 108.100 108.100 105.480 2.620 RESID 49 (G): C 174.300 174.300 173.984 0.316 RESID 49 (G): CA 46.000 46.000 44.753 1.247 RESID 49 (G): H 8.270 8.270 7.683 0.587 RESID 50 (K): N 120.200 120.200 120.282 -0.082 RESID 50 (K): HA 4.320 4.320 4.255 0.065 RESID 50 (K): C 176.400 176.400 176.653 -0.253 RESID 50 (K): CA 56.500 56.500 55.715 0.785 RESID 50 (K): CB 32.900 32.900 33.486 -0.586 RESID 50 (K): H 8.130 8.130 7.592 0.538 RESID 51 (R): N 121.300 121.300 122.356 -1.056 RESID 51 (R): HA 4.460 4.460 4.206 0.254 RESID 51 (R): C 176.100 176.100 175.268 0.832 RESID 51 (R): CA 56.000 56.000 57.326 -1.326 RESID 51 (R): CB 31.200 31.200 30.419 0.781 RESID 51 (R): H 8.260 8.260 8.540 -0.280 RESID 52 (S): N 116.900 116.900 115.298 1.602 RESID 52 (S): HA 4.550 4.550 4.619 -0.069 RESID 52 (S): C 173.900 173.900 173.174 0.726 RESID 52 (S): CA 57.800 57.800 57.064 0.736 RESID 52 (S): CB 64.300 64.300 64.537 -0.236 RESID 52 (S): H 8.150 8.150 8.194 -0.044 RESID 53 (V): N 124.300 124.300 125.612 -1.312 RESID 53 (V): HA 4.290 4.290 4.350 -0.060 RESID 53 (V): CA 60.400 60.400 58.610 1.790 RESID 53 (V): CB 32.500 32.500 32.998 -0.498 RESID 53 (V): H 8.420 8.420 8.425 -0.005 RESID 54 (P): HA 4.490 4.490 4.651 -0.161 RESID 54 (P): C 176.600 176.600 175.941 0.659 RESID 54 (P): CA 62.500 62.500 62.697 -0.197 RESID 54 (P): CB 32.600 32.600 32.349 0.251 RESID 55 (S): N 119.500 119.500 120.414 -0.914 RESID 55 (S): HA 4.370 4.370 4.703 -0.333 RESID 55 (S): C 175.500 175.500 175.165 0.335 RESID 55 (S): CA 58.200 58.200 55.991 2.209 RESID 55 (S): CB 64.200 64.200 65.724 -1.524 RESID 55 (S): H 8.970 8.970 8.094 0.876 RESID 56 (E): N 123.000 123.000 123.586 -0.586 RESID 56 (E): HA 4.140 4.140 4.023 0.117 RESID 56 (E): C 179.300 179.300 177.952 1.348 RESID 56 (E): CA 59.700 59.700 60.019 -0.319 RESID 56 (E): CB 29.200 29.200 29.570 -0.369 RESID 56 (E): H 9.030 9.030 9.033 -0.003 RESID 57 (K): N 118.900 118.900 117.726 1.174 RESID 57 (K): HA 4.000 4.000 4.128 -0.128 RESID 57 (K): C 179.400 179.400 178.303 1.097 RESID 57 (K): CA 59.600 59.600 59.062 0.537 RESID 57 (K): CB 32.700 32.700 31.666 1.034 RESID 57 (K): H 8.150 8.150 8.571 -0.421 RESID 58 (L): N 122.800 122.800 121.581 1.219 RESID 58 (L): HA 4.100 4.100 4.109 -0.009 RESID 58 (L): C 178.200 178.200 178.721 -0.521 RESID 58 (L): CA 58.300 58.300 58.101 0.199 RESID 58 (L): CB 40.500 40.500 41.326 -0.826 RESID 58 (L): H 8.420 8.420 7.927 0.493 RESID 59 (T): N 117.800 117.800 113.065 4.735 RESID 59 (T): HA 3.730 3.730 4.075 -0.345 RESID 59 (T): C 176.800 176.800 176.545 0.255 RESID 59 (T): CA 67.500 67.500 66.793 0.707 RESID 59 (T): CB 68.400 68.400 68.424 -0.024 RESID 59 (T): H 8.600 8.600 8.431 0.169 RESID 60 (T): N 118.300 118.300 117.673 0.627 RESID 60 (T): HA 3.980 3.980 4.030 -0.050 RESID 60 (T): C 176.400 176.400 175.846 0.554 RESID 60 (T): CA 66.900 66.900 66.907 -0.007 RESID 60 (T): CB 68.400 68.400 68.590 -0.190 RESID 60 (T): H 8.390 8.390 7.527 0.864 RESID 61 (A): N 124.900 124.900 124.424 0.476 RESID 61 (A): HA 4.120 4.120 4.186 -0.066 RESID 61 (A): C 180.000 180.000 179.630 0.370 RESID 61 (A): CA 55.800 55.800 55.328 0.472 RESID 61 (A): CB 18.800 18.800 18.227 0.573 RESID 61 (A): H 8.090 8.090 7.804 0.286 RESID 62 (M): N 118.300 118.300 117.648 0.652 RESID 62 (M): HA 4.110 4.110 4.229 -0.119 RESID 62 (M): C 178.300 178.300 178.701 -0.401 RESID 62 (M): CA 59.600 59.600 59.753 -0.153 RESID 62 (M): CB 32.500 32.500 32.234 0.266 RESID 62 (M): H 8.820 8.820 8.663 0.157 RESID 63 (N): N 119.500 119.500 118.505 0.995 RESID 63 (N): HA 4.580 4.580 4.500 0.080 RESID 63 (N): C 179.000 179.000 177.879 1.121 RESID 63 (N): CA 56.300 56.300 56.731 -0.431 RESID 63 (N): CB 37.700 37.700 38.317 -0.617 RESID 63 (N): H 8.320 8.320 8.775 -0.455 RESID 64 (R): N 122.500 122.500 120.468 2.032 RESID 64 (R): HA 4.190 4.190 4.161 0.029 RESID 64 (R): C 179.300 179.300 178.909 0.391 RESID 64 (R): CA 59.700 59.700 59.350 0.350 RESID 64 (R): CB 30.700 30.700 30.019 0.681 RESID 64 (R): H 8.560 8.560 8.078 0.482 RESID 65 (F): N 123.100 123.100 122.256 0.844 RESID 65 (F): HA 4.470 4.470 4.270 0.200 RESID 65 (F): C 176.400 176.400 176.983 -0.583 RESID 65 (F): CA 60.600 60.600 59.654 0.946 RESID 65 (F): CB 39.400 39.400 38.927 0.473 RESID 65 (F): H 8.560 8.560 8.806 -0.246 RESID 66 (K): N 119.800 119.800 119.468 0.332 RESID 66 (K): HA 3.620 3.620 3.795 -0.175 RESID 66 (K): C 177.600 177.600 178.789 -1.189 RESID 66 (K): CA 60.700 60.700 59.586 1.114 RESID 66 (K): CB 32.500 32.500 32.291 0.209 RESID 66 (K): H 8.610 8.610 8.876 -0.266 RESID 67 (A): N 119.000 119.000 122.263 -3.263 RESID 67 (A): HA 4.230 4.230 4.038 0.192 RESID 67 (A): C 180.400 180.400 179.168 1.232 RESID 67 (A): CA 55.000 55.000 54.852 0.148 RESID 67 (A): CB 18.000 18.000 18.619 -0.619 RESID 67 (A): H 8.000 8.000 8.209 -0.209 RESID 68 (A): N 122.200 122.200 121.443 0.757 RESID 68 (A): HA 4.190 4.190 4.045 0.145 RESID 68 (A): C 179.800 179.800 179.661 0.139 RESID 68 (A): CA 55.200 55.200 54.779 0.421 RESID 68 (A): CB 17.800 17.800 18.539 -0.739 RESID 68 (A): H 7.950 7.950 8.610 -0.660 RESID 69 (L): N 118.900 118.900 119.618 -0.718 RESID 69 (L): HA 3.850 3.850 3.841 0.009 RESID 69 (L): C 179.200 179.200 178.913 0.287 RESID 69 (L): CA 57.500 57.500 58.237 -0.737 RESID 69 (L): CB 41.400 41.400 41.579 -0.179 RESID 69 (L): H 8.020 8.020 8.150 -0.130 RESID 70 (E): N 120.500 120.500 118.615 1.885 RESID 70 (E): HA 3.940 3.940 3.823 0.117 RESID 70 (E): C 180.500 180.500 179.291 1.209 RESID 70 (E): CA 59.900 59.900 59.845 0.055 RESID 70 (E): CB 29.200 29.200 29.133 0.067 RESID 70 (E): H 8.590 8.590 7.731 0.859 RESID 71 (E): N 122.200 122.200 119.321 2.879 RESID 71 (E): HA 4.070 4.070 4.078 -0.008 RESID 71 (E): C 179.600 179.600 178.549 1.051 RESID 71 (E): CA 59.400 59.400 59.532 -0.132 RESID 71 (E): CB 29.400 29.400 29.005 0.395 RESID 71 (E): H 8.300 8.300 7.698 0.602 RESID 72 (A): N 122.800 122.800 121.941 0.859 RESID 72 (A): HA 3.890 3.890 4.035 -0.145 RESID 72 (A): C 178.500 178.500 179.983 -1.483 RESID 72 (A): CA 55.700 55.700 55.283 0.417 RESID 72 (A): CB 17.200 17.200 17.932 -0.732 RESID 72 (A): H 8.330 8.330 7.599 0.731 RESID 73 (N): N 115.700 115.700 116.867 -1.167 RESID 73 (N): HA 4.450 4.450 4.372 0.078 RESID 73 (N): C 177.600 177.600 177.913 -0.313 RESID 73 (N): CA 56.300 56.300 55.702 0.598 RESID 73 (N): CB 38.900 38.900 38.291 0.609 RESID 73 (N): H 8.460 8.460 8.645 -0.185 RESID 74 (G): N 105.500 105.500 107.842 -2.342 RESID 74 (G): C 177.100 177.100 175.777 1.323 RESID 74 (G): CA 47.000 47.000 46.769 0.231 RESID 74 (G): H 8.070 8.070 8.352 -0.282 RESID 75 (E): N 123.500 123.500 122.754 0.746 RESID 75 (E): HA 4.110 4.110 3.841 0.269 RESID 75 (E): C 178.500 178.500 179.104 -0.604 RESID 75 (E): CA 58.700 58.700 58.898 -0.198 RESID 75 (E): CB 29.900 29.900 28.986 0.914 RESID 75 (E): H 8.110 8.110 8.559 -0.449 RESID 76 (I): N 120.300 120.300 118.725 1.575 RESID 76 (I): HA 3.820 3.820 4.000 -0.180 RESID 76 (I): C 178.300 178.300 176.883 1.417 RESID 76 (I): CA 65.500 65.500 65.050 0.450 RESID 76 (I): CB 37.900 37.900 38.079 -0.179 RESID 76 (I): H 8.330 8.330 8.304 0.026 RESID 77 (E): N 119.400 119.400 118.577 0.823 RESID 77 (E): HA 3.920 3.920 4.005 -0.085 RESID 77 (E): C 180.200 180.200 179.104 1.096 RESID 77 (E): CA 59.700 59.700 58.743 0.957 RESID 77 (E): CB 29.300 29.300 29.907 -0.607 RESID 77 (E): H 7.860 7.860 7.682 0.178 RESID 78 (K): N 121.600 121.600 119.839 1.761 RESID 78 (K): HA 3.900 3.900 4.054 -0.154 RESID 78 (K): C 179.200 179.200 178.250 0.950 RESID 78 (K): CA 59.900 59.900 58.534 1.366 RESID 78 (K): CB 32.300 32.300 32.312 -0.012 RESID 78 (K): H 7.760 7.760 8.420 -0.660 RESID 79 (F): N 115.900 115.900 116.523 -0.623 RESID 79 (F): HA 4.680 4.680 4.629 0.051 RESID 79 (F): C 174.100 174.100 176.087 -1.987 RESID 79 (F): CA 58.200 58.200 57.089 1.111 RESID 79 (F): CB 36.900 36.900 39.043 -2.143 RESID 79 (F): H 8.170 8.170 7.481 0.689 RESID 80 (S): N 113.300 113.300 114.793 -1.493 RESID 80 (S): HA 4.500 4.500 4.193 0.307 RESID 80 (S): C 173.700 173.700 174.609 -0.909 RESID 80 (S): CA 60.500 60.500 60.324 0.176 RESID 80 (S): CB 63.400 63.400 63.529 -0.129 RESID 80 (S): H 7.700 7.700 7.391 0.309 RESID 81 (N): N 119.500 119.500 119.300 0.200 RESID 81 (N): HA 4.970 4.970 4.640 0.330 RESID 81 (N): CA 52.100 52.100 53.037 -0.937 RESID 81 (N): CB 40.300 40.300 38.575 1.725 RESID 81 (N): H 7.290 7.290 7.947 -0.657 RESID 82 (R): N 127.400 127.400 127.578 -0.178 RESID 82 (R): HA 3.590 3.590 2.906 0.684 RESID 82 (R): C 177.700 177.700 177.766 -0.066 RESID 82 (R): CA 59.800 59.800 58.848 0.952 RESID 82 (R): CB 30.100 30.100 28.968 1.132 RESID 82 (R): H 9.050 9.050 8.406 0.644 RESID 83 (S): N 114.600 114.600 113.686 0.914 RESID 83 (S): HA 3.930 3.930 4.131 -0.201 RESID 83 (S): C 177.100 177.100 176.263 0.837 RESID 83 (S): CA 62.200 62.200 61.792 0.408 RESID 83 (S): CB 62.000 62.000 62.761 -0.761 RESID 83 (S): H 8.390 8.390 8.316 0.074 RESID 84 (N): N 119.700 119.700 120.653 -0.953 RESID 84 (N): HA 4.600 4.600 4.594 0.006 RESID 84 (N): C 179.100 179.100 177.901 1.199 RESID 84 (N): CA 55.400 55.400 55.969 -0.569 RESID 84 (N): CB 37.600 37.600 38.328 -0.729 RESID 84 (N): H 7.980 7.980 8.046 -0.066 RESID 85 (I): N 122.100 122.100 121.174 0.926 RESID 85 (I): HA 3.820 3.820 4.011 -0.191 RESID 85 (I): C 176.900 176.900 177.630 -0.730 RESID 85 (I): CA 64.700 64.700 65.222 -0.522 RESID 85 (I): CB 37.400 37.400 36.901 0.499 RESID 85 (I): H 7.760 7.760 7.833 -0.073 RESID 86 (C): N 119.200 119.200 117.281 1.919 RESID 86 (C): HA 3.940 3.940 3.492 0.448 RESID 86 (C): C 177.400 177.400 177.097 0.303 RESID 86 (C): CA 63.800 63.800 63.901 -0.101 RESID 86 (C): CB 26.900 26.900 27.233 -0.333 RESID 86 (C): H 8.330 8.330 7.954 0.376 RESID 87 (R): N 119.200 119.200 119.674 -0.474 RESID 87 (R): HA 4.020 4.020 4.197 -0.177 RESID 87 (R): C 178.500 178.500 177.796 0.704 RESID 87 (R): CA 59.500 59.500 58.663 0.837 RESID 87 (R): CB 30.300 30.300 29.352 0.948 RESID 87 (R): H 7.900 7.900 7.884 0.016 RESID 88 (F): N 120.300 120.300 121.590 -1.290 RESID 88 (F): HA 4.220 4.220 4.445 -0.225 RESID 88 (F): C 177.200 177.200 176.368 0.832 RESID 88 (F): CA 61.500 61.500 59.653 1.847 RESID 88 (F): CB 39.800 39.800 39.356 0.444 RESID 88 (F): H 7.760 7.760 7.974 -0.214 RESID 89 (L): N 117.900 117.900 119.128 -1.228 RESID 89 (L): HA 3.640 3.640 2.959 0.681 RESID 89 (L): C 178.700 178.700 178.622 0.078 RESID 89 (L): CA 57.400 57.400 57.499 -0.099 RESID 89 (L): CB 41.600 41.600 40.194 1.406 RESID 89 (L): H 8.590 8.590 7.793 0.797 RESID 90 (T): N 112.000 112.000 112.113 -0.113 RESID 90 (T): HA 3.980 3.980 4.132 -0.152 RESID 90 (T): C 174.900 174.900 176.405 -1.505 RESID 90 (T): CA 65.200 65.200 65.141 0.059 RESID 90 (T): CB 69.300 69.300 69.243 0.057 RESID 90 (T): H 7.690 7.690 7.367 0.323 RESID 91 (A): N 122.400 122.400 122.619 -0.219 RESID 91 (A): HA 4.270 4.270 4.270 -0.000 RESID 91 (A): C 177.500 177.500 177.515 -0.015 RESID 91 (A): CA 53.000 53.000 52.532 0.468 RESID 91 (A): CB 20.000 20.000 19.195 0.805 RESID 91 (A): H 7.220 7.220 7.536 -0.316 RESID 92 (S): N 112.900 112.900 112.689 0.211 RESID 92 (S): HA 4.130 4.130 4.196 -0.066 RESID 92 (S): CA 57.600 57.600 58.391 -0.791 RESID 92 (S): CB 64.000 64.000 62.267 1.733 RESID 92 (S): H 7.510 7.510 8.069 -0.559 RESID 93 (Q): N 125.700 125.700 123.888 1.812 RESID 93 (Q): HA 4.200 4.200 4.223 -0.023 RESID 93 (Q): C 176.700 176.700 176.516 0.184 RESID 93 (Q): CA 57.700 57.700 58.623 -0.923 RESID 93 (Q): CB 29.000 29.000 29.421 -0.421 RESID 93 (Q): H 8.710 8.710 8.414 0.296 RESID 94 (D): N 116.400 116.400 115.846 0.554 RESID 94 (D): HA 4.560 4.560 4.764 -0.204 RESID 94 (D): CA 54.000 54.000 53.964 0.036 RESID 94 (D): CB 41.700 41.700 41.305 0.395 RESID 94 (D): H 7.800 7.800 8.606 -0.806 RESID 95 (K): N 114.300 114.300 116.926 -2.626 RESID 95 (K): H 8.290 8.290 8.745 -0.455 RESID 96 (I): HA 4.320 4.320 4.434 -0.114 RESID 96 (I): C 177.000 177.000 176.659 0.341 RESID 96 (I): CA 60.800 60.800 59.934 0.865 RESID 96 (I): CB 38.100 38.100 40.981 -2.881 RESID 97 (L): N 131.100 131.100 127.743 3.357 RESID 97 (L): HA 3.120 3.120 3.739 -0.619 RESID 97 (L): C 177.200 177.200 177.302 -0.102 RESID 97 (L): CA 58.000 58.000 59.018 -1.018 RESID 97 (L): CB 42.900 42.900 42.096 0.804 RESID 97 (L): H 8.620 8.620 8.819 -0.199 RESID 98 (F): N 113.600 113.600 112.520 1.080 RESID 98 (F): HA 5.100 5.100 4.871 0.229 RESID 98 (F): C 175.400 175.400 175.301 0.099 RESID 98 (F): CA 55.700 55.700 54.728 0.972 RESID 98 (F): CB 37.600 37.600 37.546 0.054 RESID 98 (F): H 8.450 8.450 8.007 0.443 RESID 99 (K): N 119.500 119.500 123.412 -3.912 RESID 99 (K): HA 3.880 3.880 3.978 -0.098 RESID 99 (K): C 178.900 178.900 177.672 1.228 RESID 99 (K): CA 61.100 61.100 59.856 1.244 RESID 99 (K): CB 33.500 33.500 32.748 0.752 RESID 99 (K): H 6.790 6.790 7.318 -0.528 RESID 100 (D): N 117.800 117.800 119.470 -1.670 RESID 100 (D): HA 4.610 4.610 4.395 0.215 RESID 100 (D): C 179.000 179.000 178.381 0.619 RESID 100 (D): CA 57.800 57.800 57.406 0.394 RESID 100 (D): CB 40.400 40.400 39.858 0.541 RESID 100 (D): H 8.520 8.520 8.601 -0.081 RESID 101 (V): N 122.600 122.600 119.765 2.835 RESID 101 (V): HA 3.860 3.860 3.786 0.074 RESID 101 (V): C 177.100 177.100 177.952 -0.852 RESID 101 (V): CA 65.700 65.700 66.758 -1.058 RESID 101 (V): CB 32.300 32.300 31.882 0.418 RESID 101 (V): H 8.210 8.210 7.978 0.232 RESID 102 (N): N 121.000 121.000 117.424 3.576 RESID 102 (N): HA 4.560 4.560 4.866 -0.306 RESID 102 (N): C 178.500 178.500 177.933 0.567 RESID 102 (N): CA 56.200 56.200 56.271 -0.071 RESID 102 (N): CB 37.900 37.900 37.943 -0.042 RESID 102 (N): H 9.060 9.060 8.362 0.698 RESID 103 (R): N 120.700 120.700 120.336 0.364 RESID 103 (R): HA 4.160 4.160 4.196 -0.036 RESID 103 (R): C 177.900 177.900 178.285 -0.385 RESID 103 (R): CA 59.100 59.100 59.525 -0.425 RESID 103 (R): CB 29.900 29.900 30.624 -0.724 RESID 103 (R): H 7.640 7.640 8.211 -0.571 RESID 104 (K): N 119.700 119.700 120.481 -0.781 RESID 104 (K): HA 4.190 4.190 4.178 0.012 RESID 104 (K): C 179.300 179.300 179.002 0.298 RESID 104 (K): CA 60.100 60.100 59.504 0.596 RESID 104 (K): CB 32.500 32.500 32.467 0.033 RESID 104 (K): H 7.960 7.960 8.327 -0.367 RESID 105 (L): N 118.200 118.200 120.937 -2.737 RESID 105 (L): HA 4.040 4.040 4.119 -0.079 RESID 105 (L): C 178.400 178.400 178.659 -0.259 RESID 105 (L): CA 58.500 58.500 58.389 0.112 RESID 105 (L): CB 42.500 42.500 42.013 0.487 RESID 105 (L): H 8.990 8.990 8.638 0.352 RESID 106 (S): N 111.700 111.700 114.822 -3.122 RESID 106 (S): HA 3.870 3.870 4.503 -0.633 RESID 106 (S): C 177.500 177.500 176.415 1.085 RESID 106 (S): CA 61.400 61.400 62.447 -1.047 RESID 106 (S): CB 62.600 62.600 62.679 -0.079 RESID 106 (S): H 7.980 7.980 7.855 0.125 RESID 107 (D): N 122.000 122.000 121.911 0.089 RESID 107 (D): HA 4.440 4.440 4.468 -0.028 RESID 107 (D): C 179.700 179.700 178.665 1.035 RESID 107 (D): CA 57.900 57.900 57.259 0.641 RESID 107 (D): CB 40.600 40.600 40.333 0.267 RESID 107 (D): H 8.500 8.500 7.801 0.699 RESID 108 (V): N 119.200 119.200 119.050 0.150 RESID 108 (V): HA 4.010 4.010 3.860 0.150 RESID 108 (V): C 178.400 178.400 177.735 0.665 RESID 108 (V): CA 65.600 65.600 66.449 -0.849 RESID 108 (V): CB 31.500 31.500 31.299 0.201 RESID 108 (V): H 8.830 8.830 8.199 0.631 RESID 109 (W): N 121.900 121.900 121.573 0.327 RESID 109 (W): HA 4.270 4.270 3.948 0.322 RESID 109 (W): C 178.000 178.000 178.060 -0.060 RESID 109 (W): CA 60.100 60.100 59.645 0.455 RESID 109 (W): CB 29.700 29.700 29.532 0.168 RESID 109 (W): H 8.710 8.710 7.773 0.937 RESID 110 (K): N 119.500 119.500 119.531 -0.031 RESID 110 (K): HA 3.630 3.630 3.741 -0.111 RESID 110 (K): C 178.000 178.000 179.013 -1.013 RESID 110 (K): CA 60.500 60.500 59.724 0.776 RESID 110 (K): CB 32.200 32.200 32.176 0.024 RESID 110 (K): H 8.010 8.010 7.554 0.456 RESID 111 (E): N 116.700 116.700 119.293 -2.593 RESID 111 (E): HA 4.010 4.010 4.083 -0.073 RESID 111 (E): C 178.400 178.400 179.147 -0.747 RESID 111 (E): CA 58.800 58.800 58.869 -0.069 RESID 111 (E): CB 30.400 30.400 29.778 0.622 RESID 111 (E): H 7.000 7.000 7.854 -0.854 RESID 112 (L): N 119.000 119.000 121.050 -2.050 RESID 112 (L): HA 3.740 3.740 4.265 -0.525 RESID 112 (L): C 177.600 177.600 177.630 -0.030 RESID 112 (L): CA 57.800 57.800 57.276 0.524 RESID 112 (L): CB 42.200 42.200 42.252 -0.052 RESID 112 (L): H 8.380 8.380 8.117 0.263 RESID 113 (S): N 113.100 113.100 116.019 -2.919 RESID 113 (S): HA 3.190 3.190 3.505 -0.315 RESID 113 (S): C 176.300 176.300 176.427 -0.127 RESID 113 (S): CA 61.600 61.600 61.452 0.148 RESID 113 (S): CB 61.800 61.800 61.858 -0.059 RESID 113 (S): H 8.490 8.490 8.041 0.449 RESID 114 (L): N 121.500 121.500 120.881 0.619 RESID 114 (L): HA 4.020 4.020 4.034 -0.014 RESID 114 (L): C 179.100 179.100 178.274 0.826 RESID 114 (L): CA 58.000 58.000 57.645 0.355 RESID 114 (L): CB 41.800 41.800 41.157 0.643 RESID 114 (L): H 6.810 6.810 7.361 -0.551 RESID 115 (L): N 118.200 118.200 118.720 -0.520 RESID 115 (L): HA 4.060 4.060 3.876 0.184 RESID 115 (L): C 179.600 179.600 179.071 0.529 RESID 115 (L): CA 57.700 57.700 57.494 0.206 RESID 115 (L): CB 43.100 43.100 41.522 1.578 RESID 115 (L): H 7.270 7.270 7.205 0.065 RESID 116 (L): N 118.700 118.700 119.854 -1.154 RESID 116 (L): HA 3.850 3.850 3.863 -0.013 RESID 116 (L): C 179.300 179.300 179.251 0.049 RESID 116 (L): CA 57.600 57.600 58.145 -0.545 RESID 116 (L): CB 41.400 41.400 41.657 -0.257 RESID 116 (L): H 8.440 8.440 8.316 0.124 RESID 117 (Q): N 119.500 119.500 117.186 2.314 RESID 117 (Q): HA 4.340 4.340 4.193 0.147 RESID 117 (Q): C 178.200 178.200 178.403 -0.203 RESID 117 (Q): CA 58.800 58.800 58.858 -0.058 RESID 117 (Q): CB 28.800 28.800 28.681 0.119 RESID 117 (Q): H 8.030 8.030 8.185 -0.155 RESID 118 (V): N 117.600 117.600 118.854 -1.254 RESID 118 (V): HA 3.840 3.840 3.807 0.033 RESID 118 (V): C 177.900 177.900 177.532 0.368 RESID 118 (V): CA 65.400 65.400 64.927 0.473 RESID 118 (V): CB 32.900 32.900 31.843 1.056 RESID 118 (V): H 8.110 8.110 7.413 0.697 RESID 119 (E): N 116.900 116.900 119.070 -2.170 RESID 119 (E): HA 4.310 4.310 4.033 0.277 RESID 119 (E): C 177.700 177.700 178.515 -0.815 RESID 119 (E): CA 58.400 58.400 59.616 -1.216 RESID 119 (E): CB 30.700 30.700 29.669 1.031 RESID 119 (E): H 8.620 8.620 8.385 0.235 RESID 120 (Q): N 113.300 113.300 116.543 -3.243 RESID 120 (Q): HA 4.450 4.450 4.361 0.089 RESID 120 (Q): C 174.700 174.700 176.154 -1.454 RESID 120 (Q): CA 54.500 54.500 55.603 -1.103 RESID 120 (Q): CB 28.600 28.600 29.953 -1.353 RESID 120 (Q): H 7.350 7.350 8.084 -0.734 RESID 121 (R): N 114.800 114.800 115.850 -1.050 RESID 121 (R): HA 4.120 4.120 4.164 -0.044 RESID 121 (R): C 175.600 175.600 175.730 -0.130 RESID 121 (R): CA 56.600 56.600 57.197 -0.597 RESID 121 (R): CB 27.700 27.700 27.410 0.290 RESID 121 (R): H 7.410 7.410 7.715 -0.305 RESID 122 (M): N 120.300 120.300 118.012 2.288 RESID 122 (M): HA 4.600 4.600 4.778 -0.178 RESID 122 (M): CA 53.700 53.700 53.440 0.260 RESID 122 (M): CB 34.700 34.700 32.348 2.352 RESID 122 (M): H 7.760 7.760 7.453 0.307 RESID 123 (P): HA 4.480 4.480 4.397 0.083 RESID 123 (P): C 176.300 176.300 175.745 0.555 RESID 123 (P): CA 62.800 62.800 63.290 -0.490 RESID 123 (P): CB 31.300 31.300 31.689 -0.389 RESID 124 (V): N 120.000 120.000 122.118 -2.118 RESID 124 (V): HA 4.080 4.080 4.405 -0.325 RESID 124 (V): C 175.800 175.800 175.293 0.507 RESID 124 (V): CA 61.700 61.700 60.765 0.935 RESID 124 (V): CB 33.100 33.100 34.097 -0.997 RESID 124 (V): H 8.080 8.080 8.210 -0.130 RESID 125 (S): N 121.200 121.200 119.286 1.914 RESID 125 (S): HA 4.800 4.800 4.886 -0.086 RESID 125 (S): CA 56.200 56.200 55.859 0.341 RESID 125 (S): CB 63.700 63.700 63.879 -0.179 RESID 125 (S): H 8.380 8.380 8.284 0.096 RESID 126 (P): HA 4.480 4.480 4.388 0.092 RESID 126 (P): C 177.100 177.100 175.894 1.206 RESID 126 (P): CA 63.400 63.400 63.463 -0.063 RESID 126 (P): CB 31.900 31.900 29.846 2.054 RESID 127 (I): N 119.900 119.900 120.439 -0.539 RESID 127 (I): HA 4.140 4.140 4.119 0.021 RESID 127 (I): C 176.300 176.300 176.091 0.209 RESID 127 (I): CA 61.300 61.300 62.097 -0.797 RESID 127 (I): CB 38.800 38.800 36.211 2.589 RESID 127 (I): H 8.050 8.050 8.823 -0.773 RESID 128 (S): N 119.000 119.000 120.491 -1.491 RESID 128 (S): HA 4.400 4.400 4.373 0.027 RESID 128 (S): C 174.600 174.600 174.014 0.586 RESID 128 (S): CA 58.300 58.300 59.335 -1.035 RESID 128 (S): CB 63.600 63.600 61.685 1.915 RESID 128 (S): H 8.230 8.230 8.973 -0.743 RESID 129 (Q): N 122.600 122.600 118.699 3.901 RESID 129 (Q): HA 4.230 4.230 4.610 -0.380 RESID 129 (Q): C 176.200 176.200 175.621 0.579 RESID 129 (Q): CA 56.300 56.300 54.855 1.445 RESID 129 (Q): CB 29.100 29.100 30.048 -0.948 RESID 129 (Q): H 8.340 8.340 8.592 -0.252 RESID 130 (G): N 109.200 109.200 108.902 0.298 RESID 130 (G): C 175.100 175.100 174.129 0.971 RESID 130 (G): CA 45.200 45.200 45.637 -0.437 RESID 130 (G): H 8.150 8.150 8.181 -0.031 RESID 131 (A): N 124.700 124.700 124.146 0.554 RESID 131 (A): HA 4.230 4.230 3.238 0.992 RESID 131 (A): C 178.700 178.700 177.193 1.507 RESID 131 (A): CA 53.800 53.800 51.830 1.970 RESID 131 (A): CB 18.900 18.900 18.285 0.615 RESID 131 (A): H 8.070 8.070 8.547 -0.477 RESID 132 (S): N 113.200 113.200 114.940 -1.740 RESID 132 (S): HA 4.580 4.580 4.550 0.030 RESID 132 (S): C 175.700 175.700 175.523 0.177 RESID 132 (S): CA 58.500 58.500 58.332 0.168 RESID 132 (S): CB 63.800 63.800 62.515 1.285 RESID 132 (S): H 8.340 8.340 8.177 0.163 RESID 133 (W): N 122.800 122.800 122.795 0.005 RESID 133 (W): HA 4.530 4.530 4.283 0.247 RESID 133 (W): C 178.200 178.200 178.064 0.136 RESID 133 (W): CA 58.900 58.900 59.838 -0.938 RESID 133 (W): CB 29.200 29.200 27.470 1.730 RESID 133 (W): H 8.380 8.380 7.335 1.045 RESID 134 (A): N 120.600 120.600 120.763 -0.163 RESID 134 (A): HA 4.250 4.250 3.840 0.410 RESID 134 (A): C 180.700 180.700 179.704 0.996 RESID 134 (A): CA 55.700 55.700 55.538 0.162 RESID 134 (A): CB 18.000 18.000 17.622 0.378 RESID 134 (A): H 8.420 8.420 8.566 -0.146 RESID 135 (Q): N 118.900 118.900 117.045 1.855 RESID 135 (Q): HA 4.100 4.100 4.014 0.086 RESID 135 (Q): C 179.200 179.200 178.815 0.385 RESID 135 (Q): CA 59.000 59.000 58.778 0.222 RESID 135 (Q): CB 28.500 28.500 27.853 0.647 RESID 135 (Q): H 7.860 7.860 7.936 -0.076 RESID 136 (E): N 120.900 120.900 119.080 1.820 RESID 136 (E): HA 3.820 3.820 4.231 -0.411 RESID 136 (E): C 177.800 177.800 178.940 -1.140 RESID 136 (E): CA 59.000 59.000 58.967 0.033 RESID 136 (E): CB 30.000 30.000 29.642 0.358 RESID 136 (E): H 7.720 7.720 7.959 -0.239 RESID 137 (D): N 118.200 118.200 121.089 -2.889 RESID 137 (D): HA 4.460 4.460 4.445 0.015 RESID 137 (D): C 178.100 178.100 178.534 -0.434 RESID 137 (D): CA 57.200 57.200 57.550 -0.350 RESID 137 (D): CB 40.100 40.100 40.559 -0.459 RESID 137 (D): H 8.800 8.800 8.660 0.140 RESID 138 (Q): N 116.900 116.900 118.421 -1.521 RESID 138 (Q): HA 3.880 3.880 4.150 -0.270 RESID 138 (Q): C 178.400 178.400 178.310 0.090 RESID 138 (Q): CA 58.900 58.900 58.404 0.496 RESID 138 (Q): CB 28.700 28.700 28.262 0.438 RESID 138 (Q): H 7.510 7.510 8.050 -0.540 RESID 139 (Q): N 119.500 119.500 119.588 -0.088 RESID 139 (Q): HA 4.110 4.110 4.065 0.045 RESID 139 (Q): C 178.900 178.900 178.650 0.250 RESID 139 (Q): CA 58.900 58.900 59.150 -0.250 RESID 139 (Q): CB 28.600 28.600 28.649 -0.049 RESID 139 (Q): H 7.520 7.520 7.652 -0.132 RESID 140 (D): N 121.700 121.700 118.439 3.261 RESID 140 (D): HA 4.020 4.020 4.662 -0.642 RESID 140 (D): C 177.700 177.700 177.839 -0.139 RESID 140 (D): CA 57.300 57.300 56.273 1.026 RESID 140 (D): CB 40.700 40.700 40.878 -0.178 RESID 140 (D): H 9.130 9.130 8.533 0.597 RESID 141 (A): N 121.000 121.000 124.431 -3.431 RESID 141 (A): HA 4.250 4.250 4.120 0.130 RESID 141 (A): C 180.800 180.800 178.976 1.824 RESID 141 (A): CA 55.400 55.400 55.232 0.168 RESID 141 (A): CB 19.500 19.500 18.591 0.909 RESID 141 (A): H 8.720 8.720 7.831 0.889 RESID 142 (D): N 119.100 119.100 118.118 0.982 RESID 142 (D): HA 4.430 4.430 4.362 0.068 RESID 142 (D): C 178.600 178.600 179.043 -0.443 RESID 142 (D): CA 57.600 57.600 58.034 -0.434 RESID 142 (D): CB 41.300 41.300 40.702 0.598 RESID 142 (D): H 7.850 7.850 8.661 -0.811 RESID 143 (E): N 119.500 119.500 118.357 1.143 RESID 143 (E): HA 4.030 4.030 4.164 -0.134 RESID 143 (E): C 180.100 180.100 178.613 1.487 RESID 143 (E): CA 59.700 59.700 58.686 1.014 RESID 143 (E): CB 29.600 29.600 29.844 -0.244 RESID 143 (E): H 7.860 7.860 7.669 0.191 RESID 144 (D): N 121.000 121.000 121.100 -0.100 RESID 144 (D): HA 4.650 4.650 4.382 0.268 RESID 144 (D): C 179.500 179.500 178.330 1.170 RESID 144 (D): CA 57.500 57.500 57.480 0.020 RESID 144 (D): CB 41.100 41.100 40.494 0.606 RESID 144 (D): H 8.840 8.840 8.216 0.624 RESID 145 (R): N 121.400 121.400 118.441 2.959 RESID 145 (R): HA 4.130 4.130 4.241 -0.111 RESID 145 (R): C 178.700 178.700 179.218 -0.518 RESID 145 (R): CA 59.500 59.500 59.224 0.276 RESID 145 (R): CB 29.600 29.600 29.850 -0.250 RESID 145 (R): H 8.510 8.510 8.177 0.333 RESID 146 (R): N 119.400 119.400 118.895 0.505 RESID 146 (R): HA 4.110 4.110 4.202 -0.092 RESID 146 (R): C 178.400 178.400 177.873 0.527 RESID 146 (R): CA 59.400 59.400 58.725 0.675 RESID 146 (R): CB 30.200 30.200 30.159 0.041 RESID 146 (R): H 7.680 7.680 7.695 -0.015 RESID 147 (A): N 120.300 120.300 123.717 -3.417 RESID 147 (A): HA 4.310 4.310 4.180 0.130 RESID 147 (A): C 179.500 179.500 179.369 0.131 RESID 147 (A): CA 54.100 54.100 54.907 -0.807 RESID 147 (A): CB 19.100 19.100 18.666 0.434 RESID 147 (A): H 7.840 7.840 8.044 -0.204 RESID 148 (F): N 119.900 119.900 117.463 2.437 RESID 148 (F): HA 4.390 4.390 4.255 0.135 RESID 148 (F): C 176.900 176.900 177.442 -0.542 RESID 148 (F): CA 60.500 60.500 59.158 1.341 RESID 148 (F): CB 39.700 39.700 37.863 1.837 RESID 148 (F): H 8.210 8.210 8.385 -0.175 RESID 149 (Q): N 118.500 118.500 119.223 -0.723 RESID 149 (Q): HA 4.130 4.130 3.522 0.608 RESID 149 (Q): C 176.400 176.400 177.126 -0.726 RESID 149 (Q): CA 56.900 56.900 58.065 -1.165 RESID 149 (Q): CB 28.900 28.900 28.821 0.079 RESID 149 (Q): H 7.960 7.960 7.453 0.507 RESID 150 (M): N 118.000 118.000 114.082 3.918 RESID 150 (M): HA 4.360 4.360 4.515 -0.155 RESID 150 (M): C 176.300 176.300 175.930 0.370 RESID 150 (M): CA 56.000 56.000 55.727 0.273 RESID 150 (M): CB 32.800 32.800 35.057 -2.257 RESID 150 (M): H 7.760 7.760 7.519 0.241 RESID 151 (L): N 121.200 121.200 120.808 0.392 RESID 151 (L): HA 4.270 4.270 4.505 -0.235 RESID 151 (L): C 177.100 177.100 176.728 0.372 RESID 151 (L): CA 55.400 55.400 54.084 1.316 RESID 151 (L): CB 42.300 42.300 39.936 2.364 RESID 151 (L): H 7.690 7.690 8.152 -0.462 RESID 152 (R): N 121.800 121.800 122.573 -0.773 RESID 152 (R): HA 4.240 4.240 4.130 0.110 RESID 152 (R): C 176.000 176.000 177.053 -1.053 RESID 152 (R): CA 56.200 56.200 58.220 -2.020 RESID 152 (R): CB 30.900 30.900 30.288 0.612 RESID 152 (R): H 8.120 8.120 7.886 0.234 RESID 153 (R): N 123.100 123.100 118.720 4.380 RESID 153 (R): HA 4.360 4.360 4.420 -0.060 RESID 153 (R): C 174.900 174.900 174.981 -0.081 RESID 153 (R): CA 56.000 56.000 55.557 0.443 RESID 153 (R): CB 31.000 31.000 29.940 1.060 RESID 153 (R): H 8.380 8.380 7.812 0.568 N HA C CA CB H RESID 3 (N): 2.052 -0.044 1.288 1.137 0.708 -0.697 RESID 4 (L): -2.672 0.039 -0.406 -0.207 0.271 0.311 RESID 5 (K): 2.383 -0.140 0.156 1.816 0.340 0.100 RESID 6 (H): -1.293 -0.070 0.543 -0.130 0.491 -0.025 RESID 7 (I): -1.035 -0.023 -0.967 0.288 0.658 -0.431 RESID 8 (I): 1.032 0.139 0.215 -0.014 1.071 -0.473 RESID 9 (T): 0.684 -0.088 -0.377 0.755 0.054 0.671 RESID 10 (L): 0.470 -0.054 0.505 1.075 1.127 0.373 RESID 11 (G): 0.641 ----- -1.427 0.411 ----- 0.245 RESID 12 (Q): -0.243 -0.327 0.974 1.798 -0.603 0.600 RESID 13 (V): 0.612 0.103 0.829 -0.161 0.248 0.433 RESID 14 (I): 1.953 -0.261 -0.449 0.672 0.572 -0.052 RESID 15 (H): 0.560 -0.508 -0.853 2.240 -0.176 0.696 RESID 16 (K): -1.582 -0.003 0.384 0.323 0.361 -0.371 RESID 17 (R): -1.975 0.026 2.161 -0.362 0.160 -0.438 RESID 18 (C): 2.354 -0.333 -0.149 4.738 0.304 0.874 RESID 19 (E): -2.823 -0.240 -0.668 -0.564 0.605 -0.223 RESID 20 (E): 1.261 -0.105 0.229 0.104 0.746 -0.349 RESID 21 (M): 0.938 -0.016 1.486 0.584 0.627 -0.410 RESID 22 (K): -2.563 -0.331 -0.259 0.271 0.723 -0.065 RESID 23 (Y): -1.909 0.213 -0.870 -1.969 0.316 -0.206 RESID 24 (C): -0.886 -0.297 -0.287 0.631 -1.048 -0.109 RESID 25 (K): -3.675 -0.328 1.006 1.256 0.913 -0.146 RESID 26 (K): 1.960 0.068 1.842 -1.083 -1.206 2.227 RESID 27 (Q): 1.856 -0.319 1.970 0.145 3.014 2.142 RESID 28 (C): -0.310 0.411 -0.467 -0.397 -0.876 -0.198 RESID 29 (R): 0.298 -0.071 0.485 0.065 0.026 0.060 RESID 30 (R): -0.008 -0.148 -0.532 -0.990 -0.500 0.337 RESID 31 (L): 0.138 0.545 0.244 0.391 -0.122 -0.703 RESID 32 (G): -0.242 ----- -0.037 1.232 ----- -0.018 RESID 33 (H): -2.251 -0.006 1.327 -0.579 0.621 -0.212 RESID 34 (R): 2.992 -0.361 1.032 0.445 -0.021 0.152 RESID 35 (V): -2.450 0.010 -0.783 1.443 -0.201 0.501 RESID 36 (L): -1.556 0.145 0.813 0.285 0.348 -0.884 RESID 37 (G): -0.207 ----- 0.385 -0.173 ----- 0.199 RESID 38 (L): 0.547 -0.187 -1.210 0.369 -0.695 0.186 RESID 39 (I): -7.836 0.212 0.989 -0.835 0.630 -0.057 RESID 40 (K): 0.918 0.315 ----- 0.557 -0.001 -0.955 RESID 41 (P): ----- 0.076 -0.086 -0.020 0.132 ----- RESID 42 (L): -4.282 0.067 -0.303 -0.558 -0.730 -0.403 RESID 43 (E): 0.523 -0.025 0.244 -0.124 0.766 -0.001 RESID 44 (M): 0.880 0.019 0.435 -0.126 -0.297 0.074 RESID 45 (L): 1.144 -0.179 -0.671 -1.194 -1.083 -0.235 RESID 46 (Q): 0.429 -0.123 -1.606 -0.401 1.538 -0.711 RESID 47 (D): -0.870 0.201 -1.651 -1.274 0.451 0.226 RESID 48 (Q): 2.437 0.132 0.163 -0.633 -0.005 0.310 RESID 49 (G): 2.620 ----- 0.316 1.247 ----- 0.587 RESID 50 (K): -0.082 0.065 -0.253 0.785 -0.586 0.538 RESID 51 (R): -1.056 0.254 0.832 -1.326 0.781 -0.280 RESID 52 (S): 1.602 -0.069 0.726 0.736 -0.236 -0.044 RESID 53 (V): -1.312 -0.060 ----- 1.790 -0.498 -0.005 RESID 54 (P): ----- -0.161 0.659 -0.197 0.251 ----- RESID 55 (S): -0.914 -0.333 0.335 2.209 -1.524 0.876 RESID 56 (E): -0.586 0.117 1.348 -0.319 -0.369 -0.003 RESID 57 (K): 1.174 -0.128 1.097 0.537 1.034 -0.421 RESID 58 (L): 1.219 -0.009 -0.521 0.199 -0.826 0.493 RESID 59 (T): 4.735 -0.345 0.255 0.707 -0.024 0.169 RESID 60 (T): 0.627 -0.050 0.554 -0.007 -0.190 0.864 RESID 61 (A): 0.476 -0.066 0.370 0.472 0.573 0.286 RESID 62 (M): 0.652 -0.119 -0.401 -0.153 0.266 0.157 RESID 63 (N): 0.995 0.080 1.121 -0.431 -0.617 -0.455 RESID 64 (R): 2.032 0.029 0.391 0.350 0.681 0.482 RESID 65 (F): 0.844 0.200 -0.583 0.946 0.473 -0.246 RESID 66 (K): 0.332 -0.175 -1.189 1.114 0.209 -0.266 RESID 67 (A): -3.263 0.192 1.232 0.148 -0.619 -0.209 RESID 68 (A): 0.757 0.145 0.139 0.421 -0.739 -0.660 RESID 69 (L): -0.718 0.009 0.287 -0.737 -0.179 -0.130 RESID 70 (E): 1.885 0.117 1.209 0.055 0.067 0.859 RESID 71 (E): 2.879 -0.008 1.051 -0.132 0.395 0.602 RESID 72 (A): 0.859 -0.145 -1.483 0.417 -0.732 0.731 RESID 73 (N): -1.167 0.078 -0.313 0.598 0.609 -0.185 RESID 74 (G): -2.342 ----- 1.323 0.231 ----- -0.282 RESID 75 (E): 0.746 0.269 -0.604 -0.198 0.914 -0.449 RESID 76 (I): 1.575 -0.180 1.417 0.450 -0.179 0.026 RESID 77 (E): 0.823 -0.085 1.096 0.957 -0.607 0.178 RESID 78 (K): 1.761 -0.154 0.950 1.366 -0.012 -0.660 RESID 79 (F): -0.623 0.051 -1.987 1.111 -2.143 0.689 RESID 80 (S): -1.493 0.307 -0.909 0.176 -0.129 0.309 RESID 81 (N): 0.200 0.330 ----- -0.937 1.725 -0.657 RESID 82 (R): -0.178 0.684 -0.066 0.952 1.132 0.644 RESID 83 (S): 0.914 -0.201 0.837 0.408 -0.761 0.074 RESID 84 (N): -0.953 0.006 1.199 -0.569 -0.729 -0.066 RESID 85 (I): 0.926 -0.191 -0.730 -0.522 0.499 -0.073 RESID 86 (C): 1.919 0.448 0.303 -0.101 -0.333 0.376 RESID 87 (R): -0.474 -0.177 0.704 0.837 0.948 0.016 RESID 88 (F): -1.290 -0.225 0.832 1.847 0.444 -0.214 RESID 89 (L): -1.228 0.681 0.078 -0.099 1.406 0.797 RESID 90 (T): -0.113 -0.152 -1.505 0.059 0.057 0.323 RESID 91 (A): -0.219 -0.000 -0.015 0.468 0.805 -0.316 RESID 92 (S): 0.211 -0.066 ----- -0.791 1.733 -0.559 RESID 93 (Q): 1.812 -0.023 0.184 -0.923 -0.421 0.296 RESID 94 (D): 0.554 -0.204 ----- 0.036 0.395 -0.806 RESID 95 (K): -2.626 ----- ----- ----- ----- -0.455 RESID 96 (I): ----- -0.114 0.341 0.865 -2.881 ----- RESID 97 (L): 3.357 -0.619 -0.102 -1.018 0.804 -0.199 RESID 98 (F): 1.080 0.229 0.099 0.972 0.054 0.443 RESID 99 (K): -3.912 -0.098 1.228 1.244 0.752 -0.528 RESID 100 (D): -1.670 0.215 0.619 0.394 0.541 -0.081 RESID 101 (V): 2.835 0.074 -0.852 -1.058 0.418 0.232 RESID 102 (N): 3.576 -0.306 0.567 -0.071 -0.042 0.698 RESID 103 (R): 0.364 -0.036 -0.385 -0.425 -0.724 -0.571 RESID 104 (K): -0.781 0.012 0.298 0.596 0.033 -0.367 RESID 105 (L): -2.737 -0.079 -0.259 0.112 0.487 0.352 RESID 106 (S): -3.122 -0.633 1.085 -1.047 -0.079 0.125 RESID 107 (D): 0.089 -0.028 1.035 0.641 0.267 0.699 RESID 108 (V): 0.150 0.150 0.665 -0.849 0.201 0.631 RESID 109 (W): 0.327 0.322 -0.060 0.455 0.168 0.937 RESID 110 (K): -0.031 -0.111 -1.013 0.776 0.024 0.456 RESID 111 (E): -2.593 -0.073 -0.747 -0.069 0.622 -0.854 RESID 112 (L): -2.050 -0.525 -0.030 0.524 -0.052 0.263 RESID 113 (S): -2.919 -0.315 -0.127 0.148 -0.059 0.449 RESID 114 (L): 0.619 -0.014 0.826 0.355 0.643 -0.551 RESID 115 (L): -0.520 0.184 0.529 0.206 1.578 0.065 RESID 116 (L): -1.154 -0.013 0.049 -0.545 -0.257 0.124 RESID 117 (Q): 2.314 0.147 -0.203 -0.058 0.119 -0.155 RESID 118 (V): -1.254 0.033 0.368 0.473 1.056 0.697 RESID 119 (E): -2.170 0.277 -0.815 -1.216 1.031 0.235 RESID 120 (Q): -3.243 0.089 -1.454 -1.103 -1.353 -0.734 RESID 121 (R): -1.050 -0.044 -0.130 -0.597 0.290 -0.305 RESID 122 (M): 2.288 -0.178 ----- 0.260 2.352 0.307 RESID 123 (P): ----- 0.083 0.555 -0.490 -0.389 ----- RESID 124 (V): -2.118 -0.325 0.507 0.935 -0.997 -0.130 RESID 125 (S): 1.914 -0.086 ----- 0.341 -0.179 0.096 RESID 126 (P): ----- 0.092 1.206 -0.063 2.054 ----- RESID 127 (I): -0.539 0.021 0.209 -0.797 2.589 -0.773 RESID 128 (S): -1.491 0.027 0.586 -1.035 1.915 -0.743 RESID 129 (Q): 3.901 -0.380 0.579 1.445 -0.948 -0.252 RESID 130 (G): 0.298 ----- 0.971 -0.437 ----- -0.031 RESID 131 (A): 0.554 0.992 1.507 1.970 0.615 -0.477 RESID 132 (S): -1.740 0.030 0.177 0.168 1.285 0.163 RESID 133 (W): 0.005 0.247 0.136 -0.938 1.730 1.045 RESID 134 (A): -0.163 0.410 0.996 0.162 0.378 -0.146 RESID 135 (Q): 1.855 0.086 0.385 0.222 0.647 -0.076 RESID 136 (E): 1.820 -0.411 -1.140 0.033 0.358 -0.239 RESID 137 (D): -2.889 0.015 -0.434 -0.350 -0.459 0.140 RESID 138 (Q): -1.521 -0.270 0.090 0.496 0.438 -0.540 RESID 139 (Q): -0.088 0.045 0.250 -0.250 -0.049 -0.132 RESID 140 (D): 3.261 -0.642 -0.139 1.026 -0.178 0.597 RESID 141 (A): -3.431 0.130 1.824 0.168 0.909 0.889 RESID 142 (D): 0.982 0.068 -0.443 -0.434 0.598 -0.811 RESID 143 (E): 1.143 -0.134 1.487 1.014 -0.244 0.191 RESID 144 (D): -0.100 0.268 1.170 0.020 0.606 0.624 RESID 145 (R): 2.959 -0.111 -0.518 0.276 -0.250 0.333 RESID 146 (R): 0.505 -0.092 0.527 0.675 0.041 -0.015 RESID 147 (A): -3.417 0.130 0.131 -0.807 0.434 -0.204 RESID 148 (F): 2.437 0.135 -0.542 1.341 1.837 -0.175 RESID 149 (Q): -0.723 0.608 -0.726 -1.165 0.079 0.507 RESID 150 (M): 3.918 -0.155 0.370 0.273 -2.257 0.241 RESID 151 (L): 0.392 -0.235 0.372 1.316 2.364 -0.462 RESID 152 (R): -0.773 0.110 -1.053 -2.020 0.612 0.234 RESID 153 (R): 4.380 -0.060 -0.081 0.443 1.060 0.568 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 147 Average Difference: -0.012 +/- 1.947 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 157 Average Difference: 0.007 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 144 Average Difference: -0.189 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 151 Average Difference: -0.192 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 145 Average Difference: -0.231 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 147 Average Difference: -0.051 +/- 0.523 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 119.790 0.210 RESID 2 (E): HA 3.980 3.980 4.116 -0.136 RESID 2 (E): C 178.400 178.400 178.030 0.370 RESID 2 (E): CA 59.400 59.400 59.379 0.021 RESID 2 (E): CB 29.200 29.200 29.035 0.165 RESID 2 (E): H 8.140 8.140 8.958 -0.818 RESID 3 (N): N 117.300 117.300 115.319 1.981 RESID 3 (N): HA 4.640 4.640 4.661 -0.021 RESID 3 (N): C 177.900 177.900 176.507 1.393 RESID 3 (N): CA 55.800 55.800 54.708 1.092 RESID 3 (N): CB 39.000 39.000 38.218 0.782 RESID 3 (N): H 7.960 7.960 8.673 -0.713 RESID 4 (L): N 119.700 119.700 122.327 -2.627 RESID 4 (L): HA 4.030 4.030 3.992 0.038 RESID 4 (L): C 177.900 177.900 178.395 -0.495 RESID 4 (L): CA 58.400 58.400 58.631 -0.231 RESID 4 (L): CB 42.000 42.000 41.765 0.235 RESID 4 (L): H 8.450 8.450 8.118 0.332 RESID 5 (K): N 118.200 118.200 115.474 2.726 RESID 5 (K): HA 3.940 3.940 4.069 -0.129 RESID 5 (K): C 179.200 179.200 178.977 0.223 RESID 5 (K): CA 60.000 60.000 58.178 1.822 RESID 5 (K): CB 31.900 31.900 31.649 0.251 RESID 5 (K): H 7.940 7.940 7.807 0.133 RESID 6 (H): N 118.400 118.400 119.676 -1.276 RESID 6 (H): HA 4.420 4.420 4.486 -0.066 RESID 6 (H): C 178.200 178.200 177.589 0.611 RESID 6 (H): CA 59.100 59.100 59.277 -0.177 RESID 6 (H): CB 30.900 30.900 30.413 0.487 RESID 6 (H): H 7.710 7.710 7.767 -0.057 RESID 7 (I): N 120.300 120.300 121.283 -0.983 RESID 7 (I): HA 3.440 3.440 3.514 -0.074 RESID 7 (I): C 176.500 176.500 177.296 -0.796 RESID 7 (I): CA 66.000 66.000 65.550 0.450 RESID 7 (I): CB 38.700 38.700 38.052 0.648 RESID 7 (I): H 7.950 7.950 8.327 -0.377 RESID 8 (I): N 120.200 120.200 119.553 0.647 RESID 8 (I): HA 3.580 3.580 3.410 0.170 RESID 8 (I): C 178.000 178.000 177.797 0.203 RESID 8 (I): CA 65.800 65.800 66.040 -0.240 RESID 8 (I): CB 38.600 38.600 37.476 1.124 RESID 8 (I): H 8.450 8.450 8.895 -0.445 RESID 9 (T): N 115.400 115.400 114.463 0.937 RESID 9 (T): HA 3.880 3.880 3.953 -0.073 RESID 9 (T): C 176.300 176.300 176.635 -0.335 RESID 9 (T): CA 66.900 66.900 66.149 0.751 RESID 9 (T): CB 68.800 68.800 68.708 0.092 RESID 9 (T): H 8.120 8.120 7.410 0.710 RESID 10 (L): N 122.100 122.100 121.744 0.356 RESID 10 (L): HA 4.050 4.050 4.102 -0.052 RESID 10 (L): C 178.800 178.800 178.349 0.451 RESID 10 (L): CA 57.900 57.900 56.791 1.109 RESID 10 (L): CB 42.300 42.300 41.197 1.103 RESID 10 (L): H 7.950 7.950 7.469 0.481 RESID 11 (G): N 105.800 105.800 105.100 0.700 RESID 11 (G): C 174.700 174.700 176.231 -1.531 RESID 11 (G): CA 47.500 47.500 47.129 0.371 RESID 11 (G): H 8.660 8.660 8.606 0.054 RESID 12 (Q): N 119.600 119.600 119.636 -0.036 RESID 12 (Q): HA 3.990 3.990 4.319 -0.329 RESID 12 (Q): C 179.600 179.600 178.577 1.023 RESID 12 (Q): CA 59.300 59.300 57.651 1.649 RESID 12 (Q): CB 27.900 27.900 28.415 -0.515 RESID 12 (Q): H 8.050 8.050 7.391 0.659 RESID 13 (V): N 122.600 122.600 121.915 0.685 RESID 13 (V): HA 3.670 3.670 3.685 -0.015 RESID 13 (V): C 178.500 178.500 177.921 0.579 RESID 13 (V): CA 66.700 66.700 66.320 0.380 RESID 13 (V): CB 31.900 31.900 31.193 0.707 RESID 13 (V): H 8.300 8.300 7.870 0.430 RESID 14 (I): N 121.000 121.000 119.028 1.972 RESID 14 (I): HA 3.470 3.470 3.491 -0.021 RESID 14 (I): C 177.700 177.700 177.519 0.181 RESID 14 (I): CA 65.800 65.800 65.403 0.397 RESID 14 (I): CB 38.400 38.400 37.628 0.772 RESID 14 (I): H 8.480 8.480 8.709 -0.229 RESID 15 (H): N 118.900 118.900 118.336 0.564 RESID 15 (H): HA 3.900 3.900 4.321 -0.421 RESID 15 (H): C 176.200 176.200 176.853 -0.653 RESID 15 (H): CA 61.300 61.300 59.350 1.950 RESID 15 (H): CB 30.000 30.000 30.186 -0.186 RESID 15 (H): H 8.250 8.250 7.632 0.618 RESID 16 (K): N 118.500 118.500 120.532 -2.032 RESID 16 (K): HA 3.670 3.670 3.690 -0.020 RESID 16 (K): C 179.200 179.200 178.913 0.287 RESID 16 (K): CA 59.500 59.500 59.117 0.383 RESID 16 (K): CB 32.500 32.500 32.165 0.335 RESID 16 (K): H 7.820 7.820 8.284 -0.464 RESID 17 (R): N 117.600 117.600 119.004 -1.404 RESID 17 (R): HA 3.960 3.960 4.309 -0.349 RESID 17 (R): C 180.600 180.600 178.394 2.206 RESID 17 (R): CA 59.200 59.200 58.924 0.276 RESID 17 (R): CB 30.500 30.500 29.694 0.806 RESID 17 (R): H 8.330 8.330 8.786 -0.456 RESID 18 (C): N 118.100 118.100 118.136 -0.036 RESID 18 (C): HA 3.890 3.890 4.165 -0.275 RESID 18 (C): C 177.300 177.300 177.374 -0.074 RESID 18 (C): CA 65.900 65.900 63.208 2.692 RESID 18 (C): CB 27.600 27.600 27.046 0.555 RESID 18 (C): H 8.550 8.550 7.753 0.797 RESID 19 (E): N 117.900 117.900 119.349 -1.449 RESID 19 (E): HA 3.810 3.810 4.021 -0.211 RESID 19 (E): C 177.100 177.100 177.671 -0.571 RESID 19 (E): CA 58.300 58.300 59.064 -0.764 RESID 19 (E): CB 30.000 30.000 29.159 0.841 RESID 19 (E): H 7.540 7.540 8.166 -0.626 RESID 20 (E): N 115.400 115.400 113.372 2.028 RESID 20 (E): HA 4.220 4.220 4.365 -0.145 RESID 20 (E): C 177.100 177.100 177.034 0.066 RESID 20 (E): CA 55.900 55.900 55.795 0.105 RESID 20 (E): CB 30.600 30.600 29.873 0.727 RESID 20 (E): H 7.190 7.190 7.512 -0.322 RESID 21 (M): N 120.500 120.500 121.138 -0.638 RESID 21 (M): HA 4.260 4.260 4.393 -0.133 RESID 21 (M): C 177.800 177.800 177.039 0.761 RESID 21 (M): CA 56.400 56.400 55.430 0.970 RESID 21 (M): CB 33.300 33.300 32.799 0.501 RESID 21 (M): H 6.940 6.940 7.716 -0.776 RESID 22 (K): N 120.500 120.500 121.891 -1.391 RESID 22 (K): HA 3.950 3.950 4.374 -0.424 RESID 22 (K): C 175.400 175.400 174.995 0.405 RESID 22 (K): CA 57.000 57.000 56.353 0.647 RESID 22 (K): CB 33.600 33.600 32.504 1.096 RESID 22 (K): H 8.760 8.760 8.837 -0.077 RESID 23 (Y): N 115.500 115.500 117.880 -2.380 RESID 23 (Y): HA 4.910 4.910 4.726 0.184 RESID 23 (Y): C 173.700 173.700 174.961 -1.261 RESID 23 (Y): CA 55.000 55.000 57.839 -2.839 RESID 23 (Y): CB 41.900 41.900 41.657 0.243 RESID 23 (Y): H 7.260 7.260 7.564 -0.304 RESID 24 (C): N 113.600 113.600 118.084 -4.484 RESID 24 (C): HA 3.700 3.700 4.145 -0.445 RESID 24 (C): C 174.700 174.700 176.053 -1.353 RESID 24 (C): CA 60.400 60.400 59.226 1.174 RESID 24 (C): CB 26.100 26.100 26.229 -0.129 RESID 24 (C): H 8.720 8.720 9.224 -0.504 RESID 25 (K): N 115.800 115.800 119.587 -3.787 RESID 25 (K): HA 3.580 3.580 3.947 -0.367 RESID 25 (K): C 179.800 179.800 178.419 1.381 RESID 25 (K): CA 60.700 60.700 59.371 1.329 RESID 25 (K): CB 33.300 33.300 32.244 1.056 RESID 25 (K): H 8.050 8.050 8.509 -0.459 RESID 26 (K): N 121.000 121.000 119.692 1.308 RESID 26 (K): HA 3.990 3.990 3.927 0.063 RESID 26 (K): C 181.300 181.300 179.241 2.059 RESID 26 (K): CA 59.000 59.000 59.848 -0.848 RESID 26 (K): CB 30.400 30.400 31.800 -1.400 RESID 26 (K): H 10.600 10.600 8.354 2.246 RESID 27 (Q): N 120.500 120.500 117.282 3.218 RESID 27 (Q): HA 3.970 3.970 4.239 -0.269 RESID 27 (Q): C 180.200 180.200 178.537 1.663 RESID 27 (Q): CA 59.300 59.300 58.938 0.362 RESID 27 (Q): CB 32.100 32.100 28.846 3.254 RESID 27 (Q): H 9.890 9.890 8.345 1.545 RESID 28 (C): N 118.800 118.800 120.323 -1.523 RESID 28 (C): HA 4.210 4.210 3.994 0.216 RESID 28 (C): C 176.200 176.200 176.790 -0.590 RESID 28 (C): CA 64.300 64.300 62.984 1.316 RESID 28 (C): CB 26.800 26.800 27.706 -0.905 RESID 28 (C): H 8.550 8.550 8.798 -0.248 RESID 29 (R): N 119.300 119.300 119.731 -0.431 RESID 29 (R): HA 3.870 3.870 3.902 -0.032 RESID 29 (R): C 178.900 178.900 178.194 0.706 RESID 29 (R): CA 59.300 59.300 59.388 -0.088 RESID 29 (R): CB 29.200 29.200 29.373 -0.173 RESID 29 (R): H 8.700 8.700 8.712 -0.012 RESID 30 (R): N 119.700 119.700 119.543 0.157 RESID 30 (R): HA 3.890 3.890 4.076 -0.186 RESID 30 (R): C 178.000 178.000 178.469 -0.469 RESID 30 (R): CA 58.200 58.200 59.300 -1.100 RESID 30 (R): CB 29.100 29.100 29.811 -0.711 RESID 30 (R): H 7.810 7.810 7.276 0.534 RESID 31 (L): N 120.600 120.600 121.311 -0.711 RESID 31 (L): HA 4.040 4.040 3.518 0.522 RESID 31 (L): C 178.400 178.400 178.160 0.240 RESID 31 (L): CA 58.300 58.300 57.963 0.337 RESID 31 (L): CB 40.200 40.200 40.371 -0.171 RESID 31 (L): H 7.310 7.310 8.397 -1.087 RESID 32 (G): N 105.200 105.200 105.029 0.171 RESID 32 (G): C 175.600 175.600 175.975 -0.375 RESID 32 (G): CA 48.400 48.400 47.383 1.017 RESID 32 (G): H 7.960 7.960 7.893 0.067 RESID 33 (H): N 120.500 120.500 122.536 -2.036 RESID 33 (H): HA 4.230 4.230 4.289 -0.059 RESID 33 (H): C 179.400 179.400 177.838 1.562 RESID 33 (H): CA 59.600 59.600 59.904 -0.304 RESID 33 (H): CB 30.600 30.600 30.233 0.367 RESID 33 (H): H 8.340 8.340 7.682 0.658 RESID 34 (R): N 121.900 121.900 119.755 2.145 RESID 34 (R): HA 3.870 3.870 3.902 -0.032 RESID 34 (R): C 179.600 179.600 178.729 0.871 RESID 34 (R): CA 59.500 59.500 59.688 -0.188 RESID 34 (R): CB 30.100 30.100 29.618 0.482 RESID 34 (R): H 8.680 8.680 8.706 -0.026 RESID 35 (V): N 118.500 118.500 119.903 -1.403 RESID 35 (V): HA 3.410 3.410 3.441 -0.031 RESID 35 (V): C 177.600 177.600 177.820 -0.220 RESID 35 (V): CA 67.800 67.800 66.299 1.501 RESID 35 (V): CB 31.300 31.300 31.511 -0.211 RESID 35 (V): H 8.500 8.500 8.151 0.349 RESID 36 (L): N 118.300 118.300 119.871 -1.571 RESID 36 (L): HA 3.900 3.900 3.702 0.198 RESID 36 (L): C 179.600 179.600 179.205 0.395 RESID 36 (L): CA 58.000 58.000 57.617 0.383 RESID 36 (L): CB 41.400 41.400 41.193 0.207 RESID 36 (L): H 7.890 7.890 8.433 -0.543 RESID 37 (G): N 104.900 104.900 104.838 0.062 RESID 37 (G): C 175.700 175.700 175.201 0.499 RESID 37 (G): CA 46.700 46.700 46.742 -0.042 RESID 37 (G): H 7.760 7.760 8.024 -0.264 RESID 38 (L): N 120.500 120.500 119.062 1.438 RESID 38 (L): HA 3.590 3.590 3.522 0.068 RESID 38 (L): C 176.900 176.900 177.916 -1.016 RESID 38 (L): CA 56.500 56.500 55.863 0.637 RESID 38 (L): CB 41.600 41.600 42.207 -0.607 RESID 38 (L): H 7.720 7.720 7.429 0.291 RESID 39 (I): N 108.700 108.700 116.230 -7.530 RESID 39 (I): HA 4.190 4.190 4.004 0.186 RESID 39 (I): C 178.100 178.100 176.996 1.104 RESID 39 (I): CA 62.700 62.700 63.337 -0.637 RESID 39 (I): CB 38.500 38.500 37.888 0.612 RESID 39 (I): H 7.540 7.540 7.464 0.076 RESID 40 (K): N 122.800 122.800 121.975 0.825 RESID 40 (K): HA 4.430 4.430 4.113 0.317 RESID 40 (K): CA 60.700 60.700 59.869 0.831 RESID 40 (K): CB 29.400 29.400 29.413 -0.013 RESID 40 (K): H 7.600 7.600 8.153 -0.553 RESID 41 (P): HA 4.430 4.430 4.347 0.083 RESID 41 (P): C 178.700 178.700 179.277 -0.577 RESID 41 (P): CA 65.500 65.500 65.471 0.029 RESID 41 (P): CB 31.600 31.600 31.379 0.221 RESID 42 (L): N 114.400 114.400 119.257 -4.857 RESID 42 (L): HA 4.060 4.060 4.001 0.059 RESID 42 (L): C 178.800 178.800 179.039 -0.239 RESID 42 (L): CA 57.100 57.100 57.819 -0.719 RESID 42 (L): CB 40.300 40.300 41.075 -0.775 RESID 42 (L): H 7.200 7.200 7.744 -0.544 RESID 43 (E): N 119.200 119.200 118.091 1.109 RESID 43 (E): HA 3.920 3.920 3.969 -0.049 RESID 43 (E): C 179.100 179.100 178.778 0.322 RESID 43 (E): CA 59.500 59.500 59.668 -0.168 RESID 43 (E): CB 30.100 30.100 29.302 0.798 RESID 43 (E): H 8.120 8.120 7.907 0.213 RESID 44 (M): N 116.500 116.500 115.207 1.293 RESID 44 (M): HA 4.310 4.310 4.236 0.074 RESID 44 (M): C 177.900 177.900 177.344 0.556 RESID 44 (M): CA 57.600 57.600 57.743 -0.143 RESID 44 (M): CB 32.500 32.500 32.898 -0.398 RESID 44 (M): H 7.600 7.600 7.793 -0.193 RESID 45 (L): N 119.900 119.900 117.254 2.646 RESID 45 (L): HA 4.150 4.150 4.231 -0.081 RESID 45 (L): C 178.000 178.000 179.182 -1.182 RESID 45 (L): CA 56.600 56.600 57.410 -0.810 RESID 45 (L): CB 42.000 42.000 42.766 -0.766 RESID 45 (L): H 7.620 7.620 7.770 -0.150 RESID 46 (Q): N 118.300 118.300 118.108 0.192 RESID 46 (Q): HA 4.020 4.020 4.153 -0.133 RESID 46 (Q): C 176.500 176.500 177.054 -0.554 RESID 46 (Q): CA 57.700 57.700 58.159 -0.459 RESID 46 (Q): CB 29.500 29.500 28.359 1.141 RESID 46 (Q): H 7.950 7.950 8.489 -0.539 RESID 47 (D): N 119.000 119.000 119.148 -0.148 RESID 47 (D): HA 4.570 4.570 4.552 0.018 RESID 47 (D): C 176.900 176.900 177.398 -0.498 RESID 47 (D): CA 55.300 55.300 56.497 -1.197 RESID 47 (D): CB 41.300 41.300 41.214 0.086 RESID 47 (D): H 7.890 7.890 7.873 0.017 RESID 48 (Q): N 119.500 119.500 116.962 2.538 RESID 48 (Q): HA 4.230 4.230 4.379 -0.149 RESID 48 (Q): C 177.200 177.200 177.095 0.105 RESID 48 (Q): CA 56.700 56.700 56.250 0.450 RESID 48 (Q): CB 29.300 29.300 29.378 -0.078 RESID 48 (Q): H 8.080 8.080 7.623 0.457 RESID 49 (G): N 108.100 108.100 109.187 -1.087 RESID 49 (G): C 174.300 174.300 174.757 -0.457 RESID 49 (G): CA 46.000 46.000 45.016 0.984 RESID 49 (G): H 8.270 8.270 8.075 0.195 RESID 50 (K): N 120.200 120.200 125.066 -4.866 RESID 50 (K): HA 4.320 4.320 4.289 0.031 RESID 50 (K): C 176.400 176.400 176.319 0.081 RESID 50 (K): CA 56.500 56.500 56.558 -0.058 RESID 50 (K): CB 32.900 32.900 31.349 1.551 RESID 50 (K): H 8.130 8.130 8.634 -0.504 RESID 51 (R): N 121.300 121.300 120.674 0.626 RESID 51 (R): HA 4.460 4.460 4.603 -0.143 RESID 51 (R): C 176.100 176.100 173.793 2.307 RESID 51 (R): CA 56.000 56.000 55.356 0.644 RESID 51 (R): CB 31.200 31.200 33.641 -2.441 RESID 51 (R): H 8.260 8.260 7.959 0.301 RESID 52 (S): N 116.900 116.900 114.108 2.792 RESID 52 (S): HA 4.550 4.550 4.635 -0.085 RESID 52 (S): C 173.900 173.900 173.064 0.836 RESID 52 (S): CA 57.800 57.800 58.878 -1.078 RESID 52 (S): CB 64.300 64.300 63.540 0.760 RESID 52 (S): H 8.150 8.150 8.331 -0.181 RESID 53 (V): N 124.300 124.300 123.809 0.491 RESID 53 (V): HA 4.290 4.290 4.442 -0.152 RESID 53 (V): CA 60.400 60.400 59.484 0.916 RESID 53 (V): CB 32.500 32.500 31.934 0.566 RESID 53 (V): H 8.420 8.420 8.704 -0.284 RESID 54 (P): HA 4.490 4.490 4.521 -0.031 RESID 54 (P): C 176.600 176.600 176.514 0.086 RESID 54 (P): CA 62.500 62.500 62.182 0.318 RESID 54 (P): CB 32.600 32.600 30.055 2.545 RESID 55 (S): N 119.500 119.500 117.754 1.746 RESID 55 (S): HA 4.370 4.370 4.352 0.018 RESID 55 (S): C 175.500 175.500 175.700 -0.200 RESID 55 (S): CA 58.200 58.200 57.780 0.420 RESID 55 (S): CB 64.200 64.200 64.069 0.131 RESID 55 (S): H 8.970 8.970 8.254 0.716 RESID 56 (E): N 123.000 123.000 122.438 0.562 RESID 56 (E): HA 4.140 4.140 4.069 0.071 RESID 56 (E): C 179.300 179.300 178.425 0.875 RESID 56 (E): CA 59.700 59.700 59.541 0.159 RESID 56 (E): CB 29.200 29.200 29.606 -0.406 RESID 56 (E): H 9.030 9.030 9.020 0.010 RESID 57 (K): N 118.900 118.900 118.398 0.502 RESID 57 (K): HA 4.000 4.000 4.135 -0.135 RESID 57 (K): C 179.400 179.400 178.274 1.126 RESID 57 (K): CA 59.600 59.600 58.797 0.803 RESID 57 (K): CB 32.700 32.700 31.931 0.769 RESID 57 (K): H 8.150 8.150 8.450 -0.300 RESID 58 (L): N 122.800 122.800 120.137 2.663 RESID 58 (L): HA 4.100 4.100 4.100 -0.000 RESID 58 (L): C 178.200 178.200 178.168 0.032 RESID 58 (L): CA 58.300 58.300 58.232 0.068 RESID 58 (L): CB 40.500 40.500 41.518 -1.018 RESID 58 (L): H 8.420 8.420 8.187 0.233 RESID 59 (T): N 117.800 117.800 113.498 4.302 RESID 59 (T): HA 3.730 3.730 3.976 -0.246 RESID 59 (T): C 176.800 176.800 176.553 0.247 RESID 59 (T): CA 67.500 67.500 66.566 0.934 RESID 59 (T): CB 68.400 68.400 68.269 0.131 RESID 59 (T): H 8.600 8.600 7.676 0.924 RESID 60 (T): N 118.300 118.300 117.340 0.960 RESID 60 (T): HA 3.980 3.980 4.018 -0.038 RESID 60 (T): C 176.400 176.400 176.003 0.397 RESID 60 (T): CA 66.900 66.900 66.590 0.310 RESID 60 (T): CB 68.400 68.400 68.710 -0.310 RESID 60 (T): H 8.390 8.390 7.586 0.804 RESID 61 (A): N 124.900 124.900 124.435 0.465 RESID 61 (A): HA 4.120 4.120 4.067 0.053 RESID 61 (A): C 180.000 180.000 179.430 0.570 RESID 61 (A): CA 55.800 55.800 55.367 0.432 RESID 61 (A): CB 18.800 18.800 18.267 0.533 RESID 61 (A): H 8.090 8.090 7.718 0.372 RESID 62 (M): N 118.300 118.300 117.595 0.705 RESID 62 (M): HA 4.110 4.110 4.241 -0.131 RESID 62 (M): C 178.300 178.300 178.705 -0.405 RESID 62 (M): CA 59.600 59.600 59.775 -0.175 RESID 62 (M): CB 32.500 32.500 32.251 0.249 RESID 62 (M): H 8.820 8.820 8.638 0.182 RESID 63 (N): N 119.500 119.500 118.559 0.941 RESID 63 (N): HA 4.580 4.580 4.517 0.063 RESID 63 (N): C 179.000 179.000 177.855 1.145 RESID 63 (N): CA 56.300 56.300 56.616 -0.316 RESID 63 (N): CB 37.700 37.700 38.238 -0.538 RESID 63 (N): H 8.320 8.320 8.784 -0.464 RESID 64 (R): N 122.500 122.500 120.516 1.984 RESID 64 (R): HA 4.190 4.190 4.163 0.027 RESID 64 (R): C 179.300 179.300 179.086 0.214 RESID 64 (R): CA 59.700 59.700 59.381 0.319 RESID 64 (R): CB 30.700 30.700 30.072 0.628 RESID 64 (R): H 8.560 8.560 8.133 0.427 RESID 65 (F): N 123.100 123.100 122.463 0.637 RESID 65 (F): HA 4.470 4.470 4.313 0.157 RESID 65 (F): C 176.400 176.400 176.967 -0.567 RESID 65 (F): CA 60.600 60.600 59.467 1.133 RESID 65 (F): CB 39.400 39.400 38.959 0.441 RESID 65 (F): H 8.560 8.560 8.828 -0.268 RESID 66 (K): N 119.800 119.800 119.700 0.100 RESID 66 (K): HA 3.620 3.620 3.794 -0.174 RESID 66 (K): C 177.600 177.600 178.875 -1.275 RESID 66 (K): CA 60.700 60.700 59.669 1.031 RESID 66 (K): CB 32.500 32.500 32.299 0.201 RESID 66 (K): H 8.610 8.610 8.894 -0.284 RESID 67 (A): N 119.000 119.000 121.868 -2.868 RESID 67 (A): HA 4.230 4.230 4.051 0.179 RESID 67 (A): C 180.400 180.400 179.079 1.321 RESID 67 (A): CA 55.000 55.000 54.763 0.237 RESID 67 (A): CB 18.000 18.000 18.627 -0.627 RESID 67 (A): H 8.000 8.000 8.291 -0.291 RESID 68 (A): N 122.200 122.200 122.110 0.090 RESID 68 (A): HA 4.190 4.190 4.035 0.155 RESID 68 (A): C 179.800 179.800 179.672 0.128 RESID 68 (A): CA 55.200 55.200 54.861 0.339 RESID 68 (A): CB 17.800 17.800 18.490 -0.690 RESID 68 (A): H 7.950 7.950 8.452 -0.502 RESID 69 (L): N 118.900 118.900 118.758 0.142 RESID 69 (L): HA 3.850 3.850 3.849 0.001 RESID 69 (L): C 179.200 179.200 178.729 0.471 RESID 69 (L): CA 57.500 57.500 58.371 -0.871 RESID 69 (L): CB 41.400 41.400 41.446 -0.046 RESID 69 (L): H 8.020 8.020 8.475 -0.455 RESID 70 (E): N 120.500 120.500 118.352 2.148 RESID 70 (E): HA 3.940 3.940 3.831 0.109 RESID 70 (E): C 180.500 180.500 179.077 1.423 RESID 70 (E): CA 59.900 59.900 59.969 -0.069 RESID 70 (E): CB 29.200 29.200 28.958 0.242 RESID 70 (E): H 8.590 8.590 7.987 0.603 RESID 71 (E): N 122.200 122.200 119.649 2.551 RESID 71 (E): HA 4.070 4.070 4.073 -0.003 RESID 71 (E): C 179.600 179.600 178.326 1.274 RESID 71 (E): CA 59.400 59.400 59.306 0.095 RESID 71 (E): CB 29.400 29.400 29.070 0.330 RESID 71 (E): H 8.300 8.300 7.461 0.839 RESID 72 (A): N 122.800 122.800 121.514 1.286 RESID 72 (A): HA 3.890 3.890 3.959 -0.069 RESID 72 (A): C 178.500 178.500 179.644 -1.144 RESID 72 (A): CA 55.700 55.700 55.378 0.322 RESID 72 (A): CB 17.200 17.200 17.888 -0.688 RESID 72 (A): H 8.330 8.330 7.604 0.726 RESID 73 (N): N 115.700 115.700 117.365 -1.665 RESID 73 (N): HA 4.450 4.450 4.310 0.140 RESID 73 (N): C 177.600 177.600 177.716 -0.116 RESID 73 (N): CA 56.300 56.300 56.741 -0.441 RESID 73 (N): CB 38.900 38.900 38.437 0.463 RESID 73 (N): H 8.460 8.460 8.801 -0.341 RESID 74 (G): N 105.500 105.500 108.278 -2.778 RESID 74 (G): C 177.100 177.100 176.462 0.638 RESID 74 (G): CA 47.000 47.000 46.877 0.123 RESID 74 (G): H 8.070 8.070 8.588 -0.518 RESID 75 (E): N 123.500 123.500 122.381 1.119 RESID 75 (E): HA 4.110 4.110 3.879 0.231 RESID 75 (E): C 178.500 178.500 179.253 -0.753 RESID 75 (E): CA 58.700 58.700 59.118 -0.418 RESID 75 (E): CB 29.900 29.900 29.638 0.262 RESID 75 (E): H 8.110 8.110 8.390 -0.280 RESID 76 (I): N 120.300 120.300 119.832 0.468 RESID 76 (I): HA 3.820 3.820 3.857 -0.037 RESID 76 (I): C 178.300 178.300 177.899 0.401 RESID 76 (I): CA 65.500 65.500 65.296 0.204 RESID 76 (I): CB 37.900 37.900 38.126 -0.226 RESID 76 (I): H 8.330 8.330 8.667 -0.337 RESID 77 (E): N 119.400 119.400 120.434 -1.034 RESID 77 (E): HA 3.920 3.920 4.059 -0.139 RESID 77 (E): C 180.200 180.200 178.168 2.032 RESID 77 (E): CA 59.700 59.700 58.911 0.789 RESID 77 (E): CB 29.300 29.300 29.864 -0.564 RESID 77 (E): H 7.860 7.860 8.079 -0.219 RESID 78 (K): N 121.600 121.600 118.015 3.585 RESID 78 (K): HA 3.900 3.900 4.075 -0.175 RESID 78 (K): C 179.200 179.200 178.090 1.110 RESID 78 (K): CA 59.900 59.900 58.390 1.510 RESID 78 (K): CB 32.300 32.300 32.452 -0.152 RESID 78 (K): H 7.760 7.760 8.224 -0.464 RESID 79 (F): N 115.900 115.900 116.904 -1.004 RESID 79 (F): HA 4.680 4.680 4.652 0.028 RESID 79 (F): C 174.100 174.100 176.480 -2.380 RESID 79 (F): CA 58.200 58.200 57.579 0.621 RESID 79 (F): CB 36.900 36.900 39.729 -2.829 RESID 79 (F): H 8.170 8.170 7.476 0.694 RESID 80 (S): N 113.300 113.300 114.492 -1.192 RESID 80 (S): HA 4.500 4.500 4.271 0.229 RESID 80 (S): C 173.700 173.700 174.512 -0.812 RESID 80 (S): CA 60.500 60.500 61.322 -0.822 RESID 80 (S): CB 63.400 63.400 63.630 -0.230 RESID 80 (S): H 7.700 7.700 7.551 0.149 RESID 81 (N): N 119.500 119.500 119.739 -0.239 RESID 81 (N): HA 4.970 4.970 4.735 0.235 RESID 81 (N): CA 52.100 52.100 52.763 -0.663 RESID 81 (N): CB 40.300 40.300 39.128 1.172 RESID 81 (N): H 7.290 7.290 7.976 -0.686 RESID 82 (R): N 127.400 127.400 127.422 -0.022 RESID 82 (R): HA 3.590 3.590 3.193 0.397 RESID 82 (R): C 177.700 177.700 177.670 0.030 RESID 82 (R): CA 59.800 59.800 59.291 0.509 RESID 82 (R): CB 30.100 30.100 29.388 0.712 RESID 82 (R): H 9.050 9.050 8.692 0.358 RESID 83 (S): N 114.600 114.600 112.793 1.807 RESID 83 (S): HA 3.930 3.930 4.217 -0.287 RESID 83 (S): C 177.100 177.100 175.676 1.424 RESID 83 (S): CA 62.200 62.200 60.802 1.398 RESID 83 (S): CB 62.000 62.000 62.789 -0.789 RESID 83 (S): H 8.390 8.390 8.339 0.050 RESID 84 (N): N 119.700 119.700 118.373 1.327 RESID 84 (N): HA 4.600 4.600 4.704 -0.104 RESID 84 (N): C 179.100 179.100 177.256 1.844 RESID 84 (N): CA 55.400 55.400 55.032 0.368 RESID 84 (N): CB 37.600 37.600 39.045 -1.445 RESID 84 (N): H 7.980 7.980 8.079 -0.099 RESID 85 (I): N 122.100 122.100 122.084 0.016 RESID 85 (I): HA 3.820 3.820 3.947 -0.127 RESID 85 (I): C 176.900 176.900 177.423 -0.523 RESID 85 (I): CA 64.700 64.700 65.529 -0.829 RESID 85 (I): CB 37.400 37.400 36.694 0.706 RESID 85 (I): H 7.760 7.760 7.660 0.100 RESID 86 (C): N 119.200 119.200 118.078 1.122 RESID 86 (C): HA 3.940 3.940 3.654 0.286 RESID 86 (C): C 177.400 177.400 176.492 0.908 RESID 86 (C): CA 63.800 63.800 62.425 1.375 RESID 86 (C): CB 26.900 26.900 27.021 -0.121 RESID 86 (C): H 8.330 8.330 7.696 0.634 RESID 87 (R): N 119.200 119.200 118.654 0.546 RESID 87 (R): HA 4.020 4.020 4.136 -0.116 RESID 87 (R): C 178.500 178.500 178.610 -0.110 RESID 87 (R): CA 59.500 59.500 59.308 0.192 RESID 87 (R): CB 30.300 30.300 30.241 0.059 RESID 87 (R): H 7.900 7.900 7.562 0.338 RESID 88 (F): N 120.300 120.300 121.631 -1.331 RESID 88 (F): HA 4.220 4.220 4.388 -0.168 RESID 88 (F): C 177.200 177.200 177.171 0.029 RESID 88 (F): CA 61.500 61.500 60.299 1.201 RESID 88 (F): CB 39.800 39.800 38.834 0.966 RESID 88 (F): H 7.760 7.760 8.621 -0.861 RESID 89 (L): N 117.900 117.900 120.214 -2.314 RESID 89 (L): HA 3.640 3.640 3.085 0.555 RESID 89 (L): C 178.700 178.700 178.820 -0.120 RESID 89 (L): CA 57.400 57.400 57.621 -0.221 RESID 89 (L): CB 41.600 41.600 40.756 0.844 RESID 89 (L): H 8.590 8.590 8.115 0.475 RESID 90 (T): N 112.000 112.000 113.814 -1.814 RESID 90 (T): HA 3.980 3.980 3.912 0.068 RESID 90 (T): C 174.900 174.900 176.240 -1.340 RESID 90 (T): CA 65.200 65.200 65.948 -0.748 RESID 90 (T): CB 69.300 69.300 68.886 0.414 RESID 90 (T): H 7.690 7.690 7.268 0.422 RESID 91 (A): N 122.400 122.400 121.472 0.928 RESID 91 (A): HA 4.270 4.270 4.259 0.011 RESID 91 (A): C 177.500 177.500 177.526 -0.026 RESID 91 (A): CA 53.000 53.000 52.942 0.058 RESID 91 (A): CB 20.000 20.000 19.030 0.970 RESID 91 (A): H 7.220 7.220 7.737 -0.517 RESID 92 (S): N 112.900 112.900 112.665 0.235 RESID 92 (S): HA 4.130 4.130 4.268 -0.138 RESID 92 (S): CA 57.600 57.600 58.889 -1.289 RESID 92 (S): CB 64.000 64.000 61.405 2.595 RESID 92 (S): H 7.510 7.510 7.918 -0.408 RESID 93 (Q): N 125.700 125.700 122.923 2.777 RESID 93 (Q): HA 4.200 4.200 4.177 0.023 RESID 93 (Q): C 176.700 176.700 176.508 0.192 RESID 93 (Q): CA 57.700 57.700 59.000 -1.300 RESID 93 (Q): CB 29.000 29.000 29.481 -0.481 RESID 93 (Q): H 8.710 8.710 8.415 0.295 RESID 94 (D): N 116.400 116.400 114.286 2.114 RESID 94 (D): HA 4.560 4.560 4.788 -0.228 RESID 94 (D): CA 54.000 54.000 54.101 -0.101 RESID 94 (D): CB 41.700 41.700 41.927 -0.227 RESID 94 (D): H 7.800 7.800 8.440 -0.640 RESID 95 (K): N 114.300 114.300 115.882 -1.582 RESID 95 (K): H 8.290 8.290 8.704 -0.414 RESID 96 (I): HA 4.320 4.320 4.442 -0.122 RESID 96 (I): C 177.000 177.000 176.944 0.056 RESID 96 (I): CA 60.800 60.800 59.827 0.973 RESID 96 (I): CB 38.100 38.100 39.573 -1.473 RESID 97 (L): N 131.100 131.100 126.690 4.410 RESID 97 (L): HA 3.120 3.120 3.352 -0.232 RESID 97 (L): C 177.200 177.200 177.692 -0.492 RESID 97 (L): CA 58.000 58.000 58.405 -0.405 RESID 97 (L): CB 42.900 42.900 41.870 1.030 RESID 97 (L): H 8.620 8.620 9.003 -0.383 RESID 98 (F): N 113.600 113.600 111.340 2.260 RESID 98 (F): HA 5.100 5.100 4.901 0.199 RESID 98 (F): C 175.400 175.400 175.378 0.022 RESID 98 (F): CA 55.700 55.700 55.044 0.656 RESID 98 (F): CB 37.600 37.600 37.006 0.594 RESID 98 (F): H 8.450 8.450 7.715 0.735 RESID 99 (K): N 119.500 119.500 123.822 -4.322 RESID 99 (K): HA 3.880 3.880 3.814 0.066 RESID 99 (K): C 178.900 178.900 177.845 1.055 RESID 99 (K): CA 61.100 61.100 61.182 -0.082 RESID 99 (K): CB 33.500 33.500 32.261 1.239 RESID 99 (K): H 6.790 6.790 7.191 -0.401 RESID 100 (D): N 117.800 117.800 118.980 -1.180 RESID 100 (D): HA 4.610 4.610 4.468 0.142 RESID 100 (D): C 179.000 179.000 178.589 0.411 RESID 100 (D): CA 57.800 57.800 57.270 0.529 RESID 100 (D): CB 40.400 40.400 40.226 0.174 RESID 100 (D): H 8.520 8.520 8.840 -0.320 RESID 101 (V): N 122.600 122.600 119.273 3.327 RESID 101 (V): HA 3.860 3.860 3.834 0.026 RESID 101 (V): C 177.100 177.100 178.054 -0.954 RESID 101 (V): CA 65.700 65.700 66.207 -0.507 RESID 101 (V): CB 32.300 32.300 31.913 0.386 RESID 101 (V): H 8.210 8.210 7.829 0.381 RESID 102 (N): N 121.000 121.000 118.636 2.364 RESID 102 (N): HA 4.560 4.560 4.837 -0.277 RESID 102 (N): C 178.500 178.500 178.339 0.161 RESID 102 (N): CA 56.200 56.200 56.595 -0.395 RESID 102 (N): CB 37.900 37.900 38.600 -0.700 RESID 102 (N): H 9.060 9.060 8.869 0.191 RESID 103 (R): N 120.700 120.700 119.410 1.290 RESID 103 (R): HA 4.160 4.160 4.316 -0.156 RESID 103 (R): C 177.900 177.900 178.193 -0.293 RESID 103 (R): CA 59.100 59.100 58.430 0.670 RESID 103 (R): CB 29.900 29.900 30.581 -0.681 RESID 103 (R): H 7.640 7.640 8.259 -0.619 RESID 104 (K): N 119.700 119.700 120.879 -1.179 RESID 104 (K): HA 4.190 4.190 4.256 -0.066 RESID 104 (K): C 179.300 179.300 178.819 0.481 RESID 104 (K): CA 60.100 60.100 59.696 0.404 RESID 104 (K): CB 32.500 32.500 32.681 -0.181 RESID 104 (K): H 7.960 7.960 8.347 -0.387 RESID 105 (L): N 118.200 118.200 121.226 -3.026 RESID 105 (L): HA 4.040 4.040 4.241 -0.201 RESID 105 (L): C 178.400 178.400 178.422 -0.022 RESID 105 (L): CA 58.500 58.500 58.273 0.227 RESID 105 (L): CB 42.500 42.500 42.087 0.413 RESID 105 (L): H 8.990 8.990 9.080 -0.090 RESID 106 (S): N 111.700 111.700 114.049 -2.349 RESID 106 (S): HA 3.870 3.870 4.359 -0.489 RESID 106 (S): C 177.500 177.500 176.590 0.910 RESID 106 (S): CA 61.400 61.400 61.684 -0.284 RESID 106 (S): CB 62.600 62.600 62.447 0.153 RESID 106 (S): H 7.980 7.980 7.899 0.081 RESID 107 (D): N 122.000 122.000 122.530 -0.530 RESID 107 (D): HA 4.440 4.440 4.358 0.082 RESID 107 (D): C 179.700 179.700 178.519 1.181 RESID 107 (D): CA 57.900 57.900 57.204 0.696 RESID 107 (D): CB 40.600 40.600 40.894 -0.294 RESID 107 (D): H 8.500 8.500 7.640 0.860 RESID 108 (V): N 119.200 119.200 118.477 0.723 RESID 108 (V): HA 4.010 4.010 3.813 0.197 RESID 108 (V): C 178.400 178.400 177.709 0.691 RESID 108 (V): CA 65.600 65.600 66.473 -0.873 RESID 108 (V): CB 31.500 31.500 31.143 0.357 RESID 108 (V): H 8.830 8.830 7.689 1.141 RESID 109 (W): N 121.900 121.900 121.961 -0.061 RESID 109 (W): HA 4.270 4.270 3.939 0.331 RESID 109 (W): C 178.000 178.000 177.730 0.270 RESID 109 (W): CA 60.100 60.100 59.939 0.161 RESID 109 (W): CB 29.700 29.700 29.418 0.282 RESID 109 (W): H 8.710 8.710 7.885 0.825 RESID 110 (K): N 119.500 119.500 118.576 0.924 RESID 110 (K): HA 3.630 3.630 3.712 -0.082 RESID 110 (K): C 178.000 178.000 179.055 -1.055 RESID 110 (K): CA 60.500 60.500 59.760 0.740 RESID 110 (K): CB 32.200 32.200 32.077 0.123 RESID 110 (K): H 8.010 8.010 7.817 0.193 RESID 111 (E): N 116.700 116.700 118.221 -1.521 RESID 111 (E): HA 4.010 4.010 4.114 -0.104 RESID 111 (E): C 178.400 178.400 178.595 -0.195 RESID 111 (E): CA 58.800 58.800 58.156 0.645 RESID 111 (E): CB 30.400 30.400 30.031 0.369 RESID 111 (E): H 7.000 7.000 7.612 -0.612 RESID 112 (L): N 119.000 119.000 121.326 -2.326 RESID 112 (L): HA 3.740 3.740 4.171 -0.431 RESID 112 (L): C 177.600 177.600 177.678 -0.078 RESID 112 (L): CA 57.800 57.800 57.147 0.653 RESID 112 (L): CB 42.200 42.200 42.070 0.130 RESID 112 (L): H 8.380 8.380 8.172 0.208 RESID 113 (S): N 113.100 113.100 114.985 -1.885 RESID 113 (S): HA 3.190 3.190 3.522 -0.332 RESID 113 (S): C 176.300 176.300 175.999 0.301 RESID 113 (S): CA 61.600 61.600 61.175 0.425 RESID 113 (S): CB 61.800 61.800 62.004 -0.204 RESID 113 (S): H 8.490 8.490 8.004 0.486 RESID 114 (L): N 121.500 121.500 121.282 0.218 RESID 114 (L): HA 4.020 4.020 4.208 -0.188 RESID 114 (L): C 179.100 179.100 177.473 1.627 RESID 114 (L): CA 58.000 58.000 57.253 0.747 RESID 114 (L): CB 41.800 41.800 40.642 1.158 RESID 114 (L): H 6.810 6.810 7.118 -0.308 RESID 115 (L): N 118.200 118.200 118.372 -0.172 RESID 115 (L): HA 4.060 4.060 4.036 0.024 RESID 115 (L): C 179.600 179.600 178.938 0.662 RESID 115 (L): CA 57.700 57.700 57.035 0.665 RESID 115 (L): CB 43.100 43.100 41.898 1.202 RESID 115 (L): H 7.270 7.270 7.107 0.163 RESID 116 (L): N 118.700 118.700 120.701 -2.001 RESID 116 (L): HA 3.850 3.850 3.850 0.000 RESID 116 (L): C 179.300 179.300 179.342 -0.042 RESID 116 (L): CA 57.600 57.600 58.201 -0.601 RESID 116 (L): CB 41.400 41.400 41.697 -0.297 RESID 116 (L): H 8.440 8.440 8.017 0.423 RESID 117 (Q): N 119.500 119.500 116.650 2.850 RESID 117 (Q): HA 4.340 4.340 4.296 0.044 RESID 117 (Q): C 178.200 178.200 178.447 -0.247 RESID 117 (Q): CA 58.800 58.800 58.760 0.040 RESID 117 (Q): CB 28.800 28.800 28.496 0.304 RESID 117 (Q): H 8.030 8.030 8.336 -0.306 RESID 118 (V): N 117.600 117.600 119.330 -1.730 RESID 118 (V): HA 3.840 3.840 3.824 0.016 RESID 118 (V): C 177.900 177.900 177.842 0.058 RESID 118 (V): CA 65.400 65.400 65.438 -0.038 RESID 118 (V): CB 32.900 32.900 31.599 1.301 RESID 118 (V): H 8.110 8.110 7.431 0.679 RESID 119 (E): N 116.900 116.900 118.490 -1.590 RESID 119 (E): HA 4.310 4.310 4.108 0.202 RESID 119 (E): C 177.700 177.700 178.696 -0.996 RESID 119 (E): CA 58.400 58.400 58.709 -0.309 RESID 119 (E): CB 30.700 30.700 29.444 1.256 RESID 119 (E): H 8.620 8.620 8.537 0.083 RESID 120 (Q): N 113.300 113.300 116.529 -3.229 RESID 120 (Q): HA 4.450 4.450 4.372 0.078 RESID 120 (Q): C 174.700 174.700 176.754 -2.054 RESID 120 (Q): CA 54.500 54.500 55.316 -0.816 RESID 120 (Q): CB 28.600 28.600 29.605 -1.005 RESID 120 (Q): H 7.350 7.350 8.053 -0.703 RESID 121 (R): N 114.800 114.800 114.241 0.559 RESID 121 (R): HA 4.120 4.120 4.131 -0.011 RESID 121 (R): C 175.600 175.600 175.754 -0.154 RESID 121 (R): CA 56.600 56.600 56.948 -0.348 RESID 121 (R): CB 27.700 27.700 26.974 0.726 RESID 121 (R): H 7.410 7.410 8.016 -0.606 RESID 122 (M): N 120.300 120.300 117.708 2.592 RESID 122 (M): HA 4.600 4.600 4.822 -0.222 RESID 122 (M): CA 53.700 53.700 53.440 0.260 RESID 122 (M): CB 34.700 34.700 32.625 2.075 RESID 122 (M): H 7.760 7.760 7.436 0.324 RESID 123 (P): HA 4.480 4.480 4.493 -0.013 RESID 123 (P): C 176.300 176.300 176.285 0.015 RESID 123 (P): CA 62.800 62.800 63.062 -0.263 RESID 123 (P): CB 31.300 31.300 31.506 -0.206 RESID 124 (V): N 120.000 120.000 121.794 -1.794 RESID 124 (V): HA 4.080 4.080 4.329 -0.249 RESID 124 (V): C 175.800 175.800 174.768 1.032 RESID 124 (V): CA 61.700 61.700 60.886 0.814 RESID 124 (V): CB 33.100 33.100 34.411 -1.311 RESID 124 (V): H 8.080 8.080 8.158 -0.078 RESID 125 (S): N 121.200 121.200 118.516 2.684 RESID 125 (S): HA 4.800 4.800 4.944 -0.144 RESID 125 (S): CA 56.200 56.200 55.322 0.878 RESID 125 (S): CB 63.700 63.700 64.341 -0.641 RESID 125 (S): H 8.380 8.380 8.366 0.014 RESID 126 (P): HA 4.480 4.480 4.236 0.244 RESID 126 (P): C 177.100 177.100 176.839 0.261 RESID 126 (P): CA 63.400 63.400 64.237 -0.837 RESID 126 (P): CB 31.900 31.900 30.557 1.343 RESID 127 (I): N 119.900 119.900 121.004 -1.104 RESID 127 (I): HA 4.140 4.140 3.745 0.395 RESID 127 (I): C 176.300 176.300 177.076 -0.776 RESID 127 (I): CA 61.300 61.300 64.587 -3.287 RESID 127 (I): CB 38.800 38.800 36.673 2.127 RESID 127 (I): H 8.050 8.050 8.574 -0.524 RESID 128 (S): N 119.000 119.000 114.403 4.597 RESID 128 (S): HA 4.400 4.400 4.065 0.335 RESID 128 (S): C 174.600 174.600 174.694 -0.094 RESID 128 (S): CA 58.300 58.300 60.476 -2.176 RESID 128 (S): CB 63.600 63.600 62.383 1.217 RESID 128 (S): H 8.230 8.230 8.787 -0.557 RESID 129 (Q): N 122.600 122.600 119.664 2.936 RESID 129 (Q): HA 4.230 4.230 4.556 -0.326 RESID 129 (Q): C 176.200 176.200 176.108 0.092 RESID 129 (Q): CA 56.300 56.300 54.617 1.683 RESID 129 (Q): CB 29.100 29.100 28.793 0.308 RESID 129 (Q): H 8.340 8.340 8.114 0.226 RESID 130 (G): N 109.200 109.200 106.977 2.223 RESID 130 (G): C 175.100 175.100 174.365 0.735 RESID 130 (G): CA 45.200 45.200 45.251 -0.051 RESID 130 (G): H 8.150 8.150 8.334 -0.184 RESID 131 (A): N 124.700 124.700 125.069 -0.369 RESID 131 (A): HA 4.230 4.230 2.910 1.320 RESID 131 (A): C 178.700 178.700 177.290 1.410 RESID 131 (A): CA 53.800 53.800 51.886 1.914 RESID 131 (A): CB 18.900 18.900 18.151 0.749 RESID 131 (A): H 8.070 8.070 8.539 -0.469 RESID 132 (S): N 113.200 113.200 114.641 -1.441 RESID 132 (S): HA 4.580 4.580 4.385 0.195 RESID 132 (S): C 175.700 175.700 175.516 0.184 RESID 132 (S): CA 58.500 58.500 58.689 -0.189 RESID 132 (S): CB 63.800 63.800 62.606 1.194 RESID 132 (S): H 8.340 8.340 8.137 0.203 RESID 133 (W): N 122.800 122.800 122.686 0.114 RESID 133 (W): HA 4.530 4.530 4.337 0.193 RESID 133 (W): C 178.200 178.200 177.626 0.574 RESID 133 (W): CA 58.900 58.900 60.113 -1.213 RESID 133 (W): CB 29.200 29.200 27.525 1.675 RESID 133 (W): H 8.380 8.380 7.219 1.161 RESID 134 (A): N 120.600 120.600 121.275 -0.675 RESID 134 (A): HA 4.250 4.250 3.907 0.343 RESID 134 (A): C 180.700 180.700 179.962 0.738 RESID 134 (A): CA 55.700 55.700 55.158 0.542 RESID 134 (A): CB 18.000 18.000 17.801 0.199 RESID 134 (A): H 8.420 8.420 8.421 -0.001 RESID 135 (Q): N 118.900 118.900 117.815 1.085 RESID 135 (Q): HA 4.100 4.100 4.034 0.066 RESID 135 (Q): C 179.200 179.200 178.784 0.416 RESID 135 (Q): CA 59.000 59.000 59.110 -0.110 RESID 135 (Q): CB 28.500 28.500 28.849 -0.348 RESID 135 (Q): H 7.860 7.860 8.059 -0.199 RESID 136 (E): N 120.900 120.900 119.623 1.277 RESID 136 (E): HA 3.820 3.820 4.170 -0.350 RESID 136 (E): C 177.800 177.800 178.947 -1.147 RESID 136 (E): CA 59.000 59.000 58.944 0.056 RESID 136 (E): CB 30.000 30.000 29.718 0.282 RESID 136 (E): H 7.720 7.720 7.656 0.064 RESID 137 (D): N 118.200 118.200 120.829 -2.629 RESID 137 (D): HA 4.460 4.460 4.322 0.138 RESID 137 (D): C 178.100 178.100 178.745 -0.645 RESID 137 (D): CA 57.200 57.200 58.075 -0.875 RESID 137 (D): CB 40.100 40.100 40.595 -0.495 RESID 137 (D): H 8.800 8.800 8.805 -0.005 RESID 138 (Q): N 116.900 116.900 118.031 -1.131 RESID 138 (Q): HA 3.880 3.880 3.995 -0.115 RESID 138 (Q): C 178.400 178.400 178.470 -0.070 RESID 138 (Q): CA 58.900 58.900 58.523 0.377 RESID 138 (Q): CB 28.700 28.700 28.683 0.017 RESID 138 (Q): H 7.510 7.510 7.576 -0.066 RESID 139 (Q): N 119.500 119.500 119.454 0.046 RESID 139 (Q): HA 4.110 4.110 3.989 0.121 RESID 139 (Q): C 178.900 178.900 178.866 0.034 RESID 139 (Q): CA 58.900 58.900 58.970 -0.070 RESID 139 (Q): CB 28.600 28.600 28.505 0.095 RESID 139 (Q): H 7.520 7.520 7.653 -0.133 RESID 140 (D): N 121.700 121.700 117.935 3.765 RESID 140 (D): HA 4.020 4.020 4.662 -0.642 RESID 140 (D): C 177.700 177.700 177.068 0.632 RESID 140 (D): CA 57.300 57.300 56.009 1.291 RESID 140 (D): CB 40.700 40.700 40.880 -0.180 RESID 140 (D): H 9.130 9.130 8.365 0.765 RESID 141 (A): N 121.000 121.000 123.260 -2.260 RESID 141 (A): HA 4.250 4.250 4.174 0.076 RESID 141 (A): C 180.800 180.800 178.733 2.067 RESID 141 (A): CA 55.400 55.400 54.686 0.714 RESID 141 (A): CB 19.500 19.500 19.186 0.314 RESID 141 (A): H 8.720 8.720 7.428 1.292 RESID 142 (D): N 119.100 119.100 118.849 0.251 RESID 142 (D): HA 4.430 4.430 4.326 0.104 RESID 142 (D): C 178.600 178.600 178.576 0.024 RESID 142 (D): CA 57.600 57.600 57.811 -0.211 RESID 142 (D): CB 41.300 41.300 40.618 0.682 RESID 142 (D): H 7.850 7.850 8.698 -0.848 RESID 143 (E): N 119.500 119.500 117.838 1.662 RESID 143 (E): HA 4.030 4.030 4.125 -0.094 RESID 143 (E): C 180.100 180.100 178.702 1.398 RESID 143 (E): CA 59.700 59.700 58.954 0.746 RESID 143 (E): CB 29.600 29.600 29.666 -0.066 RESID 143 (E): H 7.860 7.860 7.667 0.193 RESID 144 (D): N 121.000 121.000 120.438 0.562 RESID 144 (D): HA 4.650 4.650 4.450 0.200 RESID 144 (D): C 179.500 179.500 178.363 1.137 RESID 144 (D): CA 57.500 57.500 57.324 0.176 RESID 144 (D): CB 41.100 41.100 40.780 0.320 RESID 144 (D): H 8.840 8.840 7.434 1.406 RESID 145 (R): N 121.400 121.400 118.676 2.724 RESID 145 (R): HA 4.130 4.130 3.916 0.214 RESID 145 (R): C 178.700 178.700 178.716 -0.016 RESID 145 (R): CA 59.500 59.500 59.337 0.163 RESID 145 (R): CB 29.600 29.600 29.533 0.067 RESID 145 (R): H 8.510 8.510 8.164 0.346 RESID 146 (R): N 119.400 119.400 118.922 0.478 RESID 146 (R): HA 4.110 4.110 4.121 -0.011 RESID 146 (R): C 178.400 178.400 178.156 0.244 RESID 146 (R): CA 59.400 59.400 58.817 0.583 RESID 146 (R): CB 30.200 30.200 29.408 0.792 RESID 146 (R): H 7.680 7.680 7.777 -0.097 RESID 147 (A): N 120.300 120.300 122.593 -2.293 RESID 147 (A): HA 4.310 4.310 4.046 0.264 RESID 147 (A): C 179.500 179.500 179.507 -0.007 RESID 147 (A): CA 54.100 54.100 54.556 -0.456 RESID 147 (A): CB 19.100 19.100 18.251 0.849 RESID 147 (A): H 7.840 7.840 8.048 -0.208 RESID 148 (F): N 119.900 119.900 116.957 2.943 RESID 148 (F): HA 4.390 4.390 4.735 -0.345 RESID 148 (F): C 176.900 176.900 177.803 -0.903 RESID 148 (F): CA 60.500 60.500 59.873 0.627 RESID 148 (F): CB 39.700 39.700 38.880 0.820 RESID 148 (F): H 8.210 8.210 7.844 0.366 RESID 149 (Q): N 118.500 118.500 119.183 -0.683 RESID 149 (Q): HA 4.130 4.130 3.981 0.149 RESID 149 (Q): C 176.400 176.400 176.790 -0.390 RESID 149 (Q): CA 56.900 56.900 58.477 -1.577 RESID 149 (Q): CB 28.900 28.900 29.471 -0.571 RESID 149 (Q): H 7.960 7.960 8.540 -0.580 RESID 150 (M): N 118.000 118.000 110.831 7.169 RESID 150 (M): HA 4.360 4.360 4.658 -0.298 RESID 150 (M): C 176.300 176.300 176.103 0.197 RESID 150 (M): CA 56.000 56.000 55.612 0.388 RESID 150 (M): CB 32.800 32.800 34.996 -2.196 RESID 150 (M): H 7.760 7.760 7.467 0.293 RESID 151 (L): N 121.200 121.200 122.143 -0.943 RESID 151 (L): HA 4.270 4.270 4.613 -0.343 RESID 151 (L): C 177.100 177.100 175.691 1.409 RESID 151 (L): CA 55.400 55.400 53.743 1.657 RESID 151 (L): CB 42.300 42.300 41.257 1.043 RESID 151 (L): H 7.690 7.690 7.984 -0.294 RESID 152 (R): N 121.800 121.800 125.996 -4.196 RESID 152 (R): HA 4.240 4.240 4.405 -0.165 RESID 152 (R): C 176.000 176.000 176.082 -0.082 RESID 152 (R): CA 56.200 56.200 56.587 -0.387 RESID 152 (R): CB 30.900 30.900 29.577 1.323 RESID 152 (R): H 8.120 8.120 8.809 -0.689 RESID 153 (R): N 123.100 123.100 120.948 2.152 RESID 153 (R): HA 4.360 4.360 4.475 -0.115 RESID 153 (R): C 174.900 174.900 174.430 0.470 RESID 153 (R): CA 56.000 56.000 56.288 -0.288 RESID 153 (R): CB 31.000 31.000 30.750 0.250 RESID 153 (R): H 8.380 8.380 7.794 0.586 N HA C CA CB H RESID 3 (N): 1.981 -0.021 1.393 1.092 0.782 -0.713 RESID 4 (L): -2.627 0.038 -0.495 -0.231 0.235 0.332 RESID 5 (K): 2.726 -0.129 0.223 1.822 0.251 0.133 RESID 6 (H): -1.276 -0.066 0.611 -0.177 0.487 -0.057 RESID 7 (I): -0.983 -0.074 -0.796 0.450 0.648 -0.377 RESID 8 (I): 0.647 0.170 0.203 -0.240 1.124 -0.445 RESID 9 (T): 0.937 -0.073 -0.335 0.751 0.092 0.710 RESID 10 (L): 0.356 -0.052 0.451 1.109 1.103 0.481 RESID 11 (G): 0.700 ----- -1.531 0.371 ----- 0.054 RESID 12 (Q): -0.036 -0.329 1.023 1.649 -0.515 0.659 RESID 13 (V): 0.685 -0.015 0.579 0.380 0.707 0.430 RESID 14 (I): 1.972 -0.021 0.181 0.397 0.772 -0.229 RESID 15 (H): 0.564 -0.421 -0.653 1.950 -0.186 0.618 RESID 16 (K): -2.032 -0.020 0.287 0.383 0.335 -0.464 RESID 17 (R): -1.404 -0.349 2.206 0.276 0.806 -0.456 RESID 18 (C): -0.036 -0.275 -0.074 2.692 0.555 0.797 RESID 19 (E): -1.449 -0.211 -0.571 -0.764 0.841 -0.626 RESID 20 (E): 2.028 -0.145 0.066 0.105 0.727 -0.322 RESID 21 (M): -0.638 -0.133 0.761 0.970 0.501 -0.776 RESID 22 (K): -1.391 -0.424 0.405 0.647 1.096 -0.077 RESID 23 (Y): -2.380 0.184 -1.261 -2.839 0.243 -0.304 RESID 24 (C): -4.484 -0.445 -1.353 1.174 -0.129 -0.504 RESID 25 (K): -3.787 -0.367 1.381 1.329 1.056 -0.459 RESID 26 (K): 1.308 0.063 2.059 -0.848 -1.400 2.246 RESID 27 (Q): 3.218 -0.269 1.663 0.362 3.254 1.545 RESID 28 (C): -1.523 0.216 -0.590 1.316 -0.905 -0.248 RESID 29 (R): -0.431 -0.032 0.706 -0.088 -0.173 -0.012 RESID 30 (R): 0.157 -0.186 -0.469 -1.100 -0.711 0.534 RESID 31 (L): -0.711 0.522 0.240 0.337 -0.171 -1.087 RESID 32 (G): 0.171 ----- -0.375 1.017 ----- 0.067 RESID 33 (H): -2.036 -0.059 1.562 -0.304 0.367 0.658 RESID 34 (R): 2.145 -0.032 0.871 -0.188 0.482 -0.026 RESID 35 (V): -1.403 -0.031 -0.220 1.501 -0.211 0.349 RESID 36 (L): -1.571 0.198 0.395 0.383 0.207 -0.543 RESID 37 (G): 0.062 ----- 0.499 -0.042 ----- -0.264 RESID 38 (L): 1.438 0.068 -1.016 0.637 -0.607 0.291 RESID 39 (I): -7.530 0.186 1.104 -0.637 0.612 0.076 RESID 40 (K): 0.825 0.317 ----- 0.831 -0.013 -0.553 RESID 41 (P): ----- 0.083 -0.577 0.029 0.221 ----- RESID 42 (L): -4.857 0.059 -0.239 -0.719 -0.775 -0.544 RESID 43 (E): 1.109 -0.049 0.322 -0.168 0.798 0.213 RESID 44 (M): 1.293 0.074 0.556 -0.143 -0.398 -0.193 RESID 45 (L): 2.646 -0.081 -1.182 -0.810 -0.766 -0.150 RESID 46 (Q): 0.192 -0.133 -0.554 -0.459 1.141 -0.539 RESID 47 (D): -0.148 0.018 -0.498 -1.197 0.086 0.017 RESID 48 (Q): 2.538 -0.149 0.105 0.450 -0.078 0.457 RESID 49 (G): -1.087 ----- -0.457 0.984 ----- 0.195 RESID 50 (K): -4.866 0.031 0.081 -0.058 1.551 -0.504 RESID 51 (R): 0.626 -0.143 2.307 0.644 -2.441 0.301 RESID 52 (S): 2.792 -0.085 0.836 -1.078 0.760 -0.181 RESID 53 (V): 0.491 -0.152 ----- 0.916 0.566 -0.284 RESID 54 (P): ----- -0.031 0.086 0.318 2.545 ----- RESID 55 (S): 1.746 0.018 -0.200 0.420 0.131 0.716 RESID 56 (E): 0.562 0.071 0.875 0.159 -0.406 0.010 RESID 57 (K): 0.502 -0.135 1.126 0.803 0.769 -0.300 RESID 58 (L): 2.663 -0.000 0.032 0.068 -1.018 0.233 RESID 59 (T): 4.302 -0.246 0.247 0.934 0.131 0.924 RESID 60 (T): 0.960 -0.038 0.397 0.310 -0.310 0.804 RESID 61 (A): 0.465 0.053 0.570 0.432 0.533 0.372 RESID 62 (M): 0.705 -0.131 -0.405 -0.175 0.249 0.182 RESID 63 (N): 0.941 0.063 1.145 -0.316 -0.538 -0.464 RESID 64 (R): 1.984 0.027 0.214 0.319 0.628 0.427 RESID 65 (F): 0.637 0.157 -0.567 1.133 0.441 -0.268 RESID 66 (K): 0.100 -0.174 -1.275 1.031 0.201 -0.284 RESID 67 (A): -2.868 0.179 1.321 0.237 -0.627 -0.291 RESID 68 (A): 0.090 0.155 0.128 0.339 -0.690 -0.502 RESID 69 (L): 0.142 0.001 0.471 -0.871 -0.046 -0.455 RESID 70 (E): 2.148 0.109 1.423 -0.069 0.242 0.603 RESID 71 (E): 2.551 -0.003 1.274 0.095 0.330 0.839 RESID 72 (A): 1.286 -0.069 -1.144 0.322 -0.688 0.726 RESID 73 (N): -1.665 0.140 -0.116 -0.441 0.463 -0.341 RESID 74 (G): -2.778 ----- 0.638 0.123 ----- -0.518 RESID 75 (E): 1.119 0.231 -0.753 -0.418 0.262 -0.280 RESID 76 (I): 0.468 -0.037 0.401 0.204 -0.226 -0.337 RESID 77 (E): -1.034 -0.139 2.032 0.789 -0.564 -0.219 RESID 78 (K): 3.585 -0.175 1.110 1.510 -0.152 -0.464 RESID 79 (F): -1.004 0.028 -2.380 0.621 -2.829 0.694 RESID 80 (S): -1.192 0.229 -0.812 -0.822 -0.230 0.149 RESID 81 (N): -0.239 0.235 ----- -0.663 1.172 -0.686 RESID 82 (R): -0.022 0.397 0.030 0.509 0.712 0.358 RESID 83 (S): 1.807 -0.287 1.424 1.398 -0.789 0.050 RESID 84 (N): 1.327 -0.104 1.844 0.368 -1.445 -0.099 RESID 85 (I): 0.016 -0.127 -0.523 -0.829 0.706 0.100 RESID 86 (C): 1.122 0.286 0.908 1.375 -0.121 0.634 RESID 87 (R): 0.546 -0.116 -0.110 0.192 0.059 0.338 RESID 88 (F): -1.331 -0.168 0.029 1.201 0.966 -0.861 RESID 89 (L): -2.314 0.555 -0.120 -0.221 0.844 0.475 RESID 90 (T): -1.814 0.068 -1.340 -0.748 0.414 0.422 RESID 91 (A): 0.928 0.011 -0.026 0.058 0.970 -0.517 RESID 92 (S): 0.235 -0.138 ----- -1.289 2.595 -0.408 RESID 93 (Q): 2.777 0.023 0.192 -1.300 -0.481 0.295 RESID 94 (D): 2.114 -0.228 ----- -0.101 -0.227 -0.640 RESID 95 (K): -1.582 ----- ----- ----- ----- -0.414 RESID 96 (I): ----- -0.122 0.056 0.973 -1.473 ----- RESID 97 (L): 4.410 -0.232 -0.492 -0.405 1.030 -0.383 RESID 98 (F): 2.260 0.199 0.022 0.656 0.594 0.735 RESID 99 (K): -4.322 0.066 1.055 -0.082 1.239 -0.401 RESID 100 (D): -1.180 0.142 0.411 0.529 0.174 -0.320 RESID 101 (V): 3.327 0.026 -0.954 -0.507 0.386 0.381 RESID 102 (N): 2.364 -0.277 0.161 -0.395 -0.700 0.191 RESID 103 (R): 1.290 -0.156 -0.293 0.670 -0.681 -0.619 RESID 104 (K): -1.179 -0.066 0.481 0.404 -0.181 -0.387 RESID 105 (L): -3.026 -0.201 -0.022 0.227 0.413 -0.090 RESID 106 (S): -2.349 -0.489 0.910 -0.284 0.153 0.081 RESID 107 (D): -0.530 0.082 1.181 0.696 -0.294 0.860 RESID 108 (V): 0.723 0.197 0.691 -0.873 0.357 1.141 RESID 109 (W): -0.061 0.331 0.270 0.161 0.282 0.825 RESID 110 (K): 0.924 -0.082 -1.055 0.740 0.123 0.193 RESID 111 (E): -1.521 -0.104 -0.195 0.645 0.369 -0.612 RESID 112 (L): -2.326 -0.431 -0.078 0.653 0.130 0.208 RESID 113 (S): -1.885 -0.332 0.301 0.425 -0.204 0.486 RESID 114 (L): 0.218 -0.188 1.627 0.747 1.158 -0.308 RESID 115 (L): -0.172 0.024 0.662 0.665 1.202 0.163 RESID 116 (L): -2.001 0.000 -0.042 -0.601 -0.297 0.423 RESID 117 (Q): 2.850 0.044 -0.247 0.040 0.304 -0.306 RESID 118 (V): -1.730 0.016 0.058 -0.038 1.301 0.679 RESID 119 (E): -1.590 0.202 -0.996 -0.309 1.256 0.083 RESID 120 (Q): -3.229 0.078 -2.054 -0.816 -1.005 -0.703 RESID 121 (R): 0.559 -0.011 -0.154 -0.348 0.726 -0.606 RESID 122 (M): 2.592 -0.222 ----- 0.260 2.075 0.324 RESID 123 (P): ----- -0.013 0.015 -0.263 -0.206 ----- RESID 124 (V): -1.794 -0.249 1.032 0.814 -1.311 -0.078 RESID 125 (S): 2.684 -0.144 ----- 0.878 -0.641 0.014 RESID 126 (P): ----- 0.244 0.261 -0.837 1.343 ----- RESID 127 (I): -1.104 0.395 -0.776 -3.287 2.127 -0.524 RESID 128 (S): 4.597 0.335 -0.094 -2.176 1.217 -0.557 RESID 129 (Q): 2.936 -0.326 0.092 1.683 0.308 0.226 RESID 130 (G): 2.223 ----- 0.735 -0.051 ----- -0.184 RESID 131 (A): -0.369 1.320 1.410 1.914 0.749 -0.469 RESID 132 (S): -1.441 0.195 0.184 -0.189 1.194 0.203 RESID 133 (W): 0.114 0.193 0.574 -1.213 1.675 1.161 RESID 134 (A): -0.675 0.343 0.738 0.542 0.199 -0.001 RESID 135 (Q): 1.085 0.066 0.416 -0.110 -0.348 -0.199 RESID 136 (E): 1.277 -0.350 -1.147 0.056 0.282 0.064 RESID 137 (D): -2.629 0.138 -0.645 -0.875 -0.495 -0.005 RESID 138 (Q): -1.131 -0.115 -0.070 0.377 0.017 -0.066 RESID 139 (Q): 0.046 0.121 0.034 -0.070 0.095 -0.133 RESID 140 (D): 3.765 -0.642 0.632 1.291 -0.180 0.765 RESID 141 (A): -2.260 0.076 2.067 0.714 0.314 1.292 RESID 142 (D): 0.251 0.104 0.024 -0.211 0.682 -0.848 RESID 143 (E): 1.662 -0.094 1.398 0.746 -0.066 0.193 RESID 144 (D): 0.562 0.200 1.137 0.176 0.320 1.406 RESID 145 (R): 2.724 0.214 -0.016 0.163 0.067 0.346 RESID 146 (R): 0.478 -0.011 0.244 0.583 0.792 -0.097 RESID 147 (A): -2.293 0.264 -0.007 -0.456 0.849 -0.208 RESID 148 (F): 2.943 -0.345 -0.903 0.627 0.820 0.366 RESID 149 (Q): -0.683 0.149 -0.390 -1.577 -0.571 -0.580 RESID 150 (M): 7.169 -0.298 0.197 0.388 -2.196 0.293 RESID 151 (L): -0.943 -0.343 1.409 1.657 1.043 -0.294 RESID 152 (R): -4.196 -0.165 -0.082 -0.387 1.323 -0.689 RESID 153 (R): 2.152 -0.115 0.470 -0.288 0.250 0.586 DATA CS_STAT_INFO N RMS: 2.131 ppm Count: 147 Average Difference: -0.113 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 157 Average Difference: 0.011 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 144 Average Difference: -0.199 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 151 Average Difference: -0.174 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 145 Average Difference: -0.242 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 147 Average Difference: -0.030 +/- 0.545 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 119.938 0.062 RESID 2 (E): HA 3.980 3.980 4.038 -0.058 RESID 2 (E): C 178.400 178.400 177.686 0.714 RESID 2 (E): CA 59.400 59.400 59.343 0.057 RESID 2 (E): CB 29.200 29.200 29.297 -0.097 RESID 2 (E): H 8.140 8.140 8.870 -0.730 RESID 3 (N): N 117.300 117.300 114.799 2.501 RESID 3 (N): HA 4.640 4.640 4.721 -0.081 RESID 3 (N): C 177.900 177.900 176.510 1.390 RESID 3 (N): CA 55.800 55.800 54.583 1.217 RESID 3 (N): CB 39.000 39.000 38.262 0.738 RESID 3 (N): H 7.960 7.960 8.623 -0.663 RESID 4 (L): N 119.700 119.700 122.481 -2.781 RESID 4 (L): HA 4.030 4.030 3.995 0.035 RESID 4 (L): C 177.900 177.900 178.355 -0.455 RESID 4 (L): CA 58.400 58.400 58.691 -0.291 RESID 4 (L): CB 42.000 42.000 41.797 0.203 RESID 4 (L): H 8.450 8.450 8.117 0.333 RESID 5 (K): N 118.200 118.200 116.839 1.361 RESID 5 (K): HA 3.940 3.940 4.046 -0.106 RESID 5 (K): C 179.200 179.200 179.585 -0.385 RESID 5 (K): CA 60.000 60.000 58.606 1.393 RESID 5 (K): CB 31.900 31.900 31.489 0.411 RESID 5 (K): H 7.940 7.940 7.826 0.114 RESID 6 (H): N 118.400 118.400 119.678 -1.278 RESID 6 (H): HA 4.420 4.420 4.516 -0.096 RESID 6 (H): C 178.200 178.200 177.669 0.531 RESID 6 (H): CA 59.100 59.100 58.636 0.464 RESID 6 (H): CB 30.900 30.900 30.261 0.639 RESID 6 (H): H 7.710 7.710 7.783 -0.073 RESID 7 (I): N 120.300 120.300 121.437 -1.137 RESID 7 (I): HA 3.440 3.440 3.484 -0.044 RESID 7 (I): C 176.500 176.500 177.490 -0.990 RESID 7 (I): CA 66.000 66.000 65.605 0.395 RESID 7 (I): CB 38.700 38.700 37.944 0.756 RESID 7 (I): H 7.950 7.950 8.351 -0.401 RESID 8 (I): N 120.200 120.200 119.354 0.846 RESID 8 (I): HA 3.580 3.580 3.462 0.118 RESID 8 (I): C 178.000 178.000 177.864 0.136 RESID 8 (I): CA 65.800 65.800 65.927 -0.126 RESID 8 (I): CB 38.600 38.600 37.553 1.048 RESID 8 (I): H 8.450 8.450 8.883 -0.433 RESID 9 (T): N 115.400 115.400 114.574 0.826 RESID 9 (T): HA 3.880 3.880 3.949 -0.069 RESID 9 (T): C 176.300 176.300 176.635 -0.335 RESID 9 (T): CA 66.900 66.900 66.276 0.624 RESID 9 (T): CB 68.800 68.800 68.909 -0.109 RESID 9 (T): H 8.120 8.120 7.457 0.663 RESID 10 (L): N 122.100 122.100 121.762 0.338 RESID 10 (L): HA 4.050 4.050 4.088 -0.038 RESID 10 (L): C 178.800 178.800 178.268 0.532 RESID 10 (L): CA 57.900 57.900 56.816 1.084 RESID 10 (L): CB 42.300 42.300 41.228 1.072 RESID 10 (L): H 7.950 7.950 7.561 0.389 RESID 11 (G): N 105.800 105.800 105.076 0.724 RESID 11 (G): C 174.700 174.700 175.863 -1.163 RESID 11 (G): CA 47.500 47.500 47.048 0.452 RESID 11 (G): H 8.660 8.660 8.510 0.150 RESID 12 (Q): N 119.600 119.600 119.096 0.504 RESID 12 (Q): HA 3.990 3.990 4.425 -0.435 RESID 12 (Q): C 179.600 179.600 178.519 1.081 RESID 12 (Q): CA 59.300 59.300 57.365 1.935 RESID 12 (Q): CB 27.900 27.900 28.664 -0.764 RESID 12 (Q): H 8.050 8.050 7.528 0.522 RESID 13 (V): N 122.600 122.600 122.001 0.599 RESID 13 (V): HA 3.670 3.670 3.695 -0.025 RESID 13 (V): C 178.500 178.500 177.928 0.572 RESID 13 (V): CA 66.700 66.700 66.278 0.422 RESID 13 (V): CB 31.900 31.900 31.174 0.726 RESID 13 (V): H 8.300 8.300 7.920 0.380 RESID 14 (I): N 121.000 121.000 119.458 1.542 RESID 14 (I): HA 3.470 3.470 3.760 -0.290 RESID 14 (I): C 177.700 177.700 178.427 -0.727 RESID 14 (I): CA 65.800 65.800 65.159 0.641 RESID 14 (I): CB 38.400 38.400 37.717 0.683 RESID 14 (I): H 8.480 8.480 8.520 -0.040 RESID 15 (H): N 118.900 118.900 118.132 0.768 RESID 15 (H): HA 3.900 3.900 4.417 -0.517 RESID 15 (H): C 176.200 176.200 177.088 -0.888 RESID 15 (H): CA 61.300 61.300 59.115 2.185 RESID 15 (H): CB 30.000 30.000 30.118 -0.118 RESID 15 (H): H 8.250 8.250 7.624 0.626 RESID 16 (K): N 118.500 118.500 120.404 -1.904 RESID 16 (K): HA 3.670 3.670 3.788 -0.118 RESID 16 (K): C 179.200 179.200 178.922 0.278 RESID 16 (K): CA 59.500 59.500 58.853 0.647 RESID 16 (K): CB 32.500 32.500 32.177 0.323 RESID 16 (K): H 7.820 7.820 8.257 -0.437 RESID 17 (R): N 117.600 117.600 119.169 -1.569 RESID 17 (R): HA 3.960 3.960 4.040 -0.080 RESID 17 (R): C 180.600 180.600 178.190 2.410 RESID 17 (R): CA 59.200 59.200 59.116 0.084 RESID 17 (R): CB 30.500 30.500 30.191 0.309 RESID 17 (R): H 8.330 8.330 8.886 -0.556 RESID 18 (C): N 118.100 118.100 115.755 2.345 RESID 18 (C): HA 3.890 3.890 4.270 -0.380 RESID 18 (C): C 177.300 177.300 177.548 -0.248 RESID 18 (C): CA 65.900 65.900 60.449 5.451 RESID 18 (C): CB 27.600 27.600 28.048 -0.448 RESID 18 (C): H 8.550 8.550 7.607 0.943 RESID 19 (E): N 117.900 117.900 120.199 -2.299 RESID 19 (E): HA 3.810 3.810 4.049 -0.239 RESID 19 (E): C 177.100 177.100 177.482 -0.382 RESID 19 (E): CA 58.300 58.300 58.681 -0.381 RESID 19 (E): CB 30.000 30.000 29.629 0.371 RESID 19 (E): H 7.540 7.540 7.737 -0.197 RESID 20 (E): N 115.400 115.400 114.172 1.228 RESID 20 (E): HA 4.220 4.220 4.394 -0.174 RESID 20 (E): C 177.100 177.100 177.001 0.099 RESID 20 (E): CA 55.900 55.900 55.829 0.071 RESID 20 (E): CB 30.600 30.600 29.988 0.612 RESID 20 (E): H 7.190 7.190 7.584 -0.394 RESID 21 (M): N 120.500 120.500 121.222 -0.722 RESID 21 (M): HA 4.260 4.260 4.388 -0.128 RESID 21 (M): C 177.800 177.800 176.615 1.185 RESID 21 (M): CA 56.400 56.400 55.382 1.018 RESID 21 (M): CB 33.300 33.300 32.719 0.581 RESID 21 (M): H 6.940 6.940 7.299 -0.359 RESID 22 (K): N 120.500 120.500 122.978 -2.478 RESID 22 (K): HA 3.950 3.950 4.343 -0.393 RESID 22 (K): C 175.400 175.400 175.733 -0.333 RESID 22 (K): CA 57.000 57.000 56.197 0.803 RESID 22 (K): CB 33.600 33.600 33.207 0.393 RESID 22 (K): H 8.760 8.760 8.867 -0.107 RESID 23 (Y): N 115.500 115.500 117.160 -1.660 RESID 23 (Y): HA 4.910 4.910 4.769 0.141 RESID 23 (Y): C 173.700 173.700 174.850 -1.150 RESID 23 (Y): CA 55.000 55.000 58.163 -3.163 RESID 23 (Y): CB 41.900 41.900 41.452 0.448 RESID 23 (Y): H 7.260 7.260 7.760 -0.500 RESID 24 (C): N 113.600 113.600 118.033 -4.433 RESID 24 (C): HA 3.700 3.700 4.412 -0.712 RESID 24 (C): C 174.700 174.700 175.885 -1.185 RESID 24 (C): CA 60.400 60.400 59.150 1.250 RESID 24 (C): CB 26.100 26.100 25.634 0.466 RESID 24 (C): H 8.720 8.720 9.421 -0.701 RESID 25 (K): N 115.800 115.800 121.102 -5.302 RESID 25 (K): HA 3.580 3.580 4.043 -0.463 RESID 25 (K): C 179.800 179.800 178.651 1.149 RESID 25 (K): CA 60.700 60.700 59.488 1.212 RESID 25 (K): CB 33.300 33.300 32.605 0.695 RESID 25 (K): H 8.050 8.050 8.630 -0.580 RESID 26 (K): N 121.000 121.000 119.410 1.590 RESID 26 (K): HA 3.990 3.990 3.897 0.093 RESID 26 (K): C 181.300 181.300 179.401 1.899 RESID 26 (K): CA 59.000 59.000 59.970 -0.970 RESID 26 (K): CB 30.400 30.400 31.784 -1.384 RESID 26 (K): H 10.600 10.600 8.542 2.058 RESID 27 (Q): N 120.500 120.500 117.645 2.855 RESID 27 (Q): HA 3.970 3.970 4.413 -0.443 RESID 27 (Q): C 180.200 180.200 178.388 1.812 RESID 27 (Q): CA 59.300 59.300 59.436 -0.136 RESID 27 (Q): CB 32.100 32.100 28.793 3.307 RESID 27 (Q): H 9.890 9.890 8.283 1.607 RESID 28 (C): N 118.800 118.800 118.394 0.406 RESID 28 (C): HA 4.210 4.210 3.697 0.513 RESID 28 (C): C 176.200 176.200 176.728 -0.528 RESID 28 (C): CA 64.300 64.300 61.396 2.904 RESID 28 (C): CB 26.800 26.800 27.228 -0.428 RESID 28 (C): H 8.550 8.550 7.970 0.580 RESID 29 (R): N 119.300 119.300 120.973 -1.673 RESID 29 (R): HA 3.870 3.870 3.935 -0.065 RESID 29 (R): C 178.900 178.900 178.408 0.492 RESID 29 (R): CA 59.300 59.300 58.898 0.402 RESID 29 (R): CB 29.200 29.200 28.851 0.349 RESID 29 (R): H 8.700 8.700 8.859 -0.159 RESID 30 (R): N 119.700 119.700 119.356 0.344 RESID 30 (R): HA 3.890 3.890 4.104 -0.214 RESID 30 (R): C 178.000 178.000 178.454 -0.454 RESID 30 (R): CA 58.200 58.200 59.382 -1.182 RESID 30 (R): CB 29.100 29.100 30.011 -0.911 RESID 30 (R): H 7.810 7.810 7.235 0.575 RESID 31 (L): N 120.600 120.600 121.689 -1.089 RESID 31 (L): HA 4.040 4.040 3.843 0.197 RESID 31 (L): C 178.400 178.400 178.591 -0.191 RESID 31 (L): CA 58.300 58.300 57.549 0.751 RESID 31 (L): CB 40.200 40.200 40.447 -0.247 RESID 31 (L): H 7.310 7.310 7.854 -0.544 RESID 32 (G): N 105.200 105.200 105.263 -0.063 RESID 32 (G): C 175.600 175.600 176.105 -0.505 RESID 32 (G): CA 48.400 48.400 47.423 0.977 RESID 32 (G): H 7.960 7.960 8.497 -0.537 RESID 33 (H): N 120.500 120.500 122.133 -1.633 RESID 33 (H): HA 4.230 4.230 4.159 0.071 RESID 33 (H): C 179.400 179.400 177.955 1.445 RESID 33 (H): CA 59.600 59.600 59.294 0.306 RESID 33 (H): CB 30.600 30.600 30.162 0.438 RESID 33 (H): H 8.340 8.340 7.832 0.508 RESID 34 (R): N 121.900 121.900 119.482 2.418 RESID 34 (R): HA 3.870 3.870 3.876 -0.006 RESID 34 (R): C 179.600 179.600 178.688 0.912 RESID 34 (R): CA 59.500 59.500 59.731 -0.231 RESID 34 (R): CB 30.100 30.100 29.797 0.303 RESID 34 (R): H 8.680 8.680 8.630 0.050 RESID 35 (V): N 118.500 118.500 120.372 -1.872 RESID 35 (V): HA 3.410 3.410 3.497 -0.087 RESID 35 (V): C 177.600 177.600 177.737 -0.137 RESID 35 (V): CA 67.800 67.800 66.565 1.235 RESID 35 (V): CB 31.300 31.300 31.404 -0.104 RESID 35 (V): H 8.500 8.500 8.217 0.283 RESID 36 (L): N 118.300 118.300 119.989 -1.689 RESID 36 (L): HA 3.900 3.900 3.718 0.182 RESID 36 (L): C 179.600 179.600 179.089 0.511 RESID 36 (L): CA 58.000 58.000 57.817 0.183 RESID 36 (L): CB 41.400 41.400 41.211 0.189 RESID 36 (L): H 7.890 7.890 8.646 -0.756 RESID 37 (G): N 104.900 104.900 104.994 -0.094 RESID 37 (G): C 175.700 175.700 175.284 0.416 RESID 37 (G): CA 46.700 46.700 46.790 -0.090 RESID 37 (G): H 7.760 7.760 7.872 -0.112 RESID 38 (L): N 120.500 120.500 120.003 0.497 RESID 38 (L): HA 3.590 3.590 3.761 -0.171 RESID 38 (L): C 176.900 176.900 178.045 -1.145 RESID 38 (L): CA 56.500 56.500 56.190 0.310 RESID 38 (L): CB 41.600 41.600 42.260 -0.659 RESID 38 (L): H 7.720 7.720 7.433 0.287 RESID 39 (I): N 108.700 108.700 116.294 -7.594 RESID 39 (I): HA 4.190 4.190 3.986 0.204 RESID 39 (I): C 178.100 178.100 177.056 1.044 RESID 39 (I): CA 62.700 62.700 63.574 -0.874 RESID 39 (I): CB 38.500 38.500 37.940 0.560 RESID 39 (I): H 7.540 7.540 7.441 0.099 RESID 40 (K): N 122.800 122.800 122.441 0.359 RESID 40 (K): HA 4.430 4.430 4.104 0.326 RESID 40 (K): CA 60.700 60.700 60.116 0.584 RESID 40 (K): CB 29.400 29.400 29.348 0.052 RESID 40 (K): H 7.600 7.600 8.414 -0.814 RESID 41 (P): HA 4.430 4.430 4.340 0.090 RESID 41 (P): C 178.700 178.700 178.781 -0.081 RESID 41 (P): CA 65.500 65.500 65.561 -0.061 RESID 41 (P): CB 31.600 31.600 31.366 0.234 RESID 42 (L): N 114.400 114.400 119.246 -4.846 RESID 42 (L): HA 4.060 4.060 3.976 0.084 RESID 42 (L): C 178.800 178.800 179.289 -0.489 RESID 42 (L): CA 57.100 57.100 57.822 -0.722 RESID 42 (L): CB 40.300 40.300 41.124 -0.824 RESID 42 (L): H 7.200 7.200 7.489 -0.289 RESID 43 (E): N 119.200 119.200 119.499 -0.299 RESID 43 (E): HA 3.920 3.920 3.991 -0.071 RESID 43 (E): C 179.100 179.100 178.350 0.750 RESID 43 (E): CA 59.500 59.500 59.469 0.031 RESID 43 (E): CB 30.100 30.100 29.555 0.545 RESID 43 (E): H 8.120 8.120 8.435 -0.315 RESID 44 (M): N 116.500 116.500 115.579 0.921 RESID 44 (M): HA 4.310 4.310 4.325 -0.015 RESID 44 (M): C 177.900 177.900 176.772 1.128 RESID 44 (M): CA 57.600 57.600 57.087 0.513 RESID 44 (M): CB 32.500 32.500 32.885 -0.385 RESID 44 (M): H 7.600 7.600 7.561 0.039 RESID 45 (L): N 119.900 119.900 120.281 -0.381 RESID 45 (L): HA 4.150 4.150 4.300 -0.150 RESID 45 (L): C 178.000 178.000 178.540 -0.540 RESID 45 (L): CA 56.600 56.600 58.405 -1.805 RESID 45 (L): CB 42.000 42.000 42.630 -0.630 RESID 45 (L): H 7.620 7.620 7.769 -0.149 RESID 46 (Q): N 118.300 118.300 118.684 -0.384 RESID 46 (Q): HA 4.020 4.020 4.072 -0.052 RESID 46 (Q): C 176.500 176.500 178.037 -1.537 RESID 46 (Q): CA 57.700 57.700 58.295 -0.595 RESID 46 (Q): CB 29.500 29.500 27.837 1.663 RESID 46 (Q): H 7.950 7.950 8.615 -0.665 RESID 47 (D): N 119.000 119.000 119.683 -0.683 RESID 47 (D): HA 4.570 4.570 4.351 0.219 RESID 47 (D): C 176.900 176.900 177.462 -0.562 RESID 47 (D): CA 55.300 55.300 56.787 -1.487 RESID 47 (D): CB 41.300 41.300 40.911 0.389 RESID 47 (D): H 7.890 7.890 7.896 -0.006 RESID 48 (Q): N 119.500 119.500 117.466 2.034 RESID 48 (Q): HA 4.230 4.230 4.286 -0.056 RESID 48 (Q): C 177.200 177.200 177.295 -0.095 RESID 48 (Q): CA 56.700 56.700 56.276 0.424 RESID 48 (Q): CB 29.300 29.300 30.607 -1.306 RESID 48 (Q): H 8.080 8.080 7.645 0.435 RESID 49 (G): N 108.100 108.100 109.447 -1.347 RESID 49 (G): C 174.300 174.300 173.902 0.398 RESID 49 (G): CA 46.000 46.000 44.792 1.208 RESID 49 (G): H 8.270 8.270 8.093 0.177 RESID 50 (K): N 120.200 120.200 121.679 -1.479 RESID 50 (K): HA 4.320 4.320 3.882 0.438 RESID 50 (K): C 176.400 176.400 175.130 1.270 RESID 50 (K): CA 56.500 56.500 56.630 -0.130 RESID 50 (K): CB 32.900 32.900 31.737 1.163 RESID 50 (K): H 8.130 8.130 8.414 -0.284 RESID 51 (R): N 121.300 121.300 116.694 4.606 RESID 51 (R): HA 4.460 4.460 4.063 0.397 RESID 51 (R): C 176.100 176.100 174.270 1.830 RESID 51 (R): CA 56.000 56.000 56.829 -0.829 RESID 51 (R): CB 31.200 31.200 30.569 0.631 RESID 51 (R): H 8.260 8.260 8.081 0.179 RESID 52 (S): N 116.900 116.900 117.735 -0.835 RESID 52 (S): HA 4.550 4.550 4.659 -0.109 RESID 52 (S): C 173.900 173.900 173.971 -0.071 RESID 52 (S): CA 57.800 57.800 57.618 0.182 RESID 52 (S): CB 64.300 64.300 63.961 0.339 RESID 52 (S): H 8.150 8.150 8.500 -0.350 RESID 53 (V): N 124.300 124.300 124.835 -0.535 RESID 53 (V): HA 4.290 4.290 4.106 0.184 RESID 53 (V): CA 60.400 60.400 60.588 -0.188 RESID 53 (V): CB 32.500 32.500 32.586 -0.086 RESID 53 (V): H 8.420 8.420 8.307 0.113 RESID 54 (P): HA 4.490 4.490 4.388 0.102 RESID 54 (P): C 176.600 176.600 176.238 0.362 RESID 54 (P): CA 62.500 62.500 63.422 -0.922 RESID 54 (P): CB 32.600 32.600 31.075 1.525 RESID 55 (S): N 119.500 119.500 120.593 -1.093 RESID 55 (S): HA 4.370 4.370 4.506 -0.136 RESID 55 (S): C 175.500 175.500 175.675 -0.175 RESID 55 (S): CA 58.200 58.200 57.824 0.376 RESID 55 (S): CB 64.200 64.200 64.708 -0.508 RESID 55 (S): H 8.970 8.970 7.951 1.019 RESID 56 (E): N 123.000 123.000 122.551 0.449 RESID 56 (E): HA 4.140 4.140 4.064 0.076 RESID 56 (E): C 179.300 179.300 178.348 0.952 RESID 56 (E): CA 59.700 59.700 59.545 0.155 RESID 56 (E): CB 29.200 29.200 29.520 -0.320 RESID 56 (E): H 9.030 9.030 9.012 0.018 RESID 57 (K): N 118.900 118.900 117.897 1.003 RESID 57 (K): HA 4.000 4.000 4.108 -0.108 RESID 57 (K): C 179.400 179.400 178.112 1.288 RESID 57 (K): CA 59.600 59.600 59.138 0.462 RESID 57 (K): CB 32.700 32.700 31.876 0.824 RESID 57 (K): H 8.150 8.150 8.350 -0.200 RESID 58 (L): N 122.800 122.800 120.824 1.976 RESID 58 (L): HA 4.100 4.100 4.106 -0.006 RESID 58 (L): C 178.200 178.200 178.352 -0.152 RESID 58 (L): CA 58.300 58.300 58.069 0.231 RESID 58 (L): CB 40.500 40.500 41.287 -0.787 RESID 58 (L): H 8.420 8.420 7.863 0.557 RESID 59 (T): N 117.800 117.800 113.227 4.573 RESID 59 (T): HA 3.730 3.730 3.978 -0.248 RESID 59 (T): C 176.800 176.800 176.388 0.412 RESID 59 (T): CA 67.500 67.500 66.863 0.637 RESID 59 (T): CB 68.400 68.400 68.439 -0.039 RESID 59 (T): H 8.600 8.600 7.973 0.627 RESID 60 (T): N 118.300 118.300 117.112 1.188 RESID 60 (T): HA 3.980 3.980 4.065 -0.085 RESID 60 (T): C 176.400 176.400 176.178 0.222 RESID 60 (T): CA 66.900 66.900 66.104 0.796 RESID 60 (T): CB 68.400 68.400 68.669 -0.269 RESID 60 (T): H 8.390 8.390 7.639 0.751 RESID 61 (A): N 124.900 124.900 124.745 0.155 RESID 61 (A): HA 4.120 4.120 4.102 0.018 RESID 61 (A): C 180.000 180.000 179.593 0.407 RESID 61 (A): CA 55.800 55.800 55.314 0.486 RESID 61 (A): CB 18.800 18.800 18.316 0.484 RESID 61 (A): H 8.090 8.090 7.832 0.258 RESID 62 (M): N 118.300 118.300 117.594 0.706 RESID 62 (M): HA 4.110 4.110 4.246 -0.136 RESID 62 (M): C 178.300 178.300 178.735 -0.435 RESID 62 (M): CA 59.600 59.600 59.763 -0.163 RESID 62 (M): CB 32.500 32.500 32.273 0.227 RESID 62 (M): H 8.820 8.820 8.734 0.086 RESID 63 (N): N 119.500 119.500 118.503 0.997 RESID 63 (N): HA 4.580 4.580 4.538 0.042 RESID 63 (N): C 179.000 179.000 177.856 1.144 RESID 63 (N): CA 56.300 56.300 56.640 -0.340 RESID 63 (N): CB 37.700 37.700 38.265 -0.565 RESID 63 (N): H 8.320 8.320 8.848 -0.528 RESID 64 (R): N 122.500 122.500 120.612 1.888 RESID 64 (R): HA 4.190 4.190 4.159 0.031 RESID 64 (R): C 179.300 179.300 179.107 0.193 RESID 64 (R): CA 59.700 59.700 59.535 0.165 RESID 64 (R): CB 30.700 30.700 30.158 0.542 RESID 64 (R): H 8.560 8.560 8.152 0.408 RESID 65 (F): N 123.100 123.100 122.310 0.790 RESID 65 (F): HA 4.470 4.470 4.326 0.144 RESID 65 (F): C 176.400 176.400 176.912 -0.512 RESID 65 (F): CA 60.600 60.600 59.367 1.233 RESID 65 (F): CB 39.400 39.400 38.964 0.436 RESID 65 (F): H 8.560 8.560 8.819 -0.259 RESID 66 (K): N 119.800 119.800 119.697 0.103 RESID 66 (K): HA 3.620 3.620 3.769 -0.149 RESID 66 (K): C 177.600 177.600 178.819 -1.219 RESID 66 (K): CA 60.700 60.700 59.681 1.019 RESID 66 (K): CB 32.500 32.500 32.294 0.206 RESID 66 (K): H 8.610 8.610 8.917 -0.307 RESID 67 (A): N 119.000 119.000 121.193 -2.193 RESID 67 (A): HA 4.230 4.230 4.143 0.087 RESID 67 (A): C 180.400 180.400 179.133 1.267 RESID 67 (A): CA 55.000 55.000 54.651 0.349 RESID 67 (A): CB 18.000 18.000 18.584 -0.584 RESID 67 (A): H 8.000 8.000 8.309 -0.309 RESID 68 (A): N 122.200 122.200 122.057 0.143 RESID 68 (A): HA 4.190 4.190 4.090 0.100 RESID 68 (A): C 179.800 179.800 179.823 -0.023 RESID 68 (A): CA 55.200 55.200 54.878 0.322 RESID 68 (A): CB 17.800 17.800 18.321 -0.521 RESID 68 (A): H 7.950 7.950 8.369 -0.419 RESID 69 (L): N 118.900 118.900 119.132 -0.232 RESID 69 (L): HA 3.850 3.850 3.835 0.015 RESID 69 (L): C 179.200 179.200 179.073 0.127 RESID 69 (L): CA 57.500 57.500 58.212 -0.712 RESID 69 (L): CB 41.400 41.400 41.506 -0.106 RESID 69 (L): H 8.020 8.020 8.645 -0.625 RESID 70 (E): N 120.500 120.500 117.710 2.790 RESID 70 (E): HA 3.940 3.940 3.878 0.062 RESID 70 (E): C 180.500 180.500 179.190 1.310 RESID 70 (E): CA 59.900 59.900 59.641 0.259 RESID 70 (E): CB 29.200 29.200 28.834 0.366 RESID 70 (E): H 8.590 8.590 7.783 0.807 RESID 71 (E): N 122.200 122.200 118.936 3.264 RESID 71 (E): HA 4.070 4.070 4.119 -0.049 RESID 71 (E): C 179.600 179.600 178.719 0.881 RESID 71 (E): CA 59.400 59.400 59.121 0.279 RESID 71 (E): CB 29.400 29.400 28.518 0.882 RESID 71 (E): H 8.300 8.300 7.596 0.704 RESID 72 (A): N 122.800 122.800 123.170 -0.370 RESID 72 (A): HA 3.890 3.890 4.095 -0.205 RESID 72 (A): C 178.500 178.500 180.020 -1.520 RESID 72 (A): CA 55.700 55.700 55.200 0.500 RESID 72 (A): CB 17.200 17.200 18.096 -0.896 RESID 72 (A): H 8.330 8.330 7.730 0.600 RESID 73 (N): N 115.700 115.700 117.243 -1.543 RESID 73 (N): HA 4.450 4.450 4.372 0.078 RESID 73 (N): C 177.600 177.600 178.061 -0.461 RESID 73 (N): CA 56.300 56.300 56.078 0.222 RESID 73 (N): CB 38.900 38.900 38.190 0.710 RESID 73 (N): H 8.460 8.460 8.760 -0.300 RESID 74 (G): N 105.500 105.500 108.420 -2.920 RESID 74 (G): C 177.100 177.100 176.184 0.916 RESID 74 (G): CA 47.000 47.000 46.846 0.153 RESID 74 (G): H 8.070 8.070 8.499 -0.429 RESID 75 (E): N 123.500 123.500 122.709 0.791 RESID 75 (E): HA 4.110 4.110 3.858 0.252 RESID 75 (E): C 178.500 178.500 179.348 -0.848 RESID 75 (E): CA 58.700 58.700 59.632 -0.932 RESID 75 (E): CB 29.900 29.900 29.717 0.183 RESID 75 (E): H 8.110 8.110 8.515 -0.405 RESID 76 (I): N 120.300 120.300 118.502 1.798 RESID 76 (I): HA 3.820 3.820 3.925 -0.105 RESID 76 (I): C 178.300 178.300 177.065 1.235 RESID 76 (I): CA 65.500 65.500 64.709 0.791 RESID 76 (I): CB 37.900 37.900 37.973 -0.073 RESID 76 (I): H 8.330 8.330 8.421 -0.091 RESID 77 (E): N 119.400 119.400 119.202 0.198 RESID 77 (E): HA 3.920 3.920 4.011 -0.091 RESID 77 (E): C 180.200 180.200 178.971 1.229 RESID 77 (E): CA 59.700 59.700 59.030 0.670 RESID 77 (E): CB 29.300 29.300 29.946 -0.646 RESID 77 (E): H 7.860 7.860 7.882 -0.022 RESID 78 (K): N 121.600 121.600 119.326 2.274 RESID 78 (K): HA 3.900 3.900 4.023 -0.123 RESID 78 (K): C 179.200 179.200 178.583 0.617 RESID 78 (K): CA 59.900 59.900 58.596 1.304 RESID 78 (K): CB 32.300 32.300 32.177 0.123 RESID 78 (K): H 7.760 7.760 8.519 -0.759 RESID 79 (F): N 115.900 115.900 115.900 0.000 RESID 79 (F): HA 4.680 4.680 4.558 0.122 RESID 79 (F): C 174.100 174.100 176.175 -2.075 RESID 79 (F): CA 58.200 58.200 57.189 1.011 RESID 79 (F): CB 36.900 36.900 38.839 -1.939 RESID 79 (F): H 8.170 8.170 7.598 0.572 RESID 80 (S): N 113.300 113.300 114.174 -0.874 RESID 80 (S): HA 4.500 4.500 4.360 0.140 RESID 80 (S): C 173.700 173.700 174.888 -1.188 RESID 80 (S): CA 60.500 60.500 59.577 0.923 RESID 80 (S): CB 63.400 63.400 64.149 -0.749 RESID 80 (S): H 7.700 7.700 7.560 0.140 RESID 81 (N): N 119.500 119.500 121.340 -1.840 RESID 81 (N): HA 4.970 4.970 4.685 0.285 RESID 81 (N): CA 52.100 52.100 52.769 -0.669 RESID 81 (N): CB 40.300 40.300 39.528 0.772 RESID 81 (N): H 7.290 7.290 7.627 -0.337 RESID 82 (R): N 127.400 127.400 127.815 -0.415 RESID 82 (R): HA 3.590 3.590 2.849 0.741 RESID 82 (R): C 177.700 177.700 177.701 -0.001 RESID 82 (R): CA 59.800 59.800 58.743 1.057 RESID 82 (R): CB 30.100 30.100 28.777 1.323 RESID 82 (R): H 9.050 9.050 8.639 0.411 RESID 83 (S): N 114.600 114.600 112.613 1.987 RESID 83 (S): HA 3.930 3.930 4.192 -0.262 RESID 83 (S): C 177.100 177.100 175.834 1.266 RESID 83 (S): CA 62.200 62.200 61.063 1.137 RESID 83 (S): CB 62.000 62.000 62.742 -0.742 RESID 83 (S): H 8.390 8.390 8.307 0.083 RESID 84 (N): N 119.700 119.700 119.547 0.153 RESID 84 (N): HA 4.600 4.600 4.693 -0.093 RESID 84 (N): C 179.100 179.100 177.642 1.458 RESID 84 (N): CA 55.400 55.400 55.580 -0.180 RESID 84 (N): CB 37.600 37.600 38.864 -1.264 RESID 84 (N): H 7.980 7.980 8.041 -0.061 RESID 85 (I): N 122.100 122.100 121.714 0.386 RESID 85 (I): HA 3.820 3.820 4.047 -0.227 RESID 85 (I): C 176.900 176.900 177.546 -0.646 RESID 85 (I): CA 64.700 64.700 65.450 -0.750 RESID 85 (I): CB 37.400 37.400 36.940 0.460 RESID 85 (I): H 7.760 7.760 7.973 -0.213 RESID 86 (C): N 119.200 119.200 118.125 1.075 RESID 86 (C): HA 3.940 3.940 3.734 0.206 RESID 86 (C): C 177.400 177.400 177.027 0.373 RESID 86 (C): CA 63.800 63.800 62.821 0.979 RESID 86 (C): CB 26.900 26.900 27.100 -0.200 RESID 86 (C): H 8.330 8.330 7.971 0.359 RESID 87 (R): N 119.200 119.200 118.461 0.739 RESID 87 (R): HA 4.020 4.020 4.161 -0.141 RESID 87 (R): C 178.500 178.500 178.496 0.004 RESID 87 (R): CA 59.500 59.500 59.268 0.232 RESID 87 (R): CB 30.300 30.300 30.396 -0.096 RESID 87 (R): H 7.900 7.900 7.561 0.339 RESID 88 (F): N 120.300 120.300 121.935 -1.635 RESID 88 (F): HA 4.220 4.220 4.317 -0.097 RESID 88 (F): C 177.200 177.200 177.030 0.170 RESID 88 (F): CA 61.500 61.500 60.760 0.740 RESID 88 (F): CB 39.800 39.800 38.862 0.938 RESID 88 (F): H 7.760 7.760 8.465 -0.705 RESID 89 (L): N 117.900 117.900 119.143 -1.243 RESID 89 (L): HA 3.640 3.640 2.849 0.791 RESID 89 (L): C 178.700 178.700 179.041 -0.341 RESID 89 (L): CA 57.400 57.400 57.515 -0.115 RESID 89 (L): CB 41.600 41.600 40.713 0.887 RESID 89 (L): H 8.590 8.590 8.181 0.409 RESID 90 (T): N 112.000 112.000 112.796 -0.796 RESID 90 (T): HA 3.980 3.980 3.893 0.087 RESID 90 (T): C 174.900 174.900 175.546 -0.646 RESID 90 (T): CA 65.200 65.200 65.052 0.147 RESID 90 (T): CB 69.300 69.300 69.057 0.243 RESID 90 (T): H 7.690 7.690 7.278 0.412 RESID 91 (A): N 122.400 122.400 121.005 1.395 RESID 91 (A): HA 4.270 4.270 4.183 0.087 RESID 91 (A): C 177.500 177.500 177.546 -0.046 RESID 91 (A): CA 53.000 53.000 52.919 0.081 RESID 91 (A): CB 20.000 20.000 19.129 0.871 RESID 91 (A): H 7.220 7.220 7.705 -0.485 RESID 92 (S): N 112.900 112.900 112.289 0.611 RESID 92 (S): HA 4.130 4.130 4.134 -0.004 RESID 92 (S): CA 57.600 57.600 58.541 -0.941 RESID 92 (S): CB 64.000 64.000 61.446 2.554 RESID 92 (S): H 7.510 7.510 7.956 -0.446 RESID 93 (Q): N 125.700 125.700 121.307 4.393 RESID 93 (Q): HA 4.200 4.200 4.175 0.025 RESID 93 (Q): C 176.700 176.700 176.358 0.342 RESID 93 (Q): CA 57.700 57.700 59.166 -1.466 RESID 93 (Q): CB 29.000 29.000 29.542 -0.542 RESID 93 (Q): H 8.710 8.710 8.118 0.592 RESID 94 (D): N 116.400 116.400 114.483 1.917 RESID 94 (D): HA 4.560 4.560 4.876 -0.316 RESID 94 (D): CA 54.000 54.000 53.985 0.015 RESID 94 (D): CB 41.700 41.700 41.701 -0.001 RESID 94 (D): H 7.800 7.800 8.818 -1.018 RESID 95 (K): N 114.300 114.300 114.585 -0.285 RESID 95 (K): H 8.290 8.290 8.615 -0.325 RESID 96 (I): HA 4.320 4.320 4.427 -0.107 RESID 96 (I): C 177.000 177.000 176.839 0.161 RESID 96 (I): CA 60.800 60.800 59.879 0.921 RESID 96 (I): CB 38.100 38.100 39.565 -1.465 RESID 97 (L): N 131.100 131.100 127.385 3.715 RESID 97 (L): HA 3.120 3.120 3.402 -0.282 RESID 97 (L): C 177.200 177.200 177.889 -0.689 RESID 97 (L): CA 58.000 58.000 58.455 -0.455 RESID 97 (L): CB 42.900 42.900 42.016 0.884 RESID 97 (L): H 8.620 8.620 9.061 -0.441 RESID 98 (F): N 113.600 113.600 112.328 1.272 RESID 98 (F): HA 5.100 5.100 4.901 0.199 RESID 98 (F): C 175.400 175.400 175.160 0.240 RESID 98 (F): CA 55.700 55.700 54.872 0.828 RESID 98 (F): CB 37.600 37.600 37.285 0.315 RESID 98 (F): H 8.450 8.450 7.864 0.586 RESID 99 (K): N 119.500 119.500 123.769 -4.269 RESID 99 (K): HA 3.880 3.880 3.851 0.029 RESID 99 (K): C 178.900 178.900 177.830 1.070 RESID 99 (K): CA 61.100 61.100 60.146 0.954 RESID 99 (K): CB 33.500 33.500 32.541 0.959 RESID 99 (K): H 6.790 6.790 7.261 -0.471 RESID 100 (D): N 117.800 117.800 119.496 -1.696 RESID 100 (D): HA 4.610 4.610 4.463 0.147 RESID 100 (D): C 179.000 179.000 178.524 0.476 RESID 100 (D): CA 57.800 57.800 56.891 0.909 RESID 100 (D): CB 40.400 40.400 40.084 0.317 RESID 100 (D): H 8.520 8.520 8.715 -0.195 RESID 101 (V): N 122.600 122.600 118.891 3.709 RESID 101 (V): HA 3.860 3.860 3.823 0.037 RESID 101 (V): C 177.100 177.100 178.019 -0.919 RESID 101 (V): CA 65.700 65.700 66.323 -0.623 RESID 101 (V): CB 32.300 32.300 31.926 0.374 RESID 101 (V): H 8.210 8.210 7.842 0.368 RESID 102 (N): N 121.000 121.000 118.376 2.624 RESID 102 (N): HA 4.560 4.560 4.853 -0.293 RESID 102 (N): C 178.500 178.500 178.670 -0.170 RESID 102 (N): CA 56.200 56.200 56.581 -0.382 RESID 102 (N): CB 37.900 37.900 38.407 -0.506 RESID 102 (N): H 9.060 9.060 8.091 0.969 RESID 103 (R): N 120.700 120.700 118.720 1.980 RESID 103 (R): HA 4.160 4.160 4.127 0.033 RESID 103 (R): C 177.900 177.900 178.050 -0.150 RESID 103 (R): CA 59.100 59.100 59.143 -0.043 RESID 103 (R): CB 29.900 29.900 30.156 -0.256 RESID 103 (R): H 7.640 7.640 8.152 -0.512 RESID 104 (K): N 119.700 119.700 120.689 -0.989 RESID 104 (K): HA 4.190 4.190 4.298 -0.108 RESID 104 (K): C 179.300 179.300 178.847 0.453 RESID 104 (K): CA 60.100 60.100 59.107 0.993 RESID 104 (K): CB 32.500 32.500 32.713 -0.213 RESID 104 (K): H 7.960 7.960 7.896 0.064 RESID 105 (L): N 118.200 118.200 120.926 -2.726 RESID 105 (L): HA 4.040 4.040 4.217 -0.177 RESID 105 (L): C 178.400 178.400 178.619 -0.219 RESID 105 (L): CA 58.500 58.500 58.112 0.388 RESID 105 (L): CB 42.500 42.500 41.913 0.587 RESID 105 (L): H 8.990 8.990 9.091 -0.101 RESID 106 (S): N 111.700 111.700 114.950 -3.250 RESID 106 (S): HA 3.870 3.870 4.463 -0.593 RESID 106 (S): C 177.500 177.500 176.379 1.121 RESID 106 (S): CA 61.400 61.400 62.074 -0.674 RESID 106 (S): CB 62.600 62.600 62.901 -0.301 RESID 106 (S): H 7.980 7.980 7.935 0.045 RESID 107 (D): N 122.000 122.000 122.228 -0.228 RESID 107 (D): HA 4.440 4.440 4.358 0.082 RESID 107 (D): C 179.700 179.700 178.674 1.026 RESID 107 (D): CA 57.900 57.900 57.448 0.452 RESID 107 (D): CB 40.600 40.600 40.965 -0.365 RESID 107 (D): H 8.500 8.500 7.681 0.819 RESID 108 (V): N 119.200 119.200 119.142 0.058 RESID 108 (V): HA 4.010 4.010 3.734 0.276 RESID 108 (V): C 178.400 178.400 177.589 0.811 RESID 108 (V): CA 65.600 65.600 66.214 -0.614 RESID 108 (V): CB 31.500 31.500 31.679 -0.179 RESID 108 (V): H 8.830 8.830 7.657 1.173 RESID 109 (W): N 121.900 121.900 121.193 0.707 RESID 109 (W): HA 4.270 4.270 3.937 0.333 RESID 109 (W): C 178.000 178.000 178.005 -0.005 RESID 109 (W): CA 60.100 60.100 59.723 0.377 RESID 109 (W): CB 29.700 29.700 29.634 0.066 RESID 109 (W): H 8.710 8.710 7.798 0.912 RESID 110 (K): N 119.500 119.500 118.532 0.968 RESID 110 (K): HA 3.630 3.630 3.740 -0.110 RESID 110 (K): C 178.000 178.000 179.094 -1.094 RESID 110 (K): CA 60.500 60.500 59.812 0.688 RESID 110 (K): CB 32.200 32.200 32.088 0.112 RESID 110 (K): H 8.010 8.010 7.777 0.233 RESID 111 (E): N 116.700 116.700 118.247 -1.547 RESID 111 (E): HA 4.010 4.010 4.119 -0.109 RESID 111 (E): C 178.400 178.400 178.645 -0.245 RESID 111 (E): CA 58.800 58.800 58.190 0.610 RESID 111 (E): CB 30.400 30.400 30.042 0.358 RESID 111 (E): H 7.000 7.000 7.689 -0.689 RESID 112 (L): N 119.000 119.000 121.508 -2.508 RESID 112 (L): HA 3.740 3.740 4.174 -0.434 RESID 112 (L): C 177.600 177.600 177.595 0.005 RESID 112 (L): CA 57.800 57.800 57.200 0.600 RESID 112 (L): CB 42.200 42.200 42.071 0.129 RESID 112 (L): H 8.380 8.380 8.249 0.131 RESID 113 (S): N 113.100 113.100 114.890 -1.790 RESID 113 (S): HA 3.190 3.190 3.488 -0.298 RESID 113 (S): C 176.300 176.300 176.041 0.259 RESID 113 (S): CA 61.600 61.600 61.044 0.556 RESID 113 (S): CB 61.800 61.800 62.033 -0.233 RESID 113 (S): H 8.490 8.490 8.005 0.485 RESID 114 (L): N 121.500 121.500 121.271 0.229 RESID 114 (L): HA 4.020 4.020 4.055 -0.035 RESID 114 (L): C 179.100 179.100 177.461 1.639 RESID 114 (L): CA 58.000 58.000 57.160 0.840 RESID 114 (L): CB 41.800 41.800 40.717 1.083 RESID 114 (L): H 6.810 6.810 7.117 -0.307 RESID 115 (L): N 118.200 118.200 118.457 -0.257 RESID 115 (L): HA 4.060 4.060 3.986 0.074 RESID 115 (L): C 179.600 179.600 179.203 0.397 RESID 115 (L): CA 57.700 57.700 56.959 0.741 RESID 115 (L): CB 43.100 43.100 41.874 1.226 RESID 115 (L): H 7.270 7.270 7.123 0.147 RESID 116 (L): N 118.700 118.700 120.008 -1.308 RESID 116 (L): HA 3.850 3.850 3.837 0.013 RESID 116 (L): C 179.300 179.300 179.218 0.082 RESID 116 (L): CA 57.600 57.600 58.183 -0.583 RESID 116 (L): CB 41.400 41.400 41.559 -0.159 RESID 116 (L): H 8.440 8.440 8.158 0.282 RESID 117 (Q): N 119.500 119.500 116.922 2.578 RESID 117 (Q): HA 4.340 4.340 4.274 0.066 RESID 117 (Q): C 178.200 178.200 178.451 -0.251 RESID 117 (Q): CA 58.800 58.800 58.824 -0.024 RESID 117 (Q): CB 28.800 28.800 28.623 0.177 RESID 117 (Q): H 8.030 8.030 8.077 -0.047 RESID 118 (V): N 117.600 117.600 119.273 -1.673 RESID 118 (V): HA 3.840 3.840 3.841 -0.001 RESID 118 (V): C 177.900 177.900 178.130 -0.230 RESID 118 (V): CA 65.400 65.400 65.865 -0.465 RESID 118 (V): CB 32.900 32.900 31.427 1.472 RESID 118 (V): H 8.110 8.110 7.688 0.422 RESID 119 (E): N 116.900 116.900 119.134 -2.234 RESID 119 (E): HA 4.310 4.310 4.119 0.191 RESID 119 (E): C 177.700 177.700 179.199 -1.499 RESID 119 (E): CA 58.400 58.400 59.126 -0.726 RESID 119 (E): CB 30.700 30.700 29.279 1.421 RESID 119 (E): H 8.620 8.620 8.403 0.217 RESID 120 (Q): N 113.300 113.300 115.792 -2.492 RESID 120 (Q): HA 4.450 4.450 4.321 0.129 RESID 120 (Q): C 174.700 174.700 176.289 -1.589 RESID 120 (Q): CA 54.500 54.500 56.004 -1.504 RESID 120 (Q): CB 28.600 28.600 29.937 -1.337 RESID 120 (Q): H 7.350 7.350 8.046 -0.696 RESID 121 (R): N 114.800 114.800 113.565 1.235 RESID 121 (R): HA 4.120 4.120 4.184 -0.064 RESID 121 (R): C 175.600 175.600 175.464 0.136 RESID 121 (R): CA 56.600 56.600 56.909 -0.309 RESID 121 (R): CB 27.700 27.700 27.144 0.556 RESID 121 (R): H 7.410 7.410 7.962 -0.552 RESID 122 (M): N 120.300 120.300 117.509 2.791 RESID 122 (M): HA 4.600 4.600 4.881 -0.281 RESID 122 (M): CA 53.700 53.700 53.726 -0.026 RESID 122 (M): CB 34.700 34.700 32.603 2.097 RESID 122 (M): H 7.760 7.760 7.331 0.429 RESID 123 (P): HA 4.480 4.480 4.484 -0.004 RESID 123 (P): C 176.300 176.300 175.601 0.699 RESID 123 (P): CA 62.800 62.800 63.356 -0.556 RESID 123 (P): CB 31.300 31.300 31.865 -0.565 RESID 124 (V): N 120.000 120.000 122.079 -2.079 RESID 124 (V): HA 4.080 4.080 4.398 -0.318 RESID 124 (V): C 175.800 175.800 175.372 0.428 RESID 124 (V): CA 61.700 61.700 60.669 1.031 RESID 124 (V): CB 33.100 33.100 34.401 -1.301 RESID 124 (V): H 8.080 8.080 8.273 -0.193 RESID 125 (S): N 121.200 121.200 118.825 2.375 RESID 125 (S): HA 4.800 4.800 4.877 -0.077 RESID 125 (S): CA 56.200 56.200 55.961 0.239 RESID 125 (S): CB 63.700 63.700 64.146 -0.446 RESID 125 (S): H 8.380 8.380 8.294 0.086 RESID 126 (P): HA 4.480 4.480 4.376 0.104 RESID 126 (P): C 177.100 177.100 176.058 1.042 RESID 126 (P): CA 63.400 63.400 63.301 0.099 RESID 126 (P): CB 31.900 31.900 29.920 1.980 RESID 127 (I): N 119.900 119.900 120.285 -0.385 RESID 127 (I): HA 4.140 4.140 4.142 -0.002 RESID 127 (I): C 176.300 176.300 176.205 0.095 RESID 127 (I): CA 61.300 61.300 62.102 -0.802 RESID 127 (I): CB 38.800 38.800 36.201 2.599 RESID 127 (I): H 8.050 8.050 8.812 -0.762 RESID 128 (S): N 119.000 119.000 121.953 -2.953 RESID 128 (S): HA 4.400 4.400 4.402 -0.002 RESID 128 (S): C 174.600 174.600 174.229 0.371 RESID 128 (S): CA 58.300 58.300 59.187 -0.887 RESID 128 (S): CB 63.600 63.600 61.865 1.735 RESID 128 (S): H 8.230 8.230 9.069 -0.839 RESID 129 (Q): N 122.600 122.600 118.827 3.773 RESID 129 (Q): HA 4.230 4.230 4.565 -0.335 RESID 129 (Q): C 176.200 176.200 176.231 -0.031 RESID 129 (Q): CA 56.300 56.300 55.107 1.193 RESID 129 (Q): CB 29.100 29.100 29.423 -0.323 RESID 129 (Q): H 8.340 8.340 8.623 -0.283 RESID 130 (G): N 109.200 109.200 109.738 -0.538 RESID 130 (G): C 175.100 175.100 174.150 0.950 RESID 130 (G): CA 45.200 45.200 45.799 -0.599 RESID 130 (G): H 8.150 8.150 8.042 0.108 RESID 131 (A): N 124.700 124.700 126.034 -1.334 RESID 131 (A): HA 4.230 4.230 3.174 1.056 RESID 131 (A): C 178.700 178.700 177.267 1.433 RESID 131 (A): CA 53.800 53.800 51.701 2.099 RESID 131 (A): CB 18.900 18.900 18.488 0.412 RESID 131 (A): H 8.070 8.070 8.503 -0.433 RESID 132 (S): N 113.200 113.200 114.767 -1.567 RESID 132 (S): HA 4.580 4.580 4.541 0.039 RESID 132 (S): C 175.700 175.700 175.412 0.288 RESID 132 (S): CA 58.500 58.500 58.524 -0.024 RESID 132 (S): CB 63.800 63.800 62.299 1.501 RESID 132 (S): H 8.340 8.340 8.144 0.196 RESID 133 (W): N 122.800 122.800 122.693 0.107 RESID 133 (W): HA 4.530 4.530 4.282 0.248 RESID 133 (W): C 178.200 178.200 177.948 0.252 RESID 133 (W): CA 58.900 58.900 59.904 -1.004 RESID 133 (W): CB 29.200 29.200 27.160 2.040 RESID 133 (W): H 8.380 8.380 7.128 1.252 RESID 134 (A): N 120.600 120.600 120.051 0.549 RESID 134 (A): HA 4.250 4.250 3.803 0.447 RESID 134 (A): C 180.700 180.700 179.806 0.894 RESID 134 (A): CA 55.700 55.700 55.107 0.593 RESID 134 (A): CB 18.000 18.000 17.915 0.085 RESID 134 (A): H 8.420 8.420 8.621 -0.201 RESID 135 (Q): N 118.900 118.900 118.002 0.898 RESID 135 (Q): HA 4.100 4.100 4.004 0.096 RESID 135 (Q): C 179.200 179.200 178.915 0.285 RESID 135 (Q): CA 59.000 59.000 59.192 -0.192 RESID 135 (Q): CB 28.500 28.500 28.616 -0.116 RESID 135 (Q): H 7.860 7.860 7.793 0.068 RESID 136 (E): N 120.900 120.900 118.256 2.644 RESID 136 (E): HA 3.820 3.820 4.151 -0.331 RESID 136 (E): C 177.800 177.800 179.031 -1.231 RESID 136 (E): CA 59.000 59.000 59.104 -0.104 RESID 136 (E): CB 30.000 30.000 29.418 0.582 RESID 136 (E): H 7.720 7.720 7.746 -0.026 RESID 137 (D): N 118.200 118.200 120.581 -2.381 RESID 137 (D): HA 4.460 4.460 4.395 0.065 RESID 137 (D): C 178.100 178.100 178.441 -0.341 RESID 137 (D): CA 57.200 57.200 57.895 -0.695 RESID 137 (D): CB 40.100 40.100 40.470 -0.370 RESID 137 (D): H 8.800 8.800 8.488 0.312 RESID 138 (Q): N 116.900 116.900 118.440 -1.540 RESID 138 (Q): HA 3.880 3.880 4.092 -0.212 RESID 138 (Q): C 178.400 178.400 178.141 0.259 RESID 138 (Q): CA 58.900 58.900 58.436 0.464 RESID 138 (Q): CB 28.700 28.700 28.407 0.293 RESID 138 (Q): H 7.510 7.510 7.684 -0.174 RESID 139 (Q): N 119.500 119.500 119.483 0.017 RESID 139 (Q): HA 4.110 4.110 4.053 0.057 RESID 139 (Q): C 178.900 178.900 178.697 0.203 RESID 139 (Q): CA 58.900 58.900 59.033 -0.133 RESID 139 (Q): CB 28.600 28.600 28.539 0.061 RESID 139 (Q): H 7.520 7.520 7.629 -0.109 RESID 140 (D): N 121.700 121.700 119.211 2.489 RESID 140 (D): HA 4.020 4.020 4.624 -0.604 RESID 140 (D): C 177.700 177.700 177.874 -0.174 RESID 140 (D): CA 57.300 57.300 56.206 1.094 RESID 140 (D): CB 40.700 40.700 40.273 0.427 RESID 140 (D): H 9.130 9.130 8.266 0.864 RESID 141 (A): N 121.000 121.000 124.318 -3.318 RESID 141 (A): HA 4.250 4.250 4.123 0.127 RESID 141 (A): C 180.800 180.800 178.797 2.003 RESID 141 (A): CA 55.400 55.400 55.134 0.266 RESID 141 (A): CB 19.500 19.500 18.512 0.988 RESID 141 (A): H 8.720 8.720 7.722 0.998 RESID 142 (D): N 119.100 119.100 117.953 1.147 RESID 142 (D): HA 4.430 4.430 4.318 0.112 RESID 142 (D): C 178.600 178.600 178.576 0.024 RESID 142 (D): CA 57.600 57.600 57.627 -0.027 RESID 142 (D): CB 41.300 41.300 40.589 0.711 RESID 142 (D): H 7.850 7.850 8.487 -0.637 RESID 143 (E): N 119.500 119.500 118.212 1.288 RESID 143 (E): HA 4.030 4.030 4.169 -0.139 RESID 143 (E): C 180.100 180.100 178.646 1.454 RESID 143 (E): CA 59.700 59.700 58.919 0.781 RESID 143 (E): CB 29.600 29.600 29.825 -0.225 RESID 143 (E): H 7.860 7.860 7.666 0.194 RESID 144 (D): N 121.000 121.000 120.869 0.131 RESID 144 (D): HA 4.650 4.650 4.469 0.181 RESID 144 (D): C 179.500 179.500 178.983 0.517 RESID 144 (D): CA 57.500 57.500 57.435 0.065 RESID 144 (D): CB 41.100 41.100 40.862 0.238 RESID 144 (D): H 8.840 8.840 8.287 0.553 RESID 145 (R): N 121.400 121.400 119.094 2.306 RESID 145 (R): HA 4.130 4.130 3.977 0.153 RESID 145 (R): C 178.700 178.700 178.526 0.174 RESID 145 (R): CA 59.500 59.500 59.305 0.195 RESID 145 (R): CB 29.600 29.600 29.257 0.343 RESID 145 (R): H 8.510 8.510 8.246 0.264 RESID 146 (R): N 119.400 119.400 118.938 0.462 RESID 146 (R): HA 4.110 4.110 4.154 -0.044 RESID 146 (R): C 178.400 178.400 178.255 0.145 RESID 146 (R): CA 59.400 59.400 58.598 0.802 RESID 146 (R): CB 30.200 30.200 29.818 0.382 RESID 146 (R): H 7.680 7.680 7.837 -0.157 RESID 147 (A): N 120.300 120.300 123.004 -2.704 RESID 147 (A): HA 4.310 4.310 4.099 0.211 RESID 147 (A): C 179.500 179.500 179.148 0.352 RESID 147 (A): CA 54.100 54.100 54.924 -0.824 RESID 147 (A): CB 19.100 19.100 18.542 0.558 RESID 147 (A): H 7.840 7.840 8.180 -0.340 RESID 148 (F): N 119.900 119.900 117.317 2.583 RESID 148 (F): HA 4.390 4.390 4.217 0.173 RESID 148 (F): C 176.900 176.900 178.188 -1.288 RESID 148 (F): CA 60.500 60.500 60.832 -0.332 RESID 148 (F): CB 39.700 39.700 38.650 1.050 RESID 148 (F): H 8.210 8.210 7.847 0.363 RESID 149 (Q): N 118.500 118.500 119.986 -1.486 RESID 149 (Q): HA 4.130 4.130 4.069 0.061 RESID 149 (Q): C 176.400 176.400 176.863 -0.463 RESID 149 (Q): CA 56.900 56.900 58.617 -1.717 RESID 149 (Q): CB 28.900 28.900 29.492 -0.592 RESID 149 (Q): H 7.960 7.960 8.533 -0.573 RESID 150 (M): N 118.000 118.000 111.044 6.956 RESID 150 (M): HA 4.360 4.360 4.679 -0.319 RESID 150 (M): C 176.300 176.300 174.693 1.607 RESID 150 (M): CA 56.000 56.000 55.250 0.750 RESID 150 (M): CB 32.800 32.800 34.022 -1.222 RESID 150 (M): H 7.760 7.760 7.588 0.172 RESID 151 (L): N 121.200 121.200 123.204 -2.004 RESID 151 (L): HA 4.270 4.270 4.547 -0.277 RESID 151 (L): C 177.100 177.100 175.625 1.475 RESID 151 (L): CA 55.400 55.400 54.785 0.615 RESID 151 (L): CB 42.300 42.300 43.333 -1.033 RESID 151 (L): H 7.690 7.690 7.952 -0.262 RESID 152 (R): N 121.800 121.800 122.672 -0.872 RESID 152 (R): HA 4.240 4.240 4.219 0.021 RESID 152 (R): C 176.000 176.000 176.600 -0.600 RESID 152 (R): CA 56.200 56.200 56.842 -0.642 RESID 152 (R): CB 30.900 30.900 30.366 0.534 RESID 152 (R): H 8.120 8.120 8.411 -0.291 RESID 153 (R): N 123.100 123.100 120.354 2.746 RESID 153 (R): HA 4.360 4.360 3.900 0.460 RESID 153 (R): C 174.900 174.900 175.786 -0.886 RESID 153 (R): CA 56.000 56.000 56.436 -0.436 RESID 153 (R): CB 31.000 31.000 28.477 2.522 RESID 153 (R): H 8.380 8.380 8.756 -0.376 N HA C CA CB H RESID 3 (N): 2.501 -0.081 1.390 1.217 0.738 -0.663 RESID 4 (L): -2.781 0.035 -0.455 -0.291 0.203 0.333 RESID 5 (K): 1.361 -0.106 -0.385 1.393 0.411 0.114 RESID 6 (H): -1.278 -0.096 0.531 0.464 0.639 -0.073 RESID 7 (I): -1.137 -0.044 -0.990 0.395 0.756 -0.401 RESID 8 (I): 0.846 0.118 0.136 -0.126 1.048 -0.433 RESID 9 (T): 0.826 -0.069 -0.335 0.624 -0.109 0.663 RESID 10 (L): 0.338 -0.038 0.532 1.084 1.072 0.389 RESID 11 (G): 0.724 ----- -1.163 0.452 ----- 0.150 RESID 12 (Q): 0.504 -0.435 1.081 1.935 -0.764 0.522 RESID 13 (V): 0.599 -0.025 0.572 0.422 0.726 0.380 RESID 14 (I): 1.542 -0.290 -0.727 0.641 0.683 -0.040 RESID 15 (H): 0.768 -0.517 -0.888 2.185 -0.118 0.626 RESID 16 (K): -1.904 -0.118 0.278 0.647 0.323 -0.437 RESID 17 (R): -1.569 -0.080 2.410 0.084 0.309 -0.556 RESID 18 (C): 2.345 -0.380 -0.248 5.451 -0.448 0.943 RESID 19 (E): -2.299 -0.239 -0.382 -0.381 0.371 -0.197 RESID 20 (E): 1.228 -0.174 0.099 0.071 0.612 -0.394 RESID 21 (M): -0.722 -0.128 1.185 1.018 0.581 -0.359 RESID 22 (K): -2.478 -0.393 -0.333 0.803 0.393 -0.107 RESID 23 (Y): -1.660 0.141 -1.150 -3.163 0.448 -0.500 RESID 24 (C): -4.433 -0.712 -1.185 1.250 0.466 -0.701 RESID 25 (K): -5.302 -0.463 1.149 1.212 0.695 -0.580 RESID 26 (K): 1.590 0.093 1.899 -0.970 -1.384 2.058 RESID 27 (Q): 2.855 -0.443 1.812 -0.136 3.307 1.607 RESID 28 (C): 0.406 0.513 -0.528 2.904 -0.428 0.580 RESID 29 (R): -1.673 -0.065 0.492 0.402 0.349 -0.159 RESID 30 (R): 0.344 -0.214 -0.454 -1.182 -0.911 0.575 RESID 31 (L): -1.089 0.197 -0.191 0.751 -0.247 -0.544 RESID 32 (G): -0.063 ----- -0.505 0.977 ----- -0.537 RESID 33 (H): -1.633 0.071 1.445 0.306 0.438 0.508 RESID 34 (R): 2.418 -0.006 0.912 -0.231 0.303 0.050 RESID 35 (V): -1.872 -0.087 -0.137 1.235 -0.104 0.283 RESID 36 (L): -1.689 0.182 0.511 0.183 0.189 -0.756 RESID 37 (G): -0.094 ----- 0.416 -0.090 ----- -0.112 RESID 38 (L): 0.497 -0.171 -1.145 0.310 -0.659 0.287 RESID 39 (I): -7.594 0.204 1.044 -0.874 0.560 0.099 RESID 40 (K): 0.359 0.326 ----- 0.584 0.052 -0.814 RESID 41 (P): ----- 0.090 -0.081 -0.061 0.234 ----- RESID 42 (L): -4.846 0.084 -0.489 -0.722 -0.824 -0.289 RESID 43 (E): -0.299 -0.071 0.750 0.031 0.545 -0.315 RESID 44 (M): 0.921 -0.015 1.128 0.513 -0.385 0.039 RESID 45 (L): -0.381 -0.150 -0.540 -1.805 -0.630 -0.149 RESID 46 (Q): -0.384 -0.052 -1.537 -0.595 1.663 -0.665 RESID 47 (D): -0.683 0.219 -0.562 -1.487 0.389 -0.006 RESID 48 (Q): 2.034 -0.056 -0.095 0.424 -1.306 0.435 RESID 49 (G): -1.347 ----- 0.398 1.208 ----- 0.177 RESID 50 (K): -1.479 0.438 1.270 -0.130 1.163 -0.284 RESID 51 (R): 4.606 0.397 1.830 -0.829 0.631 0.179 RESID 52 (S): -0.835 -0.109 -0.071 0.182 0.339 -0.350 RESID 53 (V): -0.535 0.184 ----- -0.188 -0.086 0.113 RESID 54 (P): ----- 0.102 0.362 -0.922 1.525 ----- RESID 55 (S): -1.093 -0.136 -0.175 0.376 -0.508 1.019 RESID 56 (E): 0.449 0.076 0.952 0.155 -0.320 0.018 RESID 57 (K): 1.003 -0.108 1.288 0.462 0.824 -0.200 RESID 58 (L): 1.976 -0.006 -0.152 0.231 -0.787 0.557 RESID 59 (T): 4.573 -0.248 0.412 0.637 -0.039 0.627 RESID 60 (T): 1.188 -0.085 0.222 0.796 -0.269 0.751 RESID 61 (A): 0.155 0.018 0.407 0.486 0.484 0.258 RESID 62 (M): 0.706 -0.136 -0.435 -0.163 0.227 0.086 RESID 63 (N): 0.997 0.042 1.144 -0.340 -0.565 -0.528 RESID 64 (R): 1.888 0.031 0.193 0.165 0.542 0.408 RESID 65 (F): 0.790 0.144 -0.512 1.233 0.436 -0.259 RESID 66 (K): 0.103 -0.149 -1.219 1.019 0.206 -0.307 RESID 67 (A): -2.193 0.087 1.267 0.349 -0.584 -0.309 RESID 68 (A): 0.143 0.100 -0.023 0.322 -0.521 -0.419 RESID 69 (L): -0.232 0.015 0.127 -0.712 -0.106 -0.625 RESID 70 (E): 2.790 0.062 1.310 0.259 0.366 0.807 RESID 71 (E): 3.264 -0.049 0.881 0.279 0.882 0.704 RESID 72 (A): -0.370 -0.205 -1.520 0.500 -0.896 0.600 RESID 73 (N): -1.543 0.078 -0.461 0.222 0.710 -0.300 RESID 74 (G): -2.920 ----- 0.916 0.153 ----- -0.429 RESID 75 (E): 0.791 0.252 -0.848 -0.932 0.183 -0.405 RESID 76 (I): 1.798 -0.105 1.235 0.791 -0.073 -0.091 RESID 77 (E): 0.198 -0.091 1.229 0.670 -0.646 -0.022 RESID 78 (K): 2.274 -0.123 0.617 1.304 0.123 -0.759 RESID 79 (F): 0.000 0.122 -2.075 1.011 -1.939 0.572 RESID 80 (S): -0.874 0.140 -1.188 0.923 -0.749 0.140 RESID 81 (N): -1.840 0.285 ----- -0.669 0.772 -0.337 RESID 82 (R): -0.415 0.741 -0.001 1.057 1.323 0.411 RESID 83 (S): 1.987 -0.262 1.266 1.137 -0.742 0.083 RESID 84 (N): 0.153 -0.093 1.458 -0.180 -1.264 -0.061 RESID 85 (I): 0.386 -0.227 -0.646 -0.750 0.460 -0.213 RESID 86 (C): 1.075 0.206 0.373 0.979 -0.200 0.359 RESID 87 (R): 0.739 -0.141 0.004 0.232 -0.096 0.339 RESID 88 (F): -1.635 -0.097 0.170 0.740 0.938 -0.705 RESID 89 (L): -1.243 0.791 -0.341 -0.115 0.887 0.409 RESID 90 (T): -0.796 0.087 -0.646 0.147 0.243 0.412 RESID 91 (A): 1.395 0.087 -0.046 0.081 0.871 -0.485 RESID 92 (S): 0.611 -0.004 ----- -0.941 2.554 -0.446 RESID 93 (Q): 4.393 0.025 0.342 -1.466 -0.542 0.592 RESID 94 (D): 1.917 -0.316 ----- 0.015 -0.001 -1.018 RESID 95 (K): -0.285 ----- ----- ----- ----- -0.325 RESID 96 (I): ----- -0.107 0.161 0.921 -1.465 ----- RESID 97 (L): 3.715 -0.282 -0.689 -0.455 0.884 -0.441 RESID 98 (F): 1.272 0.199 0.240 0.828 0.315 0.586 RESID 99 (K): -4.269 0.029 1.070 0.954 0.959 -0.471 RESID 100 (D): -1.696 0.147 0.476 0.909 0.317 -0.195 RESID 101 (V): 3.709 0.037 -0.919 -0.623 0.374 0.368 RESID 102 (N): 2.624 -0.293 -0.170 -0.382 -0.506 0.969 RESID 103 (R): 1.980 0.033 -0.150 -0.043 -0.256 -0.512 RESID 104 (K): -0.989 -0.108 0.453 0.993 -0.213 0.064 RESID 105 (L): -2.726 -0.177 -0.219 0.388 0.587 -0.101 RESID 106 (S): -3.250 -0.593 1.121 -0.674 -0.301 0.045 RESID 107 (D): -0.228 0.082 1.026 0.452 -0.365 0.819 RESID 108 (V): 0.058 0.276 0.811 -0.614 -0.179 1.173 RESID 109 (W): 0.707 0.333 -0.005 0.377 0.066 0.912 RESID 110 (K): 0.968 -0.110 -1.094 0.688 0.112 0.233 RESID 111 (E): -1.547 -0.109 -0.245 0.610 0.358 -0.689 RESID 112 (L): -2.508 -0.434 0.005 0.600 0.129 0.131 RESID 113 (S): -1.790 -0.298 0.259 0.556 -0.233 0.485 RESID 114 (L): 0.229 -0.035 1.639 0.840 1.083 -0.307 RESID 115 (L): -0.257 0.074 0.397 0.741 1.226 0.147 RESID 116 (L): -1.308 0.013 0.082 -0.583 -0.159 0.282 RESID 117 (Q): 2.578 0.066 -0.251 -0.024 0.177 -0.047 RESID 118 (V): -1.673 -0.001 -0.230 -0.465 1.472 0.422 RESID 119 (E): -2.234 0.191 -1.499 -0.726 1.421 0.217 RESID 120 (Q): -2.492 0.129 -1.589 -1.504 -1.337 -0.696 RESID 121 (R): 1.235 -0.064 0.136 -0.309 0.556 -0.552 RESID 122 (M): 2.791 -0.281 ----- -0.026 2.097 0.429 RESID 123 (P): ----- -0.004 0.699 -0.556 -0.565 ----- RESID 124 (V): -2.079 -0.318 0.428 1.031 -1.301 -0.193 RESID 125 (S): 2.375 -0.077 ----- 0.239 -0.446 0.086 RESID 126 (P): ----- 0.104 1.042 0.099 1.980 ----- RESID 127 (I): -0.385 -0.002 0.095 -0.802 2.599 -0.762 RESID 128 (S): -2.953 -0.002 0.371 -0.887 1.735 -0.839 RESID 129 (Q): 3.773 -0.335 -0.031 1.193 -0.323 -0.283 RESID 130 (G): -0.538 ----- 0.950 -0.599 ----- 0.108 RESID 131 (A): -1.334 1.056 1.433 2.099 0.412 -0.433 RESID 132 (S): -1.567 0.039 0.288 -0.024 1.501 0.196 RESID 133 (W): 0.107 0.248 0.252 -1.004 2.040 1.252 RESID 134 (A): 0.549 0.447 0.894 0.593 0.085 -0.201 RESID 135 (Q): 0.898 0.096 0.285 -0.192 -0.116 0.068 RESID 136 (E): 2.644 -0.331 -1.231 -0.104 0.582 -0.026 RESID 137 (D): -2.381 0.065 -0.341 -0.695 -0.370 0.312 RESID 138 (Q): -1.540 -0.212 0.259 0.464 0.293 -0.174 RESID 139 (Q): 0.017 0.057 0.203 -0.133 0.061 -0.109 RESID 140 (D): 2.489 -0.604 -0.174 1.094 0.427 0.864 RESID 141 (A): -3.318 0.127 2.003 0.266 0.988 0.998 RESID 142 (D): 1.147 0.112 0.024 -0.027 0.711 -0.637 RESID 143 (E): 1.288 -0.139 1.454 0.781 -0.225 0.194 RESID 144 (D): 0.131 0.181 0.517 0.065 0.238 0.553 RESID 145 (R): 2.306 0.153 0.174 0.195 0.343 0.264 RESID 146 (R): 0.462 -0.044 0.145 0.802 0.382 -0.157 RESID 147 (A): -2.704 0.211 0.352 -0.824 0.558 -0.340 RESID 148 (F): 2.583 0.173 -1.288 -0.332 1.050 0.363 RESID 149 (Q): -1.486 0.061 -0.463 -1.717 -0.592 -0.573 RESID 150 (M): 6.956 -0.319 1.607 0.750 -1.222 0.172 RESID 151 (L): -2.004 -0.277 1.475 0.615 -1.033 -0.262 RESID 152 (R): -0.872 0.021 -0.600 -0.642 0.534 -0.291 RESID 153 (R): 2.746 0.460 -0.886 -0.436 2.522 -0.376 DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 147 Average Difference: -0.014 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 157 Average Difference: 0.008 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 144 Average Difference: -0.181 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 151 Average Difference: -0.215 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 145 Average Difference: -0.247 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 147 Average Difference: -0.027 +/- 0.526 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 119.698 0.302 RESID 2 (E): HA 3.980 3.980 4.089 -0.109 RESID 2 (E): C 178.400 178.400 177.852 0.548 RESID 2 (E): CA 59.400 59.400 59.176 0.224 RESID 2 (E): CB 29.200 29.200 29.095 0.105 RESID 2 (E): H 8.140 8.140 8.923 -0.783 RESID 3 (N): N 117.300 117.300 114.962 2.338 RESID 3 (N): HA 4.640 4.640 4.735 -0.095 RESID 3 (N): C 177.900 177.900 176.523 1.377 RESID 3 (N): CA 55.800 55.800 54.613 1.187 RESID 3 (N): CB 39.000 39.000 38.232 0.768 RESID 3 (N): H 7.960 7.960 8.606 -0.646 RESID 4 (L): N 119.700 119.700 122.521 -2.821 RESID 4 (L): HA 4.030 4.030 3.972 0.058 RESID 4 (L): C 177.900 177.900 178.416 -0.516 RESID 4 (L): CA 58.400 58.400 58.743 -0.343 RESID 4 (L): CB 42.000 42.000 41.888 0.112 RESID 4 (L): H 8.450 8.450 8.078 0.372 RESID 5 (K): N 118.200 118.200 117.207 0.993 RESID 5 (K): HA 3.940 3.940 4.003 -0.063 RESID 5 (K): C 179.200 179.200 179.290 -0.090 RESID 5 (K): CA 60.000 60.000 59.407 0.593 RESID 5 (K): CB 31.900 31.900 32.024 -0.124 RESID 5 (K): H 7.940 7.940 7.910 0.030 RESID 6 (H): N 118.400 118.400 119.509 -1.109 RESID 6 (H): HA 4.420 4.420 4.476 -0.056 RESID 6 (H): C 178.200 178.200 177.363 0.837 RESID 6 (H): CA 59.100 59.100 59.390 -0.290 RESID 6 (H): CB 30.900 30.900 30.278 0.622 RESID 6 (H): H 7.710 7.710 7.828 -0.118 RESID 7 (I): N 120.300 120.300 121.297 -0.997 RESID 7 (I): HA 3.440 3.440 3.521 -0.081 RESID 7 (I): C 176.500 176.500 177.419 -0.919 RESID 7 (I): CA 66.000 66.000 65.607 0.393 RESID 7 (I): CB 38.700 38.700 37.995 0.705 RESID 7 (I): H 7.950 7.950 8.446 -0.496 RESID 8 (I): N 120.200 120.200 119.477 0.723 RESID 8 (I): HA 3.580 3.580 3.433 0.147 RESID 8 (I): C 178.000 178.000 177.784 0.216 RESID 8 (I): CA 65.800 65.800 66.008 -0.208 RESID 8 (I): CB 38.600 38.600 37.511 1.089 RESID 8 (I): H 8.450 8.450 8.953 -0.503 RESID 9 (T): N 115.400 115.400 114.572 0.828 RESID 9 (T): HA 3.880 3.880 3.970 -0.090 RESID 9 (T): C 176.300 176.300 176.107 0.193 RESID 9 (T): CA 66.900 66.900 66.117 0.783 RESID 9 (T): CB 68.800 68.800 68.812 -0.012 RESID 9 (T): H 8.120 8.120 7.536 0.584 RESID 10 (L): N 122.100 122.100 121.788 0.312 RESID 10 (L): HA 4.050 4.050 4.120 -0.070 RESID 10 (L): C 178.800 178.800 178.342 0.458 RESID 10 (L): CA 57.900 57.900 56.798 1.102 RESID 10 (L): CB 42.300 42.300 41.212 1.089 RESID 10 (L): H 7.950 7.950 7.584 0.366 RESID 11 (G): N 105.800 105.800 106.227 -0.427 RESID 11 (G): C 174.700 174.700 176.377 -1.677 RESID 11 (G): CA 47.500 47.500 47.087 0.413 RESID 11 (G): H 8.660 8.660 8.612 0.048 RESID 12 (Q): N 119.600 119.600 119.791 -0.191 RESID 12 (Q): HA 3.990 3.990 4.419 -0.429 RESID 12 (Q): C 179.600 179.600 178.751 0.849 RESID 12 (Q): CA 59.300 59.300 57.323 1.977 RESID 12 (Q): CB 27.900 27.900 28.437 -0.537 RESID 12 (Q): H 8.050 8.050 7.648 0.402 RESID 13 (V): N 122.600 122.600 122.458 0.142 RESID 13 (V): HA 3.670 3.670 3.594 0.076 RESID 13 (V): C 178.500 178.500 177.859 0.641 RESID 13 (V): CA 66.700 66.700 66.853 -0.153 RESID 13 (V): CB 31.900 31.900 31.513 0.387 RESID 13 (V): H 8.300 8.300 7.934 0.366 RESID 14 (I): N 121.000 121.000 118.953 2.047 RESID 14 (I): HA 3.470 3.470 3.507 -0.037 RESID 14 (I): C 177.700 177.700 177.640 0.060 RESID 14 (I): CA 65.800 65.800 65.407 0.393 RESID 14 (I): CB 38.400 38.400 37.716 0.684 RESID 14 (I): H 8.480 8.480 8.570 -0.090 RESID 15 (H): N 118.900 118.900 118.314 0.586 RESID 15 (H): HA 3.900 3.900 4.341 -0.441 RESID 15 (H): C 176.200 176.200 177.004 -0.804 RESID 15 (H): CA 61.300 61.300 59.003 2.297 RESID 15 (H): CB 30.000 30.000 30.162 -0.162 RESID 15 (H): H 8.250 8.250 7.557 0.693 RESID 16 (K): N 118.500 118.500 120.082 -1.582 RESID 16 (K): HA 3.670 3.670 3.707 -0.037 RESID 16 (K): C 179.200 179.200 178.863 0.337 RESID 16 (K): CA 59.500 59.500 58.778 0.722 RESID 16 (K): CB 32.500 32.500 32.158 0.342 RESID 16 (K): H 7.820 7.820 8.160 -0.340 RESID 17 (R): N 117.600 117.600 119.391 -1.791 RESID 17 (R): HA 3.960 3.960 4.226 -0.266 RESID 17 (R): C 180.600 180.600 178.538 2.062 RESID 17 (R): CA 59.200 59.200 59.189 0.011 RESID 17 (R): CB 30.500 30.500 30.282 0.218 RESID 17 (R): H 8.330 8.330 8.815 -0.485 RESID 18 (C): N 118.100 118.100 114.170 3.930 RESID 18 (C): HA 3.890 3.890 4.171 -0.281 RESID 18 (C): C 177.300 177.300 176.136 1.164 RESID 18 (C): CA 65.900 65.900 60.736 5.164 RESID 18 (C): CB 27.600 27.600 28.091 -0.491 RESID 18 (C): H 8.550 8.550 7.522 1.028 RESID 19 (E): N 117.900 117.900 118.615 -0.715 RESID 19 (E): HA 3.810 3.810 3.968 -0.158 RESID 19 (E): C 177.100 177.100 177.668 -0.568 RESID 19 (E): CA 58.300 58.300 58.376 -0.076 RESID 19 (E): CB 30.000 30.000 29.605 0.396 RESID 19 (E): H 7.540 7.540 7.634 -0.094 RESID 20 (E): N 115.400 115.400 114.881 0.519 RESID 20 (E): HA 4.220 4.220 4.303 -0.083 RESID 20 (E): C 177.100 177.100 176.910 0.190 RESID 20 (E): CA 55.900 55.900 56.199 -0.299 RESID 20 (E): CB 30.600 30.600 30.001 0.599 RESID 20 (E): H 7.190 7.190 7.540 -0.350 RESID 21 (M): N 120.500 120.500 121.669 -1.169 RESID 21 (M): HA 4.260 4.260 4.287 -0.027 RESID 21 (M): C 177.800 177.800 177.276 0.524 RESID 21 (M): CA 56.400 56.400 56.443 -0.043 RESID 21 (M): CB 33.300 33.300 32.858 0.442 RESID 21 (M): H 6.940 6.940 7.141 -0.201 RESID 22 (K): N 120.500 120.500 120.137 0.363 RESID 22 (K): HA 3.950 3.950 4.424 -0.474 RESID 22 (K): C 175.400 175.400 175.515 -0.115 RESID 22 (K): CA 57.000 57.000 56.065 0.935 RESID 22 (K): CB 33.600 33.600 33.044 0.556 RESID 22 (K): H 8.760 8.760 8.808 -0.048 RESID 23 (Y): N 115.500 115.500 118.816 -3.316 RESID 23 (Y): HA 4.910 4.910 4.671 0.239 RESID 23 (Y): C 173.700 173.700 174.610 -0.910 RESID 23 (Y): CA 55.000 55.000 58.434 -3.434 RESID 23 (Y): CB 41.900 41.900 41.891 0.009 RESID 23 (Y): H 7.260 7.260 7.487 -0.227 RESID 24 (C): N 113.600 113.600 116.968 -3.368 RESID 24 (C): HA 3.700 3.700 4.151 -0.451 RESID 24 (C): C 174.700 174.700 175.669 -0.969 RESID 24 (C): CA 60.400 60.400 59.015 1.385 RESID 24 (C): CB 26.100 26.100 25.739 0.361 RESID 24 (C): H 8.720 8.720 9.012 -0.292 RESID 25 (K): N 115.800 115.800 118.957 -3.157 RESID 25 (K): HA 3.580 3.580 3.834 -0.254 RESID 25 (K): C 179.800 179.800 178.470 1.330 RESID 25 (K): CA 60.700 60.700 59.707 0.993 RESID 25 (K): CB 33.300 33.300 32.239 1.061 RESID 25 (K): H 8.050 8.050 8.473 -0.423 RESID 26 (K): N 121.000 121.000 118.983 2.017 RESID 26 (K): HA 3.990 3.990 3.942 0.048 RESID 26 (K): C 181.300 181.300 179.313 1.987 RESID 26 (K): CA 59.000 59.000 59.950 -0.951 RESID 26 (K): CB 30.400 30.400 31.678 -1.278 RESID 26 (K): H 10.600 10.600 8.384 2.216 RESID 27 (Q): N 120.500 120.500 118.319 2.181 RESID 27 (Q): HA 3.970 3.970 4.297 -0.327 RESID 27 (Q): C 180.200 180.200 178.641 1.559 RESID 27 (Q): CA 59.300 59.300 59.206 0.094 RESID 27 (Q): CB 32.100 32.100 28.981 3.119 RESID 27 (Q): H 9.890 9.890 7.997 1.893 RESID 28 (C): N 118.800 118.800 119.102 -0.302 RESID 28 (C): HA 4.210 4.210 3.783 0.427 RESID 28 (C): C 176.200 176.200 176.394 -0.194 RESID 28 (C): CA 64.300 64.300 64.364 -0.064 RESID 28 (C): CB 26.800 26.800 27.411 -0.611 RESID 28 (C): H 8.550 8.550 8.624 -0.074 RESID 29 (R): N 119.300 119.300 119.120 0.180 RESID 29 (R): HA 3.870 3.870 3.787 0.083 RESID 29 (R): C 178.900 178.900 178.978 -0.078 RESID 29 (R): CA 59.300 59.300 59.235 0.065 RESID 29 (R): CB 29.200 29.200 29.720 -0.519 RESID 29 (R): H 8.700 8.700 8.346 0.354 RESID 30 (R): N 119.700 119.700 118.614 1.086 RESID 30 (R): HA 3.890 3.890 4.177 -0.287 RESID 30 (R): C 178.000 178.000 178.342 -0.342 RESID 30 (R): CA 58.200 58.200 59.068 -0.868 RESID 30 (R): CB 29.100 29.100 30.289 -1.189 RESID 30 (R): H 7.810 7.810 7.469 0.341 RESID 31 (L): N 120.600 120.600 121.599 -0.999 RESID 31 (L): HA 4.040 4.040 3.558 0.482 RESID 31 (L): C 178.400 178.400 177.965 0.435 RESID 31 (L): CA 58.300 58.300 57.578 0.722 RESID 31 (L): CB 40.200 40.200 40.095 0.105 RESID 31 (L): H 7.310 7.310 7.691 -0.381 RESID 32 (G): N 105.200 105.200 104.931 0.269 RESID 32 (G): C 175.600 175.600 175.677 -0.077 RESID 32 (G): CA 48.400 48.400 47.053 1.347 RESID 32 (G): H 7.960 7.960 7.720 0.240 RESID 33 (H): N 120.500 120.500 122.275 -1.775 RESID 33 (H): HA 4.230 4.230 4.130 0.100 RESID 33 (H): C 179.400 179.400 178.023 1.377 RESID 33 (H): CA 59.600 59.600 58.900 0.700 RESID 33 (H): CB 30.600 30.600 30.075 0.525 RESID 33 (H): H 8.340 8.340 7.745 0.595 RESID 34 (R): N 121.900 121.900 119.159 2.741 RESID 34 (R): HA 3.870 3.870 3.967 -0.097 RESID 34 (R): C 179.600 179.600 178.420 1.180 RESID 34 (R): CA 59.500 59.500 59.484 0.016 RESID 34 (R): CB 30.100 30.100 29.671 0.429 RESID 34 (R): H 8.680 8.680 8.593 0.087 RESID 35 (V): N 118.500 118.500 120.536 -2.036 RESID 35 (V): HA 3.410 3.410 3.515 -0.105 RESID 35 (V): C 177.600 177.600 177.758 -0.158 RESID 35 (V): CA 67.800 67.800 66.492 1.308 RESID 35 (V): CB 31.300 31.300 31.409 -0.109 RESID 35 (V): H 8.500 8.500 7.599 0.901 RESID 36 (L): N 118.300 118.300 119.419 -1.119 RESID 36 (L): HA 3.900 3.900 3.772 0.128 RESID 36 (L): C 179.600 179.600 179.149 0.451 RESID 36 (L): CA 58.000 58.000 57.842 0.158 RESID 36 (L): CB 41.400 41.400 41.105 0.295 RESID 36 (L): H 7.890 7.890 8.769 -0.879 RESID 37 (G): N 104.900 104.900 105.351 -0.451 RESID 37 (G): C 175.700 175.700 175.246 0.454 RESID 37 (G): CA 46.700 46.700 46.852 -0.152 RESID 37 (G): H 7.760 7.760 7.726 0.034 RESID 38 (L): N 120.500 120.500 120.273 0.227 RESID 38 (L): HA 3.590 3.590 3.693 -0.103 RESID 38 (L): C 176.900 176.900 178.085 -1.185 RESID 38 (L): CA 56.500 56.500 56.289 0.211 RESID 38 (L): CB 41.600 41.600 42.189 -0.589 RESID 38 (L): H 7.720 7.720 7.382 0.338 RESID 39 (I): N 108.700 108.700 116.311 -7.611 RESID 39 (I): HA 4.190 4.190 3.928 0.262 RESID 39 (I): C 178.100 178.100 176.651 1.449 RESID 39 (I): CA 62.700 62.700 63.107 -0.407 RESID 39 (I): CB 38.500 38.500 38.137 0.363 RESID 39 (I): H 7.540 7.540 7.585 -0.045 RESID 40 (K): N 122.800 122.800 122.199 0.601 RESID 40 (K): HA 4.430 4.430 4.150 0.280 RESID 40 (K): CA 60.700 60.700 60.223 0.477 RESID 40 (K): CB 29.400 29.400 29.515 -0.115 RESID 40 (K): H 7.600 7.600 8.521 -0.921 RESID 41 (P): HA 4.430 4.430 4.280 0.150 RESID 41 (P): C 178.700 178.700 179.335 -0.635 RESID 41 (P): CA 65.500 65.500 65.651 -0.151 RESID 41 (P): CB 31.600 31.600 31.348 0.252 RESID 42 (L): N 114.400 114.400 118.688 -4.288 RESID 42 (L): HA 4.060 4.060 4.015 0.045 RESID 42 (L): C 178.800 178.800 179.353 -0.553 RESID 42 (L): CA 57.100 57.100 57.667 -0.567 RESID 42 (L): CB 40.300 40.300 41.278 -0.978 RESID 42 (L): H 7.200 7.200 7.735 -0.535 RESID 43 (E): N 119.200 119.200 117.355 1.845 RESID 43 (E): HA 3.920 3.920 3.984 -0.064 RESID 43 (E): C 179.100 179.100 178.082 1.018 RESID 43 (E): CA 59.500 59.500 59.043 0.457 RESID 43 (E): CB 30.100 30.100 29.294 0.806 RESID 43 (E): H 8.120 8.120 7.972 0.148 RESID 44 (M): N 116.500 116.500 115.394 1.106 RESID 44 (M): HA 4.310 4.310 4.416 -0.106 RESID 44 (M): C 177.900 177.900 178.442 -0.542 RESID 44 (M): CA 57.600 57.600 57.145 0.455 RESID 44 (M): CB 32.500 32.500 33.063 -0.563 RESID 44 (M): H 7.600 7.600 7.875 -0.275 RESID 45 (L): N 119.900 119.900 117.098 2.802 RESID 45 (L): HA 4.150 4.150 4.498 -0.348 RESID 45 (L): C 178.000 178.000 179.013 -1.013 RESID 45 (L): CA 56.600 56.600 57.539 -0.939 RESID 45 (L): CB 42.000 42.000 40.126 1.874 RESID 45 (L): H 7.620 7.620 7.629 -0.009 RESID 46 (Q): N 118.300 118.300 120.224 -1.924 RESID 46 (Q): HA 4.020 4.020 4.176 -0.156 RESID 46 (Q): C 176.500 176.500 178.109 -1.609 RESID 46 (Q): CA 57.700 57.700 58.499 -0.799 RESID 46 (Q): CB 29.500 29.500 27.915 1.585 RESID 46 (Q): H 7.950 7.950 8.725 -0.775 RESID 47 (D): N 119.000 119.000 118.331 0.669 RESID 47 (D): HA 4.570 4.570 4.560 0.010 RESID 47 (D): C 176.900 176.900 178.446 -1.546 RESID 47 (D): CA 55.300 55.300 55.878 -0.578 RESID 47 (D): CB 41.300 41.300 41.029 0.271 RESID 47 (D): H 7.890 7.890 7.775 0.115 RESID 48 (Q): N 119.500 119.500 117.734 1.766 RESID 48 (Q): HA 4.230 4.230 4.079 0.151 RESID 48 (Q): C 177.200 177.200 177.637 -0.437 RESID 48 (Q): CA 56.700 56.700 57.404 -0.704 RESID 48 (Q): CB 29.300 29.300 29.233 0.067 RESID 48 (Q): H 8.080 8.080 7.599 0.481 RESID 49 (G): N 108.100 108.100 106.601 1.499 RESID 49 (G): C 174.300 174.300 175.057 -0.757 RESID 49 (G): CA 46.000 46.000 45.978 0.022 RESID 49 (G): H 8.270 8.270 7.963 0.307 RESID 50 (K): N 120.200 120.200 118.253 1.947 RESID 50 (K): HA 4.320 4.320 4.054 0.266 RESID 50 (K): C 176.400 176.400 176.736 -0.336 RESID 50 (K): CA 56.500 56.500 57.788 -1.288 RESID 50 (K): CB 32.900 32.900 32.927 -0.027 RESID 50 (K): H 8.130 8.130 8.114 0.016 RESID 51 (R): N 121.300 121.300 118.368 2.932 RESID 51 (R): HA 4.460 4.460 4.478 -0.018 RESID 51 (R): C 176.100 176.100 173.960 2.140 RESID 51 (R): CA 56.000 56.000 56.843 -0.843 RESID 51 (R): CB 31.200 31.200 32.848 -1.648 RESID 51 (R): H 8.260 8.260 7.978 0.282 RESID 52 (S): N 116.900 116.900 117.437 -0.537 RESID 52 (S): HA 4.550 4.550 4.609 -0.059 RESID 52 (S): C 173.900 173.900 173.291 0.609 RESID 52 (S): CA 57.800 57.800 58.131 -0.331 RESID 52 (S): CB 64.300 64.300 64.124 0.176 RESID 52 (S): H 8.150 8.150 8.472 -0.322 RESID 53 (V): N 124.300 124.300 125.815 -1.515 RESID 53 (V): HA 4.290 4.290 4.245 0.045 RESID 53 (V): CA 60.400 60.400 59.513 0.887 RESID 53 (V): CB 32.500 32.500 32.544 -0.044 RESID 53 (V): H 8.420 8.420 8.037 0.383 RESID 54 (P): HA 4.490 4.490 4.512 -0.022 RESID 54 (P): C 176.600 176.600 176.377 0.223 RESID 54 (P): CA 62.500 62.500 62.683 -0.183 RESID 54 (P): CB 32.600 32.600 30.334 2.266 RESID 55 (S): N 119.500 119.500 119.279 0.221 RESID 55 (S): HA 4.370 4.370 4.470 -0.100 RESID 55 (S): C 175.500 175.500 175.452 0.048 RESID 55 (S): CA 58.200 58.200 57.502 0.698 RESID 55 (S): CB 64.200 64.200 64.627 -0.427 RESID 55 (S): H 8.970 8.970 8.308 0.662 RESID 56 (E): N 123.000 123.000 120.619 2.381 RESID 56 (E): HA 4.140 4.140 4.238 -0.098 RESID 56 (E): C 179.300 179.300 178.382 0.918 RESID 56 (E): CA 59.700 59.700 58.785 0.915 RESID 56 (E): CB 29.200 29.200 29.551 -0.351 RESID 56 (E): H 9.030 9.030 9.052 -0.022 RESID 57 (K): N 118.900 118.900 118.842 0.058 RESID 57 (K): HA 4.000 4.000 4.141 -0.141 RESID 57 (K): C 179.400 179.400 178.319 1.081 RESID 57 (K): CA 59.600 59.600 58.745 0.855 RESID 57 (K): CB 32.700 32.700 32.069 0.631 RESID 57 (K): H 8.150 8.150 8.254 -0.104 RESID 58 (L): N 122.800 122.800 120.506 2.294 RESID 58 (L): HA 4.100 4.100 4.082 0.018 RESID 58 (L): C 178.200 178.200 178.264 -0.064 RESID 58 (L): CA 58.300 58.300 58.266 0.034 RESID 58 (L): CB 40.500 40.500 41.400 -0.900 RESID 58 (L): H 8.420 8.420 7.670 0.750 RESID 59 (T): N 117.800 117.800 113.358 4.442 RESID 59 (T): HA 3.730 3.730 4.041 -0.311 RESID 59 (T): C 176.800 176.800 176.673 0.127 RESID 59 (T): CA 67.500 67.500 66.851 0.649 RESID 59 (T): CB 68.400 68.400 68.111 0.289 RESID 59 (T): H 8.600 8.600 7.620 0.980 RESID 60 (T): N 118.300 118.300 117.467 0.833 RESID 60 (T): HA 3.980 3.980 4.043 -0.063 RESID 60 (T): C 176.400 176.400 176.022 0.378 RESID 60 (T): CA 66.900 66.900 66.566 0.334 RESID 60 (T): CB 68.400 68.400 68.539 -0.139 RESID 60 (T): H 8.390 8.390 7.548 0.842 RESID 61 (A): N 124.900 124.900 124.458 0.442 RESID 61 (A): HA 4.120 4.120 4.154 -0.034 RESID 61 (A): C 180.000 180.000 179.671 0.329 RESID 61 (A): CA 55.800 55.800 55.395 0.405 RESID 61 (A): CB 18.800 18.800 18.228 0.572 RESID 61 (A): H 8.090 8.090 7.832 0.258 RESID 62 (M): N 118.300 118.300 117.582 0.718 RESID 62 (M): HA 4.110 4.110 4.248 -0.138 RESID 62 (M): C 178.300 178.300 178.712 -0.412 RESID 62 (M): CA 59.600 59.600 59.753 -0.153 RESID 62 (M): CB 32.500 32.500 32.263 0.237 RESID 62 (M): H 8.820 8.820 8.633 0.187 RESID 63 (N): N 119.500 119.500 118.581 0.919 RESID 63 (N): HA 4.580 4.580 4.517 0.063 RESID 63 (N): C 179.000 179.000 177.861 1.139 RESID 63 (N): CA 56.300 56.300 56.647 -0.346 RESID 63 (N): CB 37.700 37.700 38.251 -0.551 RESID 63 (N): H 8.320 8.320 8.813 -0.493 RESID 64 (R): N 122.500 122.500 120.474 2.026 RESID 64 (R): HA 4.190 4.190 4.170 0.020 RESID 64 (R): C 179.300 179.300 179.059 0.241 RESID 64 (R): CA 59.700 59.700 59.334 0.366 RESID 64 (R): CB 30.700 30.700 30.053 0.647 RESID 64 (R): H 8.560 8.560 8.033 0.527 RESID 65 (F): N 123.100 123.100 122.412 0.688 RESID 65 (F): HA 4.470 4.470 4.304 0.166 RESID 65 (F): C 176.400 176.400 177.007 -0.607 RESID 65 (F): CA 60.600 60.600 59.530 1.070 RESID 65 (F): CB 39.400 39.400 38.949 0.451 RESID 65 (F): H 8.560 8.560 8.783 -0.223 RESID 66 (K): N 119.800 119.800 119.588 0.212 RESID 66 (K): HA 3.620 3.620 3.803 -0.183 RESID 66 (K): C 177.600 177.600 178.861 -1.261 RESID 66 (K): CA 60.700 60.700 59.696 1.004 RESID 66 (K): CB 32.500 32.500 32.320 0.180 RESID 66 (K): H 8.610 8.610 8.884 -0.274 RESID 67 (A): N 119.000 119.000 121.812 -2.812 RESID 67 (A): HA 4.230 4.230 4.059 0.171 RESID 67 (A): C 180.400 180.400 179.074 1.326 RESID 67 (A): CA 55.000 55.000 54.735 0.265 RESID 67 (A): CB 18.000 18.000 18.649 -0.649 RESID 67 (A): H 8.000 8.000 8.239 -0.239 RESID 68 (A): N 122.200 122.200 121.826 0.374 RESID 68 (A): HA 4.190 4.190 4.100 0.090 RESID 68 (A): C 179.800 179.800 179.809 -0.009 RESID 68 (A): CA 55.200 55.200 54.847 0.353 RESID 68 (A): CB 17.800 17.800 18.311 -0.511 RESID 68 (A): H 7.950 7.950 8.427 -0.477 RESID 69 (L): N 118.900 118.900 119.275 -0.375 RESID 69 (L): HA 3.850 3.850 3.855 -0.005 RESID 69 (L): C 179.200 179.200 178.972 0.228 RESID 69 (L): CA 57.500 57.500 58.196 -0.696 RESID 69 (L): CB 41.400 41.400 41.577 -0.177 RESID 69 (L): H 8.020 8.020 8.367 -0.347 RESID 70 (E): N 120.500 120.500 117.762 2.738 RESID 70 (E): HA 3.940 3.940 3.777 0.163 RESID 70 (E): C 180.500 180.500 178.825 1.675 RESID 70 (E): CA 59.900 59.900 60.241 -0.341 RESID 70 (E): CB 29.200 29.200 29.174 0.026 RESID 70 (E): H 8.590 8.590 7.840 0.750 RESID 71 (E): N 122.200 122.200 119.470 2.730 RESID 71 (E): HA 4.070 4.070 4.087 -0.017 RESID 71 (E): C 179.600 179.600 178.394 1.206 RESID 71 (E): CA 59.400 59.400 59.568 -0.168 RESID 71 (E): CB 29.400 29.400 28.959 0.441 RESID 71 (E): H 8.300 8.300 7.649 0.651 RESID 72 (A): N 122.800 122.800 121.730 1.070 RESID 72 (A): HA 3.890 3.890 4.040 -0.150 RESID 72 (A): C 178.500 178.500 179.655 -1.155 RESID 72 (A): CA 55.700 55.700 55.261 0.439 RESID 72 (A): CB 17.200 17.200 17.712 -0.512 RESID 72 (A): H 8.330 8.330 7.600 0.730 RESID 73 (N): N 115.700 115.700 117.420 -1.720 RESID 73 (N): HA 4.450 4.450 4.300 0.150 RESID 73 (N): C 177.600 177.600 177.753 -0.153 RESID 73 (N): CA 56.300 56.300 56.695 -0.395 RESID 73 (N): CB 38.900 38.900 38.405 0.495 RESID 73 (N): H 8.460 8.460 8.739 -0.279 RESID 74 (G): N 105.500 105.500 108.347 -2.847 RESID 74 (G): C 177.100 177.100 176.421 0.679 RESID 74 (G): CA 47.000 47.000 46.866 0.134 RESID 74 (G): H 8.070 8.070 8.589 -0.519 RESID 75 (E): N 123.500 123.500 122.741 0.759 RESID 75 (E): HA 4.110 4.110 3.842 0.268 RESID 75 (E): C 178.500 178.500 179.254 -0.754 RESID 75 (E): CA 58.700 58.700 59.298 -0.598 RESID 75 (E): CB 29.900 29.900 29.681 0.219 RESID 75 (E): H 8.110 8.110 8.328 -0.218 RESID 76 (I): N 120.300 120.300 119.334 0.966 RESID 76 (I): HA 3.820 3.820 3.840 -0.020 RESID 76 (I): C 178.300 178.300 178.288 0.012 RESID 76 (I): CA 65.500 65.500 65.333 0.167 RESID 76 (I): CB 37.900 37.900 38.041 -0.141 RESID 76 (I): H 8.330 8.330 8.775 -0.445 RESID 77 (E): N 119.400 119.400 120.148 -0.748 RESID 77 (E): HA 3.920 3.920 3.999 -0.079 RESID 77 (E): C 180.200 180.200 178.522 1.678 RESID 77 (E): CA 59.700 59.700 59.380 0.320 RESID 77 (E): CB 29.300 29.300 29.609 -0.309 RESID 77 (E): H 7.860 7.860 8.076 -0.216 RESID 78 (K): N 121.600 121.600 118.416 3.184 RESID 78 (K): HA 3.900 3.900 4.044 -0.144 RESID 78 (K): C 179.200 179.200 178.331 0.869 RESID 78 (K): CA 59.900 59.900 58.618 1.282 RESID 78 (K): CB 32.300 32.300 32.107 0.193 RESID 78 (K): H 7.760 7.760 8.340 -0.580 RESID 79 (F): N 115.900 115.900 116.538 -0.638 RESID 79 (F): HA 4.680 4.680 4.563 0.117 RESID 79 (F): C 174.100 174.100 176.519 -2.419 RESID 79 (F): CA 58.200 58.200 57.752 0.448 RESID 79 (F): CB 36.900 36.900 39.713 -2.813 RESID 79 (F): H 8.170 8.170 7.580 0.590 RESID 80 (S): N 113.300 113.300 115.129 -1.829 RESID 80 (S): HA 4.500 4.500 4.193 0.307 RESID 80 (S): C 173.700 173.700 174.628 -0.928 RESID 80 (S): CA 60.500 60.500 60.594 -0.094 RESID 80 (S): CB 63.400 63.400 63.521 -0.121 RESID 80 (S): H 7.700 7.700 7.374 0.326 RESID 81 (N): N 119.500 119.500 121.259 -1.759 RESID 81 (N): HA 4.970 4.970 4.685 0.285 RESID 81 (N): CA 52.100 52.100 53.377 -1.277 RESID 81 (N): CB 40.300 40.300 38.873 1.427 RESID 81 (N): H 7.290 7.290 7.812 -0.522 RESID 82 (R): N 127.400 127.400 126.881 0.519 RESID 82 (R): HA 3.590 3.590 3.021 0.569 RESID 82 (R): C 177.700 177.700 176.693 1.007 RESID 82 (R): CA 59.800 59.800 59.136 0.664 RESID 82 (R): CB 30.100 30.100 28.812 1.288 RESID 82 (R): H 9.050 9.050 8.572 0.478 RESID 83 (S): N 114.600 114.600 113.908 0.692 RESID 83 (S): HA 3.930 3.930 4.242 -0.312 RESID 83 (S): C 177.100 177.100 176.106 0.994 RESID 83 (S): CA 62.200 62.200 61.497 0.703 RESID 83 (S): CB 62.000 62.000 62.580 -0.579 RESID 83 (S): H 8.390 8.390 8.367 0.023 RESID 84 (N): N 119.700 119.700 120.198 -0.498 RESID 84 (N): HA 4.600 4.600 4.693 -0.093 RESID 84 (N): C 179.100 179.100 177.660 1.440 RESID 84 (N): CA 55.400 55.400 55.488 -0.088 RESID 84 (N): CB 37.600 37.600 38.684 -1.084 RESID 84 (N): H 7.980 7.980 8.105 -0.125 RESID 85 (I): N 122.100 122.100 122.525 -0.425 RESID 85 (I): HA 3.820 3.820 4.036 -0.216 RESID 85 (I): C 176.900 176.900 177.569 -0.669 RESID 85 (I): CA 64.700 64.700 65.370 -0.670 RESID 85 (I): CB 37.400 37.400 36.874 0.526 RESID 85 (I): H 7.760 7.760 7.895 -0.135 RESID 86 (C): N 119.200 119.200 116.972 2.228 RESID 86 (C): HA 3.940 3.940 3.944 -0.004 RESID 86 (C): C 177.400 177.400 177.706 -0.306 RESID 86 (C): CA 63.800 63.800 63.369 0.431 RESID 86 (C): CB 26.900 26.900 26.144 0.756 RESID 86 (C): H 8.330 8.330 7.946 0.384 RESID 87 (R): N 119.200 119.200 119.458 -0.258 RESID 87 (R): HA 4.020 4.020 4.221 -0.201 RESID 87 (R): C 178.500 178.500 178.865 -0.365 RESID 87 (R): CA 59.500 59.500 59.405 0.095 RESID 87 (R): CB 30.300 30.300 30.337 -0.037 RESID 87 (R): H 7.900 7.900 7.494 0.406 RESID 88 (F): N 120.300 120.300 121.817 -1.517 RESID 88 (F): HA 4.220 4.220 4.412 -0.192 RESID 88 (F): C 177.200 177.200 177.020 0.180 RESID 88 (F): CA 61.500 61.500 60.677 0.823 RESID 88 (F): CB 39.800 39.800 38.995 0.805 RESID 88 (F): H 7.760 7.760 8.540 -0.780 RESID 89 (L): N 117.900 117.900 119.471 -1.571 RESID 89 (L): HA 3.640 3.640 3.069 0.571 RESID 89 (L): C 178.700 178.700 178.279 0.421 RESID 89 (L): CA 57.400 57.400 57.403 -0.003 RESID 89 (L): CB 41.600 41.600 40.835 0.765 RESID 89 (L): H 8.590 8.590 8.418 0.172 RESID 90 (T): N 112.000 112.000 111.618 0.382 RESID 90 (T): HA 3.980 3.980 4.143 -0.163 RESID 90 (T): C 174.900 174.900 176.385 -1.485 RESID 90 (T): CA 65.200 65.200 64.645 0.555 RESID 90 (T): CB 69.300 69.300 69.416 -0.116 RESID 90 (T): H 7.690 7.690 7.478 0.212 RESID 91 (A): N 122.400 122.400 122.826 -0.426 RESID 91 (A): HA 4.270 4.270 4.247 0.023 RESID 91 (A): C 177.500 177.500 177.431 0.069 RESID 91 (A): CA 53.000 53.000 52.642 0.358 RESID 91 (A): CB 20.000 20.000 19.305 0.695 RESID 91 (A): H 7.220 7.220 7.642 -0.422 RESID 92 (S): N 112.900 112.900 112.775 0.125 RESID 92 (S): HA 4.130 4.130 4.190 -0.060 RESID 92 (S): CA 57.600 57.600 58.834 -1.234 RESID 92 (S): CB 64.000 64.000 62.266 1.734 RESID 92 (S): H 7.510 7.510 7.931 -0.421 RESID 93 (Q): N 125.700 125.700 123.517 2.183 RESID 93 (Q): HA 4.200 4.200 4.240 -0.040 RESID 93 (Q): C 176.700 176.700 176.793 -0.093 RESID 93 (Q): CA 57.700 57.700 58.493 -0.793 RESID 93 (Q): CB 29.000 29.000 29.344 -0.344 RESID 93 (Q): H 8.710 8.710 8.496 0.214 RESID 94 (D): N 116.400 116.400 115.275 1.125 RESID 94 (D): HA 4.560 4.560 4.775 -0.215 RESID 94 (D): CA 54.000 54.000 54.143 -0.143 RESID 94 (D): CB 41.700 41.700 41.615 0.085 RESID 94 (D): H 7.800 7.800 8.301 -0.501 RESID 95 (K): N 114.300 114.300 116.419 -2.119 RESID 95 (K): H 8.290 8.290 8.655 -0.365 RESID 96 (I): HA 4.320 4.320 4.451 -0.131 RESID 96 (I): C 177.000 177.000 176.899 0.101 RESID 96 (I): CA 60.800 60.800 59.844 0.956 RESID 96 (I): CB 38.100 38.100 39.556 -1.456 RESID 97 (L): N 131.100 131.100 128.671 2.429 RESID 97 (L): HA 3.120 3.120 3.240 -0.120 RESID 97 (L): C 177.200 177.200 177.251 -0.051 RESID 97 (L): CA 58.000 58.000 58.652 -0.652 RESID 97 (L): CB 42.900 42.900 41.584 1.316 RESID 97 (L): H 8.620 8.620 9.038 -0.418 RESID 98 (F): N 113.600 113.600 110.543 3.057 RESID 98 (F): HA 5.100 5.100 5.139 -0.039 RESID 98 (F): C 175.400 175.400 175.711 -0.311 RESID 98 (F): CA 55.700 55.700 53.980 1.720 RESID 98 (F): CB 37.600 37.600 37.187 0.413 RESID 98 (F): H 8.450 8.450 8.015 0.435 RESID 99 (K): N 119.500 119.500 124.141 -4.641 RESID 99 (K): HA 3.880 3.880 3.677 0.203 RESID 99 (K): C 178.900 178.900 177.999 0.901 RESID 99 (K): CA 61.100 61.100 60.297 0.803 RESID 99 (K): CB 33.500 33.500 32.197 1.303 RESID 99 (K): H 6.790 6.790 7.330 -0.540 RESID 100 (D): N 117.800 117.800 118.483 -0.683 RESID 100 (D): HA 4.610 4.610 4.430 0.180 RESID 100 (D): C 179.000 179.000 178.677 0.323 RESID 100 (D): CA 57.800 57.800 57.054 0.746 RESID 100 (D): CB 40.400 40.400 40.130 0.270 RESID 100 (D): H 8.520 8.520 8.694 -0.174 RESID 101 (V): N 122.600 122.600 118.908 3.692 RESID 101 (V): HA 3.860 3.860 3.807 0.053 RESID 101 (V): C 177.100 177.100 178.088 -0.988 RESID 101 (V): CA 65.700 65.700 66.169 -0.469 RESID 101 (V): CB 32.300 32.300 31.881 0.419 RESID 101 (V): H 8.210 8.210 7.888 0.322 RESID 102 (N): N 121.000 121.000 118.113 2.887 RESID 102 (N): HA 4.560 4.560 4.810 -0.250 RESID 102 (N): C 178.500 178.500 178.047 0.453 RESID 102 (N): CA 56.200 56.200 56.575 -0.375 RESID 102 (N): CB 37.900 37.900 38.262 -0.362 RESID 102 (N): H 9.060 9.060 8.523 0.537 RESID 103 (R): N 120.700 120.700 119.650 1.050 RESID 103 (R): HA 4.160 4.160 4.196 -0.036 RESID 103 (R): C 177.900 177.900 178.120 -0.220 RESID 103 (R): CA 59.100 59.100 59.411 -0.311 RESID 103 (R): CB 29.900 29.900 30.630 -0.730 RESID 103 (R): H 7.640 7.640 8.197 -0.557 RESID 104 (K): N 119.700 119.700 120.913 -1.213 RESID 104 (K): HA 4.190 4.190 4.276 -0.086 RESID 104 (K): C 179.300 179.300 178.878 0.422 RESID 104 (K): CA 60.100 60.100 59.282 0.818 RESID 104 (K): CB 32.500 32.500 32.843 -0.343 RESID 104 (K): H 7.960 7.960 8.238 -0.278 RESID 105 (L): N 118.200 118.200 121.295 -3.095 RESID 105 (L): HA 4.040 4.040 4.236 -0.196 RESID 105 (L): C 178.400 178.400 178.723 -0.323 RESID 105 (L): CA 58.500 58.500 58.249 0.251 RESID 105 (L): CB 42.500 42.500 42.141 0.359 RESID 105 (L): H 8.990 8.990 9.190 -0.200 RESID 106 (S): N 111.700 111.700 114.440 -2.740 RESID 106 (S): HA 3.870 3.870 4.394 -0.524 RESID 106 (S): C 177.500 177.500 176.877 0.623 RESID 106 (S): CA 61.400 61.400 62.172 -0.772 RESID 106 (S): CB 62.600 62.600 62.459 0.141 RESID 106 (S): H 7.980 7.980 7.900 0.080 RESID 107 (D): N 122.000 122.000 121.520 0.480 RESID 107 (D): HA 4.440 4.440 4.388 0.052 RESID 107 (D): C 179.700 179.700 178.817 0.883 RESID 107 (D): CA 57.900 57.900 57.314 0.586 RESID 107 (D): CB 40.600 40.600 40.695 -0.095 RESID 107 (D): H 8.500 8.500 7.704 0.796 RESID 108 (V): N 119.200 119.200 118.629 0.571 RESID 108 (V): HA 4.010 4.010 3.827 0.183 RESID 108 (V): C 178.400 178.400 177.468 0.932 RESID 108 (V): CA 65.600 65.600 66.484 -0.884 RESID 108 (V): CB 31.500 31.500 31.332 0.168 RESID 108 (V): H 8.830 8.830 7.541 1.289 RESID 109 (W): N 121.900 121.900 121.952 -0.052 RESID 109 (W): HA 4.270 4.270 3.940 0.330 RESID 109 (W): C 178.000 178.000 178.093 -0.093 RESID 109 (W): CA 60.100 60.100 59.842 0.258 RESID 109 (W): CB 29.700 29.700 29.577 0.123 RESID 109 (W): H 8.710 8.710 7.811 0.899 RESID 110 (K): N 119.500 119.500 117.967 1.533 RESID 110 (K): HA 3.630 3.630 3.686 -0.056 RESID 110 (K): C 178.000 178.000 178.862 -0.862 RESID 110 (K): CA 60.500 60.500 60.112 0.388 RESID 110 (K): CB 32.200 32.200 32.055 0.145 RESID 110 (K): H 8.010 8.010 7.903 0.107 RESID 111 (E): N 116.700 116.700 118.966 -2.266 RESID 111 (E): HA 4.010 4.010 4.140 -0.130 RESID 111 (E): C 178.400 178.400 178.861 -0.461 RESID 111 (E): CA 58.800 58.800 58.244 0.556 RESID 111 (E): CB 30.400 30.400 30.077 0.323 RESID 111 (E): H 7.000 7.000 7.536 -0.536 RESID 112 (L): N 119.000 119.000 122.002 -3.002 RESID 112 (L): HA 3.740 3.740 4.172 -0.432 RESID 112 (L): C 177.600 177.600 177.883 -0.283 RESID 112 (L): CA 57.800 57.800 57.264 0.535 RESID 112 (L): CB 42.200 42.200 42.065 0.135 RESID 112 (L): H 8.380 8.380 8.382 -0.002 RESID 113 (S): N 113.100 113.100 114.357 -1.257 RESID 113 (S): HA 3.190 3.190 3.555 -0.365 RESID 113 (S): C 176.300 176.300 176.029 0.271 RESID 113 (S): CA 61.600 61.600 61.356 0.243 RESID 113 (S): CB 61.800 61.800 61.861 -0.061 RESID 113 (S): H 8.490 8.490 8.027 0.463 RESID 114 (L): N 121.500 121.500 120.912 0.588 RESID 114 (L): HA 4.020 4.020 4.206 -0.186 RESID 114 (L): C 179.100 179.100 177.541 1.559 RESID 114 (L): CA 58.000 58.000 57.647 0.353 RESID 114 (L): CB 41.800 41.800 40.663 1.137 RESID 114 (L): H 6.810 6.810 7.234 -0.424 RESID 115 (L): N 118.200 118.200 118.322 -0.122 RESID 115 (L): HA 4.060 4.060 4.022 0.038 RESID 115 (L): C 179.600 179.600 179.279 0.321 RESID 115 (L): CA 57.700 57.700 56.925 0.775 RESID 115 (L): CB 43.100 43.100 42.020 1.080 RESID 115 (L): H 7.270 7.270 7.112 0.158 RESID 116 (L): N 118.700 118.700 120.310 -1.610 RESID 116 (L): HA 3.850 3.850 3.832 0.018 RESID 116 (L): C 179.300 179.300 179.192 0.108 RESID 116 (L): CA 57.600 57.600 58.328 -0.728 RESID 116 (L): CB 41.400 41.400 41.680 -0.280 RESID 116 (L): H 8.440 8.440 8.516 -0.076 RESID 117 (Q): N 119.500 119.500 116.693 2.807 RESID 117 (Q): HA 4.340 4.340 4.314 0.026 RESID 117 (Q): C 178.200 178.200 178.398 -0.198 RESID 117 (Q): CA 58.800 58.800 58.733 0.067 RESID 117 (Q): CB 28.800 28.800 28.552 0.248 RESID 117 (Q): H 8.030 8.030 8.493 -0.463 RESID 118 (V): N 117.600 117.600 119.244 -1.644 RESID 118 (V): HA 3.840 3.840 3.806 0.034 RESID 118 (V): C 177.900 177.900 178.269 -0.369 RESID 118 (V): CA 65.400 65.400 65.593 -0.193 RESID 118 (V): CB 32.900 32.900 31.661 1.239 RESID 118 (V): H 8.110 8.110 7.682 0.428 RESID 119 (E): N 116.900 116.900 118.837 -1.937 RESID 119 (E): HA 4.310 4.310 4.116 0.194 RESID 119 (E): C 177.700 177.700 179.535 -1.835 RESID 119 (E): CA 58.400 58.400 59.267 -0.867 RESID 119 (E): CB 30.700 30.700 29.234 1.466 RESID 119 (E): H 8.620 8.620 8.609 0.011 RESID 120 (Q): N 113.300 113.300 116.721 -3.421 RESID 120 (Q): HA 4.450 4.450 4.473 -0.023 RESID 120 (Q): C 174.700 174.700 176.168 -1.468 RESID 120 (Q): CA 54.500 54.500 56.647 -2.147 RESID 120 (Q): CB 28.600 28.600 30.230 -1.630 RESID 120 (Q): H 7.350 7.350 8.188 -0.838 RESID 121 (R): N 114.800 114.800 113.021 1.779 RESID 121 (R): HA 4.120 4.120 4.144 -0.024 RESID 121 (R): C 175.600 175.600 175.138 0.462 RESID 121 (R): CA 56.600 56.600 56.740 -0.140 RESID 121 (R): CB 27.700 27.700 27.353 0.347 RESID 121 (R): H 7.410 7.410 7.969 -0.559 RESID 122 (M): N 120.300 120.300 117.878 2.422 RESID 122 (M): HA 4.600 4.600 4.845 -0.245 RESID 122 (M): CA 53.700 53.700 54.182 -0.482 RESID 122 (M): CB 34.700 34.700 32.701 1.999 RESID 122 (M): H 7.760 7.760 7.329 0.431 RESID 123 (P): HA 4.480 4.480 4.625 -0.145 RESID 123 (P): C 176.300 176.300 175.594 0.706 RESID 123 (P): CA 62.800 62.800 63.233 -0.433 RESID 123 (P): CB 31.300 31.300 31.670 -0.370 RESID 124 (V): N 120.000 120.000 123.658 -3.658 RESID 124 (V): HA 4.080 4.080 4.367 -0.287 RESID 124 (V): C 175.800 175.800 174.969 0.831 RESID 124 (V): CA 61.700 61.700 60.416 1.284 RESID 124 (V): CB 33.100 33.100 34.905 -1.805 RESID 124 (V): H 8.080 8.080 8.343 -0.263 RESID 125 (S): N 121.200 121.200 118.199 3.001 RESID 125 (S): HA 4.800 4.800 4.849 -0.049 RESID 125 (S): CA 56.200 56.200 55.839 0.361 RESID 125 (S): CB 63.700 63.700 64.528 -0.828 RESID 125 (S): H 8.380 8.380 8.156 0.224 RESID 126 (P): HA 4.480 4.480 4.205 0.275 RESID 126 (P): C 177.100 177.100 176.194 0.906 RESID 126 (P): CA 63.400 63.400 63.428 -0.028 RESID 126 (P): CB 31.900 31.900 30.609 1.291 RESID 127 (I): N 119.900 119.900 121.892 -1.992 RESID 127 (I): HA 4.140 4.140 4.057 0.083 RESID 127 (I): C 176.300 176.300 176.423 -0.123 RESID 127 (I): CA 61.300 61.300 62.058 -0.758 RESID 127 (I): CB 38.800 38.800 36.009 2.791 RESID 127 (I): H 8.050 8.050 8.438 -0.388 RESID 128 (S): N 119.000 119.000 118.741 0.259 RESID 128 (S): HA 4.400 4.400 4.253 0.147 RESID 128 (S): C 174.600 174.600 175.153 -0.553 RESID 128 (S): CA 58.300 58.300 60.839 -2.539 RESID 128 (S): CB 63.600 63.600 63.517 0.083 RESID 128 (S): H 8.230 8.230 8.783 -0.553 RESID 129 (Q): N 122.600 122.600 118.500 4.100 RESID 129 (Q): HA 4.230 4.230 4.546 -0.316 RESID 129 (Q): C 176.200 176.200 176.090 0.110 RESID 129 (Q): CA 56.300 56.300 54.148 2.152 RESID 129 (Q): CB 29.100 29.100 27.833 1.267 RESID 129 (Q): H 8.340 8.340 7.952 0.388 RESID 130 (G): N 109.200 109.200 108.250 0.950 RESID 130 (G): C 175.100 175.100 173.701 1.399 RESID 130 (G): CA 45.200 45.200 45.532 -0.333 RESID 130 (G): H 8.150 8.150 7.876 0.274 RESID 131 (A): N 124.700 124.700 125.331 -0.631 RESID 131 (A): HA 4.230 4.230 3.171 1.059 RESID 131 (A): C 178.700 178.700 177.290 1.410 RESID 131 (A): CA 53.800 53.800 51.438 2.362 RESID 131 (A): CB 18.900 18.900 18.416 0.484 RESID 131 (A): H 8.070 8.070 8.329 -0.259 RESID 132 (S): N 113.200 113.200 114.602 -1.402 RESID 132 (S): HA 4.580 4.580 4.371 0.209 RESID 132 (S): C 175.700 175.700 175.873 -0.173 RESID 132 (S): CA 58.500 58.500 57.872 0.628 RESID 132 (S): CB 63.800 63.800 62.556 1.244 RESID 132 (S): H 8.340 8.340 7.973 0.367 RESID 133 (W): N 122.800 122.800 122.301 0.499 RESID 133 (W): HA 4.530 4.530 4.346 0.184 RESID 133 (W): C 178.200 178.200 177.880 0.320 RESID 133 (W): CA 58.900 58.900 59.584 -0.684 RESID 133 (W): CB 29.200 29.200 27.291 1.909 RESID 133 (W): H 8.380 8.380 7.477 0.903 RESID 134 (A): N 120.600 120.600 121.486 -0.886 RESID 134 (A): HA 4.250 4.250 3.892 0.358 RESID 134 (A): C 180.700 180.700 180.123 0.577 RESID 134 (A): CA 55.700 55.700 55.162 0.538 RESID 134 (A): CB 18.000 18.000 17.666 0.334 RESID 134 (A): H 8.420 8.420 8.313 0.107 RESID 135 (Q): N 118.900 118.900 117.904 0.996 RESID 135 (Q): HA 4.100 4.100 4.019 0.081 RESID 135 (Q): C 179.200 179.200 179.030 0.170 RESID 135 (Q): CA 59.000 59.000 58.866 0.134 RESID 135 (Q): CB 28.500 28.500 28.454 0.046 RESID 135 (Q): H 7.860 7.860 7.952 -0.092 RESID 136 (E): N 120.900 120.900 119.275 1.625 RESID 136 (E): HA 3.820 3.820 4.128 -0.308 RESID 136 (E): C 177.800 177.800 179.010 -1.210 RESID 136 (E): CA 59.000 59.000 59.324 -0.324 RESID 136 (E): CB 30.000 30.000 29.446 0.554 RESID 136 (E): H 7.720 7.720 7.710 0.010 RESID 137 (D): N 118.200 118.200 120.558 -2.358 RESID 137 (D): HA 4.460 4.460 4.420 0.040 RESID 137 (D): C 178.100 178.100 178.548 -0.448 RESID 137 (D): CA 57.200 57.200 57.886 -0.686 RESID 137 (D): CB 40.100 40.100 40.612 -0.512 RESID 137 (D): H 8.800 8.800 8.622 0.178 RESID 138 (Q): N 116.900 116.900 118.567 -1.667 RESID 138 (Q): HA 3.880 3.880 4.134 -0.254 RESID 138 (Q): C 178.400 178.400 178.180 0.220 RESID 138 (Q): CA 58.900 58.900 58.446 0.454 RESID 138 (Q): CB 28.700 28.700 28.300 0.400 RESID 138 (Q): H 7.510 7.510 7.699 -0.189 RESID 139 (Q): N 119.500 119.500 119.534 -0.034 RESID 139 (Q): HA 4.110 4.110 4.043 0.067 RESID 139 (Q): C 178.900 178.900 178.771 0.129 RESID 139 (Q): CA 58.900 58.900 59.134 -0.234 RESID 139 (Q): CB 28.600 28.600 28.489 0.111 RESID 139 (Q): H 7.520 7.520 7.628 -0.108 RESID 140 (D): N 121.700 121.700 118.586 3.114 RESID 140 (D): HA 4.020 4.020 4.602 -0.582 RESID 140 (D): C 177.700 177.700 177.750 -0.050 RESID 140 (D): CA 57.300 57.300 56.383 0.916 RESID 140 (D): CB 40.700 40.700 40.883 -0.183 RESID 140 (D): H 9.130 9.130 8.442 0.688 RESID 141 (A): N 121.000 121.000 124.157 -3.157 RESID 141 (A): HA 4.250 4.250 4.150 0.100 RESID 141 (A): C 180.800 180.800 179.126 1.674 RESID 141 (A): CA 55.400 55.400 55.350 0.050 RESID 141 (A): CB 19.500 19.500 18.622 0.878 RESID 141 (A): H 8.720 8.720 7.824 0.896 RESID 142 (D): N 119.100 119.100 117.890 1.210 RESID 142 (D): HA 4.430 4.430 4.369 0.061 RESID 142 (D): C 178.600 178.600 179.016 -0.416 RESID 142 (D): CA 57.600 57.600 57.648 -0.048 RESID 142 (D): CB 41.300 41.300 40.477 0.823 RESID 142 (D): H 7.850 7.850 8.663 -0.813 RESID 143 (E): N 119.500 119.500 117.965 1.535 RESID 143 (E): HA 4.030 4.030 4.129 -0.099 RESID 143 (E): C 180.100 180.100 178.309 1.791 RESID 143 (E): CA 59.700 59.700 58.887 0.813 RESID 143 (E): CB 29.600 29.600 29.607 -0.007 RESID 143 (E): H 7.860 7.860 7.659 0.201 RESID 144 (D): N 121.000 121.000 121.450 -0.450 RESID 144 (D): HA 4.650 4.650 4.377 0.273 RESID 144 (D): C 179.500 179.500 178.361 1.139 RESID 144 (D): CA 57.500 57.500 57.696 -0.196 RESID 144 (D): CB 41.100 41.100 40.567 0.533 RESID 144 (D): H 8.840 8.840 8.308 0.532 RESID 145 (R): N 121.400 121.400 118.339 3.061 RESID 145 (R): HA 4.130 4.130 4.117 0.013 RESID 145 (R): C 178.700 178.700 179.218 -0.518 RESID 145 (R): CA 59.500 59.500 59.314 0.186 RESID 145 (R): CB 29.600 29.600 29.565 0.035 RESID 145 (R): H 8.510 8.510 8.065 0.445 RESID 146 (R): N 119.400 119.400 118.882 0.518 RESID 146 (R): HA 4.110 4.110 4.222 -0.112 RESID 146 (R): C 178.400 178.400 178.330 0.070 RESID 146 (R): CA 59.400 59.400 58.578 0.822 RESID 146 (R): CB 30.200 30.200 29.961 0.239 RESID 146 (R): H 7.680 7.680 7.821 -0.141 RESID 147 (A): N 120.300 120.300 124.224 -3.924 RESID 147 (A): HA 4.310 4.310 4.203 0.107 RESID 147 (A): C 179.500 179.500 179.218 0.282 RESID 147 (A): CA 54.100 54.100 55.055 -0.955 RESID 147 (A): CB 19.100 19.100 18.768 0.332 RESID 147 (A): H 7.840 7.840 8.141 -0.301 RESID 148 (F): N 119.900 119.900 117.940 1.960 RESID 148 (F): HA 4.390 4.390 4.538 -0.148 RESID 148 (F): C 176.900 176.900 176.662 0.238 RESID 148 (F): CA 60.500 60.500 59.159 1.341 RESID 148 (F): CB 39.700 39.700 38.331 1.369 RESID 148 (F): H 8.210 8.210 8.506 -0.296 RESID 149 (Q): N 118.500 118.500 118.022 0.478 RESID 149 (Q): HA 4.130 4.130 3.673 0.457 RESID 149 (Q): C 176.400 176.400 177.037 -0.637 RESID 149 (Q): CA 56.900 56.900 57.304 -0.404 RESID 149 (Q): CB 28.900 28.900 28.424 0.476 RESID 149 (Q): H 7.960 7.960 7.606 0.354 RESID 150 (M): N 118.000 118.000 117.673 0.327 RESID 150 (M): HA 4.360 4.360 4.362 -0.002 RESID 150 (M): C 176.300 176.300 176.360 -0.060 RESID 150 (M): CA 56.000 56.000 57.437 -1.437 RESID 150 (M): CB 32.800 32.800 34.223 -1.423 RESID 150 (M): H 7.760 7.760 7.502 0.258 RESID 151 (L): N 121.200 121.200 120.114 1.086 RESID 151 (L): HA 4.270 4.270 4.414 -0.144 RESID 151 (L): C 177.100 177.100 176.473 0.627 RESID 151 (L): CA 55.400 55.400 54.215 1.185 RESID 151 (L): CB 42.300 42.300 41.907 0.393 RESID 151 (L): H 7.690 7.690 8.103 -0.413 RESID 152 (R): N 121.800 121.800 124.669 -2.869 RESID 152 (R): HA 4.240 4.240 4.438 -0.198 RESID 152 (R): C 176.000 176.000 175.921 0.079 RESID 152 (R): CA 56.200 56.200 55.996 0.204 RESID 152 (R): CB 30.900 30.900 28.973 1.927 RESID 152 (R): H 8.120 8.120 8.835 -0.715 RESID 153 (R): N 123.100 123.100 121.646 1.454 RESID 153 (R): HA 4.360 4.360 4.496 -0.136 RESID 153 (R): C 174.900 174.900 174.306 0.594 RESID 153 (R): CA 56.000 56.000 56.212 -0.212 RESID 153 (R): CB 31.000 31.000 31.541 -0.541 RESID 153 (R): H 8.380 8.380 7.918 0.462 N HA C CA CB H RESID 3 (N): 2.338 -0.095 1.377 1.187 0.768 -0.646 RESID 4 (L): -2.821 0.058 -0.516 -0.343 0.112 0.372 RESID 5 (K): 0.993 -0.063 -0.090 0.593 -0.124 0.030 RESID 6 (H): -1.109 -0.056 0.837 -0.290 0.622 -0.118 RESID 7 (I): -0.997 -0.081 -0.919 0.393 0.705 -0.496 RESID 8 (I): 0.723 0.147 0.216 -0.208 1.089 -0.503 RESID 9 (T): 0.828 -0.090 0.193 0.783 -0.012 0.584 RESID 10 (L): 0.312 -0.070 0.458 1.102 1.089 0.366 RESID 11 (G): -0.427 ----- -1.677 0.413 ----- 0.048 RESID 12 (Q): -0.191 -0.429 0.849 1.977 -0.537 0.402 RESID 13 (V): 0.142 0.076 0.641 -0.153 0.387 0.366 RESID 14 (I): 2.047 -0.037 0.060 0.393 0.684 -0.090 RESID 15 (H): 0.586 -0.441 -0.804 2.297 -0.162 0.693 RESID 16 (K): -1.582 -0.037 0.337 0.722 0.342 -0.340 RESID 17 (R): -1.791 -0.266 2.062 0.011 0.218 -0.485 RESID 18 (C): 3.930 -0.281 1.164 5.164 -0.491 1.028 RESID 19 (E): -0.715 -0.158 -0.568 -0.076 0.396 -0.094 RESID 20 (E): 0.519 -0.083 0.190 -0.299 0.599 -0.350 RESID 21 (M): -1.169 -0.027 0.524 -0.043 0.442 -0.201 RESID 22 (K): 0.363 -0.474 -0.115 0.935 0.556 -0.048 RESID 23 (Y): -3.316 0.239 -0.910 -3.434 0.009 -0.227 RESID 24 (C): -3.368 -0.451 -0.969 1.385 0.361 -0.292 RESID 25 (K): -3.157 -0.254 1.330 0.993 1.061 -0.423 RESID 26 (K): 2.017 0.048 1.987 -0.951 -1.278 2.216 RESID 27 (Q): 2.181 -0.327 1.559 0.094 3.119 1.893 RESID 28 (C): -0.302 0.427 -0.194 -0.064 -0.611 -0.074 RESID 29 (R): 0.180 0.083 -0.078 0.065 -0.519 0.354 RESID 30 (R): 1.086 -0.287 -0.342 -0.868 -1.189 0.341 RESID 31 (L): -0.999 0.482 0.435 0.722 0.105 -0.381 RESID 32 (G): 0.269 ----- -0.077 1.347 ----- 0.240 RESID 33 (H): -1.775 0.100 1.377 0.700 0.525 0.595 RESID 34 (R): 2.741 -0.097 1.180 0.016 0.429 0.087 RESID 35 (V): -2.036 -0.105 -0.158 1.308 -0.109 0.901 RESID 36 (L): -1.119 0.128 0.451 0.158 0.295 -0.879 RESID 37 (G): -0.451 ----- 0.454 -0.152 ----- 0.034 RESID 38 (L): 0.227 -0.103 -1.185 0.211 -0.589 0.338 RESID 39 (I): -7.611 0.262 1.449 -0.407 0.363 -0.045 RESID 40 (K): 0.601 0.280 ----- 0.477 -0.115 -0.921 RESID 41 (P): ----- 0.150 -0.635 -0.151 0.252 ----- RESID 42 (L): -4.288 0.045 -0.553 -0.567 -0.978 -0.535 RESID 43 (E): 1.845 -0.064 1.018 0.457 0.806 0.148 RESID 44 (M): 1.106 -0.106 -0.542 0.455 -0.563 -0.275 RESID 45 (L): 2.802 -0.348 -1.013 -0.939 1.874 -0.009 RESID 46 (Q): -1.924 -0.156 -1.609 -0.799 1.585 -0.775 RESID 47 (D): 0.669 0.010 -1.546 -0.578 0.271 0.115 RESID 48 (Q): 1.766 0.151 -0.437 -0.704 0.067 0.481 RESID 49 (G): 1.499 ----- -0.757 0.022 ----- 0.307 RESID 50 (K): 1.947 0.266 -0.336 -1.288 -0.027 0.016 RESID 51 (R): 2.932 -0.018 2.140 -0.843 -1.648 0.282 RESID 52 (S): -0.537 -0.059 0.609 -0.331 0.176 -0.322 RESID 53 (V): -1.515 0.045 ----- 0.887 -0.044 0.383 RESID 54 (P): ----- -0.022 0.223 -0.183 2.266 ----- RESID 55 (S): 0.221 -0.100 0.048 0.698 -0.427 0.662 RESID 56 (E): 2.381 -0.098 0.918 0.915 -0.351 -0.022 RESID 57 (K): 0.058 -0.141 1.081 0.855 0.631 -0.104 RESID 58 (L): 2.294 0.018 -0.064 0.034 -0.900 0.750 RESID 59 (T): 4.442 -0.311 0.127 0.649 0.289 0.980 RESID 60 (T): 0.833 -0.063 0.378 0.334 -0.139 0.842 RESID 61 (A): 0.442 -0.034 0.329 0.405 0.572 0.258 RESID 62 (M): 0.718 -0.138 -0.412 -0.153 0.237 0.187 RESID 63 (N): 0.919 0.063 1.139 -0.346 -0.551 -0.493 RESID 64 (R): 2.026 0.020 0.241 0.366 0.647 0.527 RESID 65 (F): 0.688 0.166 -0.607 1.070 0.451 -0.223 RESID 66 (K): 0.212 -0.183 -1.261 1.004 0.180 -0.274 RESID 67 (A): -2.812 0.171 1.326 0.265 -0.649 -0.239 RESID 68 (A): 0.374 0.090 -0.009 0.353 -0.511 -0.477 RESID 69 (L): -0.375 -0.005 0.228 -0.696 -0.177 -0.347 RESID 70 (E): 2.738 0.163 1.675 -0.341 0.026 0.750 RESID 71 (E): 2.730 -0.017 1.206 -0.168 0.441 0.651 RESID 72 (A): 1.070 -0.150 -1.155 0.439 -0.512 0.730 RESID 73 (N): -1.720 0.150 -0.153 -0.395 0.495 -0.279 RESID 74 (G): -2.847 ----- 0.679 0.134 ----- -0.519 RESID 75 (E): 0.759 0.268 -0.754 -0.598 0.219 -0.218 RESID 76 (I): 0.966 -0.020 0.012 0.167 -0.141 -0.445 RESID 77 (E): -0.748 -0.079 1.678 0.320 -0.309 -0.216 RESID 78 (K): 3.184 -0.144 0.869 1.282 0.193 -0.580 RESID 79 (F): -0.638 0.117 -2.419 0.448 -2.813 0.590 RESID 80 (S): -1.829 0.307 -0.928 -0.094 -0.121 0.326 RESID 81 (N): -1.759 0.285 ----- -1.277 1.427 -0.522 RESID 82 (R): 0.519 0.569 1.007 0.664 1.288 0.478 RESID 83 (S): 0.692 -0.312 0.994 0.703 -0.579 0.023 RESID 84 (N): -0.498 -0.093 1.440 -0.088 -1.084 -0.125 RESID 85 (I): -0.425 -0.216 -0.669 -0.670 0.526 -0.135 RESID 86 (C): 2.228 -0.004 -0.306 0.431 0.756 0.384 RESID 87 (R): -0.258 -0.201 -0.365 0.095 -0.037 0.406 RESID 88 (F): -1.517 -0.192 0.180 0.823 0.805 -0.780 RESID 89 (L): -1.571 0.571 0.421 -0.003 0.765 0.172 RESID 90 (T): 0.382 -0.163 -1.485 0.555 -0.116 0.212 RESID 91 (A): -0.426 0.023 0.069 0.358 0.695 -0.422 RESID 92 (S): 0.125 -0.060 ----- -1.234 1.734 -0.421 RESID 93 (Q): 2.183 -0.040 -0.093 -0.793 -0.344 0.214 RESID 94 (D): 1.125 -0.215 ----- -0.143 0.085 -0.501 RESID 95 (K): -2.119 ----- ----- ----- ----- -0.365 RESID 96 (I): ----- -0.131 0.101 0.956 -1.456 ----- RESID 97 (L): 2.429 -0.120 -0.051 -0.652 1.316 -0.418 RESID 98 (F): 3.057 -0.039 -0.311 1.720 0.413 0.435 RESID 99 (K): -4.641 0.203 0.901 0.803 1.303 -0.540 RESID 100 (D): -0.683 0.180 0.323 0.746 0.270 -0.174 RESID 101 (V): 3.692 0.053 -0.988 -0.469 0.419 0.322 RESID 102 (N): 2.887 -0.250 0.453 -0.375 -0.362 0.537 RESID 103 (R): 1.050 -0.036 -0.220 -0.311 -0.730 -0.557 RESID 104 (K): -1.213 -0.086 0.422 0.818 -0.343 -0.278 RESID 105 (L): -3.095 -0.196 -0.323 0.251 0.359 -0.200 RESID 106 (S): -2.740 -0.524 0.623 -0.772 0.141 0.080 RESID 107 (D): 0.480 0.052 0.883 0.586 -0.095 0.796 RESID 108 (V): 0.571 0.183 0.932 -0.884 0.168 1.289 RESID 109 (W): -0.052 0.330 -0.093 0.258 0.123 0.899 RESID 110 (K): 1.533 -0.056 -0.862 0.388 0.145 0.107 RESID 111 (E): -2.266 -0.130 -0.461 0.556 0.323 -0.536 RESID 112 (L): -3.002 -0.432 -0.283 0.535 0.135 -0.002 RESID 113 (S): -1.257 -0.365 0.271 0.243 -0.061 0.463 RESID 114 (L): 0.588 -0.186 1.559 0.353 1.137 -0.424 RESID 115 (L): -0.122 0.038 0.321 0.775 1.080 0.158 RESID 116 (L): -1.610 0.018 0.108 -0.728 -0.280 -0.076 RESID 117 (Q): 2.807 0.026 -0.198 0.067 0.248 -0.463 RESID 118 (V): -1.644 0.034 -0.369 -0.193 1.239 0.428 RESID 119 (E): -1.937 0.194 -1.835 -0.867 1.466 0.011 RESID 120 (Q): -3.421 -0.023 -1.468 -2.147 -1.630 -0.838 RESID 121 (R): 1.779 -0.024 0.462 -0.140 0.347 -0.559 RESID 122 (M): 2.422 -0.245 ----- -0.482 1.999 0.431 RESID 123 (P): ----- -0.145 0.706 -0.433 -0.370 ----- RESID 124 (V): -3.658 -0.287 0.831 1.284 -1.805 -0.263 RESID 125 (S): 3.001 -0.049 ----- 0.361 -0.828 0.224 RESID 126 (P): ----- 0.275 0.906 -0.028 1.291 ----- RESID 127 (I): -1.992 0.083 -0.123 -0.758 2.791 -0.388 RESID 128 (S): 0.259 0.147 -0.553 -2.539 0.083 -0.553 RESID 129 (Q): 4.100 -0.316 0.110 2.152 1.267 0.388 RESID 130 (G): 0.950 ----- 1.399 -0.333 ----- 0.274 RESID 131 (A): -0.631 1.059 1.410 2.362 0.484 -0.259 RESID 132 (S): -1.402 0.209 -0.173 0.628 1.244 0.367 RESID 133 (W): 0.499 0.184 0.320 -0.684 1.909 0.903 RESID 134 (A): -0.886 0.358 0.577 0.538 0.334 0.107 RESID 135 (Q): 0.996 0.081 0.170 0.134 0.046 -0.092 RESID 136 (E): 1.625 -0.308 -1.210 -0.324 0.554 0.010 RESID 137 (D): -2.358 0.040 -0.448 -0.686 -0.512 0.178 RESID 138 (Q): -1.667 -0.254 0.220 0.454 0.400 -0.189 RESID 139 (Q): -0.034 0.067 0.129 -0.234 0.111 -0.108 RESID 140 (D): 3.114 -0.582 -0.050 0.916 -0.183 0.688 RESID 141 (A): -3.157 0.100 1.674 0.050 0.878 0.896 RESID 142 (D): 1.210 0.061 -0.416 -0.048 0.823 -0.813 RESID 143 (E): 1.535 -0.099 1.791 0.813 -0.007 0.201 RESID 144 (D): -0.450 0.273 1.139 -0.196 0.533 0.532 RESID 145 (R): 3.061 0.013 -0.518 0.186 0.035 0.445 RESID 146 (R): 0.518 -0.112 0.070 0.822 0.239 -0.141 RESID 147 (A): -3.924 0.107 0.282 -0.955 0.332 -0.301 RESID 148 (F): 1.960 -0.148 0.238 1.341 1.369 -0.296 RESID 149 (Q): 0.478 0.457 -0.637 -0.404 0.476 0.354 RESID 150 (M): 0.327 -0.002 -0.060 -1.437 -1.423 0.258 RESID 151 (L): 1.086 -0.144 0.627 1.185 0.393 -0.413 RESID 152 (R): -2.869 -0.198 0.079 0.204 1.927 -0.715 RESID 153 (R): 1.454 -0.136 0.594 -0.212 -0.541 0.462 DATA CS_STAT_INFO N RMS: 2.008 ppm Count: 147 Average Difference: -0.049 +/- 2.015 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 157 Average Difference: 0.012 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 144 Average Difference: -0.153 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 151 Average Difference: -0.155 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 145 Average Difference: -0.241 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 147 Average Difference: -0.050 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 122.372 -2.372 RESID 2 (E): HA 3.980 3.980 4.192 -0.212 RESID 2 (E): C 178.400 178.400 178.270 0.130 RESID 2 (E): CA 59.400 59.400 58.896 0.504 RESID 2 (E): CB 29.200 29.200 30.017 -0.817 RESID 2 (E): H 8.140 8.140 8.769 -0.629 RESID 3 (N): N 117.300 117.300 117.220 0.080 RESID 3 (N): HA 4.640 4.640 4.539 0.101 RESID 3 (N): C 177.900 177.900 177.182 0.718 RESID 3 (N): CA 55.800 55.800 55.461 0.339 RESID 3 (N): CB 39.000 39.000 37.761 1.239 RESID 3 (N): H 7.960 7.960 8.696 -0.736 RESID 4 (L): N 119.700 119.700 120.982 -1.282 RESID 4 (L): HA 4.030 4.030 4.054 -0.024 RESID 4 (L): C 177.900 177.900 178.144 -0.244 RESID 4 (L): CA 58.400 58.400 58.736 -0.336 RESID 4 (L): CB 42.000 42.000 41.715 0.284 RESID 4 (L): H 8.450 8.450 8.392 0.058 RESID 5 (K): N 118.200 118.200 116.709 1.491 RESID 5 (K): HA 3.940 3.940 4.023 -0.083 RESID 5 (K): C 179.200 179.200 179.448 -0.248 RESID 5 (K): CA 60.000 60.000 58.914 1.085 RESID 5 (K): CB 31.900 31.900 31.347 0.553 RESID 5 (K): H 7.940 7.940 8.214 -0.274 RESID 6 (H): N 118.400 118.400 119.833 -1.433 RESID 6 (H): HA 4.420 4.420 4.521 -0.101 RESID 6 (H): C 178.200 178.200 177.671 0.529 RESID 6 (H): CA 59.100 59.100 58.458 0.642 RESID 6 (H): CB 30.900 30.900 30.234 0.666 RESID 6 (H): H 7.710 7.710 7.714 -0.004 RESID 7 (I): N 120.300 120.300 121.544 -1.244 RESID 7 (I): HA 3.440 3.440 3.443 -0.003 RESID 7 (I): C 176.500 176.500 177.618 -1.118 RESID 7 (I): CA 66.000 66.000 65.846 0.154 RESID 7 (I): CB 38.700 38.700 37.981 0.719 RESID 7 (I): H 7.950 7.950 8.439 -0.489 RESID 8 (I): N 120.200 120.200 119.292 0.908 RESID 8 (I): HA 3.580 3.580 3.487 0.093 RESID 8 (I): C 178.000 178.000 178.022 -0.022 RESID 8 (I): CA 65.800 65.800 65.788 0.012 RESID 8 (I): CB 38.600 38.600 37.578 1.022 RESID 8 (I): H 8.450 8.450 8.904 -0.454 RESID 9 (T): N 115.400 115.400 114.474 0.926 RESID 9 (T): HA 3.880 3.880 3.983 -0.103 RESID 9 (T): C 176.300 176.300 176.427 -0.127 RESID 9 (T): CA 66.900 66.900 66.229 0.671 RESID 9 (T): CB 68.800 68.800 68.879 -0.078 RESID 9 (T): H 8.120 8.120 7.515 0.605 RESID 10 (L): N 122.100 122.100 121.341 0.759 RESID 10 (L): HA 4.050 4.050 4.112 -0.062 RESID 10 (L): C 178.800 178.800 178.299 0.501 RESID 10 (L): CA 57.900 57.900 56.830 1.070 RESID 10 (L): CB 42.300 42.300 41.149 1.151 RESID 10 (L): H 7.950 7.950 7.743 0.207 RESID 11 (G): N 105.800 105.800 105.070 0.730 RESID 11 (G): C 174.700 174.700 176.239 -1.539 RESID 11 (G): CA 47.500 47.500 47.106 0.394 RESID 11 (G): H 8.660 8.660 8.473 0.187 RESID 12 (Q): N 119.600 119.600 119.723 -0.123 RESID 12 (Q): HA 3.990 3.990 4.350 -0.360 RESID 12 (Q): C 179.600 179.600 178.652 0.948 RESID 12 (Q): CA 59.300 59.300 57.571 1.729 RESID 12 (Q): CB 27.900 27.900 28.362 -0.462 RESID 12 (Q): H 8.050 8.050 7.514 0.536 RESID 13 (V): N 122.600 122.600 121.797 0.803 RESID 13 (V): HA 3.670 3.670 3.668 0.002 RESID 13 (V): C 178.500 178.500 177.922 0.578 RESID 13 (V): CA 66.700 66.700 66.397 0.303 RESID 13 (V): CB 31.900 31.900 31.203 0.697 RESID 13 (V): H 8.300 8.300 7.876 0.424 RESID 14 (I): N 121.000 121.000 118.978 2.022 RESID 14 (I): HA 3.470 3.470 3.711 -0.241 RESID 14 (I): C 177.700 177.700 178.303 -0.603 RESID 14 (I): CA 65.800 65.800 65.174 0.626 RESID 14 (I): CB 38.400 38.400 37.684 0.716 RESID 14 (I): H 8.480 8.480 8.566 -0.086 RESID 15 (H): N 118.900 118.900 118.277 0.623 RESID 15 (H): HA 3.900 3.900 4.435 -0.535 RESID 15 (H): C 176.200 176.200 177.069 -0.869 RESID 15 (H): CA 61.300 61.300 59.014 2.286 RESID 15 (H): CB 30.000 30.000 30.223 -0.223 RESID 15 (H): H 8.250 8.250 7.572 0.678 RESID 16 (K): N 118.500 118.500 119.805 -1.305 RESID 16 (K): HA 3.670 3.670 3.708 -0.038 RESID 16 (K): C 179.200 179.200 178.852 0.348 RESID 16 (K): CA 59.500 59.500 59.117 0.383 RESID 16 (K): CB 32.500 32.500 32.156 0.344 RESID 16 (K): H 7.820 7.820 8.167 -0.347 RESID 17 (R): N 117.600 117.600 118.847 -1.247 RESID 17 (R): HA 3.960 3.960 4.067 -0.107 RESID 17 (R): C 180.600 180.600 177.335 3.265 RESID 17 (R): CA 59.200 59.200 58.981 0.219 RESID 17 (R): CB 30.500 30.500 30.495 0.005 RESID 17 (R): H 8.330 8.330 8.869 -0.539 RESID 18 (C): N 118.100 118.100 114.213 3.887 RESID 18 (C): HA 3.890 3.890 4.374 -0.484 RESID 18 (C): C 177.300 177.300 177.316 -0.016 RESID 18 (C): CA 65.900 65.900 59.613 6.287 RESID 18 (C): CB 27.600 27.600 27.601 -0.001 RESID 18 (C): H 8.550 8.550 7.545 1.005 RESID 19 (E): N 117.900 117.900 120.967 -3.067 RESID 19 (E): HA 3.810 3.810 4.092 -0.282 RESID 19 (E): C 177.100 177.100 177.275 -0.175 RESID 19 (E): CA 58.300 58.300 59.135 -0.835 RESID 19 (E): CB 30.000 30.000 29.594 0.406 RESID 19 (E): H 7.540 7.540 7.688 -0.148 RESID 20 (E): N 115.400 115.400 113.606 1.794 RESID 20 (E): HA 4.220 4.220 4.395 -0.175 RESID 20 (E): C 177.100 177.100 176.883 0.217 RESID 20 (E): CA 55.900 55.900 55.629 0.271 RESID 20 (E): CB 30.600 30.600 29.738 0.862 RESID 20 (E): H 7.190 7.190 7.460 -0.270 RESID 21 (M): N 120.500 120.500 120.337 0.163 RESID 21 (M): HA 4.260 4.260 4.377 -0.117 RESID 21 (M): C 177.800 177.800 176.937 0.863 RESID 21 (M): CA 56.400 56.400 55.490 0.909 RESID 21 (M): CB 33.300 33.300 32.574 0.726 RESID 21 (M): H 6.940 6.940 7.318 -0.378 RESID 22 (K): N 120.500 120.500 125.402 -4.902 RESID 22 (K): HA 3.950 3.950 4.235 -0.285 RESID 22 (K): C 175.400 175.400 176.155 -0.755 RESID 22 (K): CA 57.000 57.000 57.363 -0.363 RESID 22 (K): CB 33.600 33.600 33.053 0.547 RESID 22 (K): H 8.760 8.760 8.762 -0.002 RESID 23 (Y): N 115.500 115.500 116.905 -1.405 RESID 23 (Y): HA 4.910 4.910 4.610 0.300 RESID 23 (Y): C 173.700 173.700 174.941 -1.241 RESID 23 (Y): CA 55.000 55.000 56.838 -1.838 RESID 23 (Y): CB 41.900 41.900 41.232 0.668 RESID 23 (Y): H 7.260 7.260 7.701 -0.441 RESID 24 (C): N 113.600 113.600 117.156 -3.556 RESID 24 (C): HA 3.700 3.700 4.140 -0.440 RESID 24 (C): C 174.700 174.700 175.926 -1.226 RESID 24 (C): CA 60.400 60.400 59.501 0.899 RESID 24 (C): CB 26.100 26.100 26.512 -0.412 RESID 24 (C): H 8.720 8.720 8.991 -0.271 RESID 25 (K): N 115.800 115.800 118.802 -3.002 RESID 25 (K): HA 3.580 3.580 3.957 -0.377 RESID 25 (K): C 179.800 179.800 178.012 1.788 RESID 25 (K): CA 60.700 60.700 58.816 1.884 RESID 25 (K): CB 33.300 33.300 32.223 1.077 RESID 25 (K): H 8.050 8.050 8.614 -0.564 RESID 26 (K): N 121.000 121.000 120.441 0.559 RESID 26 (K): HA 3.990 3.990 3.921 0.069 RESID 26 (K): C 181.300 181.300 179.268 2.032 RESID 26 (K): CA 59.000 59.000 59.804 -0.804 RESID 26 (K): CB 30.400 30.400 31.506 -1.106 RESID 26 (K): H 10.600 10.600 8.317 2.283 RESID 27 (Q): N 120.500 120.500 118.654 1.846 RESID 27 (Q): HA 3.970 3.970 4.263 -0.293 RESID 27 (Q): C 180.200 180.200 178.514 1.686 RESID 27 (Q): CA 59.300 59.300 59.377 -0.077 RESID 27 (Q): CB 32.100 32.100 28.778 3.322 RESID 27 (Q): H 9.890 9.890 8.051 1.839 RESID 28 (C): N 118.800 118.800 118.775 0.025 RESID 28 (C): HA 4.210 4.210 3.791 0.419 RESID 28 (C): C 176.200 176.200 176.125 0.075 RESID 28 (C): CA 64.300 64.300 64.912 -0.612 RESID 28 (C): CB 26.800 26.800 27.750 -0.950 RESID 28 (C): H 8.550 8.550 8.305 0.245 RESID 29 (R): N 119.300 119.300 119.774 -0.474 RESID 29 (R): HA 3.870 3.870 3.963 -0.093 RESID 29 (R): C 178.900 178.900 178.394 0.506 RESID 29 (R): CA 59.300 59.300 58.636 0.664 RESID 29 (R): CB 29.200 29.200 28.751 0.449 RESID 29 (R): H 8.700 8.700 8.534 0.166 RESID 30 (R): N 119.700 119.700 119.526 0.174 RESID 30 (R): HA 3.890 3.890 4.022 -0.132 RESID 30 (R): C 178.000 178.000 178.298 -0.298 RESID 30 (R): CA 58.200 58.200 59.511 -1.311 RESID 30 (R): CB 29.100 29.100 29.988 -0.888 RESID 30 (R): H 7.810 7.810 7.395 0.415 RESID 31 (L): N 120.600 120.600 120.967 -0.367 RESID 31 (L): HA 4.040 4.040 3.481 0.559 RESID 31 (L): C 178.400 178.400 178.008 0.392 RESID 31 (L): CA 58.300 58.300 57.877 0.423 RESID 31 (L): CB 40.200 40.200 40.242 -0.042 RESID 31 (L): H 7.310 7.310 7.519 -0.209 RESID 32 (G): N 105.200 105.200 104.845 0.355 RESID 32 (G): C 175.600 175.600 175.883 -0.283 RESID 32 (G): CA 48.400 48.400 47.140 1.260 RESID 32 (G): H 7.960 7.960 7.872 0.088 RESID 33 (H): N 120.500 120.500 122.330 -1.830 RESID 33 (H): HA 4.230 4.230 4.168 0.062 RESID 33 (H): C 179.400 179.400 178.100 1.300 RESID 33 (H): CA 59.600 59.600 59.957 -0.357 RESID 33 (H): CB 30.600 30.600 30.085 0.514 RESID 33 (H): H 8.340 8.340 8.167 0.173 RESID 34 (R): N 121.900 121.900 118.668 3.232 RESID 34 (R): HA 3.870 3.870 4.030 -0.160 RESID 34 (R): C 179.600 179.600 178.499 1.101 RESID 34 (R): CA 59.500 59.500 59.210 0.290 RESID 34 (R): CB 30.100 30.100 29.886 0.214 RESID 34 (R): H 8.680 8.680 8.596 0.084 RESID 35 (V): N 118.500 118.500 120.586 -2.086 RESID 35 (V): HA 3.410 3.410 3.521 -0.111 RESID 35 (V): C 177.600 177.600 178.390 -0.790 RESID 35 (V): CA 67.800 67.800 66.151 1.649 RESID 35 (V): CB 31.300 31.300 31.144 0.156 RESID 35 (V): H 8.500 8.500 7.883 0.617 RESID 36 (L): N 118.300 118.300 120.099 -1.799 RESID 36 (L): HA 3.900 3.900 3.762 0.138 RESID 36 (L): C 179.600 179.600 178.851 0.749 RESID 36 (L): CA 58.000 58.000 57.870 0.130 RESID 36 (L): CB 41.400 41.400 40.853 0.547 RESID 36 (L): H 7.890 7.890 8.809 -0.919 RESID 37 (G): N 104.900 104.900 104.898 0.002 RESID 37 (G): C 175.700 175.700 175.359 0.341 RESID 37 (G): CA 46.700 46.700 46.593 0.107 RESID 37 (G): H 7.760 7.760 7.539 0.221 RESID 38 (L): N 120.500 120.500 120.158 0.342 RESID 38 (L): HA 3.590 3.590 3.748 -0.158 RESID 38 (L): C 176.900 176.900 178.029 -1.129 RESID 38 (L): CA 56.500 56.500 55.929 0.571 RESID 38 (L): CB 41.600 41.600 42.435 -0.835 RESID 38 (L): H 7.720 7.720 7.572 0.148 RESID 39 (I): N 108.700 108.700 116.607 -7.907 RESID 39 (I): HA 4.190 4.190 4.008 0.182 RESID 39 (I): C 178.100 178.100 177.166 0.934 RESID 39 (I): CA 62.700 62.700 63.711 -1.011 RESID 39 (I): CB 38.500 38.500 37.974 0.526 RESID 39 (I): H 7.540 7.540 7.350 0.190 RESID 40 (K): N 122.800 122.800 122.477 0.323 RESID 40 (K): HA 4.430 4.430 4.435 -0.005 RESID 40 (K): CA 60.700 60.700 59.600 1.100 RESID 40 (K): CB 29.400 29.400 29.332 0.068 RESID 40 (K): H 7.600 7.600 8.387 -0.787 RESID 41 (P): HA 4.430 4.430 4.304 0.126 RESID 41 (P): C 178.700 178.700 179.386 -0.686 RESID 41 (P): CA 65.500 65.500 65.800 -0.300 RESID 41 (P): CB 31.600 31.600 31.403 0.197 RESID 42 (L): N 114.400 114.400 117.066 -2.666 RESID 42 (L): HA 4.060 4.060 4.024 0.036 RESID 42 (L): C 178.800 178.800 178.734 0.066 RESID 42 (L): CA 57.100 57.100 57.770 -0.670 RESID 42 (L): CB 40.300 40.300 41.090 -0.790 RESID 42 (L): H 7.200 7.200 7.972 -0.772 RESID 43 (E): N 119.200 119.200 118.787 0.413 RESID 43 (E): HA 3.920 3.920 3.951 -0.031 RESID 43 (E): C 179.100 179.100 178.769 0.331 RESID 43 (E): CA 59.500 59.500 59.364 0.136 RESID 43 (E): CB 30.100 30.100 29.238 0.862 RESID 43 (E): H 8.120 8.120 7.949 0.171 RESID 44 (M): N 116.500 116.500 116.137 0.363 RESID 44 (M): HA 4.310 4.310 4.225 0.085 RESID 44 (M): C 177.900 177.900 177.682 0.218 RESID 44 (M): CA 57.600 57.600 58.077 -0.477 RESID 44 (M): CB 32.500 32.500 32.790 -0.290 RESID 44 (M): H 7.600 7.600 7.711 -0.111 RESID 45 (L): N 119.900 119.900 118.693 1.207 RESID 45 (L): HA 4.150 4.150 4.318 -0.168 RESID 45 (L): C 178.000 178.000 179.782 -1.782 RESID 45 (L): CA 56.600 56.600 58.228 -1.628 RESID 45 (L): CB 42.000 42.000 42.494 -0.494 RESID 45 (L): H 7.620 7.620 7.851 -0.231 RESID 46 (Q): N 118.300 118.300 118.802 -0.502 RESID 46 (Q): HA 4.020 4.020 4.095 -0.075 RESID 46 (Q): C 176.500 176.500 177.553 -1.053 RESID 46 (Q): CA 57.700 57.700 58.618 -0.918 RESID 46 (Q): CB 29.500 29.500 28.243 1.257 RESID 46 (Q): H 7.950 7.950 8.619 -0.669 RESID 47 (D): N 119.000 119.000 118.958 0.042 RESID 47 (D): HA 4.570 4.570 4.523 0.047 RESID 47 (D): C 176.900 176.900 177.753 -0.853 RESID 47 (D): CA 55.300 55.300 56.142 -0.842 RESID 47 (D): CB 41.300 41.300 40.997 0.303 RESID 47 (D): H 7.890 7.890 7.799 0.091 RESID 48 (Q): N 119.500 119.500 117.163 2.337 RESID 48 (Q): HA 4.230 4.230 4.398 -0.168 RESID 48 (Q): C 177.200 177.200 177.095 0.105 RESID 48 (Q): CA 56.700 56.700 56.097 0.603 RESID 48 (Q): CB 29.300 29.300 29.427 -0.127 RESID 48 (Q): H 8.080 8.080 7.668 0.412 RESID 49 (G): N 108.100 108.100 109.273 -1.173 RESID 49 (G): C 174.300 174.300 173.986 0.314 RESID 49 (G): CA 46.000 46.000 44.836 1.164 RESID 49 (G): H 8.270 8.270 7.868 0.402 RESID 50 (K): N 120.200 120.200 122.460 -2.260 RESID 50 (K): HA 4.320 4.320 4.308 0.012 RESID 50 (K): C 176.400 176.400 176.917 -0.517 RESID 50 (K): CA 56.500 56.500 56.408 0.092 RESID 50 (K): CB 32.900 32.900 32.293 0.607 RESID 50 (K): H 8.130 8.130 8.439 -0.309 RESID 51 (R): N 121.300 121.300 122.767 -1.467 RESID 51 (R): HA 4.460 4.460 4.028 0.432 RESID 51 (R): C 176.100 176.100 174.313 1.787 RESID 51 (R): CA 56.000 56.000 57.204 -1.204 RESID 51 (R): CB 31.200 31.200 30.477 0.723 RESID 51 (R): H 8.260 8.260 8.610 -0.350 RESID 52 (S): N 116.900 116.900 114.580 2.320 RESID 52 (S): HA 4.550 4.550 4.494 0.056 RESID 52 (S): C 173.900 173.900 173.474 0.426 RESID 52 (S): CA 57.800 57.800 57.991 -0.191 RESID 52 (S): CB 64.300 64.300 63.401 0.899 RESID 52 (S): H 8.150 8.150 8.447 -0.297 RESID 53 (V): N 124.300 124.300 127.059 -2.759 RESID 53 (V): HA 4.290 4.290 4.105 0.185 RESID 53 (V): CA 60.400 60.400 61.070 -0.670 RESID 53 (V): CB 32.500 32.500 32.545 -0.045 RESID 53 (V): H 8.420 8.420 8.426 -0.006 RESID 54 (P): HA 4.490 4.490 4.554 -0.064 RESID 54 (P): C 176.600 176.600 176.192 0.408 RESID 54 (P): CA 62.500 62.500 62.269 0.231 RESID 54 (P): CB 32.600 32.600 30.214 2.386 RESID 55 (S): N 119.500 119.500 117.858 1.642 RESID 55 (S): HA 4.370 4.370 4.315 0.055 RESID 55 (S): C 175.500 175.500 176.234 -0.734 RESID 55 (S): CA 58.200 58.200 57.638 0.562 RESID 55 (S): CB 64.200 64.200 64.816 -0.616 RESID 55 (S): H 8.970 8.970 7.934 1.036 RESID 56 (E): N 123.000 123.000 123.002 -0.002 RESID 56 (E): HA 4.140 4.140 4.055 0.085 RESID 56 (E): C 179.300 179.300 178.466 0.834 RESID 56 (E): CA 59.700 59.700 59.712 -0.012 RESID 56 (E): CB 29.200 29.200 29.700 -0.500 RESID 56 (E): H 9.030 9.030 8.994 0.036 RESID 57 (K): N 118.900 118.900 118.113 0.787 RESID 57 (K): HA 4.000 4.000 4.140 -0.140 RESID 57 (K): C 179.400 179.400 178.491 0.909 RESID 57 (K): CA 59.600 59.600 59.062 0.538 RESID 57 (K): CB 32.700 32.700 31.447 1.253 RESID 57 (K): H 8.150 8.150 8.541 -0.391 RESID 58 (L): N 122.800 122.800 121.424 1.376 RESID 58 (L): HA 4.100 4.100 4.132 -0.032 RESID 58 (L): C 178.200 178.200 178.609 -0.409 RESID 58 (L): CA 58.300 58.300 58.224 0.076 RESID 58 (L): CB 40.500 40.500 41.335 -0.835 RESID 58 (L): H 8.420 8.420 7.836 0.584 RESID 59 (T): N 117.800 117.800 112.984 4.816 RESID 59 (T): HA 3.730 3.730 4.060 -0.330 RESID 59 (T): C 176.800 176.800 176.644 0.156 RESID 59 (T): CA 67.500 67.500 66.434 1.066 RESID 59 (T): CB 68.400 68.400 68.434 -0.034 RESID 59 (T): H 8.600 8.600 8.280 0.320 RESID 60 (T): N 118.300 118.300 117.588 0.712 RESID 60 (T): HA 3.980 3.980 4.059 -0.079 RESID 60 (T): C 176.400 176.400 176.001 0.399 RESID 60 (T): CA 66.900 66.900 66.507 0.393 RESID 60 (T): CB 68.400 68.400 68.626 -0.226 RESID 60 (T): H 8.390 8.390 7.507 0.883 RESID 61 (A): N 124.900 124.900 125.182 -0.282 RESID 61 (A): HA 4.120 4.120 4.115 0.005 RESID 61 (A): C 180.000 180.000 179.706 0.294 RESID 61 (A): CA 55.800 55.800 55.282 0.518 RESID 61 (A): CB 18.800 18.800 18.372 0.428 RESID 61 (A): H 8.090 8.090 7.879 0.211 RESID 62 (M): N 118.300 118.300 117.484 0.816 RESID 62 (M): HA 4.110 4.110 4.222 -0.112 RESID 62 (M): C 178.300 178.300 178.703 -0.403 RESID 62 (M): CA 59.600 59.600 59.744 -0.144 RESID 62 (M): CB 32.500 32.500 32.173 0.327 RESID 62 (M): H 8.820 8.820 8.725 0.095 RESID 63 (N): N 119.500 119.500 118.594 0.906 RESID 63 (N): HA 4.580 4.580 4.542 0.038 RESID 63 (N): C 179.000 179.000 177.909 1.091 RESID 63 (N): CA 56.300 56.300 56.571 -0.271 RESID 63 (N): CB 37.700 37.700 38.325 -0.625 RESID 63 (N): H 8.320 8.320 8.628 -0.308 RESID 64 (R): N 122.500 122.500 120.407 2.093 RESID 64 (R): HA 4.190 4.190 4.182 0.008 RESID 64 (R): C 179.300 179.300 178.912 0.388 RESID 64 (R): CA 59.700 59.700 59.077 0.623 RESID 64 (R): CB 30.700 30.700 29.889 0.812 RESID 64 (R): H 8.560 8.560 8.150 0.410 RESID 65 (F): N 123.100 123.100 122.332 0.768 RESID 65 (F): HA 4.470 4.470 4.290 0.180 RESID 65 (F): C 176.400 176.400 176.984 -0.584 RESID 65 (F): CA 60.600 60.600 59.673 0.927 RESID 65 (F): CB 39.400 39.400 38.961 0.439 RESID 65 (F): H 8.560 8.560 8.898 -0.338 RESID 66 (K): N 119.800 119.800 119.417 0.383 RESID 66 (K): HA 3.620 3.620 3.768 -0.148 RESID 66 (K): C 177.600 177.600 178.709 -1.109 RESID 66 (K): CA 60.700 60.700 59.543 1.157 RESID 66 (K): CB 32.500 32.500 32.316 0.184 RESID 66 (K): H 8.610 8.610 8.824 -0.214 RESID 67 (A): N 119.000 119.000 121.631 -2.631 RESID 67 (A): HA 4.230 4.230 4.220 0.010 RESID 67 (A): C 180.400 180.400 179.571 0.829 RESID 67 (A): CA 55.000 55.000 54.696 0.304 RESID 67 (A): CB 18.000 18.000 18.369 -0.369 RESID 67 (A): H 8.000 8.000 8.159 -0.159 RESID 68 (A): N 122.200 122.200 121.515 0.685 RESID 68 (A): HA 4.190 4.190 4.040 0.150 RESID 68 (A): C 179.800 179.800 179.651 0.149 RESID 68 (A): CA 55.200 55.200 54.799 0.401 RESID 68 (A): CB 17.800 17.800 18.543 -0.743 RESID 68 (A): H 7.950 7.950 8.624 -0.674 RESID 69 (L): N 118.900 118.900 119.491 -0.591 RESID 69 (L): HA 3.850 3.850 3.824 0.026 RESID 69 (L): C 179.200 179.200 178.863 0.337 RESID 69 (L): CA 57.500 57.500 58.247 -0.747 RESID 69 (L): CB 41.400 41.400 41.570 -0.170 RESID 69 (L): H 8.020 8.020 8.124 -0.104 RESID 70 (E): N 120.500 120.500 118.641 1.859 RESID 70 (E): HA 3.940 3.940 3.783 0.157 RESID 70 (E): C 180.500 180.500 179.252 1.248 RESID 70 (E): CA 59.900 59.900 59.737 0.163 RESID 70 (E): CB 29.200 29.200 29.146 0.054 RESID 70 (E): H 8.590 8.590 7.703 0.887 RESID 71 (E): N 122.200 122.200 119.267 2.933 RESID 71 (E): HA 4.070 4.070 4.077 -0.007 RESID 71 (E): C 179.600 179.600 178.530 1.070 RESID 71 (E): CA 59.400 59.400 59.503 -0.103 RESID 71 (E): CB 29.400 29.400 29.013 0.387 RESID 71 (E): H 8.300 8.300 7.683 0.617 RESID 72 (A): N 122.800 122.800 121.971 0.829 RESID 72 (A): HA 3.890 3.890 4.046 -0.156 RESID 72 (A): C 178.500 178.500 179.963 -1.463 RESID 72 (A): CA 55.700 55.700 55.290 0.410 RESID 72 (A): CB 17.200 17.200 17.925 -0.725 RESID 72 (A): H 8.330 8.330 7.604 0.726 RESID 73 (N): N 115.700 115.700 116.873 -1.173 RESID 73 (N): HA 4.450 4.450 4.381 0.069 RESID 73 (N): C 177.600 177.600 177.910 -0.310 RESID 73 (N): CA 56.300 56.300 55.635 0.665 RESID 73 (N): CB 38.900 38.900 38.268 0.632 RESID 73 (N): H 8.460 8.460 8.659 -0.199 RESID 74 (G): N 105.500 105.500 107.877 -2.377 RESID 74 (G): C 177.100 177.100 175.773 1.327 RESID 74 (G): CA 47.000 47.000 46.758 0.242 RESID 74 (G): H 8.070 8.070 8.305 -0.235 RESID 75 (E): N 123.500 123.500 122.766 0.734 RESID 75 (E): HA 4.110 4.110 3.839 0.271 RESID 75 (E): C 178.500 178.500 179.122 -0.622 RESID 75 (E): CA 58.700 58.700 58.956 -0.256 RESID 75 (E): CB 29.900 29.900 28.958 0.942 RESID 75 (E): H 8.110 8.110 8.555 -0.445 RESID 76 (I): N 120.300 120.300 119.671 0.629 RESID 76 (I): HA 3.820 3.820 3.947 -0.127 RESID 76 (I): C 178.300 178.300 178.235 0.065 RESID 76 (I): CA 65.500 65.500 65.180 0.320 RESID 76 (I): CB 37.900 37.900 37.995 -0.095 RESID 76 (I): H 8.330 8.330 8.440 -0.110 RESID 77 (E): N 119.400 119.400 120.716 -1.316 RESID 77 (E): HA 3.920 3.920 3.949 -0.029 RESID 77 (E): C 180.200 180.200 178.422 1.778 RESID 77 (E): CA 59.700 59.700 59.474 0.226 RESID 77 (E): CB 29.300 29.300 29.661 -0.361 RESID 77 (E): H 7.860 7.860 7.751 0.109 RESID 78 (K): N 121.600 121.600 118.424 3.176 RESID 78 (K): HA 3.900 3.900 4.075 -0.175 RESID 78 (K): C 179.200 179.200 178.361 0.839 RESID 78 (K): CA 59.900 59.900 57.785 2.115 RESID 78 (K): CB 32.300 32.300 31.875 0.425 RESID 78 (K): H 7.760 7.760 8.414 -0.654 RESID 79 (F): N 115.900 115.900 116.237 -0.337 RESID 79 (F): HA 4.680 4.680 4.567 0.113 RESID 79 (F): C 174.100 174.100 176.274 -2.174 RESID 79 (F): CA 58.200 58.200 57.871 0.329 RESID 79 (F): CB 36.900 36.900 39.794 -2.894 RESID 79 (F): H 8.170 8.170 7.520 0.650 RESID 80 (S): N 113.300 113.300 115.075 -1.775 RESID 80 (S): HA 4.500 4.500 4.196 0.304 RESID 80 (S): C 173.700 173.700 174.889 -1.189 RESID 80 (S): CA 60.500 60.500 60.727 -0.227 RESID 80 (S): CB 63.400 63.400 63.246 0.154 RESID 80 (S): H 7.700 7.700 7.371 0.329 RESID 81 (N): N 119.500 119.500 120.818 -1.318 RESID 81 (N): HA 4.970 4.970 4.658 0.312 RESID 81 (N): CA 52.100 52.100 52.911 -0.811 RESID 81 (N): CB 40.300 40.300 39.165 1.135 RESID 81 (N): H 7.290 7.290 7.910 -0.620 RESID 82 (R): N 127.400 127.400 126.162 1.238 RESID 82 (R): HA 3.590 3.590 2.929 0.661 RESID 82 (R): C 177.700 177.700 177.573 0.127 RESID 82 (R): CA 59.800 59.800 58.552 1.248 RESID 82 (R): CB 30.100 30.100 28.800 1.300 RESID 82 (R): H 9.050 9.050 8.449 0.601 RESID 83 (S): N 114.600 114.600 114.750 -0.150 RESID 83 (S): HA 3.930 3.930 4.214 -0.284 RESID 83 (S): C 177.100 177.100 176.390 0.710 RESID 83 (S): CA 62.200 62.200 61.561 0.639 RESID 83 (S): CB 62.000 62.000 62.812 -0.812 RESID 83 (S): H 8.390 8.390 8.061 0.329 RESID 84 (N): N 119.700 119.700 120.324 -0.624 RESID 84 (N): HA 4.600 4.600 4.663 -0.063 RESID 84 (N): C 179.100 179.100 177.457 1.643 RESID 84 (N): CA 55.400 55.400 55.669 -0.269 RESID 84 (N): CB 37.600 37.600 38.548 -0.948 RESID 84 (N): H 7.980 7.980 8.222 -0.242 RESID 85 (I): N 122.100 122.100 121.769 0.331 RESID 85 (I): HA 3.820 3.820 4.178 -0.358 RESID 85 (I): C 176.900 176.900 177.703 -0.803 RESID 85 (I): CA 64.700 64.700 64.930 -0.230 RESID 85 (I): CB 37.400 37.400 37.130 0.270 RESID 85 (I): H 7.760 7.760 7.927 -0.167 RESID 86 (C): N 119.200 119.200 118.228 0.972 RESID 86 (C): HA 3.940 3.940 3.710 0.230 RESID 86 (C): C 177.400 177.400 175.999 1.401 RESID 86 (C): CA 63.800 63.800 62.496 1.304 RESID 86 (C): CB 26.900 26.900 26.434 0.466 RESID 86 (C): H 8.330 8.330 7.963 0.367 RESID 87 (R): N 119.200 119.200 118.864 0.336 RESID 87 (R): HA 4.020 4.020 4.265 -0.245 RESID 87 (R): C 178.500 178.500 178.448 0.052 RESID 87 (R): CA 59.500 59.500 58.519 0.981 RESID 87 (R): CB 30.300 30.300 29.432 0.868 RESID 87 (R): H 7.900 7.900 7.657 0.243 RESID 88 (F): N 120.300 120.300 121.924 -1.624 RESID 88 (F): HA 4.220 4.220 4.497 -0.277 RESID 88 (F): C 177.200 177.200 176.602 0.598 RESID 88 (F): CA 61.500 61.500 59.948 1.552 RESID 88 (F): CB 39.800 39.800 39.355 0.445 RESID 88 (F): H 7.760 7.760 8.103 -0.343 RESID 89 (L): N 117.900 117.900 119.788 -1.888 RESID 89 (L): HA 3.640 3.640 3.037 0.603 RESID 89 (L): C 178.700 178.700 178.781 -0.081 RESID 89 (L): CA 57.400 57.400 57.675 -0.275 RESID 89 (L): CB 41.600 41.600 40.611 0.989 RESID 89 (L): H 8.590 8.590 8.125 0.465 RESID 90 (T): N 112.000 112.000 112.792 -0.792 RESID 90 (T): HA 3.980 3.980 4.077 -0.097 RESID 90 (T): C 174.900 174.900 176.480 -1.580 RESID 90 (T): CA 65.200 65.200 65.291 -0.091 RESID 90 (T): CB 69.300 69.300 68.820 0.480 RESID 90 (T): H 7.690 7.690 7.484 0.206 RESID 91 (A): N 122.400 122.400 122.309 0.091 RESID 91 (A): HA 4.270 4.270 4.234 0.036 RESID 91 (A): C 177.500 177.500 177.644 -0.144 RESID 91 (A): CA 53.000 53.000 52.643 0.357 RESID 91 (A): CB 20.000 20.000 19.269 0.731 RESID 91 (A): H 7.220 7.220 7.612 -0.392 RESID 92 (S): N 112.900 112.900 112.744 0.156 RESID 92 (S): HA 4.130 4.130 4.185 -0.055 RESID 92 (S): CA 57.600 57.600 58.380 -0.780 RESID 92 (S): CB 64.000 64.000 62.002 1.998 RESID 92 (S): H 7.510 7.510 7.976 -0.466 RESID 93 (Q): N 125.700 125.700 123.657 2.043 RESID 93 (Q): HA 4.200 4.200 4.207 -0.007 RESID 93 (Q): C 176.700 176.700 176.394 0.306 RESID 93 (Q): CA 57.700 57.700 58.915 -1.215 RESID 93 (Q): CB 29.000 29.000 29.521 -0.521 RESID 93 (Q): H 8.710 8.710 8.352 0.358 RESID 94 (D): N 116.400 116.400 114.885 1.515 RESID 94 (D): HA 4.560 4.560 4.759 -0.199 RESID 94 (D): CA 54.000 54.000 54.237 -0.237 RESID 94 (D): CB 41.700 41.700 41.548 0.152 RESID 94 (D): H 7.800 7.800 8.411 -0.611 RESID 95 (K): N 114.300 114.300 116.018 -1.718 RESID 95 (K): H 8.290 8.290 8.667 -0.377 RESID 96 (I): HA 4.320 4.320 4.454 -0.134 RESID 96 (I): C 177.000 177.000 176.844 0.156 RESID 96 (I): CA 60.800 60.800 59.987 0.813 RESID 96 (I): CB 38.100 38.100 39.946 -1.846 RESID 97 (L): N 131.100 131.100 127.467 3.633 RESID 97 (L): HA 3.120 3.120 3.440 -0.320 RESID 97 (L): C 177.200 177.200 177.366 -0.166 RESID 97 (L): CA 58.000 58.000 58.860 -0.860 RESID 97 (L): CB 42.900 42.900 41.841 1.059 RESID 97 (L): H 8.620 8.620 9.105 -0.485 RESID 98 (F): N 113.600 113.600 112.492 1.108 RESID 98 (F): HA 5.100 5.100 4.872 0.228 RESID 98 (F): C 175.400 175.400 175.277 0.123 RESID 98 (F): CA 55.700 55.700 54.652 1.048 RESID 98 (F): CB 37.600 37.600 37.822 -0.222 RESID 98 (F): H 8.450 8.450 8.097 0.353 RESID 99 (K): N 119.500 119.500 123.940 -4.440 RESID 99 (K): HA 3.880 3.880 3.940 -0.060 RESID 99 (K): C 178.900 178.900 177.892 1.008 RESID 99 (K): CA 61.100 61.100 59.221 1.879 RESID 99 (K): CB 33.500 33.500 32.299 1.201 RESID 99 (K): H 6.790 6.790 7.268 -0.478 RESID 100 (D): N 117.800 117.800 119.253 -1.453 RESID 100 (D): HA 4.610 4.610 4.390 0.220 RESID 100 (D): C 179.000 179.000 178.433 0.567 RESID 100 (D): CA 57.800 57.800 57.367 0.433 RESID 100 (D): CB 40.400 40.400 39.612 0.788 RESID 100 (D): H 8.520 8.520 8.666 -0.146 RESID 101 (V): N 122.600 122.600 119.853 2.747 RESID 101 (V): HA 3.860 3.860 3.781 0.079 RESID 101 (V): C 177.100 177.100 177.964 -0.864 RESID 101 (V): CA 65.700 65.700 66.680 -0.980 RESID 101 (V): CB 32.300 32.300 31.909 0.391 RESID 101 (V): H 8.210 8.210 7.917 0.293 RESID 102 (N): N 121.000 121.000 117.090 3.910 RESID 102 (N): HA 4.560 4.560 4.873 -0.313 RESID 102 (N): C 178.500 178.500 177.925 0.575 RESID 102 (N): CA 56.200 56.200 56.286 -0.086 RESID 102 (N): CB 37.900 37.900 37.858 0.043 RESID 102 (N): H 9.060 9.060 8.369 0.691 RESID 103 (R): N 120.700 120.700 120.072 0.628 RESID 103 (R): HA 4.160 4.160 4.124 0.036 RESID 103 (R): C 177.900 177.900 178.306 -0.406 RESID 103 (R): CA 59.100 59.100 59.513 -0.413 RESID 103 (R): CB 29.900 29.900 30.529 -0.629 RESID 103 (R): H 7.640 7.640 7.989 -0.349 RESID 104 (K): N 119.700 119.700 120.445 -0.745 RESID 104 (K): HA 4.190 4.190 4.194 -0.004 RESID 104 (K): C 179.300 179.300 178.906 0.394 RESID 104 (K): CA 60.100 60.100 59.327 0.773 RESID 104 (K): CB 32.500 32.500 32.487 0.013 RESID 104 (K): H 7.960 7.960 8.274 -0.314 RESID 105 (L): N 118.200 118.200 120.581 -2.381 RESID 105 (L): HA 4.040 4.040 4.151 -0.111 RESID 105 (L): C 178.400 178.400 178.647 -0.247 RESID 105 (L): CA 58.500 58.500 58.329 0.171 RESID 105 (L): CB 42.500 42.500 42.002 0.498 RESID 105 (L): H 8.990 8.990 8.617 0.373 RESID 106 (S): N 111.700 111.700 114.312 -2.612 RESID 106 (S): HA 3.870 3.870 4.474 -0.604 RESID 106 (S): C 177.500 177.500 176.575 0.925 RESID 106 (S): CA 61.400 61.400 62.168 -0.768 RESID 106 (S): CB 62.600 62.600 62.720 -0.120 RESID 106 (S): H 7.980 7.980 7.918 0.062 RESID 107 (D): N 122.000 122.000 121.540 0.460 RESID 107 (D): HA 4.440 4.440 4.451 -0.011 RESID 107 (D): C 179.700 179.700 178.614 1.086 RESID 107 (D): CA 57.900 57.900 57.151 0.749 RESID 107 (D): CB 40.600 40.600 40.767 -0.167 RESID 107 (D): H 8.500 8.500 7.819 0.681 RESID 108 (V): N 119.200 119.200 119.185 0.015 RESID 108 (V): HA 4.010 4.010 3.705 0.305 RESID 108 (V): C 178.400 178.400 177.314 1.086 RESID 108 (V): CA 65.600 65.600 66.170 -0.570 RESID 108 (V): CB 31.500 31.500 31.477 0.023 RESID 108 (V): H 8.830 8.830 8.192 0.638 RESID 109 (W): N 121.900 121.900 121.446 0.454 RESID 109 (W): HA 4.270 4.270 3.939 0.331 RESID 109 (W): C 178.000 178.000 177.516 0.484 RESID 109 (W): CA 60.100 60.100 59.829 0.271 RESID 109 (W): CB 29.700 29.700 29.472 0.228 RESID 109 (W): H 8.710 8.710 7.746 0.964 RESID 110 (K): N 119.500 119.500 118.922 0.578 RESID 110 (K): HA 3.630 3.630 3.719 -0.089 RESID 110 (K): C 178.000 178.000 179.105 -1.105 RESID 110 (K): CA 60.500 60.500 59.867 0.633 RESID 110 (K): CB 32.200 32.200 32.061 0.139 RESID 110 (K): H 8.010 8.010 7.534 0.476 RESID 111 (E): N 116.700 116.700 118.376 -1.676 RESID 111 (E): HA 4.010 4.010 4.066 -0.056 RESID 111 (E): C 178.400 178.400 178.829 -0.429 RESID 111 (E): CA 58.800 58.800 58.556 0.244 RESID 111 (E): CB 30.400 30.400 29.892 0.508 RESID 111 (E): H 7.000 7.000 7.815 -0.815 RESID 112 (L): N 119.000 119.000 121.213 -2.213 RESID 112 (L): HA 3.740 3.740 4.175 -0.435 RESID 112 (L): C 177.600 177.600 177.551 0.049 RESID 112 (L): CA 57.800 57.800 57.222 0.578 RESID 112 (L): CB 42.200 42.200 42.035 0.165 RESID 112 (L): H 8.380 8.380 8.088 0.292 RESID 113 (S): N 113.100 113.100 115.217 -2.117 RESID 113 (S): HA 3.190 3.190 3.393 -0.203 RESID 113 (S): C 176.300 176.300 176.174 0.126 RESID 113 (S): CA 61.600 61.600 61.164 0.436 RESID 113 (S): CB 61.800 61.800 61.802 -0.002 RESID 113 (S): H 8.490 8.490 7.866 0.624 RESID 114 (L): N 121.500 121.500 120.937 0.563 RESID 114 (L): HA 4.020 4.020 4.142 -0.122 RESID 114 (L): C 179.100 179.100 178.139 0.961 RESID 114 (L): CA 58.000 58.000 57.717 0.283 RESID 114 (L): CB 41.800 41.800 41.329 0.471 RESID 114 (L): H 6.810 6.810 7.085 -0.275 RESID 115 (L): N 118.200 118.200 118.340 -0.140 RESID 115 (L): HA 4.060 4.060 3.897 0.163 RESID 115 (L): C 179.600 179.600 179.092 0.508 RESID 115 (L): CA 57.700 57.700 57.317 0.383 RESID 115 (L): CB 43.100 43.100 41.470 1.630 RESID 115 (L): H 7.270 7.270 7.122 0.148 RESID 116 (L): N 118.700 118.700 120.117 -1.417 RESID 116 (L): HA 3.850 3.850 3.903 -0.053 RESID 116 (L): C 179.300 179.300 179.229 0.071 RESID 116 (L): CA 57.600 57.600 58.066 -0.466 RESID 116 (L): CB 41.400 41.400 41.700 -0.300 RESID 116 (L): H 8.440 8.440 8.030 0.410 RESID 117 (Q): N 119.500 119.500 117.690 1.810 RESID 117 (Q): HA 4.340 4.340 4.313 0.027 RESID 117 (Q): C 178.200 178.200 178.413 -0.213 RESID 117 (Q): CA 58.800 58.800 58.958 -0.158 RESID 117 (Q): CB 28.800 28.800 28.568 0.232 RESID 117 (Q): H 8.030 8.030 8.237 -0.207 RESID 118 (V): N 117.600 117.600 119.194 -1.594 RESID 118 (V): HA 3.840 3.840 3.812 0.028 RESID 118 (V): C 177.900 177.900 178.028 -0.128 RESID 118 (V): CA 65.400 65.400 65.273 0.127 RESID 118 (V): CB 32.900 32.900 31.680 1.220 RESID 118 (V): H 8.110 8.110 7.021 1.089 RESID 119 (E): N 116.900 116.900 118.579 -1.679 RESID 119 (E): HA 4.310 4.310 4.055 0.255 RESID 119 (E): C 177.700 177.700 178.689 -0.989 RESID 119 (E): CA 58.400 58.400 58.942 -0.542 RESID 119 (E): CB 30.700 30.700 29.530 1.170 RESID 119 (E): H 8.620 8.620 8.327 0.293 RESID 120 (Q): N 113.300 113.300 116.499 -3.199 RESID 120 (Q): HA 4.450 4.450 4.335 0.115 RESID 120 (Q): C 174.700 174.700 176.186 -1.486 RESID 120 (Q): CA 54.500 54.500 55.769 -1.269 RESID 120 (Q): CB 28.600 28.600 29.855 -1.255 RESID 120 (Q): H 7.350 7.350 8.018 -0.668 RESID 121 (R): N 114.800 114.800 116.159 -1.359 RESID 121 (R): HA 4.120 4.120 4.159 -0.039 RESID 121 (R): C 175.600 175.600 175.649 -0.049 RESID 121 (R): CA 56.600 56.600 57.198 -0.598 RESID 121 (R): CB 27.700 27.700 27.431 0.269 RESID 121 (R): H 7.410 7.410 7.691 -0.281 RESID 122 (M): N 120.300 120.300 117.726 2.574 RESID 122 (M): HA 4.600 4.600 4.821 -0.221 RESID 122 (M): CA 53.700 53.700 53.407 0.293 RESID 122 (M): CB 34.700 34.700 32.647 2.053 RESID 122 (M): H 7.760 7.760 7.469 0.291 RESID 123 (P): HA 4.480 4.480 4.473 0.007 RESID 123 (P): C 176.300 176.300 175.787 0.513 RESID 123 (P): CA 62.800 62.800 63.526 -0.726 RESID 123 (P): CB 31.300 31.300 31.676 -0.376 RESID 124 (V): N 120.000 120.000 121.667 -1.667 RESID 124 (V): HA 4.080 4.080 4.380 -0.300 RESID 124 (V): C 175.800 175.800 174.959 0.841 RESID 124 (V): CA 61.700 61.700 60.968 0.732 RESID 124 (V): CB 33.100 33.100 34.529 -1.429 RESID 124 (V): H 8.080 8.080 8.186 -0.106 RESID 125 (S): N 121.200 121.200 118.558 2.642 RESID 125 (S): HA 4.800 4.800 4.947 -0.147 RESID 125 (S): CA 56.200 56.200 56.454 -0.254 RESID 125 (S): CB 63.700 63.700 64.030 -0.330 RESID 125 (S): H 8.380 8.380 8.251 0.129 RESID 126 (P): HA 4.480 4.480 4.456 0.024 RESID 126 (P): C 177.100 177.100 176.015 1.085 RESID 126 (P): CA 63.400 63.400 63.157 0.243 RESID 126 (P): CB 31.900 31.900 29.681 2.219 RESID 127 (I): N 119.900 119.900 119.487 0.413 RESID 127 (I): HA 4.140 4.140 4.113 0.027 RESID 127 (I): C 176.300 176.300 177.063 -0.763 RESID 127 (I): CA 61.300 61.300 61.666 -0.367 RESID 127 (I): CB 38.800 38.800 35.464 3.337 RESID 127 (I): H 8.050 8.050 8.843 -0.793 RESID 128 (S): N 119.000 119.000 116.572 2.428 RESID 128 (S): HA 4.400 4.400 4.114 0.286 RESID 128 (S): C 174.600 174.600 175.933 -1.333 RESID 128 (S): CA 58.300 58.300 61.358 -3.058 RESID 128 (S): CB 63.600 63.600 63.340 0.260 RESID 128 (S): H 8.230 8.230 8.887 -0.657 RESID 129 (Q): N 122.600 122.600 118.070 4.530 RESID 129 (Q): HA 4.230 4.230 4.281 -0.051 RESID 129 (Q): C 176.200 176.200 176.913 -0.713 RESID 129 (Q): CA 56.300 56.300 56.616 -0.316 RESID 129 (Q): CB 29.100 29.100 28.911 0.189 RESID 129 (Q): H 8.340 8.340 8.104 0.236 RESID 130 (G): N 109.200 109.200 106.331 2.869 RESID 130 (G): C 175.100 175.100 173.880 1.220 RESID 130 (G): CA 45.200 45.200 44.960 0.240 RESID 130 (G): H 8.150 8.150 8.301 -0.151 RESID 131 (A): N 124.700 124.700 123.348 1.352 RESID 131 (A): HA 4.230 4.230 2.913 1.317 RESID 131 (A): C 178.700 178.700 177.525 1.175 RESID 131 (A): CA 53.800 53.800 52.273 1.526 RESID 131 (A): CB 18.900 18.900 18.504 0.396 RESID 131 (A): H 8.070 8.070 8.024 0.046 RESID 132 (S): N 113.200 113.200 113.945 -0.745 RESID 132 (S): HA 4.580 4.580 4.321 0.259 RESID 132 (S): C 175.700 175.700 175.949 -0.249 RESID 132 (S): CA 58.500 58.500 59.427 -0.927 RESID 132 (S): CB 63.800 63.800 62.265 1.535 RESID 132 (S): H 8.340 8.340 7.919 0.421 RESID 133 (W): N 122.800 122.800 123.681 -0.881 RESID 133 (W): HA 4.530 4.530 4.343 0.187 RESID 133 (W): C 178.200 178.200 177.519 0.681 RESID 133 (W): CA 58.900 58.900 59.060 -0.160 RESID 133 (W): CB 29.200 29.200 27.416 1.784 RESID 133 (W): H 8.380 8.380 7.192 1.188 RESID 134 (A): N 120.600 120.600 120.327 0.273 RESID 134 (A): HA 4.250 4.250 3.879 0.371 RESID 134 (A): C 180.700 180.700 179.727 0.973 RESID 134 (A): CA 55.700 55.700 55.057 0.643 RESID 134 (A): CB 18.000 18.000 17.917 0.083 RESID 134 (A): H 8.420 8.420 8.551 -0.131 RESID 135 (Q): N 118.900 118.900 117.452 1.448 RESID 135 (Q): HA 4.100 4.100 4.316 -0.216 RESID 135 (Q): C 179.200 179.200 178.142 1.058 RESID 135 (Q): CA 59.000 59.000 58.388 0.612 RESID 135 (Q): CB 28.500 28.500 28.424 0.076 RESID 135 (Q): H 7.860 7.860 8.198 -0.338 RESID 136 (E): N 120.900 120.900 119.822 1.078 RESID 136 (E): HA 3.820 3.820 4.176 -0.356 RESID 136 (E): C 177.800 177.800 178.524 -0.724 RESID 136 (E): CA 59.000 59.000 58.785 0.215 RESID 136 (E): CB 30.000 30.000 29.588 0.412 RESID 136 (E): H 7.720 7.720 7.668 0.052 RESID 137 (D): N 118.200 118.200 120.678 -2.478 RESID 137 (D): HA 4.460 4.460 4.437 0.023 RESID 137 (D): C 178.100 178.100 178.548 -0.448 RESID 137 (D): CA 57.200 57.200 57.599 -0.399 RESID 137 (D): CB 40.100 40.100 40.777 -0.677 RESID 137 (D): H 8.800 8.800 8.787 0.012 RESID 138 (Q): N 116.900 116.900 118.189 -1.289 RESID 138 (Q): HA 3.880 3.880 4.064 -0.184 RESID 138 (Q): C 178.400 178.400 178.294 0.106 RESID 138 (Q): CA 58.900 58.900 58.545 0.355 RESID 138 (Q): CB 28.700 28.700 28.470 0.230 RESID 138 (Q): H 7.510 7.510 7.632 -0.122 RESID 139 (Q): N 119.500 119.500 119.368 0.132 RESID 139 (Q): HA 4.110 4.110 4.036 0.074 RESID 139 (Q): C 178.900 178.900 178.770 0.130 RESID 139 (Q): CA 58.900 58.900 58.884 0.016 RESID 139 (Q): CB 28.600 28.600 28.336 0.264 RESID 139 (Q): H 7.520 7.520 7.755 -0.235 RESID 140 (D): N 121.700 121.700 118.331 3.369 RESID 140 (D): HA 4.020 4.020 4.641 -0.621 RESID 140 (D): C 177.700 177.700 177.856 -0.156 RESID 140 (D): CA 57.300 57.300 56.526 0.774 RESID 140 (D): CB 40.700 40.700 41.208 -0.508 RESID 140 (D): H 9.130 9.130 8.154 0.976 RESID 141 (A): N 121.000 121.000 124.387 -3.387 RESID 141 (A): HA 4.250 4.250 4.197 0.053 RESID 141 (A): C 180.800 180.800 179.034 1.766 RESID 141 (A): CA 55.400 55.400 55.164 0.236 RESID 141 (A): CB 19.500 19.500 18.632 0.868 RESID 141 (A): H 8.720 8.720 8.073 0.647 RESID 142 (D): N 119.100 119.100 118.280 0.820 RESID 142 (D): HA 4.430 4.430 4.361 0.069 RESID 142 (D): C 178.600 178.600 178.753 -0.153 RESID 142 (D): CA 57.600 57.600 57.581 0.019 RESID 142 (D): CB 41.300 41.300 40.579 0.721 RESID 142 (D): H 7.850 7.850 8.754 -0.904 RESID 143 (E): N 119.500 119.500 118.517 0.983 RESID 143 (E): HA 4.030 4.030 4.124 -0.094 RESID 143 (E): C 180.100 180.100 178.819 1.281 RESID 143 (E): CA 59.700 59.700 58.793 0.907 RESID 143 (E): CB 29.600 29.600 29.771 -0.171 RESID 143 (E): H 7.860 7.860 7.693 0.167 RESID 144 (D): N 121.000 121.000 121.177 -0.177 RESID 144 (D): HA 4.650 4.650 4.366 0.284 RESID 144 (D): C 179.500 179.500 178.306 1.194 RESID 144 (D): CA 57.500 57.500 58.046 -0.546 RESID 144 (D): CB 41.100 41.100 40.615 0.485 RESID 144 (D): H 8.840 8.840 8.207 0.633 RESID 145 (R): N 121.400 121.400 118.453 2.947 RESID 145 (R): HA 4.130 4.130 4.217 -0.087 RESID 145 (R): C 178.700 178.700 179.085 -0.385 RESID 145 (R): CA 59.500 59.500 59.397 0.103 RESID 145 (R): CB 29.600 29.600 29.999 -0.399 RESID 145 (R): H 8.510 8.510 8.293 0.217 RESID 146 (R): N 119.400 119.400 118.917 0.483 RESID 146 (R): HA 4.110 4.110 4.190 -0.080 RESID 146 (R): C 178.400 178.400 178.134 0.266 RESID 146 (R): CA 59.400 59.400 58.425 0.975 RESID 146 (R): CB 30.200 30.200 29.293 0.907 RESID 146 (R): H 7.680 7.680 7.830 -0.150 RESID 147 (A): N 120.300 120.300 123.393 -3.093 RESID 147 (A): HA 4.310 4.310 4.162 0.148 RESID 147 (A): C 179.500 179.500 179.437 0.063 RESID 147 (A): CA 54.100 54.100 54.768 -0.668 RESID 147 (A): CB 19.100 19.100 18.536 0.564 RESID 147 (A): H 7.840 7.840 8.058 -0.218 RESID 148 (F): N 119.900 119.900 117.536 2.364 RESID 148 (F): HA 4.390 4.390 4.843 -0.453 RESID 148 (F): C 176.900 176.900 177.420 -0.520 RESID 148 (F): CA 60.500 60.500 58.234 2.266 RESID 148 (F): CB 39.700 39.700 38.279 1.421 RESID 148 (F): H 8.210 8.210 8.365 -0.155 RESID 149 (Q): N 118.500 118.500 119.255 -0.755 RESID 149 (Q): HA 4.130 4.130 3.328 0.802 RESID 149 (Q): C 176.400 176.400 177.180 -0.780 RESID 149 (Q): CA 56.900 56.900 58.269 -1.369 RESID 149 (Q): CB 28.900 28.900 28.696 0.204 RESID 149 (Q): H 7.960 7.960 7.368 0.592 RESID 150 (M): N 118.000 118.000 113.811 4.189 RESID 150 (M): HA 4.360 4.360 4.423 -0.063 RESID 150 (M): C 176.300 176.300 176.014 0.286 RESID 150 (M): CA 56.000 56.000 56.284 -0.284 RESID 150 (M): CB 32.800 32.800 34.995 -2.195 RESID 150 (M): H 7.760 7.760 7.565 0.195 RESID 151 (L): N 121.200 121.200 121.224 -0.024 RESID 151 (L): HA 4.270 4.270 4.502 -0.232 RESID 151 (L): C 177.100 177.100 175.830 1.270 RESID 151 (L): CA 55.400 55.400 53.638 1.762 RESID 151 (L): CB 42.300 42.300 42.165 0.135 RESID 151 (L): H 7.690 7.690 8.212 -0.522 RESID 152 (R): N 121.800 121.800 125.221 -3.421 RESID 152 (R): HA 4.240 4.240 4.080 0.160 RESID 152 (R): C 176.000 176.000 176.946 -0.946 RESID 152 (R): CA 56.200 56.200 57.882 -1.682 RESID 152 (R): CB 30.900 30.900 29.588 1.312 RESID 152 (R): H 8.120 8.120 8.847 -0.727 RESID 153 (R): N 123.100 123.100 122.327 0.773 RESID 153 (R): HA 4.360 4.360 3.864 0.496 RESID 153 (R): C 174.900 174.900 175.043 -0.143 RESID 153 (R): CA 56.000 56.000 58.721 -2.721 RESID 153 (R): CB 31.000 31.000 29.340 1.660 RESID 153 (R): H 8.380 8.380 8.951 -0.571 N HA C CA CB H RESID 3 (N): 0.080 0.101 0.718 0.339 1.239 -0.736 RESID 4 (L): -1.282 -0.024 -0.244 -0.336 0.284 0.058 RESID 5 (K): 1.491 -0.083 -0.248 1.085 0.553 -0.274 RESID 6 (H): -1.433 -0.101 0.529 0.642 0.666 -0.004 RESID 7 (I): -1.244 -0.003 -1.118 0.154 0.719 -0.489 RESID 8 (I): 0.908 0.093 -0.022 0.012 1.022 -0.454 RESID 9 (T): 0.926 -0.103 -0.127 0.671 -0.078 0.605 RESID 10 (L): 0.759 -0.062 0.501 1.070 1.151 0.207 RESID 11 (G): 0.730 ----- -1.539 0.394 ----- 0.187 RESID 12 (Q): -0.123 -0.360 0.948 1.729 -0.462 0.536 RESID 13 (V): 0.803 0.002 0.578 0.303 0.697 0.424 RESID 14 (I): 2.022 -0.241 -0.603 0.626 0.716 -0.086 RESID 15 (H): 0.623 -0.535 -0.869 2.286 -0.223 0.678 RESID 16 (K): -1.305 -0.038 0.348 0.383 0.344 -0.347 RESID 17 (R): -1.247 -0.107 3.265 0.219 0.005 -0.539 RESID 18 (C): 3.887 -0.484 -0.016 6.287 -0.001 1.005 RESID 19 (E): -3.067 -0.282 -0.175 -0.835 0.406 -0.148 RESID 20 (E): 1.794 -0.175 0.217 0.271 0.862 -0.270 RESID 21 (M): 0.163 -0.117 0.863 0.909 0.726 -0.378 RESID 22 (K): -4.902 -0.285 -0.755 -0.363 0.547 -0.002 RESID 23 (Y): -1.405 0.300 -1.241 -1.838 0.668 -0.441 RESID 24 (C): -3.556 -0.440 -1.226 0.899 -0.412 -0.271 RESID 25 (K): -3.002 -0.377 1.788 1.884 1.077 -0.564 RESID 26 (K): 0.559 0.069 2.032 -0.804 -1.106 2.283 RESID 27 (Q): 1.846 -0.293 1.686 -0.077 3.322 1.839 RESID 28 (C): 0.025 0.419 0.075 -0.612 -0.950 0.245 RESID 29 (R): -0.474 -0.093 0.506 0.664 0.449 0.166 RESID 30 (R): 0.174 -0.132 -0.298 -1.311 -0.888 0.415 RESID 31 (L): -0.367 0.559 0.392 0.423 -0.042 -0.209 RESID 32 (G): 0.355 ----- -0.283 1.260 ----- 0.088 RESID 33 (H): -1.830 0.062 1.300 -0.357 0.514 0.173 RESID 34 (R): 3.232 -0.160 1.101 0.290 0.214 0.084 RESID 35 (V): -2.086 -0.111 -0.790 1.649 0.156 0.617 RESID 36 (L): -1.799 0.138 0.749 0.130 0.547 -0.919 RESID 37 (G): 0.002 ----- 0.341 0.107 ----- 0.221 RESID 38 (L): 0.342 -0.158 -1.129 0.571 -0.835 0.148 RESID 39 (I): -7.907 0.182 0.934 -1.011 0.526 0.190 RESID 40 (K): 0.323 -0.005 ----- 1.100 0.068 -0.787 RESID 41 (P): ----- 0.126 -0.686 -0.300 0.197 ----- RESID 42 (L): -2.666 0.036 0.066 -0.670 -0.790 -0.772 RESID 43 (E): 0.413 -0.031 0.331 0.136 0.862 0.171 RESID 44 (M): 0.363 0.085 0.218 -0.477 -0.290 -0.111 RESID 45 (L): 1.207 -0.168 -1.782 -1.628 -0.494 -0.231 RESID 46 (Q): -0.502 -0.075 -1.053 -0.918 1.257 -0.669 RESID 47 (D): 0.042 0.047 -0.853 -0.842 0.303 0.091 RESID 48 (Q): 2.337 -0.168 0.105 0.603 -0.127 0.412 RESID 49 (G): -1.173 ----- 0.314 1.164 ----- 0.402 RESID 50 (K): -2.260 0.012 -0.517 0.092 0.607 -0.309 RESID 51 (R): -1.467 0.432 1.787 -1.204 0.723 -0.350 RESID 52 (S): 2.320 0.056 0.426 -0.191 0.899 -0.297 RESID 53 (V): -2.759 0.185 ----- -0.670 -0.045 -0.006 RESID 54 (P): ----- -0.064 0.408 0.231 2.386 ----- RESID 55 (S): 1.642 0.055 -0.734 0.562 -0.616 1.036 RESID 56 (E): -0.002 0.085 0.834 -0.012 -0.500 0.036 RESID 57 (K): 0.787 -0.140 0.909 0.538 1.253 -0.391 RESID 58 (L): 1.376 -0.032 -0.409 0.076 -0.835 0.584 RESID 59 (T): 4.816 -0.330 0.156 1.066 -0.034 0.320 RESID 60 (T): 0.712 -0.079 0.399 0.393 -0.226 0.883 RESID 61 (A): -0.282 0.005 0.294 0.518 0.428 0.211 RESID 62 (M): 0.816 -0.112 -0.403 -0.144 0.327 0.095 RESID 63 (N): 0.906 0.038 1.091 -0.271 -0.625 -0.308 RESID 64 (R): 2.093 0.008 0.388 0.623 0.812 0.410 RESID 65 (F): 0.768 0.180 -0.584 0.927 0.439 -0.338 RESID 66 (K): 0.383 -0.148 -1.109 1.157 0.184 -0.214 RESID 67 (A): -2.631 0.010 0.829 0.304 -0.369 -0.159 RESID 68 (A): 0.685 0.150 0.149 0.401 -0.743 -0.674 RESID 69 (L): -0.591 0.026 0.337 -0.747 -0.170 -0.104 RESID 70 (E): 1.859 0.157 1.248 0.163 0.054 0.887 RESID 71 (E): 2.933 -0.007 1.070 -0.103 0.387 0.617 RESID 72 (A): 0.829 -0.156 -1.463 0.410 -0.725 0.726 RESID 73 (N): -1.173 0.069 -0.310 0.665 0.632 -0.199 RESID 74 (G): -2.377 ----- 1.327 0.242 ----- -0.235 RESID 75 (E): 0.734 0.271 -0.622 -0.256 0.942 -0.445 RESID 76 (I): 0.629 -0.127 0.065 0.320 -0.095 -0.110 RESID 77 (E): -1.316 -0.029 1.778 0.226 -0.361 0.109 RESID 78 (K): 3.176 -0.175 0.839 2.115 0.425 -0.654 RESID 79 (F): -0.337 0.113 -2.174 0.329 -2.894 0.650 RESID 80 (S): -1.775 0.304 -1.189 -0.227 0.154 0.329 RESID 81 (N): -1.318 0.312 ----- -0.811 1.135 -0.620 RESID 82 (R): 1.238 0.661 0.127 1.248 1.300 0.601 RESID 83 (S): -0.150 -0.284 0.710 0.639 -0.812 0.329 RESID 84 (N): -0.624 -0.063 1.643 -0.269 -0.948 -0.242 RESID 85 (I): 0.331 -0.358 -0.803 -0.230 0.270 -0.167 RESID 86 (C): 0.972 0.230 1.401 1.304 0.466 0.367 RESID 87 (R): 0.336 -0.245 0.052 0.981 0.868 0.243 RESID 88 (F): -1.624 -0.277 0.598 1.552 0.445 -0.343 RESID 89 (L): -1.888 0.603 -0.081 -0.275 0.989 0.465 RESID 90 (T): -0.792 -0.097 -1.580 -0.091 0.480 0.206 RESID 91 (A): 0.091 0.036 -0.144 0.357 0.731 -0.392 RESID 92 (S): 0.156 -0.055 ----- -0.780 1.998 -0.466 RESID 93 (Q): 2.043 -0.007 0.306 -1.215 -0.521 0.358 RESID 94 (D): 1.515 -0.199 ----- -0.237 0.152 -0.611 RESID 95 (K): -1.718 ----- ----- ----- ----- -0.377 RESID 96 (I): ----- -0.134 0.156 0.813 -1.846 ----- RESID 97 (L): 3.633 -0.320 -0.166 -0.860 1.059 -0.485 RESID 98 (F): 1.108 0.228 0.123 1.048 -0.222 0.353 RESID 99 (K): -4.440 -0.060 1.008 1.879 1.201 -0.478 RESID 100 (D): -1.453 0.220 0.567 0.433 0.788 -0.146 RESID 101 (V): 2.747 0.079 -0.864 -0.980 0.391 0.293 RESID 102 (N): 3.910 -0.313 0.575 -0.086 0.043 0.691 RESID 103 (R): 0.628 0.036 -0.406 -0.413 -0.629 -0.349 RESID 104 (K): -0.745 -0.004 0.394 0.773 0.013 -0.314 RESID 105 (L): -2.381 -0.111 -0.247 0.171 0.498 0.373 RESID 106 (S): -2.612 -0.604 0.925 -0.768 -0.120 0.062 RESID 107 (D): 0.460 -0.011 1.086 0.749 -0.167 0.681 RESID 108 (V): 0.015 0.305 1.086 -0.570 0.023 0.638 RESID 109 (W): 0.454 0.331 0.484 0.271 0.228 0.964 RESID 110 (K): 0.578 -0.089 -1.105 0.633 0.139 0.476 RESID 111 (E): -1.676 -0.056 -0.429 0.244 0.508 -0.815 RESID 112 (L): -2.213 -0.435 0.049 0.578 0.165 0.292 RESID 113 (S): -2.117 -0.203 0.126 0.436 -0.002 0.624 RESID 114 (L): 0.563 -0.122 0.961 0.283 0.471 -0.275 RESID 115 (L): -0.140 0.163 0.508 0.383 1.630 0.148 RESID 116 (L): -1.417 -0.053 0.071 -0.466 -0.300 0.410 RESID 117 (Q): 1.810 0.027 -0.213 -0.158 0.232 -0.207 RESID 118 (V): -1.594 0.028 -0.128 0.127 1.220 1.089 RESID 119 (E): -1.679 0.255 -0.989 -0.542 1.170 0.293 RESID 120 (Q): -3.199 0.115 -1.486 -1.269 -1.255 -0.668 RESID 121 (R): -1.359 -0.039 -0.049 -0.598 0.269 -0.281 RESID 122 (M): 2.574 -0.221 ----- 0.293 2.053 0.291 RESID 123 (P): ----- 0.007 0.513 -0.726 -0.376 ----- RESID 124 (V): -1.667 -0.300 0.841 0.732 -1.429 -0.106 RESID 125 (S): 2.642 -0.147 ----- -0.254 -0.330 0.129 RESID 126 (P): ----- 0.024 1.085 0.243 2.219 ----- RESID 127 (I): 0.413 0.027 -0.763 -0.367 3.337 -0.793 RESID 128 (S): 2.428 0.286 -1.333 -3.058 0.260 -0.657 RESID 129 (Q): 4.530 -0.051 -0.713 -0.316 0.189 0.236 RESID 130 (G): 2.869 ----- 1.220 0.240 ----- -0.151 RESID 131 (A): 1.352 1.317 1.175 1.526 0.396 0.046 RESID 132 (S): -0.745 0.259 -0.249 -0.927 1.535 0.421 RESID 133 (W): -0.881 0.187 0.681 -0.160 1.784 1.188 RESID 134 (A): 0.273 0.371 0.973 0.643 0.083 -0.131 RESID 135 (Q): 1.448 -0.216 1.058 0.612 0.076 -0.338 RESID 136 (E): 1.078 -0.356 -0.724 0.215 0.412 0.052 RESID 137 (D): -2.478 0.023 -0.448 -0.399 -0.677 0.012 RESID 138 (Q): -1.289 -0.184 0.106 0.355 0.230 -0.122 RESID 139 (Q): 0.132 0.074 0.130 0.016 0.264 -0.235 RESID 140 (D): 3.369 -0.621 -0.156 0.774 -0.508 0.976 RESID 141 (A): -3.387 0.053 1.766 0.236 0.868 0.647 RESID 142 (D): 0.820 0.069 -0.153 0.019 0.721 -0.904 RESID 143 (E): 0.983 -0.094 1.281 0.907 -0.171 0.167 RESID 144 (D): -0.177 0.284 1.194 -0.546 0.485 0.633 RESID 145 (R): 2.947 -0.087 -0.385 0.103 -0.399 0.217 RESID 146 (R): 0.483 -0.080 0.266 0.975 0.907 -0.150 RESID 147 (A): -3.093 0.148 0.063 -0.668 0.564 -0.218 RESID 148 (F): 2.364 -0.453 -0.520 2.266 1.421 -0.155 RESID 149 (Q): -0.755 0.802 -0.780 -1.369 0.204 0.592 RESID 150 (M): 4.189 -0.063 0.286 -0.284 -2.195 0.195 RESID 151 (L): -0.024 -0.232 1.270 1.762 0.135 -0.522 RESID 152 (R): -3.421 0.160 -0.946 -1.682 1.312 -0.727 RESID 153 (R): 0.773 0.496 -0.143 -2.721 1.660 -0.571 DATA CS_STAT_INFO N RMS: 1.982 ppm Count: 147 Average Difference: 0.018 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 157 Average Difference: 0.007 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 144 Average Difference: -0.143 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 151 Average Difference: -0.176 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 145 Average Difference: -0.290 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 147 Average Difference: -0.046 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.418 -0.418 RESID 2 (E): HA 3.980 3.980 4.022 -0.042 RESID 2 (E): C 178.400 178.400 177.643 0.757 RESID 2 (E): CA 59.400 59.400 59.444 -0.044 RESID 2 (E): CB 29.200 29.200 29.244 -0.044 RESID 2 (E): H 8.140 8.140 8.876 -0.736 RESID 3 (N): N 117.300 117.300 115.128 2.172 RESID 3 (N): HA 4.640 4.640 4.690 -0.050 RESID 3 (N): C 177.900 177.900 176.724 1.176 RESID 3 (N): CA 55.800 55.800 54.741 1.059 RESID 3 (N): CB 39.000 39.000 38.172 0.828 RESID 3 (N): H 7.960 7.960 8.660 -0.700 RESID 4 (L): N 119.700 119.700 122.409 -2.709 RESID 4 (L): HA 4.030 4.030 3.996 0.034 RESID 4 (L): C 177.900 177.900 178.366 -0.466 RESID 4 (L): CA 58.400 58.400 58.595 -0.195 RESID 4 (L): CB 42.000 42.000 41.786 0.214 RESID 4 (L): H 8.450 8.450 8.077 0.373 RESID 5 (K): N 118.200 118.200 115.743 2.457 RESID 5 (K): HA 3.940 3.940 4.077 -0.137 RESID 5 (K): C 179.200 179.200 179.134 0.066 RESID 5 (K): CA 60.000 60.000 58.237 1.763 RESID 5 (K): CB 31.900 31.900 31.550 0.350 RESID 5 (K): H 7.940 7.940 7.849 0.091 RESID 6 (H): N 118.400 118.400 119.505 -1.105 RESID 6 (H): HA 4.420 4.420 4.489 -0.069 RESID 6 (H): C 178.200 178.200 177.663 0.537 RESID 6 (H): CA 59.100 59.100 59.046 0.054 RESID 6 (H): CB 30.900 30.900 30.282 0.618 RESID 6 (H): H 7.710 7.710 7.742 -0.032 RESID 7 (I): N 120.300 120.300 121.298 -0.998 RESID 7 (I): HA 3.440 3.440 3.501 -0.061 RESID 7 (I): C 176.500 176.500 177.449 -0.949 RESID 7 (I): CA 66.000 66.000 65.517 0.483 RESID 7 (I): CB 38.700 38.700 38.020 0.680 RESID 7 (I): H 7.950 7.950 8.295 -0.345 RESID 8 (I): N 120.200 120.200 119.706 0.494 RESID 8 (I): HA 3.580 3.580 3.436 0.144 RESID 8 (I): C 178.000 178.000 177.843 0.157 RESID 8 (I): CA 65.800 65.800 66.024 -0.224 RESID 8 (I): CB 38.600 38.600 37.569 1.031 RESID 8 (I): H 8.450 8.450 8.891 -0.441 RESID 9 (T): N 115.400 115.400 114.604 0.796 RESID 9 (T): HA 3.880 3.880 3.921 -0.041 RESID 9 (T): C 176.300 176.300 176.566 -0.266 RESID 9 (T): CA 66.900 66.900 66.341 0.559 RESID 9 (T): CB 68.800 68.800 68.837 -0.036 RESID 9 (T): H 8.120 8.120 7.430 0.690 RESID 10 (L): N 122.100 122.100 121.625 0.475 RESID 10 (L): HA 4.050 4.050 4.088 -0.038 RESID 10 (L): C 178.800 178.800 178.260 0.540 RESID 10 (L): CA 57.900 57.900 56.728 1.172 RESID 10 (L): CB 42.300 42.300 41.238 1.062 RESID 10 (L): H 7.950 7.950 7.492 0.458 RESID 11 (G): N 105.800 105.800 105.206 0.594 RESID 11 (G): C 174.700 174.700 176.185 -1.485 RESID 11 (G): CA 47.500 47.500 47.084 0.416 RESID 11 (G): H 8.660 8.660 8.532 0.128 RESID 12 (Q): N 119.600 119.600 119.982 -0.382 RESID 12 (Q): HA 3.990 3.990 4.300 -0.310 RESID 12 (Q): C 179.600 179.600 178.636 0.964 RESID 12 (Q): CA 59.300 59.300 57.586 1.714 RESID 12 (Q): CB 27.900 27.900 28.475 -0.575 RESID 12 (Q): H 8.050 8.050 7.443 0.607 RESID 13 (V): N 122.600 122.600 122.144 0.456 RESID 13 (V): HA 3.670 3.670 3.492 0.178 RESID 13 (V): C 178.500 178.500 177.874 0.626 RESID 13 (V): CA 66.700 66.700 67.047 -0.348 RESID 13 (V): CB 31.900 31.900 31.662 0.238 RESID 13 (V): H 8.300 8.300 7.868 0.432 RESID 14 (I): N 121.000 121.000 118.857 2.143 RESID 14 (I): HA 3.470 3.470 3.505 -0.035 RESID 14 (I): C 177.700 177.700 177.763 -0.063 RESID 14 (I): CA 65.800 65.800 65.246 0.554 RESID 14 (I): CB 38.400 38.400 37.677 0.723 RESID 14 (I): H 8.480 8.480 8.511 -0.031 RESID 15 (H): N 118.900 118.900 118.275 0.625 RESID 15 (H): HA 3.900 3.900 4.377 -0.477 RESID 15 (H): C 176.200 176.200 177.042 -0.842 RESID 15 (H): CA 61.300 61.300 59.034 2.266 RESID 15 (H): CB 30.000 30.000 30.155 -0.155 RESID 15 (H): H 8.250 8.250 7.554 0.696 RESID 16 (K): N 118.500 118.500 119.980 -1.480 RESID 16 (K): HA 3.670 3.670 3.690 -0.020 RESID 16 (K): C 179.200 179.200 178.844 0.356 RESID 16 (K): CA 59.500 59.500 59.163 0.337 RESID 16 (K): CB 32.500 32.500 32.118 0.382 RESID 16 (K): H 7.820 7.820 8.189 -0.369 RESID 17 (R): N 117.600 117.600 119.042 -1.442 RESID 17 (R): HA 3.960 3.960 4.154 -0.194 RESID 17 (R): C 180.600 180.600 178.267 2.333 RESID 17 (R): CA 59.200 59.200 59.402 -0.202 RESID 17 (R): CB 30.500 30.500 30.268 0.232 RESID 17 (R): H 8.330 8.330 8.858 -0.528 RESID 18 (C): N 118.100 118.100 116.003 2.097 RESID 18 (C): HA 3.890 3.890 4.292 -0.402 RESID 18 (C): C 177.300 177.300 177.326 -0.026 RESID 18 (C): CA 65.900 65.900 61.137 4.763 RESID 18 (C): CB 27.600 27.600 26.762 0.838 RESID 18 (C): H 8.550 8.550 7.631 0.919 RESID 19 (E): N 117.900 117.900 120.694 -2.794 RESID 19 (E): HA 3.810 3.810 4.022 -0.212 RESID 19 (E): C 177.100 177.100 177.487 -0.387 RESID 19 (E): CA 58.300 58.300 58.989 -0.689 RESID 19 (E): CB 30.000 30.000 29.526 0.474 RESID 19 (E): H 7.540 7.540 7.703 -0.163 RESID 20 (E): N 115.400 115.400 113.327 2.073 RESID 20 (E): HA 4.220 4.220 4.313 -0.093 RESID 20 (E): C 177.100 177.100 177.143 -0.043 RESID 20 (E): CA 55.900 55.900 55.900 0.000 RESID 20 (E): CB 30.600 30.600 29.915 0.685 RESID 20 (E): H 7.190 7.190 7.482 -0.292 RESID 21 (M): N 120.500 120.500 120.617 -0.117 RESID 21 (M): HA 4.260 4.260 4.321 -0.061 RESID 21 (M): C 177.800 177.800 176.539 1.261 RESID 21 (M): CA 56.400 56.400 55.736 0.664 RESID 21 (M): CB 33.300 33.300 32.683 0.617 RESID 21 (M): H 6.940 6.940 7.429 -0.489 RESID 22 (K): N 120.500 120.500 123.269 -2.769 RESID 22 (K): HA 3.950 3.950 4.378 -0.428 RESID 22 (K): C 175.400 175.400 176.101 -0.701 RESID 22 (K): CA 57.000 57.000 56.008 0.992 RESID 22 (K): CB 33.600 33.600 33.508 0.092 RESID 22 (K): H 8.760 8.760 8.792 -0.032 RESID 23 (Y): N 115.500 115.500 118.484 -2.984 RESID 23 (Y): HA 4.910 4.910 4.593 0.317 RESID 23 (Y): C 173.700 173.700 175.314 -1.614 RESID 23 (Y): CA 55.000 55.000 58.044 -3.044 RESID 23 (Y): CB 41.900 41.900 40.634 1.266 RESID 23 (Y): H 7.260 7.260 7.891 -0.631 RESID 24 (C): N 113.600 113.600 119.440 -5.840 RESID 24 (C): HA 3.700 3.700 4.065 -0.365 RESID 24 (C): C 174.700 174.700 176.010 -1.310 RESID 24 (C): CA 60.400 60.400 59.052 1.348 RESID 24 (C): CB 26.100 26.100 25.726 0.374 RESID 24 (C): H 8.720 8.720 9.154 -0.434 RESID 25 (K): N 115.800 115.800 119.279 -3.479 RESID 25 (K): HA 3.580 3.580 3.903 -0.323 RESID 25 (K): C 179.800 179.800 178.568 1.232 RESID 25 (K): CA 60.700 60.700 59.557 1.143 RESID 25 (K): CB 33.300 33.300 32.454 0.846 RESID 25 (K): H 8.050 8.050 8.577 -0.527 RESID 26 (K): N 121.000 121.000 118.972 2.028 RESID 26 (K): HA 3.990 3.990 3.931 0.059 RESID 26 (K): C 181.300 181.300 179.289 2.011 RESID 26 (K): CA 59.000 59.000 59.685 -0.685 RESID 26 (K): CB 30.400 30.400 31.799 -1.399 RESID 26 (K): H 10.600 10.600 8.470 2.130 RESID 27 (Q): N 120.500 120.500 117.967 2.533 RESID 27 (Q): HA 3.970 3.970 4.577 -0.607 RESID 27 (Q): C 180.200 180.200 178.602 1.598 RESID 27 (Q): CA 59.300 59.300 59.095 0.205 RESID 27 (Q): CB 32.100 32.100 28.942 3.158 RESID 27 (Q): H 9.890 9.890 7.791 2.099 RESID 28 (C): N 118.800 118.800 119.185 -0.385 RESID 28 (C): HA 4.210 4.210 3.796 0.414 RESID 28 (C): C 176.200 176.200 176.628 -0.428 RESID 28 (C): CA 64.300 64.300 63.789 0.511 RESID 28 (C): CB 26.800 26.800 26.587 0.213 RESID 28 (C): H 8.550 8.550 8.279 0.271 RESID 29 (R): N 119.300 119.300 119.651 -0.351 RESID 29 (R): HA 3.870 3.870 3.883 -0.013 RESID 29 (R): C 178.900 178.900 178.771 0.129 RESID 29 (R): CA 59.300 59.300 59.617 -0.317 RESID 29 (R): CB 29.200 29.200 30.111 -0.911 RESID 29 (R): H 8.700 8.700 8.491 0.209 RESID 30 (R): N 119.700 119.700 118.828 0.872 RESID 30 (R): HA 3.890 3.890 3.999 -0.109 RESID 30 (R): C 178.000 178.000 178.421 -0.421 RESID 30 (R): CA 58.200 58.200 59.239 -1.040 RESID 30 (R): CB 29.100 29.100 29.602 -0.502 RESID 30 (R): H 7.810 7.810 7.549 0.261 RESID 31 (L): N 120.600 120.600 119.017 1.583 RESID 31 (L): HA 4.040 4.040 3.540 0.500 RESID 31 (L): C 178.400 178.400 178.059 0.341 RESID 31 (L): CA 58.300 58.300 57.686 0.614 RESID 31 (L): CB 40.200 40.200 40.241 -0.041 RESID 31 (L): H 7.310 7.310 7.901 -0.591 RESID 32 (G): N 105.200 105.200 105.010 0.190 RESID 32 (G): C 175.600 175.600 175.939 -0.339 RESID 32 (G): CA 48.400 48.400 46.826 1.574 RESID 32 (G): H 7.960 7.960 7.522 0.438 RESID 33 (H): N 120.500 120.500 122.928 -2.428 RESID 33 (H): HA 4.230 4.230 4.263 -0.033 RESID 33 (H): C 179.400 179.400 177.740 1.660 RESID 33 (H): CA 59.600 59.600 60.516 -0.916 RESID 33 (H): CB 30.600 30.600 30.163 0.437 RESID 33 (H): H 8.340 8.340 8.110 0.230 RESID 34 (R): N 121.900 121.900 118.018 3.882 RESID 34 (R): HA 3.870 3.870 4.051 -0.181 RESID 34 (R): C 179.600 179.600 178.462 1.138 RESID 34 (R): CA 59.500 59.500 57.410 2.090 RESID 34 (R): CB 30.100 30.100 28.633 1.467 RESID 34 (R): H 8.680 8.680 8.755 -0.075 RESID 35 (V): N 118.500 118.500 120.375 -1.875 RESID 35 (V): HA 3.410 3.410 3.582 -0.172 RESID 35 (V): C 177.600 177.600 178.064 -0.464 RESID 35 (V): CA 67.800 67.800 65.949 1.851 RESID 35 (V): CB 31.300 31.300 31.098 0.202 RESID 35 (V): H 8.500 8.500 7.422 1.078 RESID 36 (L): N 118.300 118.300 119.472 -1.172 RESID 36 (L): HA 3.900 3.900 3.752 0.148 RESID 36 (L): C 179.600 179.600 179.259 0.341 RESID 36 (L): CA 58.000 58.000 57.801 0.199 RESID 36 (L): CB 41.400 41.400 40.917 0.483 RESID 36 (L): H 7.890 7.890 8.643 -0.753 RESID 37 (G): N 104.900 104.900 105.058 -0.158 RESID 37 (G): C 175.700 175.700 175.284 0.416 RESID 37 (G): CA 46.700 46.700 46.795 -0.095 RESID 37 (G): H 7.760 7.760 7.714 0.046 RESID 38 (L): N 120.500 120.500 119.808 0.692 RESID 38 (L): HA 3.590 3.590 3.685 -0.095 RESID 38 (L): C 176.900 176.900 178.090 -1.190 RESID 38 (L): CA 56.500 56.500 56.240 0.260 RESID 38 (L): CB 41.600 41.600 42.255 -0.655 RESID 38 (L): H 7.720 7.720 7.420 0.300 RESID 39 (I): N 108.700 108.700 116.342 -7.642 RESID 39 (I): HA 4.190 4.190 3.982 0.208 RESID 39 (I): C 178.100 178.100 177.032 1.068 RESID 39 (I): CA 62.700 62.700 63.629 -0.929 RESID 39 (I): CB 38.500 38.500 38.104 0.396 RESID 39 (I): H 7.540 7.540 7.578 -0.038 RESID 40 (K): N 122.800 122.800 122.395 0.405 RESID 40 (K): HA 4.430 4.430 4.137 0.293 RESID 40 (K): CA 60.700 60.700 59.849 0.851 RESID 40 (K): CB 29.400 29.400 29.406 -0.006 RESID 40 (K): H 7.600 7.600 8.367 -0.767 RESID 41 (P): HA 4.430 4.430 4.322 0.108 RESID 41 (P): C 178.700 178.700 179.259 -0.559 RESID 41 (P): CA 65.500 65.500 65.372 0.128 RESID 41 (P): CB 31.600 31.600 31.219 0.381 RESID 42 (L): N 114.400 114.400 119.474 -5.074 RESID 42 (L): HA 4.060 4.060 4.002 0.058 RESID 42 (L): C 178.800 178.800 179.033 -0.233 RESID 42 (L): CA 57.100 57.100 57.706 -0.606 RESID 42 (L): CB 40.300 40.300 41.031 -0.730 RESID 42 (L): H 7.200 7.200 7.678 -0.478 RESID 43 (E): N 119.200 119.200 118.502 0.698 RESID 43 (E): HA 3.920 3.920 3.960 -0.040 RESID 43 (E): C 179.100 179.100 178.986 0.114 RESID 43 (E): CA 59.500 59.500 59.518 -0.018 RESID 43 (E): CB 30.100 30.100 29.354 0.746 RESID 43 (E): H 8.120 8.120 8.028 0.092 RESID 44 (M): N 116.500 116.500 115.697 0.803 RESID 44 (M): HA 4.310 4.310 4.308 0.002 RESID 44 (M): C 177.900 177.900 177.801 0.099 RESID 44 (M): CA 57.600 57.600 57.508 0.092 RESID 44 (M): CB 32.500 32.500 32.893 -0.393 RESID 44 (M): H 7.600 7.600 7.647 -0.047 RESID 45 (L): N 119.900 119.900 119.222 0.678 RESID 45 (L): HA 4.150 4.150 4.231 -0.081 RESID 45 (L): C 178.000 178.000 178.297 -0.297 RESID 45 (L): CA 56.600 56.600 58.124 -1.524 RESID 45 (L): CB 42.000 42.000 42.668 -0.668 RESID 45 (L): H 7.620 7.620 7.934 -0.314 RESID 46 (Q): N 118.300 118.300 117.723 0.577 RESID 46 (Q): HA 4.020 4.020 4.177 -0.157 RESID 46 (Q): C 176.500 176.500 178.032 -1.532 RESID 46 (Q): CA 57.700 57.700 57.823 -0.123 RESID 46 (Q): CB 29.500 29.500 28.131 1.369 RESID 46 (Q): H 7.950 7.950 8.544 -0.594 RESID 47 (D): N 119.000 119.000 119.822 -0.822 RESID 47 (D): HA 4.570 4.570 4.374 0.196 RESID 47 (D): C 176.900 176.900 178.814 -1.914 RESID 47 (D): CA 55.300 55.300 56.665 -1.365 RESID 47 (D): CB 41.300 41.300 40.818 0.482 RESID 47 (D): H 7.890 7.890 7.701 0.189 RESID 48 (Q): N 119.500 119.500 116.823 2.677 RESID 48 (Q): HA 4.230 4.230 4.103 0.127 RESID 48 (Q): C 177.200 177.200 176.949 0.251 RESID 48 (Q): CA 56.700 56.700 57.295 -0.595 RESID 48 (Q): CB 29.300 29.300 29.334 -0.034 RESID 48 (Q): H 8.080 8.080 7.690 0.390 RESID 49 (G): N 108.100 108.100 105.925 2.175 RESID 49 (G): C 174.300 174.300 174.897 -0.597 RESID 49 (G): CA 46.000 46.000 45.492 0.508 RESID 49 (G): H 8.270 8.270 7.617 0.653 RESID 50 (K): N 120.200 120.200 119.402 0.798 RESID 50 (K): HA 4.320 4.320 4.090 0.230 RESID 50 (K): C 176.400 176.400 176.784 -0.384 RESID 50 (K): CA 56.500 56.500 58.089 -1.589 RESID 50 (K): CB 32.900 32.900 33.168 -0.268 RESID 50 (K): H 8.130 8.130 8.120 0.010 RESID 51 (R): N 121.300 121.300 114.771 6.529 RESID 51 (R): HA 4.460 4.460 4.449 0.011 RESID 51 (R): C 176.100 176.100 173.391 2.709 RESID 51 (R): CA 56.000 56.000 56.026 -0.026 RESID 51 (R): CB 31.200 31.200 31.755 -0.555 RESID 51 (R): H 8.260 8.260 7.598 0.662 RESID 52 (S): N 116.900 116.900 114.950 1.950 RESID 52 (S): HA 4.550 4.550 4.948 -0.398 RESID 52 (S): C 173.900 173.900 173.577 0.323 RESID 52 (S): CA 57.800 57.800 58.361 -0.561 RESID 52 (S): CB 64.300 64.300 64.602 -0.302 RESID 52 (S): H 8.150 8.150 8.617 -0.467 RESID 53 (V): N 124.300 124.300 124.597 -0.297 RESID 53 (V): HA 4.290 4.290 4.534 -0.244 RESID 53 (V): CA 60.400 60.400 58.529 1.871 RESID 53 (V): CB 32.500 32.500 33.202 -0.702 RESID 53 (V): H 8.420 8.420 8.374 0.046 RESID 54 (P): HA 4.490 4.490 4.449 0.041 RESID 54 (P): C 176.600 176.600 175.927 0.673 RESID 54 (P): CA 62.500 62.500 63.269 -0.769 RESID 54 (P): CB 32.600 32.600 30.987 1.613 RESID 55 (S): N 119.500 119.500 120.026 -0.526 RESID 55 (S): HA 4.370 4.370 4.566 -0.196 RESID 55 (S): C 175.500 175.500 175.787 -0.287 RESID 55 (S): CA 58.200 58.200 57.087 1.113 RESID 55 (S): CB 64.200 64.200 64.956 -0.756 RESID 55 (S): H 8.970 8.970 8.100 0.870 RESID 56 (E): N 123.000 123.000 125.067 -2.067 RESID 56 (E): HA 4.140 4.140 4.001 0.139 RESID 56 (E): C 179.300 179.300 178.333 0.967 RESID 56 (E): CA 59.700 59.700 59.980 -0.280 RESID 56 (E): CB 29.200 29.200 29.512 -0.312 RESID 56 (E): H 9.030 9.030 9.030 0.000 RESID 57 (K): N 118.900 118.900 117.991 0.909 RESID 57 (K): HA 4.000 4.000 4.036 -0.036 RESID 57 (K): C 179.400 179.400 178.419 0.981 RESID 57 (K): CA 59.600 59.600 59.289 0.311 RESID 57 (K): CB 32.700 32.700 32.361 0.339 RESID 57 (K): H 8.150 8.150 8.121 0.029 RESID 58 (L): N 122.800 122.800 120.576 2.224 RESID 58 (L): HA 4.100 4.100 4.070 0.030 RESID 58 (L): C 178.200 178.200 178.224 -0.024 RESID 58 (L): CA 58.300 58.300 58.240 0.059 RESID 58 (L): CB 40.500 40.500 41.554 -1.054 RESID 58 (L): H 8.420 8.420 7.968 0.452 RESID 59 (T): N 117.800 117.800 113.399 4.401 RESID 59 (T): HA 3.730 3.730 3.996 -0.266 RESID 59 (T): C 176.800 176.800 176.539 0.261 RESID 59 (T): CA 67.500 67.500 66.718 0.782 RESID 59 (T): CB 68.400 68.400 68.417 -0.017 RESID 59 (T): H 8.600 8.600 8.492 0.108 RESID 60 (T): N 118.300 118.300 117.572 0.728 RESID 60 (T): HA 3.980 3.980 4.011 -0.031 RESID 60 (T): C 176.400 176.400 175.822 0.578 RESID 60 (T): CA 66.900 66.900 66.806 0.094 RESID 60 (T): CB 68.400 68.400 68.668 -0.268 RESID 60 (T): H 8.390 8.390 7.694 0.696 RESID 61 (A): N 124.900 124.900 124.885 0.015 RESID 61 (A): HA 4.120 4.120 4.116 0.004 RESID 61 (A): C 180.000 180.000 179.595 0.405 RESID 61 (A): CA 55.800 55.800 55.332 0.468 RESID 61 (A): CB 18.800 18.800 18.403 0.397 RESID 61 (A): H 8.090 8.090 7.874 0.216 RESID 62 (M): N 118.300 118.300 117.170 1.130 RESID 62 (M): HA 4.110 4.110 4.278 -0.168 RESID 62 (M): C 178.300 178.300 178.802 -0.502 RESID 62 (M): CA 59.600 59.600 59.631 -0.031 RESID 62 (M): CB 32.500 32.500 32.210 0.290 RESID 62 (M): H 8.820 8.820 8.680 0.140 RESID 63 (N): N 119.500 119.500 119.124 0.376 RESID 63 (N): HA 4.580 4.580 4.538 0.042 RESID 63 (N): C 179.000 179.000 177.570 1.430 RESID 63 (N): CA 56.300 56.300 56.606 -0.306 RESID 63 (N): CB 37.700 37.700 38.512 -0.812 RESID 63 (N): H 8.320 8.320 8.611 -0.291 RESID 64 (R): N 122.500 122.500 118.963 3.537 RESID 64 (R): HA 4.190 4.190 4.079 0.111 RESID 64 (R): C 179.300 179.300 178.696 0.604 RESID 64 (R): CA 59.700 59.700 59.295 0.405 RESID 64 (R): CB 30.700 30.700 29.661 1.039 RESID 64 (R): H 8.560 8.560 8.462 0.098 RESID 65 (F): N 123.100 123.100 123.356 -0.256 RESID 65 (F): HA 4.470 4.470 4.386 0.084 RESID 65 (F): C 176.400 176.400 176.974 -0.574 RESID 65 (F): CA 60.600 60.600 59.110 1.490 RESID 65 (F): CB 39.400 39.400 39.199 0.201 RESID 65 (F): H 8.560 8.560 8.784 -0.224 RESID 66 (K): N 119.800 119.800 119.866 -0.066 RESID 66 (K): HA 3.620 3.620 3.751 -0.131 RESID 66 (K): C 177.600 177.600 178.825 -1.225 RESID 66 (K): CA 60.700 60.700 59.624 1.076 RESID 66 (K): CB 32.500 32.500 32.281 0.219 RESID 66 (K): H 8.610 8.610 8.689 -0.079 RESID 67 (A): N 119.000 119.000 121.455 -2.455 RESID 67 (A): HA 4.230 4.230 4.044 0.186 RESID 67 (A): C 180.400 180.400 179.005 1.395 RESID 67 (A): CA 55.000 55.000 54.758 0.242 RESID 67 (A): CB 18.000 18.000 18.590 -0.591 RESID 67 (A): H 8.000 8.000 8.485 -0.485 RESID 68 (A): N 122.200 122.200 122.034 0.166 RESID 68 (A): HA 4.190 4.190 4.065 0.125 RESID 68 (A): C 179.800 179.800 179.698 0.102 RESID 68 (A): CA 55.200 55.200 54.764 0.436 RESID 68 (A): CB 17.800 17.800 18.437 -0.637 RESID 68 (A): H 7.950 7.950 8.226 -0.276 RESID 69 (L): N 118.900 118.900 119.385 -0.485 RESID 69 (L): HA 3.850 3.850 3.830 0.020 RESID 69 (L): C 179.200 179.200 178.887 0.313 RESID 69 (L): CA 57.500 57.500 58.240 -0.740 RESID 69 (L): CB 41.400 41.400 41.593 -0.193 RESID 69 (L): H 8.020 8.020 8.294 -0.274 RESID 70 (E): N 120.500 120.500 118.863 1.637 RESID 70 (E): HA 3.940 3.940 3.813 0.127 RESID 70 (E): C 180.500 180.500 179.258 1.242 RESID 70 (E): CA 59.900 59.900 59.772 0.129 RESID 70 (E): CB 29.200 29.200 29.146 0.054 RESID 70 (E): H 8.590 8.590 7.798 0.792 RESID 71 (E): N 122.200 122.200 118.855 3.345 RESID 71 (E): HA 4.070 4.070 4.065 0.005 RESID 71 (E): C 179.600 179.600 178.725 0.875 RESID 71 (E): CA 59.400 59.400 59.589 -0.188 RESID 71 (E): CB 29.400 29.400 29.042 0.358 RESID 71 (E): H 8.300 8.300 7.703 0.597 RESID 72 (A): N 122.800 122.800 123.131 -0.331 RESID 72 (A): HA 3.890 3.890 4.068 -0.178 RESID 72 (A): C 178.500 178.500 179.658 -1.158 RESID 72 (A): CA 55.700 55.700 55.218 0.482 RESID 72 (A): CB 17.200 17.200 17.806 -0.606 RESID 72 (A): H 8.330 8.330 7.695 0.635 RESID 73 (N): N 115.700 115.700 117.221 -1.521 RESID 73 (N): HA 4.450 4.450 4.310 0.140 RESID 73 (N): C 177.600 177.600 177.753 -0.153 RESID 73 (N): CA 56.300 56.300 56.608 -0.308 RESID 73 (N): CB 38.900 38.900 38.440 0.460 RESID 73 (N): H 8.460 8.460 8.762 -0.302 RESID 74 (G): N 105.500 105.500 108.597 -3.097 RESID 74 (G): C 177.100 177.100 176.357 0.743 RESID 74 (G): CA 47.000 47.000 46.926 0.074 RESID 74 (G): H 8.070 8.070 8.556 -0.486 RESID 75 (E): N 123.500 123.500 122.814 0.686 RESID 75 (E): HA 4.110 4.110 3.809 0.301 RESID 75 (E): C 178.500 178.500 179.375 -0.875 RESID 75 (E): CA 58.700 58.700 59.315 -0.614 RESID 75 (E): CB 29.900 29.900 29.588 0.312 RESID 75 (E): H 8.110 8.110 8.449 -0.339 RESID 76 (I): N 120.300 120.300 118.275 2.025 RESID 76 (I): HA 3.820 3.820 3.893 -0.073 RESID 76 (I): C 178.300 178.300 177.027 1.273 RESID 76 (I): CA 65.500 65.500 64.948 0.551 RESID 76 (I): CB 37.900 37.900 38.057 -0.157 RESID 76 (I): H 8.330 8.330 8.518 -0.188 RESID 77 (E): N 119.400 119.400 118.908 0.492 RESID 77 (E): HA 3.920 3.920 4.024 -0.104 RESID 77 (E): C 180.200 180.200 179.065 1.135 RESID 77 (E): CA 59.700 59.700 58.963 0.737 RESID 77 (E): CB 29.300 29.300 29.846 -0.546 RESID 77 (E): H 7.860 7.860 7.908 -0.048 RESID 78 (K): N 121.600 121.600 119.337 2.263 RESID 78 (K): HA 3.900 3.900 4.067 -0.167 RESID 78 (K): C 179.200 179.200 178.327 0.873 RESID 78 (K): CA 59.900 59.900 57.431 2.469 RESID 78 (K): CB 32.300 32.300 32.257 0.043 RESID 78 (K): H 7.760 7.760 8.460 -0.700 RESID 79 (F): N 115.900 115.900 116.576 -0.676 RESID 79 (F): HA 4.680 4.680 4.688 -0.008 RESID 79 (F): C 174.100 174.100 175.852 -1.752 RESID 79 (F): CA 58.200 58.200 56.541 1.659 RESID 79 (F): CB 36.900 36.900 38.259 -1.359 RESID 79 (F): H 8.170 8.170 7.474 0.696 RESID 80 (S): N 113.300 113.300 114.379 -1.079 RESID 80 (S): HA 4.500 4.500 4.360 0.140 RESID 80 (S): C 173.700 173.700 174.454 -0.754 RESID 80 (S): CA 60.500 60.500 60.323 0.177 RESID 80 (S): CB 63.400 63.400 63.857 -0.457 RESID 80 (S): H 7.700 7.700 7.579 0.121 RESID 81 (N): N 119.500 119.500 118.262 1.238 RESID 81 (N): HA 4.970 4.970 4.646 0.324 RESID 81 (N): CA 52.100 52.100 52.054 0.046 RESID 81 (N): CB 40.300 40.300 40.331 -0.031 RESID 81 (N): H 7.290 7.290 7.633 -0.343 RESID 82 (R): N 127.400 127.400 123.757 3.643 RESID 82 (R): HA 3.590 3.590 3.541 0.049 RESID 82 (R): C 177.700 177.700 177.029 0.671 RESID 82 (R): CA 59.800 59.800 59.263 0.537 RESID 82 (R): CB 30.100 30.100 29.396 0.704 RESID 82 (R): H 9.050 9.050 8.493 0.557 RESID 83 (S): N 114.600 114.600 115.827 -1.227 RESID 83 (S): HA 3.930 3.930 4.123 -0.193 RESID 83 (S): C 177.100 177.100 176.690 0.410 RESID 83 (S): CA 62.200 62.200 61.558 0.642 RESID 83 (S): CB 62.000 62.000 62.351 -0.351 RESID 83 (S): H 8.390 8.390 8.448 -0.058 RESID 84 (N): N 119.700 119.700 119.885 -0.185 RESID 84 (N): HA 4.600 4.600 4.672 -0.072 RESID 84 (N): C 179.100 179.100 177.429 1.671 RESID 84 (N): CA 55.400 55.400 55.693 -0.293 RESID 84 (N): CB 37.600 37.600 38.608 -1.008 RESID 84 (N): H 7.980 7.980 7.494 0.486 RESID 85 (I): N 122.100 122.100 122.171 -0.071 RESID 85 (I): HA 3.820 3.820 4.042 -0.222 RESID 85 (I): C 176.900 176.900 177.761 -0.861 RESID 85 (I): CA 64.700 64.700 65.164 -0.464 RESID 85 (I): CB 37.400 37.400 36.966 0.434 RESID 85 (I): H 7.760 7.760 8.015 -0.255 RESID 86 (C): N 119.200 119.200 116.679 2.521 RESID 86 (C): HA 3.940 3.940 3.709 0.231 RESID 86 (C): C 177.400 177.400 177.020 0.380 RESID 86 (C): CA 63.800 63.800 62.947 0.853 RESID 86 (C): CB 26.900 26.900 26.107 0.793 RESID 86 (C): H 8.330 8.330 8.613 -0.283 RESID 87 (R): N 119.200 119.200 119.947 -0.747 RESID 87 (R): HA 4.020 4.020 4.276 -0.256 RESID 87 (R): C 178.500 178.500 178.743 -0.243 RESID 87 (R): CA 59.500 59.500 58.950 0.550 RESID 87 (R): CB 30.300 30.300 30.285 0.014 RESID 87 (R): H 7.900 7.900 7.391 0.509 RESID 88 (F): N 120.300 120.300 121.635 -1.335 RESID 88 (F): HA 4.220 4.220 4.379 -0.159 RESID 88 (F): C 177.200 177.200 176.472 0.728 RESID 88 (F): CA 61.500 61.500 60.502 0.998 RESID 88 (F): CB 39.800 39.800 38.747 1.053 RESID 88 (F): H 7.760 7.760 8.845 -1.085 RESID 89 (L): N 117.900 117.900 118.546 -0.646 RESID 89 (L): HA 3.640 3.640 3.203 0.437 RESID 89 (L): C 178.700 178.700 178.568 0.132 RESID 89 (L): CA 57.400 57.400 57.133 0.267 RESID 89 (L): CB 41.600 41.600 41.095 0.505 RESID 89 (L): H 8.590 8.590 7.971 0.619 RESID 90 (T): N 112.000 112.000 111.265 0.735 RESID 90 (T): HA 3.980 3.980 4.149 -0.169 RESID 90 (T): C 174.900 174.900 176.391 -1.491 RESID 90 (T): CA 65.200 65.200 64.861 0.339 RESID 90 (T): CB 69.300 69.300 69.401 -0.101 RESID 90 (T): H 7.690 7.690 7.499 0.191 RESID 91 (A): N 122.400 122.400 122.479 -0.079 RESID 91 (A): HA 4.270 4.270 4.416 -0.146 RESID 91 (A): C 177.500 177.500 176.828 0.672 RESID 91 (A): CA 53.000 53.000 52.491 0.509 RESID 91 (A): CB 20.000 20.000 20.019 -0.019 RESID 91 (A): H 7.220 7.220 7.960 -0.740 RESID 92 (S): N 112.900 112.900 112.648 0.252 RESID 92 (S): HA 4.130 4.130 4.223 -0.093 RESID 92 (S): CA 57.600 57.600 58.381 -0.781 RESID 92 (S): CB 64.000 64.000 61.136 2.864 RESID 92 (S): H 7.510 7.510 7.969 -0.459 RESID 93 (Q): N 125.700 125.700 121.847 3.853 RESID 93 (Q): HA 4.200 4.200 4.184 0.016 RESID 93 (Q): C 176.700 176.700 175.745 0.955 RESID 93 (Q): CA 57.700 57.700 58.607 -0.907 RESID 93 (Q): CB 29.000 29.000 29.298 -0.298 RESID 93 (Q): H 8.710 8.710 8.524 0.186 RESID 94 (D): N 116.400 116.400 116.291 0.109 RESID 94 (D): HA 4.560 4.560 4.869 -0.309 RESID 94 (D): CA 54.000 54.000 53.790 0.210 RESID 94 (D): CB 41.700 41.700 41.492 0.208 RESID 94 (D): H 7.800 7.800 8.666 -0.866 RESID 95 (K): N 114.300 114.300 115.564 -1.264 RESID 95 (K): H 8.290 8.290 8.765 -0.475 RESID 96 (I): HA 4.320 4.320 4.489 -0.169 RESID 96 (I): C 177.000 177.000 176.615 0.385 RESID 96 (I): CA 60.800 60.800 59.515 1.285 RESID 96 (I): CB 38.100 38.100 41.833 -3.733 RESID 97 (L): N 131.100 131.100 126.587 4.513 RESID 97 (L): HA 3.120 3.120 2.887 0.233 RESID 97 (L): C 177.200 177.200 176.543 0.657 RESID 97 (L): CA 58.000 58.000 57.602 0.398 RESID 97 (L): CB 42.900 42.900 42.052 0.848 RESID 97 (L): H 8.620 8.620 9.149 -0.529 RESID 98 (F): N 113.600 113.600 109.051 4.549 RESID 98 (F): HA 5.100 5.100 5.072 0.028 RESID 98 (F): C 175.400 175.400 175.111 0.289 RESID 98 (F): CA 55.700 55.700 54.075 1.625 RESID 98 (F): CB 37.600 37.600 38.061 -0.461 RESID 98 (F): H 8.450 8.450 7.711 0.739 RESID 99 (K): N 119.500 119.500 124.241 -4.741 RESID 99 (K): HA 3.880 3.880 3.908 -0.028 RESID 99 (K): C 178.900 178.900 177.998 0.902 RESID 99 (K): CA 61.100 61.100 59.810 1.290 RESID 99 (K): CB 33.500 33.500 31.910 1.590 RESID 99 (K): H 6.790 6.790 7.203 -0.413 RESID 100 (D): N 117.800 117.800 117.343 0.457 RESID 100 (D): HA 4.610 4.610 4.447 0.163 RESID 100 (D): C 179.000 179.000 178.361 0.639 RESID 100 (D): CA 57.800 57.800 57.253 0.547 RESID 100 (D): CB 40.400 40.400 40.322 0.078 RESID 100 (D): H 8.520 8.520 8.710 -0.190 RESID 101 (V): N 122.600 122.600 118.965 3.635 RESID 101 (V): HA 3.860 3.860 3.923 -0.063 RESID 101 (V): C 177.100 177.100 177.855 -0.755 RESID 101 (V): CA 65.700 65.700 66.315 -0.615 RESID 101 (V): CB 32.300 32.300 32.145 0.155 RESID 101 (V): H 8.210 8.210 7.252 0.958 RESID 102 (N): N 121.000 121.000 118.554 2.446 RESID 102 (N): HA 4.560 4.560 4.866 -0.306 RESID 102 (N): C 178.500 178.500 177.882 0.618 RESID 102 (N): CA 56.200 56.200 56.419 -0.219 RESID 102 (N): CB 37.900 37.900 37.791 0.109 RESID 102 (N): H 9.060 9.060 8.910 0.150 RESID 103 (R): N 120.700 120.700 119.096 1.604 RESID 103 (R): HA 4.160 4.160 4.305 -0.145 RESID 103 (R): C 177.900 177.900 177.887 0.013 RESID 103 (R): CA 59.100 59.100 58.181 0.919 RESID 103 (R): CB 29.900 29.900 30.487 -0.587 RESID 103 (R): H 7.640 7.640 8.385 -0.745 RESID 104 (K): N 119.700 119.700 120.907 -1.207 RESID 104 (K): HA 4.190 4.190 4.317 -0.127 RESID 104 (K): C 179.300 179.300 178.861 0.439 RESID 104 (K): CA 60.100 60.100 59.261 0.839 RESID 104 (K): CB 32.500 32.500 32.786 -0.286 RESID 104 (K): H 7.960 7.960 7.619 0.341 RESID 105 (L): N 118.200 118.200 121.011 -2.811 RESID 105 (L): HA 4.040 4.040 4.242 -0.202 RESID 105 (L): C 178.400 178.400 178.509 -0.109 RESID 105 (L): CA 58.500 58.500 58.162 0.338 RESID 105 (L): CB 42.500 42.500 41.979 0.521 RESID 105 (L): H 8.990 8.990 9.094 -0.104 RESID 106 (S): N 111.700 111.700 114.214 -2.514 RESID 106 (S): HA 3.870 3.870 4.451 -0.581 RESID 106 (S): C 177.500 177.500 176.617 0.883 RESID 106 (S): CA 61.400 61.400 62.169 -0.768 RESID 106 (S): CB 62.600 62.600 62.866 -0.266 RESID 106 (S): H 7.980 7.980 7.826 0.154 RESID 107 (D): N 122.000 122.000 122.558 -0.558 RESID 107 (D): HA 4.440 4.440 4.316 0.124 RESID 107 (D): C 179.700 179.700 178.613 1.087 RESID 107 (D): CA 57.900 57.900 58.084 -0.184 RESID 107 (D): CB 40.600 40.600 40.774 -0.174 RESID 107 (D): H 8.500 8.500 7.707 0.793 RESID 108 (V): N 119.200 119.200 119.506 -0.306 RESID 108 (V): HA 4.010 4.010 3.669 0.341 RESID 108 (V): C 178.400 178.400 177.314 1.086 RESID 108 (V): CA 65.600 65.600 66.920 -1.320 RESID 108 (V): CB 31.500 31.500 31.569 -0.069 RESID 108 (V): H 8.830 8.830 7.655 1.175 RESID 109 (W): N 121.900 121.900 121.411 0.489 RESID 109 (W): HA 4.270 4.270 3.914 0.356 RESID 109 (W): C 178.000 178.000 177.622 0.378 RESID 109 (W): CA 60.100 60.100 59.918 0.182 RESID 109 (W): CB 29.700 29.700 29.439 0.261 RESID 109 (W): H 8.710 8.710 7.834 0.876 RESID 110 (K): N 119.500 119.500 118.541 0.959 RESID 110 (K): HA 3.630 3.630 3.731 -0.101 RESID 110 (K): C 178.000 178.000 179.125 -1.125 RESID 110 (K): CA 60.500 60.500 59.769 0.731 RESID 110 (K): CB 32.200 32.200 32.079 0.121 RESID 110 (K): H 8.010 8.010 7.764 0.246 RESID 111 (E): N 116.700 116.700 118.176 -1.476 RESID 111 (E): HA 4.010 4.010 4.122 -0.112 RESID 111 (E): C 178.400 178.400 178.590 -0.190 RESID 111 (E): CA 58.800 58.800 58.127 0.673 RESID 111 (E): CB 30.400 30.400 30.079 0.321 RESID 111 (E): H 7.000 7.000 7.803 -0.803 RESID 112 (L): N 119.000 119.000 121.815 -2.815 RESID 112 (L): HA 3.740 3.740 4.136 -0.396 RESID 112 (L): C 177.600 177.600 177.737 -0.137 RESID 112 (L): CA 57.800 57.800 57.252 0.548 RESID 112 (L): CB 42.200 42.200 42.100 0.100 RESID 112 (L): H 8.380 8.380 8.287 0.093 RESID 113 (S): N 113.100 113.100 115.070 -1.970 RESID 113 (S): HA 3.190 3.190 3.532 -0.342 RESID 113 (S): C 176.300 176.300 176.062 0.238 RESID 113 (S): CA 61.600 61.600 61.451 0.149 RESID 113 (S): CB 61.800 61.800 62.172 -0.373 RESID 113 (S): H 8.490 8.490 8.047 0.443 RESID 114 (L): N 121.500 121.500 121.470 0.030 RESID 114 (L): HA 4.020 4.020 4.067 -0.047 RESID 114 (L): C 179.100 179.100 177.648 1.452 RESID 114 (L): CA 58.000 58.000 57.061 0.939 RESID 114 (L): CB 41.800 41.800 40.562 1.238 RESID 114 (L): H 6.810 6.810 7.137 -0.327 RESID 115 (L): N 118.200 118.200 118.835 -0.635 RESID 115 (L): HA 4.060 4.060 4.004 0.056 RESID 115 (L): C 179.600 179.600 178.974 0.626 RESID 115 (L): CA 57.700 57.700 57.174 0.526 RESID 115 (L): CB 43.100 43.100 41.988 1.112 RESID 115 (L): H 7.270 7.270 7.182 0.088 RESID 116 (L): N 118.700 118.700 120.302 -1.602 RESID 116 (L): HA 3.850 3.850 3.803 0.047 RESID 116 (L): C 179.300 179.300 179.383 -0.083 RESID 116 (L): CA 57.600 57.600 58.207 -0.607 RESID 116 (L): CB 41.400 41.400 41.663 -0.263 RESID 116 (L): H 8.440 8.440 8.169 0.271 RESID 117 (Q): N 119.500 119.500 117.062 2.438 RESID 117 (Q): HA 4.340 4.340 4.201 0.139 RESID 117 (Q): C 178.200 178.200 178.546 -0.346 RESID 117 (Q): CA 58.800 58.800 58.864 -0.064 RESID 117 (Q): CB 28.800 28.800 28.668 0.132 RESID 117 (Q): H 8.030 8.030 8.124 -0.094 RESID 118 (V): N 117.600 117.600 118.792 -1.192 RESID 118 (V): HA 3.840 3.840 3.841 -0.001 RESID 118 (V): C 177.900 177.900 177.335 0.565 RESID 118 (V): CA 65.400 65.400 65.088 0.312 RESID 118 (V): CB 32.900 32.900 31.752 1.148 RESID 118 (V): H 8.110 8.110 7.845 0.265 RESID 119 (E): N 116.900 116.900 117.726 -0.826 RESID 119 (E): HA 4.310 4.310 4.114 0.196 RESID 119 (E): C 177.700 177.700 178.280 -0.580 RESID 119 (E): CA 58.400 58.400 58.545 -0.145 RESID 119 (E): CB 30.700 30.700 30.089 0.611 RESID 119 (E): H 8.620 8.620 8.242 0.378 RESID 120 (Q): N 113.300 113.300 117.108 -3.808 RESID 120 (Q): HA 4.450 4.450 4.217 0.233 RESID 120 (Q): C 174.700 174.700 176.784 -2.084 RESID 120 (Q): CA 54.500 54.500 56.256 -1.756 RESID 120 (Q): CB 28.600 28.600 29.225 -0.625 RESID 120 (Q): H 7.350 7.350 8.082 -0.732 RESID 121 (R): N 114.800 114.800 115.338 -0.538 RESID 121 (R): HA 4.120 4.120 4.171 -0.051 RESID 121 (R): C 175.600 175.600 175.722 -0.122 RESID 121 (R): CA 56.600 56.600 57.137 -0.537 RESID 121 (R): CB 27.700 27.700 27.899 -0.199 RESID 121 (R): H 7.410 7.410 7.984 -0.574 RESID 122 (M): N 120.300 120.300 117.508 2.792 RESID 122 (M): HA 4.600 4.600 4.859 -0.259 RESID 122 (M): CA 53.700 53.700 53.627 0.073 RESID 122 (M): CB 34.700 34.700 32.891 1.809 RESID 122 (M): H 7.760 7.760 7.550 0.210 RESID 123 (P): HA 4.480 4.480 4.607 -0.127 RESID 123 (P): C 176.300 176.300 175.654 0.646 RESID 123 (P): CA 62.800 62.800 63.401 -0.601 RESID 123 (P): CB 31.300 31.300 31.589 -0.289 RESID 124 (V): N 120.000 120.000 122.654 -2.654 RESID 124 (V): HA 4.080 4.080 4.442 -0.362 RESID 124 (V): C 175.800 175.800 175.031 0.769 RESID 124 (V): CA 61.700 61.700 60.657 1.043 RESID 124 (V): CB 33.100 33.100 34.381 -1.281 RESID 124 (V): H 8.080 8.080 8.277 -0.197 RESID 125 (S): N 121.200 121.200 118.874 2.326 RESID 125 (S): HA 4.800 4.800 4.921 -0.121 RESID 125 (S): CA 56.200 56.200 55.739 0.461 RESID 125 (S): CB 63.700 63.700 63.852 -0.152 RESID 125 (S): H 8.380 8.380 8.228 0.152 RESID 126 (P): HA 4.480 4.480 4.392 0.088 RESID 126 (P): C 177.100 177.100 176.958 0.142 RESID 126 (P): CA 63.400 63.400 64.066 -0.666 RESID 126 (P): CB 31.900 31.900 30.093 1.807 RESID 127 (I): N 119.900 119.900 120.630 -0.730 RESID 127 (I): HA 4.140 4.140 3.948 0.192 RESID 127 (I): C 176.300 176.300 176.761 -0.461 RESID 127 (I): CA 61.300 61.300 64.202 -2.902 RESID 127 (I): CB 38.800 38.800 36.948 1.852 RESID 127 (I): H 8.050 8.050 8.993 -0.943 RESID 128 (S): N 119.000 119.000 113.730 5.270 RESID 128 (S): HA 4.400 4.400 4.142 0.258 RESID 128 (S): C 174.600 174.600 173.401 1.199 RESID 128 (S): CA 58.300 58.300 58.974 -0.673 RESID 128 (S): CB 63.600 63.600 62.365 1.235 RESID 128 (S): H 8.230 8.230 8.630 -0.400 RESID 129 (Q): N 122.600 122.600 116.671 5.929 RESID 129 (Q): HA 4.230 4.230 4.607 -0.377 RESID 129 (Q): C 176.200 176.200 175.781 0.419 RESID 129 (Q): CA 56.300 56.300 55.011 1.289 RESID 129 (Q): CB 29.100 29.100 29.874 -0.774 RESID 129 (Q): H 8.340 8.340 8.137 0.203 RESID 130 (G): N 109.200 109.200 108.527 0.673 RESID 130 (G): C 175.100 175.100 174.415 0.685 RESID 130 (G): CA 45.200 45.200 45.503 -0.303 RESID 130 (G): H 8.150 8.150 8.400 -0.250 RESID 131 (A): N 124.700 124.700 125.482 -0.782 RESID 131 (A): HA 4.230 4.230 3.134 1.096 RESID 131 (A): C 178.700 178.700 177.368 1.332 RESID 131 (A): CA 53.800 53.800 51.815 1.986 RESID 131 (A): CB 18.900 18.900 18.192 0.708 RESID 131 (A): H 8.070 8.070 8.386 -0.316 RESID 132 (S): N 113.200 113.200 115.037 -1.837 RESID 132 (S): HA 4.580 4.580 4.490 0.090 RESID 132 (S): C 175.700 175.700 175.697 0.003 RESID 132 (S): CA 58.500 58.500 58.639 -0.139 RESID 132 (S): CB 63.800 63.800 62.521 1.279 RESID 132 (S): H 8.340 8.340 8.143 0.197 RESID 133 (W): N 122.800 122.800 122.744 0.056 RESID 133 (W): HA 4.530 4.530 4.277 0.253 RESID 133 (W): C 178.200 178.200 177.595 0.605 RESID 133 (W): CA 58.900 58.900 60.238 -1.338 RESID 133 (W): CB 29.200 29.200 27.728 1.472 RESID 133 (W): H 8.380 8.380 7.311 1.069 RESID 134 (A): N 120.600 120.600 119.986 0.614 RESID 134 (A): HA 4.250 4.250 3.897 0.353 RESID 134 (A): C 180.700 180.700 180.221 0.479 RESID 134 (A): CA 55.700 55.700 55.108 0.592 RESID 134 (A): CB 18.000 18.000 17.963 0.037 RESID 134 (A): H 8.420 8.420 8.659 -0.239 RESID 135 (Q): N 118.900 118.900 118.281 0.619 RESID 135 (Q): HA 4.100 4.100 4.324 -0.224 RESID 135 (Q): C 179.200 179.200 179.206 -0.006 RESID 135 (Q): CA 59.000 59.000 58.620 0.380 RESID 135 (Q): CB 28.500 28.500 28.449 0.051 RESID 135 (Q): H 7.860 7.860 8.187 -0.327 RESID 136 (E): N 120.900 120.900 119.261 1.639 RESID 136 (E): HA 3.820 3.820 4.148 -0.328 RESID 136 (E): C 177.800 177.800 178.891 -1.091 RESID 136 (E): CA 59.000 59.000 59.407 -0.408 RESID 136 (E): CB 30.000 30.000 29.702 0.298 RESID 136 (E): H 7.720 7.720 7.784 -0.064 RESID 137 (D): N 118.200 118.200 120.835 -2.635 RESID 137 (D): HA 4.460 4.460 4.448 0.012 RESID 137 (D): C 178.100 178.100 178.536 -0.436 RESID 137 (D): CA 57.200 57.200 57.405 -0.205 RESID 137 (D): CB 40.100 40.100 40.882 -0.782 RESID 137 (D): H 8.800 8.800 8.714 0.086 RESID 138 (Q): N 116.900 116.900 118.247 -1.347 RESID 138 (Q): HA 3.880 3.880 4.025 -0.145 RESID 138 (Q): C 178.400 178.400 178.493 -0.093 RESID 138 (Q): CA 58.900 58.900 58.716 0.184 RESID 138 (Q): CB 28.700 28.700 28.267 0.433 RESID 138 (Q): H 7.510 7.510 8.118 -0.608 RESID 139 (Q): N 119.500 119.500 120.248 -0.748 RESID 139 (Q): HA 4.110 4.110 4.012 0.098 RESID 139 (Q): C 178.900 178.900 178.819 0.081 RESID 139 (Q): CA 58.900 58.900 58.920 -0.020 RESID 139 (Q): CB 28.600 28.600 28.615 -0.015 RESID 139 (Q): H 7.520 7.520 7.760 -0.240 RESID 140 (D): N 121.700 121.700 118.436 3.264 RESID 140 (D): HA 4.020 4.020 4.584 -0.564 RESID 140 (D): C 177.700 177.700 177.837 -0.137 RESID 140 (D): CA 57.300 57.300 56.361 0.939 RESID 140 (D): CB 40.700 40.700 40.755 -0.056 RESID 140 (D): H 9.130 9.130 7.980 1.150 RESID 141 (A): N 121.000 121.000 124.313 -3.313 RESID 141 (A): HA 4.250 4.250 4.117 0.133 RESID 141 (A): C 180.800 180.800 178.785 2.015 RESID 141 (A): CA 55.400 55.400 55.161 0.239 RESID 141 (A): CB 19.500 19.500 18.558 0.942 RESID 141 (A): H 8.720 8.720 8.222 0.498 RESID 142 (D): N 119.100 119.100 118.165 0.935 RESID 142 (D): HA 4.430 4.430 4.338 0.092 RESID 142 (D): C 178.600 178.600 178.694 -0.094 RESID 142 (D): CA 57.600 57.600 57.913 -0.314 RESID 142 (D): CB 41.300 41.300 40.746 0.554 RESID 142 (D): H 7.850 7.850 8.707 -0.857 RESID 143 (E): N 119.500 119.500 118.163 1.337 RESID 143 (E): HA 4.030 4.030 4.186 -0.156 RESID 143 (E): C 180.100 180.100 178.723 1.377 RESID 143 (E): CA 59.700 59.700 58.488 1.212 RESID 143 (E): CB 29.600 29.600 29.833 -0.233 RESID 143 (E): H 7.860 7.860 7.687 0.173 RESID 144 (D): N 121.000 121.000 120.823 0.177 RESID 144 (D): HA 4.650 4.650 4.400 0.250 RESID 144 (D): C 179.500 179.500 178.582 0.918 RESID 144 (D): CA 57.500 57.500 57.522 -0.022 RESID 144 (D): CB 41.100 41.100 40.714 0.386 RESID 144 (D): H 8.840 8.840 8.124 0.716 RESID 145 (R): N 121.400 121.400 117.409 3.991 RESID 145 (R): HA 4.130 4.130 4.223 -0.093 RESID 145 (R): C 178.700 178.700 178.825 -0.125 RESID 145 (R): CA 59.500 59.500 59.421 0.079 RESID 145 (R): CB 29.600 29.600 29.886 -0.286 RESID 145 (R): H 8.510 8.510 8.279 0.231 RESID 146 (R): N 119.400 119.400 120.569 -1.169 RESID 146 (R): HA 4.110 4.110 4.194 -0.084 RESID 146 (R): C 178.400 178.400 177.926 0.474 RESID 146 (R): CA 59.400 59.400 58.032 1.368 RESID 146 (R): CB 30.200 30.200 29.333 0.867 RESID 146 (R): H 7.680 7.680 7.776 -0.096 RESID 147 (A): N 120.300 120.300 122.700 -2.400 RESID 147 (A): HA 4.310 4.310 4.155 0.155 RESID 147 (A): C 179.500 179.500 179.199 0.301 RESID 147 (A): CA 54.100 54.100 54.937 -0.837 RESID 147 (A): CB 19.100 19.100 18.757 0.343 RESID 147 (A): H 7.840 7.840 7.981 -0.141 RESID 148 (F): N 119.900 119.900 116.701 3.199 RESID 148 (F): HA 4.390 4.390 4.608 -0.218 RESID 148 (F): C 176.900 176.900 177.239 -0.339 RESID 148 (F): CA 60.500 60.500 57.232 3.268 RESID 148 (F): CB 39.700 39.700 38.311 1.389 RESID 148 (F): H 8.210 8.210 8.127 0.083 RESID 149 (Q): N 118.500 118.500 120.092 -1.592 RESID 149 (Q): HA 4.130 4.130 3.400 0.730 RESID 149 (Q): C 176.400 176.400 176.880 -0.480 RESID 149 (Q): CA 56.900 56.900 58.209 -1.309 RESID 149 (Q): CB 28.900 28.900 29.060 -0.160 RESID 149 (Q): H 7.960 7.960 7.692 0.268 RESID 150 (M): N 118.000 118.000 111.265 6.735 RESID 150 (M): HA 4.360 4.360 4.662 -0.302 RESID 150 (M): C 176.300 176.300 175.022 1.278 RESID 150 (M): CA 56.000 56.000 55.352 0.648 RESID 150 (M): CB 32.800 32.800 34.007 -1.207 RESID 150 (M): H 7.760 7.760 7.608 0.152 RESID 151 (L): N 121.200 121.200 121.256 -0.056 RESID 151 (L): HA 4.270 4.270 4.444 -0.174 RESID 151 (L): C 177.100 177.100 176.826 0.274 RESID 151 (L): CA 55.400 55.400 54.485 0.915 RESID 151 (L): CB 42.300 42.300 42.096 0.203 RESID 151 (L): H 7.690 7.690 8.117 -0.427 RESID 152 (R): N 121.800 121.800 118.085 3.715 RESID 152 (R): HA 4.240 4.240 3.823 0.417 RESID 152 (R): C 176.000 176.000 176.517 -0.517 RESID 152 (R): CA 56.200 56.200 59.323 -3.123 RESID 152 (R): CB 30.900 30.900 29.111 1.788 RESID 152 (R): H 8.120 8.120 8.430 -0.310 RESID 153 (R): N 123.100 123.100 120.199 2.901 RESID 153 (R): HA 4.360 4.360 4.484 -0.124 RESID 153 (R): C 174.900 174.900 175.213 -0.313 RESID 153 (R): CA 56.000 56.000 55.126 0.874 RESID 153 (R): CB 31.000 31.000 31.181 -0.181 RESID 153 (R): H 8.380 8.380 8.164 0.216 N HA C CA CB H RESID 3 (N): 2.172 -0.050 1.176 1.059 0.828 -0.700 RESID 4 (L): -2.709 0.034 -0.466 -0.195 0.214 0.373 RESID 5 (K): 2.457 -0.137 0.066 1.763 0.350 0.091 RESID 6 (H): -1.105 -0.069 0.537 0.054 0.618 -0.032 RESID 7 (I): -0.998 -0.061 -0.949 0.483 0.680 -0.345 RESID 8 (I): 0.494 0.144 0.157 -0.224 1.031 -0.441 RESID 9 (T): 0.796 -0.041 -0.266 0.559 -0.036 0.690 RESID 10 (L): 0.475 -0.038 0.540 1.172 1.062 0.458 RESID 11 (G): 0.594 ----- -1.485 0.416 ----- 0.128 RESID 12 (Q): -0.382 -0.310 0.964 1.714 -0.575 0.607 RESID 13 (V): 0.456 0.178 0.626 -0.348 0.238 0.432 RESID 14 (I): 2.143 -0.035 -0.063 0.554 0.723 -0.031 RESID 15 (H): 0.625 -0.477 -0.842 2.266 -0.155 0.696 RESID 16 (K): -1.480 -0.020 0.356 0.337 0.382 -0.369 RESID 17 (R): -1.442 -0.194 2.333 -0.202 0.232 -0.528 RESID 18 (C): 2.097 -0.402 -0.026 4.763 0.838 0.919 RESID 19 (E): -2.794 -0.212 -0.387 -0.689 0.474 -0.163 RESID 20 (E): 2.073 -0.093 -0.043 0.000 0.685 -0.292 RESID 21 (M): -0.117 -0.061 1.261 0.664 0.617 -0.489 RESID 22 (K): -2.769 -0.428 -0.701 0.992 0.092 -0.032 RESID 23 (Y): -2.984 0.317 -1.614 -3.044 1.266 -0.631 RESID 24 (C): -5.840 -0.365 -1.310 1.348 0.374 -0.434 RESID 25 (K): -3.479 -0.323 1.232 1.143 0.846 -0.527 RESID 26 (K): 2.028 0.059 2.011 -0.685 -1.399 2.130 RESID 27 (Q): 2.533 -0.607 1.598 0.205 3.158 2.099 RESID 28 (C): -0.385 0.414 -0.428 0.511 0.213 0.271 RESID 29 (R): -0.351 -0.013 0.129 -0.317 -0.911 0.209 RESID 30 (R): 0.872 -0.109 -0.421 -1.040 -0.502 0.261 RESID 31 (L): 1.583 0.500 0.341 0.614 -0.041 -0.591 RESID 32 (G): 0.190 ----- -0.339 1.574 ----- 0.438 RESID 33 (H): -2.428 -0.033 1.660 -0.916 0.437 0.230 RESID 34 (R): 3.882 -0.181 1.138 2.090 1.467 -0.075 RESID 35 (V): -1.875 -0.172 -0.464 1.851 0.202 1.078 RESID 36 (L): -1.172 0.148 0.341 0.199 0.483 -0.753 RESID 37 (G): -0.158 ----- 0.416 -0.095 ----- 0.046 RESID 38 (L): 0.692 -0.095 -1.190 0.260 -0.655 0.300 RESID 39 (I): -7.642 0.208 1.068 -0.929 0.396 -0.038 RESID 40 (K): 0.405 0.293 ----- 0.851 -0.006 -0.767 RESID 41 (P): ----- 0.108 -0.559 0.128 0.381 ----- RESID 42 (L): -5.074 0.058 -0.233 -0.606 -0.730 -0.478 RESID 43 (E): 0.698 -0.040 0.114 -0.018 0.746 0.092 RESID 44 (M): 0.803 0.002 0.099 0.092 -0.393 -0.047 RESID 45 (L): 0.678 -0.081 -0.297 -1.524 -0.668 -0.314 RESID 46 (Q): 0.577 -0.157 -1.532 -0.123 1.369 -0.594 RESID 47 (D): -0.822 0.196 -1.914 -1.365 0.482 0.189 RESID 48 (Q): 2.677 0.127 0.251 -0.595 -0.034 0.390 RESID 49 (G): 2.175 ----- -0.597 0.508 ----- 0.653 RESID 50 (K): 0.798 0.230 -0.384 -1.589 -0.268 0.010 RESID 51 (R): 6.529 0.011 2.709 -0.026 -0.555 0.662 RESID 52 (S): 1.950 -0.398 0.323 -0.561 -0.302 -0.467 RESID 53 (V): -0.297 -0.244 ----- 1.871 -0.702 0.046 RESID 54 (P): ----- 0.041 0.673 -0.769 1.613 ----- RESID 55 (S): -0.526 -0.196 -0.287 1.113 -0.756 0.870 RESID 56 (E): -2.067 0.139 0.967 -0.280 -0.312 0.000 RESID 57 (K): 0.909 -0.036 0.981 0.311 0.339 0.029 RESID 58 (L): 2.224 0.030 -0.024 0.059 -1.054 0.452 RESID 59 (T): 4.401 -0.266 0.261 0.782 -0.017 0.108 RESID 60 (T): 0.728 -0.031 0.578 0.094 -0.268 0.696 RESID 61 (A): 0.015 0.004 0.405 0.468 0.397 0.216 RESID 62 (M): 1.130 -0.168 -0.502 -0.031 0.290 0.140 RESID 63 (N): 0.376 0.042 1.430 -0.306 -0.812 -0.291 RESID 64 (R): 3.537 0.111 0.604 0.405 1.039 0.098 RESID 65 (F): -0.256 0.084 -0.574 1.490 0.201 -0.224 RESID 66 (K): -0.066 -0.131 -1.225 1.076 0.219 -0.079 RESID 67 (A): -2.455 0.186 1.395 0.242 -0.591 -0.485 RESID 68 (A): 0.166 0.125 0.102 0.436 -0.637 -0.276 RESID 69 (L): -0.485 0.020 0.313 -0.740 -0.193 -0.274 RESID 70 (E): 1.637 0.127 1.242 0.129 0.054 0.792 RESID 71 (E): 3.345 0.005 0.875 -0.188 0.358 0.597 RESID 72 (A): -0.331 -0.178 -1.158 0.482 -0.606 0.635 RESID 73 (N): -1.521 0.140 -0.153 -0.308 0.460 -0.302 RESID 74 (G): -3.097 ----- 0.743 0.074 ----- -0.486 RESID 75 (E): 0.686 0.301 -0.875 -0.614 0.312 -0.339 RESID 76 (I): 2.025 -0.073 1.273 0.551 -0.157 -0.188 RESID 77 (E): 0.492 -0.104 1.135 0.737 -0.546 -0.048 RESID 78 (K): 2.263 -0.167 0.873 2.469 0.043 -0.700 RESID 79 (F): -0.676 -0.008 -1.752 1.659 -1.359 0.696 RESID 80 (S): -1.079 0.140 -0.754 0.177 -0.457 0.121 RESID 81 (N): 1.238 0.324 ----- 0.046 -0.031 -0.343 RESID 82 (R): 3.643 0.049 0.671 0.537 0.704 0.557 RESID 83 (S): -1.227 -0.193 0.410 0.642 -0.351 -0.058 RESID 84 (N): -0.185 -0.072 1.671 -0.293 -1.008 0.486 RESID 85 (I): -0.071 -0.222 -0.861 -0.464 0.434 -0.255 RESID 86 (C): 2.521 0.231 0.380 0.853 0.793 -0.283 RESID 87 (R): -0.747 -0.256 -0.243 0.550 0.014 0.509 RESID 88 (F): -1.335 -0.159 0.728 0.998 1.053 -1.085 RESID 89 (L): -0.646 0.437 0.132 0.267 0.505 0.619 RESID 90 (T): 0.735 -0.169 -1.491 0.339 -0.101 0.191 RESID 91 (A): -0.079 -0.146 0.672 0.509 -0.019 -0.740 RESID 92 (S): 0.252 -0.093 ----- -0.781 2.864 -0.459 RESID 93 (Q): 3.853 0.016 0.955 -0.907 -0.298 0.186 RESID 94 (D): 0.109 -0.309 ----- 0.210 0.208 -0.866 RESID 95 (K): -1.264 ----- ----- ----- ----- -0.475 RESID 96 (I): ----- -0.169 0.385 1.285 -3.733 ----- RESID 97 (L): 4.513 0.233 0.657 0.398 0.848 -0.529 RESID 98 (F): 4.549 0.028 0.289 1.625 -0.461 0.739 RESID 99 (K): -4.741 -0.028 0.902 1.290 1.590 -0.413 RESID 100 (D): 0.457 0.163 0.639 0.547 0.078 -0.190 RESID 101 (V): 3.635 -0.063 -0.755 -0.615 0.155 0.958 RESID 102 (N): 2.446 -0.306 0.618 -0.219 0.109 0.150 RESID 103 (R): 1.604 -0.145 0.013 0.919 -0.587 -0.745 RESID 104 (K): -1.207 -0.127 0.439 0.839 -0.286 0.341 RESID 105 (L): -2.811 -0.202 -0.109 0.338 0.521 -0.104 RESID 106 (S): -2.514 -0.581 0.883 -0.768 -0.266 0.154 RESID 107 (D): -0.558 0.124 1.087 -0.184 -0.174 0.793 RESID 108 (V): -0.306 0.341 1.086 -1.320 -0.069 1.175 RESID 109 (W): 0.489 0.356 0.378 0.182 0.261 0.876 RESID 110 (K): 0.959 -0.101 -1.125 0.731 0.121 0.246 RESID 111 (E): -1.476 -0.112 -0.190 0.673 0.321 -0.803 RESID 112 (L): -2.815 -0.396 -0.137 0.548 0.100 0.093 RESID 113 (S): -1.970 -0.342 0.238 0.149 -0.373 0.443 RESID 114 (L): 0.030 -0.047 1.452 0.939 1.238 -0.327 RESID 115 (L): -0.635 0.056 0.626 0.526 1.112 0.088 RESID 116 (L): -1.602 0.047 -0.083 -0.607 -0.263 0.271 RESID 117 (Q): 2.438 0.139 -0.346 -0.064 0.132 -0.094 RESID 118 (V): -1.192 -0.001 0.565 0.312 1.148 0.265 RESID 119 (E): -0.826 0.196 -0.580 -0.145 0.611 0.378 RESID 120 (Q): -3.808 0.233 -2.084 -1.756 -0.625 -0.732 RESID 121 (R): -0.538 -0.051 -0.122 -0.537 -0.199 -0.574 RESID 122 (M): 2.792 -0.259 ----- 0.073 1.809 0.210 RESID 123 (P): ----- -0.127 0.646 -0.601 -0.289 ----- RESID 124 (V): -2.654 -0.362 0.769 1.043 -1.281 -0.197 RESID 125 (S): 2.326 -0.121 ----- 0.461 -0.152 0.152 RESID 126 (P): ----- 0.088 0.142 -0.666 1.807 ----- RESID 127 (I): -0.730 0.192 -0.461 -2.902 1.852 -0.943 RESID 128 (S): 5.270 0.258 1.199 -0.673 1.235 -0.400 RESID 129 (Q): 5.929 -0.377 0.419 1.289 -0.774 0.203 RESID 130 (G): 0.673 ----- 0.685 -0.303 ----- -0.250 RESID 131 (A): -0.782 1.096 1.332 1.986 0.708 -0.316 RESID 132 (S): -1.837 0.090 0.003 -0.139 1.279 0.197 RESID 133 (W): 0.056 0.253 0.605 -1.338 1.472 1.069 RESID 134 (A): 0.614 0.353 0.479 0.592 0.037 -0.239 RESID 135 (Q): 0.619 -0.224 -0.006 0.380 0.051 -0.327 RESID 136 (E): 1.639 -0.328 -1.091 -0.408 0.298 -0.064 RESID 137 (D): -2.635 0.012 -0.436 -0.205 -0.782 0.086 RESID 138 (Q): -1.347 -0.145 -0.093 0.184 0.433 -0.608 RESID 139 (Q): -0.748 0.098 0.081 -0.020 -0.015 -0.240 RESID 140 (D): 3.264 -0.564 -0.137 0.939 -0.056 1.150 RESID 141 (A): -3.313 0.133 2.015 0.239 0.942 0.498 RESID 142 (D): 0.935 0.092 -0.094 -0.314 0.554 -0.857 RESID 143 (E): 1.337 -0.156 1.377 1.212 -0.233 0.173 RESID 144 (D): 0.177 0.250 0.918 -0.022 0.386 0.716 RESID 145 (R): 3.991 -0.093 -0.125 0.079 -0.286 0.231 RESID 146 (R): -1.169 -0.084 0.474 1.368 0.867 -0.096 RESID 147 (A): -2.400 0.155 0.301 -0.837 0.343 -0.141 RESID 148 (F): 3.199 -0.218 -0.339 3.268 1.389 0.083 RESID 149 (Q): -1.592 0.730 -0.480 -1.309 -0.160 0.268 RESID 150 (M): 6.735 -0.302 1.278 0.648 -1.207 0.152 RESID 151 (L): -0.056 -0.174 0.274 0.915 0.203 -0.427 RESID 152 (R): 3.715 0.417 -0.517 -3.123 1.788 -0.310 RESID 153 (R): 2.901 -0.124 -0.313 0.874 -0.181 0.216 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 147 Average Difference: -0.244 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 157 Average Difference: 0.015 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 144 Average Difference: -0.201 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 151 Average Difference: -0.230 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.850 ppm Count: 145 Average Difference: -0.197 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 147 Average Difference: -0.040 +/- 0.543 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.382 -0.382 RESID 2 (E): HA 3.980 3.980 4.046 -0.066 RESID 2 (E): C 178.400 178.400 177.714 0.686 RESID 2 (E): CA 59.400 59.400 59.378 0.022 RESID 2 (E): CB 29.200 29.200 29.329 -0.129 RESID 2 (E): H 8.140 8.140 8.914 -0.774 RESID 3 (N): N 117.300 117.300 115.182 2.118 RESID 3 (N): HA 4.640 4.640 4.649 -0.009 RESID 3 (N): C 177.900 177.900 176.668 1.232 RESID 3 (N): CA 55.800 55.800 54.904 0.896 RESID 3 (N): CB 39.000 39.000 38.130 0.870 RESID 3 (N): H 7.960 7.960 8.634 -0.674 RESID 4 (L): N 119.700 119.700 122.470 -2.770 RESID 4 (L): HA 4.030 4.030 4.011 0.019 RESID 4 (L): C 177.900 177.900 178.384 -0.484 RESID 4 (L): CA 58.400 58.400 58.682 -0.282 RESID 4 (L): CB 42.000 42.000 41.806 0.194 RESID 4 (L): H 8.450 8.450 8.129 0.321 RESID 5 (K): N 118.200 118.200 115.654 2.546 RESID 5 (K): HA 3.940 3.940 4.088 -0.148 RESID 5 (K): C 179.200 179.200 179.075 0.125 RESID 5 (K): CA 60.000 60.000 58.207 1.793 RESID 5 (K): CB 31.900 31.900 31.639 0.261 RESID 5 (K): H 7.940 7.940 7.806 0.134 RESID 6 (H): N 118.400 118.400 119.759 -1.359 RESID 6 (H): HA 4.420 4.420 4.487 -0.067 RESID 6 (H): C 178.200 178.200 177.685 0.515 RESID 6 (H): CA 59.100 59.100 59.373 -0.273 RESID 6 (H): CB 30.900 30.900 30.374 0.526 RESID 6 (H): H 7.710 7.710 7.733 -0.023 RESID 7 (I): N 120.300 120.300 121.428 -1.128 RESID 7 (I): HA 3.440 3.440 3.491 -0.051 RESID 7 (I): C 176.500 176.500 177.455 -0.955 RESID 7 (I): CA 66.000 66.000 65.762 0.238 RESID 7 (I): CB 38.700 38.700 38.062 0.638 RESID 7 (I): H 7.950 7.950 8.437 -0.487 RESID 8 (I): N 120.200 120.200 119.340 0.860 RESID 8 (I): HA 3.580 3.580 3.480 0.100 RESID 8 (I): C 178.000 178.000 178.039 -0.039 RESID 8 (I): CA 65.800 65.800 65.794 0.006 RESID 8 (I): CB 38.600 38.600 37.571 1.029 RESID 8 (I): H 8.450 8.450 8.898 -0.448 RESID 9 (T): N 115.400 115.400 114.272 1.128 RESID 9 (T): HA 3.880 3.880 3.953 -0.073 RESID 9 (T): C 176.300 176.300 176.382 -0.082 RESID 9 (T): CA 66.900 66.900 66.135 0.765 RESID 9 (T): CB 68.800 68.800 68.798 0.002 RESID 9 (T): H 8.120 8.120 7.486 0.634 RESID 10 (L): N 122.100 122.100 121.349 0.751 RESID 10 (L): HA 4.050 4.050 4.127 -0.077 RESID 10 (L): C 178.800 178.800 178.306 0.494 RESID 10 (L): CA 57.900 57.900 56.756 1.144 RESID 10 (L): CB 42.300 42.300 41.221 1.079 RESID 10 (L): H 7.950 7.950 7.537 0.413 RESID 11 (G): N 105.800 105.800 105.108 0.692 RESID 11 (G): C 174.700 174.700 175.926 -1.226 RESID 11 (G): CA 47.500 47.500 47.022 0.478 RESID 11 (G): H 8.660 8.660 8.509 0.151 RESID 12 (Q): N 119.600 119.600 119.529 0.071 RESID 12 (Q): HA 3.990 3.990 4.383 -0.393 RESID 12 (Q): C 179.600 179.600 178.588 1.012 RESID 12 (Q): CA 59.300 59.300 57.348 1.952 RESID 12 (Q): CB 27.900 27.900 28.605 -0.706 RESID 12 (Q): H 8.050 8.050 7.533 0.517 RESID 13 (V): N 122.600 122.600 122.100 0.500 RESID 13 (V): HA 3.670 3.670 3.654 0.016 RESID 13 (V): C 178.500 178.500 177.819 0.681 RESID 13 (V): CA 66.700 66.700 66.637 0.063 RESID 13 (V): CB 31.900 31.900 31.408 0.492 RESID 13 (V): H 8.300 8.300 7.855 0.445 RESID 14 (I): N 121.000 121.000 118.851 2.149 RESID 14 (I): HA 3.470 3.470 3.523 -0.053 RESID 14 (I): C 177.700 177.700 177.111 0.589 RESID 14 (I): CA 65.800 65.800 65.461 0.339 RESID 14 (I): CB 38.400 38.400 37.702 0.698 RESID 14 (I): H 8.480 8.480 8.417 0.063 RESID 15 (H): N 118.900 118.900 118.181 0.719 RESID 15 (H): HA 3.900 3.900 4.400 -0.500 RESID 15 (H): C 176.200 176.200 177.092 -0.892 RESID 15 (H): CA 61.300 61.300 59.043 2.257 RESID 15 (H): CB 30.000 30.000 30.100 -0.100 RESID 15 (H): H 8.250 8.250 7.563 0.687 RESID 16 (K): N 118.500 118.500 120.352 -1.852 RESID 16 (K): HA 3.670 3.670 3.748 -0.078 RESID 16 (K): C 179.200 179.200 178.937 0.263 RESID 16 (K): CA 59.500 59.500 58.833 0.667 RESID 16 (K): CB 32.500 32.500 32.138 0.362 RESID 16 (K): H 7.820 7.820 8.254 -0.434 RESID 17 (R): N 117.600 117.600 119.155 -1.555 RESID 17 (R): HA 3.960 3.960 4.205 -0.245 RESID 17 (R): C 180.600 180.600 178.551 2.049 RESID 17 (R): CA 59.200 59.200 59.160 0.040 RESID 17 (R): CB 30.500 30.500 30.253 0.246 RESID 17 (R): H 8.330 8.330 8.963 -0.633 RESID 18 (C): N 118.100 118.100 116.068 2.032 RESID 18 (C): HA 3.890 3.890 4.327 -0.437 RESID 18 (C): C 177.300 177.300 177.309 -0.009 RESID 18 (C): CA 65.900 65.900 60.825 5.075 RESID 18 (C): CB 27.600 27.600 26.700 0.900 RESID 18 (C): H 8.550 8.550 7.648 0.902 RESID 19 (E): N 117.900 117.900 120.555 -2.655 RESID 19 (E): HA 3.810 3.810 4.060 -0.250 RESID 19 (E): C 177.100 177.100 177.610 -0.510 RESID 19 (E): CA 58.300 58.300 58.818 -0.518 RESID 19 (E): CB 30.000 30.000 29.493 0.507 RESID 19 (E): H 7.540 7.540 7.876 -0.336 RESID 20 (E): N 115.400 115.400 113.893 1.507 RESID 20 (E): HA 4.220 4.220 4.247 -0.027 RESID 20 (E): C 177.100 177.100 177.059 0.041 RESID 20 (E): CA 55.900 55.900 55.995 -0.095 RESID 20 (E): CB 30.600 30.600 29.838 0.762 RESID 20 (E): H 7.190 7.190 7.566 -0.376 RESID 21 (M): N 120.500 120.500 119.980 0.520 RESID 21 (M): HA 4.260 4.260 4.366 -0.106 RESID 21 (M): C 177.800 177.800 176.250 1.550 RESID 21 (M): CA 56.400 56.400 55.861 0.539 RESID 21 (M): CB 33.300 33.300 32.597 0.703 RESID 21 (M): H 6.940 6.940 7.330 -0.390 RESID 22 (K): N 120.500 120.500 122.345 -1.845 RESID 22 (K): HA 3.950 3.950 4.420 -0.470 RESID 22 (K): C 175.400 175.400 175.472 -0.072 RESID 22 (K): CA 57.000 57.000 55.010 1.990 RESID 22 (K): CB 33.600 33.600 33.316 0.284 RESID 22 (K): H 8.760 8.760 8.836 -0.076 RESID 23 (Y): N 115.500 115.500 117.686 -2.186 RESID 23 (Y): HA 4.910 4.910 4.716 0.194 RESID 23 (Y): C 173.700 173.700 175.543 -1.843 RESID 23 (Y): CA 55.000 55.000 57.889 -2.889 RESID 23 (Y): CB 41.900 41.900 41.294 0.606 RESID 23 (Y): H 7.260 7.260 7.766 -0.506 RESID 24 (C): N 113.600 113.600 118.855 -5.255 RESID 24 (C): HA 3.700 3.700 4.287 -0.587 RESID 24 (C): C 174.700 174.700 176.044 -1.344 RESID 24 (C): CA 60.400 60.400 60.015 0.385 RESID 24 (C): CB 26.100 26.100 26.596 -0.496 RESID 24 (C): H 8.720 8.720 9.334 -0.614 RESID 25 (K): N 115.800 115.800 118.894 -3.094 RESID 25 (K): HA 3.580 3.580 3.895 -0.315 RESID 25 (K): C 179.800 179.800 178.392 1.408 RESID 25 (K): CA 60.700 60.700 59.378 1.322 RESID 25 (K): CB 33.300 33.300 32.345 0.955 RESID 25 (K): H 8.050 8.050 8.610 -0.559 RESID 26 (K): N 121.000 121.000 119.151 1.849 RESID 26 (K): HA 3.990 3.990 3.967 0.023 RESID 26 (K): C 181.300 181.300 179.573 1.727 RESID 26 (K): CA 59.000 59.000 59.664 -0.664 RESID 26 (K): CB 30.400 30.400 31.986 -1.586 RESID 26 (K): H 10.600 10.600 8.356 2.244 RESID 27 (Q): N 120.500 120.500 118.129 2.371 RESID 27 (Q): HA 3.970 3.970 4.675 -0.705 RESID 27 (Q): C 180.200 180.200 178.458 1.742 RESID 27 (Q): CA 59.300 59.300 59.178 0.122 RESID 27 (Q): CB 32.100 32.100 29.183 2.917 RESID 27 (Q): H 9.890 9.890 7.865 2.025 RESID 28 (C): N 118.800 118.800 118.805 -0.005 RESID 28 (C): HA 4.210 4.210 3.843 0.367 RESID 28 (C): C 176.200 176.200 176.660 -0.460 RESID 28 (C): CA 64.300 64.300 63.358 0.942 RESID 28 (C): CB 26.800 26.800 27.125 -0.325 RESID 28 (C): H 8.550 8.550 8.118 0.432 RESID 29 (R): N 119.300 119.300 120.036 -0.736 RESID 29 (R): HA 3.870 3.870 3.975 -0.105 RESID 29 (R): C 178.900 178.900 178.699 0.201 RESID 29 (R): CA 59.300 59.300 59.280 0.020 RESID 29 (R): CB 29.200 29.200 29.213 -0.013 RESID 29 (R): H 8.700 8.700 8.656 0.044 RESID 30 (R): N 119.700 119.700 119.190 0.510 RESID 30 (R): HA 3.890 3.890 4.134 -0.244 RESID 30 (R): C 178.000 178.000 178.488 -0.488 RESID 30 (R): CA 58.200 58.200 59.000 -0.800 RESID 30 (R): CB 29.100 29.100 30.149 -1.049 RESID 30 (R): H 7.810 7.810 7.492 0.318 RESID 31 (L): N 120.600 120.600 121.736 -1.136 RESID 31 (L): HA 4.040 4.040 3.664 0.376 RESID 31 (L): C 178.400 178.400 178.131 0.269 RESID 31 (L): CA 58.300 58.300 57.526 0.774 RESID 31 (L): CB 40.200 40.200 40.219 -0.019 RESID 31 (L): H 7.310 7.310 8.150 -0.840 RESID 32 (G): N 105.200 105.200 105.493 -0.293 RESID 32 (G): C 175.600 175.600 175.697 -0.097 RESID 32 (G): CA 48.400 48.400 47.280 1.120 RESID 32 (G): H 7.960 7.960 8.387 -0.427 RESID 33 (H): N 120.500 120.500 122.479 -1.979 RESID 33 (H): HA 4.230 4.230 4.238 -0.008 RESID 33 (H): C 179.400 179.400 177.885 1.515 RESID 33 (H): CA 59.600 59.600 60.419 -0.819 RESID 33 (H): CB 30.600 30.600 30.103 0.497 RESID 33 (H): H 8.340 8.340 7.985 0.355 RESID 34 (R): N 121.900 121.900 118.853 3.047 RESID 34 (R): HA 3.870 3.870 3.968 -0.098 RESID 34 (R): C 179.600 179.600 178.612 0.988 RESID 34 (R): CA 59.500 59.500 59.542 -0.042 RESID 34 (R): CB 30.100 30.100 29.758 0.342 RESID 34 (R): H 8.680 8.680 8.632 0.048 RESID 35 (V): N 118.500 118.500 120.702 -2.202 RESID 35 (V): HA 3.410 3.410 3.517 -0.107 RESID 35 (V): C 177.600 177.600 177.697 -0.097 RESID 35 (V): CA 67.800 67.800 66.363 1.437 RESID 35 (V): CB 31.300 31.300 31.392 -0.092 RESID 35 (V): H 8.500 8.500 7.881 0.619 RESID 36 (L): N 118.300 118.300 119.825 -1.525 RESID 36 (L): HA 3.900 3.900 3.695 0.205 RESID 36 (L): C 179.600 179.600 179.151 0.449 RESID 36 (L): CA 58.000 58.000 57.845 0.155 RESID 36 (L): CB 41.400 41.400 41.083 0.318 RESID 36 (L): H 7.890 7.890 8.702 -0.812 RESID 37 (G): N 104.900 104.900 105.019 -0.119 RESID 37 (G): C 175.700 175.700 175.284 0.416 RESID 37 (G): CA 46.700 46.700 46.823 -0.123 RESID 37 (G): H 7.760 7.760 7.737 0.023 RESID 38 (L): N 120.500 120.500 120.078 0.422 RESID 38 (L): HA 3.590 3.590 3.749 -0.159 RESID 38 (L): C 176.900 176.900 178.037 -1.137 RESID 38 (L): CA 56.500 56.500 56.026 0.474 RESID 38 (L): CB 41.600 41.600 42.410 -0.810 RESID 38 (L): H 7.720 7.720 7.411 0.309 RESID 39 (I): N 108.700 108.700 116.313 -7.613 RESID 39 (I): HA 4.190 4.190 4.025 0.165 RESID 39 (I): C 178.100 178.100 177.099 1.001 RESID 39 (I): CA 62.700 62.700 63.486 -0.786 RESID 39 (I): CB 38.500 38.500 37.962 0.537 RESID 39 (I): H 7.540 7.540 7.563 -0.023 RESID 40 (K): N 122.800 122.800 122.063 0.737 RESID 40 (K): HA 4.430 4.430 4.138 0.292 RESID 40 (K): CA 60.700 60.700 59.729 0.971 RESID 40 (K): CB 29.400 29.400 29.356 0.044 RESID 40 (K): H 7.600 7.600 8.413 -0.813 RESID 41 (P): HA 4.430 4.430 4.327 0.103 RESID 41 (P): C 178.700 178.700 178.709 -0.009 RESID 41 (P): CA 65.500 65.500 65.487 0.013 RESID 41 (P): CB 31.600 31.600 31.362 0.238 RESID 42 (L): N 114.400 114.400 118.528 -4.128 RESID 42 (L): HA 4.060 4.060 3.995 0.065 RESID 42 (L): C 178.800 178.800 179.137 -0.337 RESID 42 (L): CA 57.100 57.100 57.717 -0.617 RESID 42 (L): CB 40.300 40.300 41.056 -0.756 RESID 42 (L): H 7.200 7.200 7.692 -0.492 RESID 43 (E): N 119.200 119.200 118.308 0.892 RESID 43 (E): HA 3.920 3.920 3.969 -0.049 RESID 43 (E): C 179.100 179.100 178.835 0.265 RESID 43 (E): CA 59.500 59.500 59.767 -0.267 RESID 43 (E): CB 30.100 30.100 29.341 0.759 RESID 43 (E): H 8.120 8.120 7.938 0.182 RESID 44 (M): N 116.500 116.500 115.921 0.579 RESID 44 (M): HA 4.310 4.310 4.258 0.051 RESID 44 (M): C 177.900 177.900 177.674 0.226 RESID 44 (M): CA 57.600 57.600 57.868 -0.268 RESID 44 (M): CB 32.500 32.500 32.794 -0.294 RESID 44 (M): H 7.600 7.600 7.583 0.017 RESID 45 (L): N 119.900 119.900 118.276 1.624 RESID 45 (L): HA 4.150 4.150 4.244 -0.094 RESID 45 (L): C 178.000 178.000 178.378 -0.378 RESID 45 (L): CA 56.600 56.600 58.023 -1.423 RESID 45 (L): CB 42.000 42.000 42.763 -0.763 RESID 45 (L): H 7.620 7.620 7.846 -0.226 RESID 46 (Q): N 118.300 118.300 117.844 0.456 RESID 46 (Q): HA 4.020 4.020 4.136 -0.116 RESID 46 (Q): C 176.500 176.500 178.147 -1.647 RESID 46 (Q): CA 57.700 57.700 58.118 -0.418 RESID 46 (Q): CB 29.500 29.500 28.068 1.432 RESID 46 (Q): H 7.950 7.950 8.688 -0.738 RESID 47 (D): N 119.000 119.000 120.002 -1.002 RESID 47 (D): HA 4.570 4.570 4.354 0.216 RESID 47 (D): C 176.900 176.900 178.856 -1.956 RESID 47 (D): CA 55.300 55.300 56.988 -1.688 RESID 47 (D): CB 41.300 41.300 40.922 0.378 RESID 47 (D): H 7.890 7.890 7.678 0.212 RESID 48 (Q): N 119.500 119.500 116.726 2.774 RESID 48 (Q): HA 4.230 4.230 4.096 0.134 RESID 48 (Q): C 177.200 177.200 177.135 0.065 RESID 48 (Q): CA 56.700 56.700 57.428 -0.728 RESID 48 (Q): CB 29.300 29.300 29.314 -0.014 RESID 48 (Q): H 8.080 8.080 7.744 0.336 RESID 49 (G): N 108.100 108.100 105.991 2.109 RESID 49 (G): C 174.300 174.300 174.835 -0.535 RESID 49 (G): CA 46.000 46.000 45.671 0.329 RESID 49 (G): H 8.270 8.270 8.037 0.233 RESID 50 (K): N 120.200 120.200 118.113 2.087 RESID 50 (K): HA 4.320 4.320 4.176 0.144 RESID 50 (K): C 176.400 176.400 176.934 -0.534 RESID 50 (K): CA 56.500 56.500 57.513 -1.013 RESID 50 (K): CB 32.900 32.900 33.495 -0.594 RESID 50 (K): H 8.130 8.130 7.912 0.218 RESID 51 (R): N 121.300 121.300 117.764 3.536 RESID 51 (R): HA 4.460 4.460 4.404 0.056 RESID 51 (R): C 176.100 176.100 173.866 2.234 RESID 51 (R): CA 56.000 56.000 56.626 -0.626 RESID 51 (R): CB 31.200 31.200 32.432 -1.232 RESID 51 (R): H 8.260 8.260 7.597 0.663 RESID 52 (S): N 116.900 116.900 118.916 -2.016 RESID 52 (S): HA 4.550 4.550 4.766 -0.216 RESID 52 (S): C 173.900 173.900 173.128 0.772 RESID 52 (S): CA 57.800 57.800 58.243 -0.443 RESID 52 (S): CB 64.300 64.300 63.939 0.361 RESID 52 (S): H 8.150 8.150 8.590 -0.440 RESID 53 (V): N 124.300 124.300 126.424 -2.124 RESID 53 (V): HA 4.290 4.290 4.394 -0.104 RESID 53 (V): CA 60.400 60.400 58.992 1.409 RESID 53 (V): CB 32.500 32.500 32.888 -0.388 RESID 53 (V): H 8.420 8.420 8.062 0.358 RESID 54 (P): HA 4.490 4.490 4.544 -0.054 RESID 54 (P): C 176.600 176.600 176.460 0.140 RESID 54 (P): CA 62.500 62.500 62.529 -0.029 RESID 54 (P): CB 32.600 32.600 29.917 2.683 RESID 55 (S): N 119.500 119.500 116.686 2.814 RESID 55 (S): HA 4.370 4.370 4.292 0.078 RESID 55 (S): C 175.500 175.500 175.873 -0.373 RESID 55 (S): CA 58.200 58.200 58.325 -0.124 RESID 55 (S): CB 64.200 64.200 64.777 -0.577 RESID 55 (S): H 8.970 8.970 8.455 0.515 RESID 56 (E): N 123.000 123.000 121.554 1.446 RESID 56 (E): HA 4.140 4.140 4.172 -0.032 RESID 56 (E): C 179.300 179.300 178.718 0.582 RESID 56 (E): CA 59.700 59.700 59.222 0.478 RESID 56 (E): CB 29.200 29.200 29.747 -0.547 RESID 56 (E): H 9.030 9.030 8.924 0.106 RESID 57 (K): N 118.900 118.900 118.864 0.036 RESID 57 (K): HA 4.000 4.000 4.099 -0.099 RESID 57 (K): C 179.400 179.400 178.340 1.060 RESID 57 (K): CA 59.600 59.600 59.016 0.584 RESID 57 (K): CB 32.700 32.700 32.082 0.618 RESID 57 (K): H 8.150 8.150 7.548 0.602 RESID 58 (L): N 122.800 122.800 120.081 2.719 RESID 58 (L): HA 4.100 4.100 4.121 -0.021 RESID 58 (L): C 178.200 178.200 178.555 -0.355 RESID 58 (L): CA 58.300 58.300 58.288 0.012 RESID 58 (L): CB 40.500 40.500 41.297 -0.797 RESID 58 (L): H 8.420 8.420 7.933 0.487 RESID 59 (T): N 117.800 117.800 112.876 4.924 RESID 59 (T): HA 3.730 3.730 4.059 -0.329 RESID 59 (T): C 176.800 176.800 176.528 0.272 RESID 59 (T): CA 67.500 67.500 66.676 0.824 RESID 59 (T): CB 68.400 68.400 68.375 0.025 RESID 59 (T): H 8.600 8.600 7.850 0.750 RESID 60 (T): N 118.300 118.300 117.607 0.693 RESID 60 (T): HA 3.980 3.980 4.005 -0.025 RESID 60 (T): C 176.400 176.400 175.764 0.636 RESID 60 (T): CA 66.900 66.900 66.863 0.037 RESID 60 (T): CB 68.400 68.400 68.565 -0.165 RESID 60 (T): H 8.390 8.390 7.505 0.885 RESID 61 (A): N 124.900 124.900 124.768 0.132 RESID 61 (A): HA 4.120 4.120 4.093 0.027 RESID 61 (A): C 180.000 180.000 179.515 0.485 RESID 61 (A): CA 55.800 55.800 55.284 0.516 RESID 61 (A): CB 18.800 18.800 18.422 0.378 RESID 61 (A): H 8.090 8.090 7.766 0.324 RESID 62 (M): N 118.300 118.300 117.031 1.269 RESID 62 (M): HA 4.110 4.110 4.261 -0.151 RESID 62 (M): C 178.300 178.300 178.863 -0.563 RESID 62 (M): CA 59.600 59.600 59.557 0.043 RESID 62 (M): CB 32.500 32.500 32.148 0.352 RESID 62 (M): H 8.820 8.820 8.797 0.023 RESID 63 (N): N 119.500 119.500 119.058 0.442 RESID 63 (N): HA 4.580 4.580 4.542 0.038 RESID 63 (N): C 179.000 179.000 177.537 1.463 RESID 63 (N): CA 56.300 56.300 56.542 -0.242 RESID 63 (N): CB 37.700 37.700 38.625 -0.925 RESID 63 (N): H 8.320 8.320 8.591 -0.271 RESID 64 (R): N 122.500 122.500 120.335 2.165 RESID 64 (R): HA 4.190 4.190 4.161 0.029 RESID 64 (R): C 179.300 179.300 179.003 0.297 RESID 64 (R): CA 59.700 59.700 59.031 0.669 RESID 64 (R): CB 30.700 30.700 29.645 1.055 RESID 64 (R): H 8.560 8.560 8.435 0.125 RESID 65 (F): N 123.100 123.100 123.514 -0.414 RESID 65 (F): HA 4.470 4.470 4.450 0.020 RESID 65 (F): C 176.400 176.400 176.859 -0.459 RESID 65 (F): CA 60.600 60.600 59.117 1.484 RESID 65 (F): CB 39.400 39.400 39.318 0.082 RESID 65 (F): H 8.560 8.560 8.874 -0.314 RESID 66 (K): N 119.800 119.800 119.937 -0.137 RESID 66 (K): HA 3.620 3.620 3.790 -0.170 RESID 66 (K): C 177.600 177.600 178.743 -1.143 RESID 66 (K): CA 60.700 60.700 59.554 1.146 RESID 66 (K): CB 32.500 32.500 32.304 0.196 RESID 66 (K): H 8.610 8.610 8.474 0.136 RESID 67 (A): N 119.000 119.000 121.825 -2.825 RESID 67 (A): HA 4.230 4.230 4.050 0.180 RESID 67 (A): C 180.400 180.400 178.938 1.462 RESID 67 (A): CA 55.000 55.000 54.761 0.239 RESID 67 (A): CB 18.000 18.000 18.593 -0.593 RESID 67 (A): H 8.000 8.000 8.333 -0.333 RESID 68 (A): N 122.200 122.200 121.970 0.230 RESID 68 (A): HA 4.190 4.190 4.044 0.146 RESID 68 (A): C 179.800 179.800 179.665 0.135 RESID 68 (A): CA 55.200 55.200 54.828 0.372 RESID 68 (A): CB 17.800 17.800 18.477 -0.677 RESID 68 (A): H 7.950 7.950 8.224 -0.274 RESID 69 (L): N 118.900 118.900 118.767 0.133 RESID 69 (L): HA 3.850 3.850 3.874 -0.024 RESID 69 (L): C 179.200 179.200 178.682 0.518 RESID 69 (L): CA 57.500 57.500 58.339 -0.839 RESID 69 (L): CB 41.400 41.400 41.419 -0.019 RESID 69 (L): H 8.020 8.020 8.166 -0.146 RESID 70 (E): N 120.500 120.500 118.101 2.399 RESID 70 (E): HA 3.940 3.940 3.827 0.113 RESID 70 (E): C 180.500 180.500 179.110 1.390 RESID 70 (E): CA 59.900 59.900 60.038 -0.138 RESID 70 (E): CB 29.200 29.200 28.874 0.326 RESID 70 (E): H 8.590 8.590 8.010 0.580 RESID 71 (E): N 122.200 122.200 119.648 2.552 RESID 71 (E): HA 4.070 4.070 4.089 -0.019 RESID 71 (E): C 179.600 179.600 178.413 1.187 RESID 71 (E): CA 59.400 59.400 59.599 -0.199 RESID 71 (E): CB 29.400 29.400 28.900 0.500 RESID 71 (E): H 8.300 8.300 7.592 0.708 RESID 72 (A): N 122.800 122.800 121.670 1.130 RESID 72 (A): HA 3.890 3.890 4.046 -0.156 RESID 72 (A): C 178.500 178.500 179.726 -1.226 RESID 72 (A): CA 55.700 55.700 55.256 0.444 RESID 72 (A): CB 17.200 17.200 17.717 -0.517 RESID 72 (A): H 8.330 8.330 7.597 0.733 RESID 73 (N): N 115.700 115.700 117.348 -1.648 RESID 73 (N): HA 4.450 4.450 4.318 0.132 RESID 73 (N): C 177.600 177.600 177.756 -0.156 RESID 73 (N): CA 56.300 56.300 56.699 -0.399 RESID 73 (N): CB 38.900 38.900 38.425 0.475 RESID 73 (N): H 8.460 8.460 8.751 -0.291 RESID 74 (G): N 105.500 105.500 108.441 -2.941 RESID 74 (G): C 177.100 177.100 176.457 0.643 RESID 74 (G): CA 47.000 47.000 46.876 0.124 RESID 74 (G): H 8.070 8.070 8.585 -0.515 RESID 75 (E): N 123.500 123.500 122.671 0.829 RESID 75 (E): HA 4.110 4.110 3.918 0.192 RESID 75 (E): C 178.500 178.500 179.338 -0.838 RESID 75 (E): CA 58.700 58.700 59.254 -0.554 RESID 75 (E): CB 29.900 29.900 29.608 0.292 RESID 75 (E): H 8.110 8.110 8.472 -0.362 RESID 76 (I): N 120.300 120.300 118.859 1.441 RESID 76 (I): HA 3.820 3.820 3.871 -0.051 RESID 76 (I): C 178.300 178.300 177.100 1.200 RESID 76 (I): CA 65.500 65.500 65.301 0.199 RESID 76 (I): CB 37.900 37.900 38.158 -0.258 RESID 76 (I): H 8.330 8.330 8.627 -0.297 RESID 77 (E): N 119.400 119.400 118.198 1.202 RESID 77 (E): HA 3.920 3.920 3.938 -0.018 RESID 77 (E): C 180.200 180.200 178.283 1.917 RESID 77 (E): CA 59.700 59.700 58.657 1.043 RESID 77 (E): CB 29.300 29.300 30.093 -0.793 RESID 77 (E): H 7.860 7.860 7.819 0.041 RESID 78 (K): N 121.600 121.600 118.062 3.538 RESID 78 (K): HA 3.900 3.900 4.030 -0.130 RESID 78 (K): C 179.200 179.200 178.263 0.937 RESID 78 (K): CA 59.900 59.900 58.340 1.560 RESID 78 (K): CB 32.300 32.300 32.189 0.111 RESID 78 (K): H 7.760 7.760 8.262 -0.502 RESID 79 (F): N 115.900 115.900 116.824 -0.924 RESID 79 (F): HA 4.680 4.680 4.664 0.016 RESID 79 (F): C 174.100 174.100 175.753 -1.653 RESID 79 (F): CA 58.200 58.200 56.696 1.504 RESID 79 (F): CB 36.900 36.900 38.635 -1.735 RESID 79 (F): H 8.170 8.170 7.582 0.588 RESID 80 (S): N 113.300 113.300 114.571 -1.271 RESID 80 (S): HA 4.500 4.500 4.319 0.181 RESID 80 (S): C 173.700 173.700 174.714 -1.014 RESID 80 (S): CA 60.500 60.500 59.514 0.986 RESID 80 (S): CB 63.400 63.400 63.891 -0.491 RESID 80 (S): H 7.700 7.700 7.361 0.339 RESID 81 (N): N 119.500 119.500 121.023 -1.523 RESID 81 (N): HA 4.970 4.970 4.709 0.261 RESID 81 (N): CA 52.100 52.100 52.601 -0.501 RESID 81 (N): CB 40.300 40.300 39.487 0.813 RESID 81 (N): H 7.290 7.290 7.842 -0.552 RESID 82 (R): N 127.400 127.400 126.446 0.954 RESID 82 (R): HA 3.590 3.590 3.020 0.570 RESID 82 (R): C 177.700 177.700 177.212 0.488 RESID 82 (R): CA 59.800 59.800 59.020 0.780 RESID 82 (R): CB 30.100 30.100 28.924 1.175 RESID 82 (R): H 9.050 9.050 8.626 0.424 RESID 83 (S): N 114.600 114.600 113.328 1.272 RESID 83 (S): HA 3.930 3.930 4.190 -0.260 RESID 83 (S): C 177.100 177.100 175.752 1.348 RESID 83 (S): CA 62.200 62.200 60.444 1.756 RESID 83 (S): CB 62.000 62.000 62.913 -0.913 RESID 83 (S): H 8.390 8.390 8.339 0.051 RESID 84 (N): N 119.700 119.700 119.144 0.556 RESID 84 (N): HA 4.600 4.600 4.739 -0.139 RESID 84 (N): C 179.100 179.100 177.539 1.561 RESID 84 (N): CA 55.400 55.400 55.323 0.077 RESID 84 (N): CB 37.600 37.600 38.557 -0.957 RESID 84 (N): H 7.980 7.980 8.002 -0.022 RESID 85 (I): N 122.100 122.100 122.217 -0.117 RESID 85 (I): HA 3.820 3.820 4.121 -0.301 RESID 85 (I): C 176.900 176.900 177.447 -0.547 RESID 85 (I): CA 64.700 64.700 64.614 0.086 RESID 85 (I): CB 37.400 37.400 37.224 0.176 RESID 85 (I): H 7.760 7.760 7.806 -0.046 RESID 86 (C): N 119.200 119.200 116.643 2.557 RESID 86 (C): HA 3.940 3.940 3.682 0.258 RESID 86 (C): C 177.400 177.400 177.019 0.381 RESID 86 (C): CA 63.800 63.800 62.282 1.518 RESID 86 (C): CB 26.900 26.900 27.014 -0.114 RESID 86 (C): H 8.330 8.330 7.972 0.358 RESID 87 (R): N 119.200 119.200 120.618 -1.418 RESID 87 (R): HA 4.020 4.020 4.148 -0.128 RESID 87 (R): C 178.500 178.500 178.502 -0.002 RESID 87 (R): CA 59.500 59.500 59.226 0.274 RESID 87 (R): CB 30.300 30.300 30.337 -0.037 RESID 87 (R): H 7.900 7.900 7.665 0.235 RESID 88 (F): N 120.300 120.300 121.727 -1.427 RESID 88 (F): HA 4.220 4.220 4.337 -0.117 RESID 88 (F): C 177.200 177.200 176.379 0.821 RESID 88 (F): CA 61.500 61.500 60.608 0.892 RESID 88 (F): CB 39.800 39.800 38.722 1.078 RESID 88 (F): H 7.760 7.760 8.101 -0.341 RESID 89 (L): N 117.900 117.900 118.164 -0.264 RESID 89 (L): HA 3.640 3.640 3.197 0.443 RESID 89 (L): C 178.700 178.700 178.351 0.349 RESID 89 (L): CA 57.400 57.400 57.430 -0.030 RESID 89 (L): CB 41.600 41.600 41.091 0.509 RESID 89 (L): H 8.590 8.590 7.917 0.673 RESID 90 (T): N 112.000 112.000 112.780 -0.780 RESID 90 (T): HA 3.980 3.980 3.961 0.019 RESID 90 (T): C 174.900 174.900 176.286 -1.386 RESID 90 (T): CA 65.200 65.200 64.794 0.406 RESID 90 (T): CB 69.300 69.300 69.104 0.196 RESID 90 (T): H 7.690 7.690 7.351 0.339 RESID 91 (A): N 122.400 122.400 122.077 0.323 RESID 91 (A): HA 4.270 4.270 4.239 0.031 RESID 91 (A): C 177.500 177.500 177.277 0.223 RESID 91 (A): CA 53.000 53.000 52.545 0.455 RESID 91 (A): CB 20.000 20.000 19.146 0.854 RESID 91 (A): H 7.220 7.220 7.778 -0.558 RESID 92 (S): N 112.900 112.900 113.156 -0.256 RESID 92 (S): HA 4.130 4.130 4.235 -0.105 RESID 92 (S): CA 57.600 57.600 58.612 -1.012 RESID 92 (S): CB 64.000 64.000 62.062 1.938 RESID 92 (S): H 7.510 7.510 7.721 -0.211 RESID 93 (Q): N 125.700 125.700 122.431 3.269 RESID 93 (Q): HA 4.200 4.200 4.147 0.053 RESID 93 (Q): C 176.700 176.700 176.638 0.062 RESID 93 (Q): CA 57.700 57.700 58.989 -1.289 RESID 93 (Q): CB 29.000 29.000 29.307 -0.307 RESID 93 (Q): H 8.710 8.710 8.230 0.480 RESID 94 (D): N 116.400 116.400 115.361 1.039 RESID 94 (D): HA 4.560 4.560 4.868 -0.308 RESID 94 (D): CA 54.000 54.000 53.795 0.205 RESID 94 (D): CB 41.700 41.700 41.268 0.432 RESID 94 (D): H 7.800 7.800 8.608 -0.808 RESID 95 (K): N 114.300 114.300 114.959 -0.659 RESID 95 (K): H 8.290 8.290 8.342 -0.052 RESID 96 (I): HA 4.320 4.320 4.480 -0.160 RESID 96 (I): C 177.000 177.000 176.629 0.371 RESID 96 (I): CA 60.800 60.800 59.812 0.988 RESID 96 (I): CB 38.100 38.100 40.286 -2.186 RESID 97 (L): N 131.100 131.100 128.280 2.820 RESID 97 (L): HA 3.120 3.120 3.050 0.070 RESID 97 (L): C 177.200 177.200 176.356 0.844 RESID 97 (L): CA 58.000 58.000 57.806 0.194 RESID 97 (L): CB 42.900 42.900 41.869 1.031 RESID 97 (L): H 8.620 8.620 9.311 -0.691 RESID 98 (F): N 113.600 113.600 110.264 3.336 RESID 98 (F): HA 5.100 5.100 4.981 0.119 RESID 98 (F): C 175.400 175.400 175.133 0.267 RESID 98 (F): CA 55.700 55.700 54.384 1.316 RESID 98 (F): CB 37.600 37.600 37.477 0.123 RESID 98 (F): H 8.450 8.450 7.825 0.625 RESID 99 (K): N 119.500 119.500 124.300 -4.800 RESID 99 (K): HA 3.880 3.880 3.918 -0.038 RESID 99 (K): C 178.900 178.900 177.912 0.988 RESID 99 (K): CA 61.100 61.100 60.558 0.542 RESID 99 (K): CB 33.500 33.500 32.104 1.396 RESID 99 (K): H 6.790 6.790 7.499 -0.709 RESID 100 (D): N 117.800 117.800 117.606 0.194 RESID 100 (D): HA 4.610 4.610 4.432 0.178 RESID 100 (D): C 179.000 179.000 178.582 0.418 RESID 100 (D): CA 57.800 57.800 57.187 0.613 RESID 100 (D): CB 40.400 40.400 40.666 -0.266 RESID 100 (D): H 8.520 8.520 8.644 -0.124 RESID 101 (V): N 122.600 122.600 119.599 3.001 RESID 101 (V): HA 3.860 3.860 3.891 -0.031 RESID 101 (V): C 177.100 177.100 177.735 -0.635 RESID 101 (V): CA 65.700 65.700 66.508 -0.808 RESID 101 (V): CB 32.300 32.300 32.518 -0.218 RESID 101 (V): H 8.210 8.210 7.523 0.687 RESID 102 (N): N 121.000 121.000 118.048 2.952 RESID 102 (N): HA 4.560 4.560 4.842 -0.282 RESID 102 (N): C 178.500 178.500 177.818 0.682 RESID 102 (N): CA 56.200 56.200 56.359 -0.159 RESID 102 (N): CB 37.900 37.900 37.773 0.127 RESID 102 (N): H 9.060 9.060 8.732 0.328 RESID 103 (R): N 120.700 120.700 119.027 1.673 RESID 103 (R): HA 4.160 4.160 4.246 -0.086 RESID 103 (R): C 177.900 177.900 177.821 0.079 RESID 103 (R): CA 59.100 59.100 58.654 0.446 RESID 103 (R): CB 29.900 29.900 30.365 -0.465 RESID 103 (R): H 7.640 7.640 8.484 -0.844 RESID 104 (K): N 119.700 119.700 120.729 -1.029 RESID 104 (K): HA 4.190 4.190 4.315 -0.125 RESID 104 (K): C 179.300 179.300 178.806 0.494 RESID 104 (K): CA 60.100 60.100 59.206 0.894 RESID 104 (K): CB 32.500 32.500 32.795 -0.295 RESID 104 (K): H 7.960 7.960 7.608 0.352 RESID 105 (L): N 118.200 118.200 121.051 -2.851 RESID 105 (L): HA 4.040 4.040 4.216 -0.176 RESID 105 (L): C 178.400 178.400 178.657 -0.257 RESID 105 (L): CA 58.500 58.500 58.258 0.242 RESID 105 (L): CB 42.500 42.500 41.960 0.540 RESID 105 (L): H 8.990 8.990 9.055 -0.065 RESID 106 (S): N 111.700 111.700 114.105 -2.405 RESID 106 (S): HA 3.870 3.870 4.439 -0.569 RESID 106 (S): C 177.500 177.500 176.609 0.891 RESID 106 (S): CA 61.400 61.400 62.044 -0.643 RESID 106 (S): CB 62.600 62.600 62.905 -0.305 RESID 106 (S): H 7.980 7.980 7.817 0.163 RESID 107 (D): N 122.000 122.000 122.817 -0.817 RESID 107 (D): HA 4.440 4.440 4.305 0.135 RESID 107 (D): C 179.700 179.700 178.685 1.015 RESID 107 (D): CA 57.900 57.900 58.006 -0.106 RESID 107 (D): CB 40.600 40.600 40.628 -0.028 RESID 107 (D): H 8.500 8.500 7.726 0.774 RESID 108 (V): N 119.200 119.200 119.663 -0.463 RESID 108 (V): HA 4.010 4.010 3.740 0.270 RESID 108 (V): C 178.400 178.400 177.599 0.801 RESID 108 (V): CA 65.600 65.600 66.857 -1.257 RESID 108 (V): CB 31.500 31.500 31.800 -0.300 RESID 108 (V): H 8.830 8.830 7.776 1.054 RESID 109 (W): N 121.900 121.900 121.639 0.261 RESID 109 (W): HA 4.270 4.270 3.891 0.379 RESID 109 (W): C 178.000 178.000 177.619 0.381 RESID 109 (W): CA 60.100 60.100 59.964 0.136 RESID 109 (W): CB 29.700 29.700 29.429 0.271 RESID 109 (W): H 8.710 8.710 7.874 0.836 RESID 110 (K): N 119.500 119.500 118.382 1.118 RESID 110 (K): HA 3.630 3.630 3.699 -0.069 RESID 110 (K): C 178.000 178.000 179.117 -1.117 RESID 110 (K): CA 60.500 60.500 59.762 0.738 RESID 110 (K): CB 32.200 32.200 32.071 0.130 RESID 110 (K): H 8.010 8.010 7.856 0.154 RESID 111 (E): N 116.700 116.700 118.152 -1.452 RESID 111 (E): HA 4.010 4.010 4.116 -0.106 RESID 111 (E): C 178.400 178.400 178.611 -0.211 RESID 111 (E): CA 58.800 58.800 58.162 0.638 RESID 111 (E): CB 30.400 30.400 30.022 0.378 RESID 111 (E): H 7.000 7.000 7.710 -0.710 RESID 112 (L): N 119.000 119.000 121.764 -2.764 RESID 112 (L): HA 3.740 3.740 4.135 -0.395 RESID 112 (L): C 177.600 177.600 177.818 -0.218 RESID 112 (L): CA 57.800 57.800 57.277 0.523 RESID 112 (L): CB 42.200 42.200 42.114 0.087 RESID 112 (L): H 8.380 8.380 8.268 0.112 RESID 113 (S): N 113.100 113.100 115.111 -2.011 RESID 113 (S): HA 3.190 3.190 3.581 -0.391 RESID 113 (S): C 176.300 176.300 176.082 0.218 RESID 113 (S): CA 61.600 61.600 61.451 0.149 RESID 113 (S): CB 61.800 61.800 62.148 -0.347 RESID 113 (S): H 8.490 8.490 8.062 0.428 RESID 114 (L): N 121.500 121.500 121.514 -0.014 RESID 114 (L): HA 4.020 4.020 4.049 -0.029 RESID 114 (L): C 179.100 179.100 177.756 1.344 RESID 114 (L): CA 58.000 58.000 57.178 0.822 RESID 114 (L): CB 41.800 41.800 40.490 1.310 RESID 114 (L): H 6.810 6.810 7.130 -0.320 RESID 115 (L): N 118.200 118.200 118.391 -0.191 RESID 115 (L): HA 4.060 4.060 3.975 0.085 RESID 115 (L): C 179.600 179.600 179.104 0.496 RESID 115 (L): CA 57.700 57.700 56.955 0.746 RESID 115 (L): CB 43.100 43.100 41.789 1.311 RESID 115 (L): H 7.270 7.270 7.160 0.110 RESID 116 (L): N 118.700 118.700 120.544 -1.844 RESID 116 (L): HA 3.850 3.850 3.797 0.053 RESID 116 (L): C 179.300 179.300 179.025 0.275 RESID 116 (L): CA 57.600 57.600 58.195 -0.595 RESID 116 (L): CB 41.400 41.400 41.693 -0.293 RESID 116 (L): H 8.440 8.440 7.931 0.509 RESID 117 (Q): N 119.500 119.500 116.679 2.821 RESID 117 (Q): HA 4.340 4.340 4.215 0.125 RESID 117 (Q): C 178.200 178.200 178.653 -0.453 RESID 117 (Q): CA 58.800 58.800 58.918 -0.118 RESID 117 (Q): CB 28.800 28.800 28.621 0.179 RESID 117 (Q): H 8.030 8.030 8.153 -0.123 RESID 118 (V): N 117.600 117.600 118.907 -1.307 RESID 118 (V): HA 3.840 3.840 3.846 -0.006 RESID 118 (V): C 177.900 177.900 177.309 0.591 RESID 118 (V): CA 65.400 65.400 65.281 0.119 RESID 118 (V): CB 32.900 32.900 31.732 1.168 RESID 118 (V): H 8.110 8.110 7.573 0.537 RESID 119 (E): N 116.900 116.900 117.644 -0.744 RESID 119 (E): HA 4.310 4.310 4.175 0.135 RESID 119 (E): C 177.700 177.700 178.441 -0.741 RESID 119 (E): CA 58.400 58.400 58.313 0.087 RESID 119 (E): CB 30.700 30.700 29.834 0.866 RESID 119 (E): H 8.620 8.620 8.362 0.258 RESID 120 (Q): N 113.300 113.300 116.529 -3.229 RESID 120 (Q): HA 4.450 4.450 4.354 0.096 RESID 120 (Q): C 174.700 174.700 176.430 -1.730 RESID 120 (Q): CA 54.500 54.500 56.179 -1.679 RESID 120 (Q): CB 28.600 28.600 29.724 -1.124 RESID 120 (Q): H 7.350 7.350 8.033 -0.683 RESID 121 (R): N 114.800 114.800 114.856 -0.056 RESID 121 (R): HA 4.120 4.120 4.132 -0.012 RESID 121 (R): C 175.600 175.600 175.753 -0.153 RESID 121 (R): CA 56.600 56.600 57.200 -0.600 RESID 121 (R): CB 27.700 27.700 27.078 0.622 RESID 121 (R): H 7.410 7.410 8.081 -0.671 RESID 122 (M): N 120.300 120.300 118.117 2.183 RESID 122 (M): HA 4.600 4.600 4.850 -0.250 RESID 122 (M): CA 53.700 53.700 53.514 0.186 RESID 122 (M): CB 34.700 34.700 32.815 1.885 RESID 122 (M): H 7.760 7.760 7.486 0.274 RESID 123 (P): HA 4.480 4.480 4.611 -0.131 RESID 123 (P): C 176.300 176.300 175.577 0.723 RESID 123 (P): CA 62.800 62.800 63.413 -0.614 RESID 123 (P): CB 31.300 31.300 31.805 -0.505 RESID 124 (V): N 120.000 120.000 123.187 -3.187 RESID 124 (V): HA 4.080 4.080 4.416 -0.336 RESID 124 (V): C 175.800 175.800 175.167 0.633 RESID 124 (V): CA 61.700 61.700 60.457 1.243 RESID 124 (V): CB 33.100 33.100 34.435 -1.335 RESID 124 (V): H 8.080 8.080 8.339 -0.259 RESID 125 (S): N 121.200 121.200 119.563 1.637 RESID 125 (S): HA 4.800 4.800 4.886 -0.086 RESID 125 (S): CA 56.200 56.200 56.485 -0.285 RESID 125 (S): CB 63.700 63.700 63.431 0.269 RESID 125 (S): H 8.380 8.380 8.191 0.189 RESID 126 (P): HA 4.480 4.480 4.446 0.034 RESID 126 (P): C 177.100 177.100 175.901 1.199 RESID 126 (P): CA 63.400 63.400 63.089 0.311 RESID 126 (P): CB 31.900 31.900 29.513 2.387 RESID 127 (I): N 119.900 119.900 119.414 0.486 RESID 127 (I): HA 4.140 4.140 4.134 0.006 RESID 127 (I): C 176.300 176.300 177.048 -0.748 RESID 127 (I): CA 61.300 61.300 61.609 -0.309 RESID 127 (I): CB 38.800 38.800 35.595 3.205 RESID 127 (I): H 8.050 8.050 8.917 -0.867 RESID 128 (S): N 119.000 119.000 116.612 2.388 RESID 128 (S): HA 4.400 4.400 4.108 0.292 RESID 128 (S): C 174.600 174.600 175.950 -1.350 RESID 128 (S): CA 58.300 58.300 61.403 -3.103 RESID 128 (S): CB 63.600 63.600 63.364 0.236 RESID 128 (S): H 8.230 8.230 8.900 -0.670 RESID 129 (Q): N 122.600 122.600 118.045 4.555 RESID 129 (Q): HA 4.230 4.230 4.295 -0.065 RESID 129 (Q): C 176.200 176.200 176.970 -0.770 RESID 129 (Q): CA 56.300 56.300 56.745 -0.445 RESID 129 (Q): CB 29.100 29.100 28.973 0.128 RESID 129 (Q): H 8.340 8.340 8.143 0.197 RESID 130 (G): N 109.200 109.200 106.018 3.182 RESID 130 (G): C 175.100 175.100 174.086 1.014 RESID 130 (G): CA 45.200 45.200 44.844 0.355 RESID 130 (G): H 8.150 8.150 8.386 -0.236 RESID 131 (A): N 124.700 124.700 123.698 1.002 RESID 131 (A): HA 4.230 4.230 3.015 1.215 RESID 131 (A): C 178.700 178.700 176.952 1.748 RESID 131 (A): CA 53.800 53.800 52.012 1.788 RESID 131 (A): CB 18.900 18.900 18.401 0.499 RESID 131 (A): H 8.070 8.070 7.782 0.288 RESID 132 (S): N 113.200 113.200 113.897 -0.697 RESID 132 (S): HA 4.580 4.580 4.423 0.157 RESID 132 (S): C 175.700 175.700 175.761 -0.061 RESID 132 (S): CA 58.500 58.500 59.004 -0.504 RESID 132 (S): CB 63.800 63.800 62.479 1.321 RESID 132 (S): H 8.340 8.340 7.955 0.385 RESID 133 (W): N 122.800 122.800 122.879 -0.079 RESID 133 (W): HA 4.530 4.530 4.358 0.172 RESID 133 (W): C 178.200 178.200 177.941 0.259 RESID 133 (W): CA 58.900 58.900 59.782 -0.882 RESID 133 (W): CB 29.200 29.200 27.331 1.869 RESID 133 (W): H 8.380 8.380 7.132 1.248 RESID 134 (A): N 120.600 120.600 119.924 0.676 RESID 134 (A): HA 4.250 4.250 3.898 0.352 RESID 134 (A): C 180.700 180.700 180.178 0.522 RESID 134 (A): CA 55.700 55.700 55.047 0.653 RESID 134 (A): CB 18.000 18.000 17.931 0.069 RESID 134 (A): H 8.420 8.420 8.561 -0.141 RESID 135 (Q): N 118.900 118.900 118.042 0.858 RESID 135 (Q): HA 4.100 4.100 4.051 0.049 RESID 135 (Q): C 179.200 179.200 178.845 0.355 RESID 135 (Q): CA 59.000 59.000 59.063 -0.063 RESID 135 (Q): CB 28.500 28.500 28.620 -0.120 RESID 135 (Q): H 7.860 7.860 7.902 -0.042 RESID 136 (E): N 120.900 120.900 119.646 1.254 RESID 136 (E): HA 3.820 3.820 4.141 -0.321 RESID 136 (E): C 177.800 177.800 179.064 -1.264 RESID 136 (E): CA 59.000 59.000 59.154 -0.154 RESID 136 (E): CB 30.000 30.000 29.742 0.258 RESID 136 (E): H 7.720 7.720 8.004 -0.284 RESID 137 (D): N 118.200 118.200 120.247 -2.047 RESID 137 (D): HA 4.460 4.460 4.651 -0.191 RESID 137 (D): C 178.100 178.100 178.805 -0.705 RESID 137 (D): CA 57.200 57.200 57.480 -0.280 RESID 137 (D): CB 40.100 40.100 40.663 -0.564 RESID 137 (D): H 8.800 8.800 8.854 -0.054 RESID 138 (Q): N 116.900 116.900 118.642 -1.742 RESID 138 (Q): HA 3.880 3.880 4.109 -0.229 RESID 138 (Q): C 178.400 178.400 178.244 0.156 RESID 138 (Q): CA 58.900 58.900 58.460 0.440 RESID 138 (Q): CB 28.700 28.700 28.135 0.565 RESID 138 (Q): H 7.510 7.510 7.893 -0.383 RESID 139 (Q): N 119.500 119.500 119.370 0.130 RESID 139 (Q): HA 4.110 4.110 4.081 0.029 RESID 139 (Q): C 178.900 178.900 178.775 0.125 RESID 139 (Q): CA 58.900 58.900 58.695 0.205 RESID 139 (Q): CB 28.600 28.600 28.313 0.287 RESID 139 (Q): H 7.520 7.520 7.646 -0.126 RESID 140 (D): N 121.700 121.700 119.220 2.480 RESID 140 (D): HA 4.020 4.020 4.588 -0.568 RESID 140 (D): C 177.700 177.700 178.013 -0.313 RESID 140 (D): CA 57.300 57.300 56.669 0.631 RESID 140 (D): CB 40.700 40.700 41.381 -0.681 RESID 140 (D): H 9.130 9.130 8.207 0.923 RESID 141 (A): N 121.000 121.000 124.372 -3.372 RESID 141 (A): HA 4.250 4.250 4.157 0.093 RESID 141 (A): C 180.800 180.800 178.768 2.032 RESID 141 (A): CA 55.400 55.400 55.179 0.221 RESID 141 (A): CB 19.500 19.500 18.550 0.950 RESID 141 (A): H 8.720 8.720 8.041 0.679 RESID 142 (D): N 119.100 119.100 117.640 1.460 RESID 142 (D): HA 4.430 4.430 4.312 0.118 RESID 142 (D): C 178.600 178.600 178.452 0.148 RESID 142 (D): CA 57.600 57.600 57.905 -0.305 RESID 142 (D): CB 41.300 41.300 40.738 0.562 RESID 142 (D): H 7.850 7.850 8.504 -0.654 RESID 143 (E): N 119.500 119.500 118.079 1.421 RESID 143 (E): HA 4.030 4.030 4.182 -0.152 RESID 143 (E): C 180.100 180.100 178.686 1.414 RESID 143 (E): CA 59.700 59.700 58.877 0.823 RESID 143 (E): CB 29.600 29.600 29.667 -0.067 RESID 143 (E): H 7.860 7.860 7.683 0.177 RESID 144 (D): N 121.000 121.000 120.867 0.133 RESID 144 (D): HA 4.650 4.650 4.396 0.254 RESID 144 (D): C 179.500 179.500 178.376 1.124 RESID 144 (D): CA 57.500 57.500 57.488 0.012 RESID 144 (D): CB 41.100 41.100 40.958 0.142 RESID 144 (D): H 8.840 8.840 8.193 0.647 RESID 145 (R): N 121.400 121.400 118.064 3.336 RESID 145 (R): HA 4.130 4.130 3.940 0.190 RESID 145 (R): C 178.700 178.700 178.842 -0.142 RESID 145 (R): CA 59.500 59.500 59.402 0.098 RESID 145 (R): CB 29.600 29.600 29.523 0.076 RESID 145 (R): H 8.510 8.510 8.101 0.409 RESID 146 (R): N 119.400 119.400 119.202 0.198 RESID 146 (R): HA 4.110 4.110 4.143 -0.033 RESID 146 (R): C 178.400 178.400 178.498 -0.098 RESID 146 (R): CA 59.400 59.400 58.568 0.832 RESID 146 (R): CB 30.200 30.200 29.765 0.436 RESID 146 (R): H 7.680 7.680 7.856 -0.176 RESID 147 (A): N 120.300 120.300 123.064 -2.764 RESID 147 (A): HA 4.310 4.310 4.091 0.219 RESID 147 (A): C 179.500 179.500 179.025 0.475 RESID 147 (A): CA 54.100 54.100 54.822 -0.722 RESID 147 (A): CB 19.100 19.100 18.317 0.783 RESID 147 (A): H 7.840 7.840 8.133 -0.293 RESID 148 (F): N 119.900 119.900 116.594 3.306 RESID 148 (F): HA 4.390 4.390 4.389 0.001 RESID 148 (F): C 176.900 176.900 177.780 -0.880 RESID 148 (F): CA 60.500 60.500 60.296 0.204 RESID 148 (F): CB 39.700 39.700 38.858 0.842 RESID 148 (F): H 8.210 8.210 7.869 0.341 RESID 149 (Q): N 118.500 118.500 119.759 -1.259 RESID 149 (Q): HA 4.130 4.130 4.046 0.084 RESID 149 (Q): C 176.400 176.400 177.356 -0.956 RESID 149 (Q): CA 56.900 56.900 58.566 -1.666 RESID 149 (Q): CB 28.900 28.900 29.293 -0.393 RESID 149 (Q): H 7.960 7.960 8.474 -0.514 RESID 150 (M): N 118.000 118.000 112.529 5.471 RESID 150 (M): HA 4.360 4.360 4.685 -0.325 RESID 150 (M): C 176.300 176.300 176.065 0.235 RESID 150 (M): CA 56.000 56.000 55.426 0.574 RESID 150 (M): CB 32.800 32.800 35.642 -2.842 RESID 150 (M): H 7.760 7.760 7.540 0.220 RESID 151 (L): N 121.200 121.200 121.652 -0.452 RESID 151 (L): HA 4.270 4.270 4.157 0.114 RESID 151 (L): C 177.100 177.100 175.889 1.211 RESID 151 (L): CA 55.400 55.400 56.017 -0.617 RESID 151 (L): CB 42.300 42.300 40.397 1.903 RESID 151 (L): H 7.690 7.690 7.708 -0.018 RESID 152 (R): N 121.800 121.800 123.127 -1.327 RESID 152 (R): HA 4.240 4.240 4.430 -0.190 RESID 152 (R): C 176.000 176.000 175.824 0.176 RESID 152 (R): CA 56.200 56.200 56.233 -0.033 RESID 152 (R): CB 30.900 30.900 31.313 -0.413 RESID 152 (R): H 8.120 8.120 8.540 -0.420 RESID 153 (R): N 123.100 123.100 123.379 -0.279 RESID 153 (R): HA 4.360 4.360 4.494 -0.134 RESID 153 (R): C 174.900 174.900 175.673 -0.773 RESID 153 (R): CA 56.000 56.000 55.424 0.576 RESID 153 (R): CB 31.000 31.000 29.276 1.724 RESID 153 (R): H 8.380 8.380 8.249 0.131 N HA C CA CB H RESID 3 (N): 2.118 -0.009 1.232 0.896 0.870 -0.674 RESID 4 (L): -2.770 0.019 -0.484 -0.282 0.194 0.321 RESID 5 (K): 2.546 -0.148 0.125 1.793 0.261 0.134 RESID 6 (H): -1.359 -0.067 0.515 -0.273 0.526 -0.023 RESID 7 (I): -1.128 -0.051 -0.955 0.238 0.638 -0.487 RESID 8 (I): 0.860 0.100 -0.039 0.006 1.029 -0.448 RESID 9 (T): 1.128 -0.073 -0.082 0.765 0.002 0.634 RESID 10 (L): 0.751 -0.077 0.494 1.144 1.079 0.413 RESID 11 (G): 0.692 ----- -1.226 0.478 ----- 0.151 RESID 12 (Q): 0.071 -0.393 1.012 1.952 -0.706 0.517 RESID 13 (V): 0.500 0.016 0.681 0.063 0.492 0.445 RESID 14 (I): 2.149 -0.053 0.589 0.339 0.698 0.063 RESID 15 (H): 0.719 -0.500 -0.892 2.257 -0.100 0.687 RESID 16 (K): -1.852 -0.078 0.263 0.667 0.362 -0.434 RESID 17 (R): -1.555 -0.245 2.049 0.040 0.246 -0.633 RESID 18 (C): 2.032 -0.437 -0.009 5.075 0.900 0.902 RESID 19 (E): -2.655 -0.250 -0.510 -0.518 0.507 -0.336 RESID 20 (E): 1.507 -0.027 0.041 -0.095 0.762 -0.376 RESID 21 (M): 0.520 -0.106 1.550 0.539 0.703 -0.390 RESID 22 (K): -1.845 -0.470 -0.072 1.990 0.284 -0.076 RESID 23 (Y): -2.186 0.194 -1.843 -2.889 0.606 -0.506 RESID 24 (C): -5.255 -0.587 -1.344 0.385 -0.496 -0.614 RESID 25 (K): -3.094 -0.315 1.408 1.322 0.955 -0.559 RESID 26 (K): 1.849 0.023 1.727 -0.664 -1.586 2.244 RESID 27 (Q): 2.371 -0.705 1.742 0.122 2.917 2.025 RESID 28 (C): -0.005 0.367 -0.460 0.942 -0.325 0.432 RESID 29 (R): -0.736 -0.105 0.201 0.020 -0.013 0.044 RESID 30 (R): 0.510 -0.244 -0.488 -0.800 -1.049 0.318 RESID 31 (L): -1.136 0.376 0.269 0.774 -0.019 -0.840 RESID 32 (G): -0.293 ----- -0.097 1.120 ----- -0.427 RESID 33 (H): -1.979 -0.008 1.515 -0.819 0.497 0.355 RESID 34 (R): 3.047 -0.098 0.988 -0.042 0.342 0.048 RESID 35 (V): -2.202 -0.107 -0.097 1.437 -0.092 0.619 RESID 36 (L): -1.525 0.205 0.449 0.155 0.318 -0.812 RESID 37 (G): -0.119 ----- 0.416 -0.123 ----- 0.023 RESID 38 (L): 0.422 -0.159 -1.137 0.474 -0.810 0.309 RESID 39 (I): -7.613 0.165 1.001 -0.786 0.537 -0.023 RESID 40 (K): 0.737 0.292 ----- 0.971 0.044 -0.813 RESID 41 (P): ----- 0.103 -0.009 0.013 0.238 ----- RESID 42 (L): -4.128 0.065 -0.337 -0.617 -0.756 -0.492 RESID 43 (E): 0.892 -0.049 0.265 -0.267 0.759 0.182 RESID 44 (M): 0.579 0.051 0.226 -0.268 -0.294 0.017 RESID 45 (L): 1.624 -0.094 -0.378 -1.423 -0.763 -0.226 RESID 46 (Q): 0.456 -0.116 -1.647 -0.418 1.432 -0.738 RESID 47 (D): -1.002 0.216 -1.956 -1.688 0.378 0.212 RESID 48 (Q): 2.774 0.134 0.065 -0.728 -0.014 0.336 RESID 49 (G): 2.109 ----- -0.535 0.329 ----- 0.233 RESID 50 (K): 2.087 0.144 -0.534 -1.013 -0.594 0.218 RESID 51 (R): 3.536 0.056 2.234 -0.626 -1.232 0.663 RESID 52 (S): -2.016 -0.216 0.772 -0.443 0.361 -0.440 RESID 53 (V): -2.124 -0.104 ----- 1.409 -0.388 0.358 RESID 54 (P): ----- -0.054 0.140 -0.029 2.683 ----- RESID 55 (S): 2.814 0.078 -0.373 -0.124 -0.577 0.515 RESID 56 (E): 1.446 -0.032 0.582 0.478 -0.547 0.106 RESID 57 (K): 0.036 -0.099 1.060 0.584 0.618 0.602 RESID 58 (L): 2.719 -0.021 -0.355 0.012 -0.797 0.487 RESID 59 (T): 4.924 -0.329 0.272 0.824 0.025 0.750 RESID 60 (T): 0.693 -0.025 0.636 0.037 -0.165 0.885 RESID 61 (A): 0.132 0.027 0.485 0.516 0.378 0.324 RESID 62 (M): 1.269 -0.151 -0.563 0.043 0.352 0.023 RESID 63 (N): 0.442 0.038 1.463 -0.242 -0.925 -0.271 RESID 64 (R): 2.165 0.029 0.297 0.669 1.055 0.125 RESID 65 (F): -0.414 0.020 -0.459 1.484 0.082 -0.314 RESID 66 (K): -0.137 -0.170 -1.143 1.146 0.196 0.136 RESID 67 (A): -2.825 0.180 1.462 0.239 -0.593 -0.333 RESID 68 (A): 0.230 0.146 0.135 0.372 -0.677 -0.274 RESID 69 (L): 0.133 -0.024 0.518 -0.839 -0.019 -0.146 RESID 70 (E): 2.399 0.113 1.390 -0.138 0.326 0.580 RESID 71 (E): 2.552 -0.019 1.187 -0.199 0.500 0.708 RESID 72 (A): 1.130 -0.156 -1.226 0.444 -0.517 0.733 RESID 73 (N): -1.648 0.132 -0.156 -0.399 0.475 -0.291 RESID 74 (G): -2.941 ----- 0.643 0.124 ----- -0.515 RESID 75 (E): 0.829 0.192 -0.838 -0.554 0.292 -0.362 RESID 76 (I): 1.441 -0.051 1.200 0.199 -0.258 -0.297 RESID 77 (E): 1.202 -0.018 1.917 1.043 -0.793 0.041 RESID 78 (K): 3.538 -0.130 0.937 1.560 0.111 -0.502 RESID 79 (F): -0.924 0.016 -1.653 1.504 -1.735 0.588 RESID 80 (S): -1.271 0.181 -1.014 0.986 -0.491 0.339 RESID 81 (N): -1.523 0.261 ----- -0.501 0.813 -0.552 RESID 82 (R): 0.954 0.570 0.488 0.780 1.175 0.424 RESID 83 (S): 1.272 -0.260 1.348 1.756 -0.913 0.051 RESID 84 (N): 0.556 -0.139 1.561 0.077 -0.957 -0.022 RESID 85 (I): -0.117 -0.301 -0.547 0.086 0.176 -0.046 RESID 86 (C): 2.557 0.258 0.381 1.518 -0.114 0.358 RESID 87 (R): -1.418 -0.128 -0.002 0.274 -0.037 0.235 RESID 88 (F): -1.427 -0.117 0.821 0.892 1.078 -0.341 RESID 89 (L): -0.264 0.443 0.349 -0.030 0.509 0.673 RESID 90 (T): -0.780 0.019 -1.386 0.406 0.196 0.339 RESID 91 (A): 0.323 0.031 0.223 0.455 0.854 -0.558 RESID 92 (S): -0.256 -0.105 ----- -1.012 1.938 -0.211 RESID 93 (Q): 3.269 0.053 0.062 -1.289 -0.307 0.480 RESID 94 (D): 1.039 -0.308 ----- 0.205 0.432 -0.808 RESID 95 (K): -0.659 ----- ----- ----- ----- -0.052 RESID 96 (I): ----- -0.160 0.371 0.988 -2.186 ----- RESID 97 (L): 2.820 0.070 0.844 0.194 1.031 -0.691 RESID 98 (F): 3.336 0.119 0.267 1.316 0.123 0.625 RESID 99 (K): -4.800 -0.038 0.988 0.542 1.396 -0.709 RESID 100 (D): 0.194 0.178 0.418 0.613 -0.266 -0.124 RESID 101 (V): 3.001 -0.031 -0.635 -0.808 -0.218 0.687 RESID 102 (N): 2.952 -0.282 0.682 -0.159 0.127 0.328 RESID 103 (R): 1.673 -0.086 0.079 0.446 -0.465 -0.844 RESID 104 (K): -1.029 -0.125 0.494 0.894 -0.295 0.352 RESID 105 (L): -2.851 -0.176 -0.257 0.242 0.540 -0.065 RESID 106 (S): -2.405 -0.569 0.891 -0.643 -0.305 0.163 RESID 107 (D): -0.817 0.135 1.015 -0.106 -0.028 0.774 RESID 108 (V): -0.463 0.270 0.801 -1.257 -0.300 1.054 RESID 109 (W): 0.261 0.379 0.381 0.136 0.271 0.836 RESID 110 (K): 1.118 -0.069 -1.117 0.738 0.130 0.154 RESID 111 (E): -1.452 -0.106 -0.211 0.638 0.378 -0.710 RESID 112 (L): -2.764 -0.395 -0.218 0.523 0.087 0.112 RESID 113 (S): -2.011 -0.391 0.218 0.149 -0.347 0.428 RESID 114 (L): -0.014 -0.029 1.344 0.822 1.310 -0.320 RESID 115 (L): -0.191 0.085 0.496 0.746 1.311 0.110 RESID 116 (L): -1.844 0.053 0.275 -0.595 -0.293 0.509 RESID 117 (Q): 2.821 0.125 -0.453 -0.118 0.179 -0.123 RESID 118 (V): -1.307 -0.006 0.591 0.119 1.168 0.537 RESID 119 (E): -0.744 0.135 -0.741 0.087 0.866 0.258 RESID 120 (Q): -3.229 0.096 -1.730 -1.679 -1.124 -0.683 RESID 121 (R): -0.056 -0.012 -0.153 -0.600 0.622 -0.671 RESID 122 (M): 2.183 -0.250 ----- 0.186 1.885 0.274 RESID 123 (P): ----- -0.131 0.723 -0.614 -0.505 ----- RESID 124 (V): -3.187 -0.336 0.633 1.243 -1.335 -0.259 RESID 125 (S): 1.637 -0.086 ----- -0.285 0.269 0.189 RESID 126 (P): ----- 0.034 1.199 0.311 2.387 ----- RESID 127 (I): 0.486 0.006 -0.748 -0.309 3.205 -0.867 RESID 128 (S): 2.388 0.292 -1.350 -3.103 0.236 -0.670 RESID 129 (Q): 4.555 -0.065 -0.770 -0.445 0.128 0.197 RESID 130 (G): 3.182 ----- 1.014 0.355 ----- -0.236 RESID 131 (A): 1.002 1.215 1.748 1.788 0.499 0.288 RESID 132 (S): -0.697 0.157 -0.061 -0.504 1.321 0.385 RESID 133 (W): -0.079 0.172 0.259 -0.882 1.869 1.248 RESID 134 (A): 0.676 0.352 0.522 0.653 0.069 -0.141 RESID 135 (Q): 0.858 0.049 0.355 -0.063 -0.120 -0.042 RESID 136 (E): 1.254 -0.321 -1.264 -0.154 0.258 -0.284 RESID 137 (D): -2.047 -0.191 -0.705 -0.280 -0.564 -0.054 RESID 138 (Q): -1.742 -0.229 0.156 0.440 0.565 -0.383 RESID 139 (Q): 0.130 0.029 0.125 0.205 0.287 -0.126 RESID 140 (D): 2.480 -0.568 -0.313 0.631 -0.681 0.923 RESID 141 (A): -3.372 0.093 2.032 0.221 0.950 0.679 RESID 142 (D): 1.460 0.118 0.148 -0.305 0.562 -0.654 RESID 143 (E): 1.421 -0.152 1.414 0.823 -0.067 0.177 RESID 144 (D): 0.133 0.254 1.124 0.012 0.142 0.647 RESID 145 (R): 3.336 0.190 -0.142 0.098 0.076 0.409 RESID 146 (R): 0.198 -0.033 -0.098 0.832 0.436 -0.176 RESID 147 (A): -2.764 0.219 0.475 -0.722 0.783 -0.293 RESID 148 (F): 3.306 0.001 -0.880 0.204 0.842 0.341 RESID 149 (Q): -1.259 0.084 -0.956 -1.666 -0.393 -0.514 RESID 150 (M): 5.471 -0.325 0.235 0.574 -2.842 0.220 RESID 151 (L): -0.452 0.114 1.211 -0.617 1.903 -0.018 RESID 152 (R): -1.327 -0.190 0.176 -0.033 -0.413 -0.420 RESID 153 (R): -0.279 -0.134 -0.773 0.576 1.724 0.131 DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 147 Average Difference: -0.165 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 157 Average Difference: 0.020 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 144 Average Difference: -0.190 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 151 Average Difference: -0.190 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.903 ppm Count: 145 Average Difference: -0.211 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 147 Average Difference: -0.057 +/- 0.535 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 121.129 -1.129 RESID 2 (E): HA 3.980 3.980 4.021 -0.041 RESID 2 (E): C 178.400 178.400 177.568 0.832 RESID 2 (E): CA 59.400 59.400 59.326 0.074 RESID 2 (E): CB 29.200 29.200 29.182 0.018 RESID 2 (E): H 8.140 8.140 8.883 -0.743 RESID 3 (N): N 117.300 117.300 115.071 2.229 RESID 3 (N): HA 4.640 4.640 4.683 -0.043 RESID 3 (N): C 177.900 177.900 177.029 0.871 RESID 3 (N): CA 55.800 55.800 54.794 1.006 RESID 3 (N): CB 39.000 39.000 37.963 1.037 RESID 3 (N): H 7.960 7.960 8.647 -0.687 RESID 4 (L): N 119.700 119.700 122.825 -3.125 RESID 4 (L): HA 4.030 4.030 4.001 0.029 RESID 4 (L): C 177.900 177.900 178.340 -0.440 RESID 4 (L): CA 58.400 58.400 58.616 -0.216 RESID 4 (L): CB 42.000 42.000 41.861 0.139 RESID 4 (L): H 8.450 8.450 7.899 0.551 RESID 5 (K): N 118.200 118.200 116.723 1.477 RESID 5 (K): HA 3.940 3.940 4.052 -0.112 RESID 5 (K): C 179.200 179.200 179.540 -0.340 RESID 5 (K): CA 60.000 60.000 58.560 1.440 RESID 5 (K): CB 31.900 31.900 31.552 0.347 RESID 5 (K): H 7.940 7.940 7.801 0.139 RESID 6 (H): N 118.400 118.400 119.661 -1.261 RESID 6 (H): HA 4.420 4.420 4.503 -0.083 RESID 6 (H): C 178.200 178.200 177.669 0.531 RESID 6 (H): CA 59.100 59.100 58.726 0.374 RESID 6 (H): CB 30.900 30.900 30.273 0.627 RESID 6 (H): H 7.710 7.710 7.799 -0.089 RESID 7 (I): N 120.300 120.300 121.395 -1.095 RESID 7 (I): HA 3.440 3.440 3.490 -0.050 RESID 7 (I): C 176.500 176.500 177.434 -0.934 RESID 7 (I): CA 66.000 66.000 65.524 0.476 RESID 7 (I): CB 38.700 38.700 38.010 0.690 RESID 7 (I): H 7.950 7.950 8.339 -0.389 RESID 8 (I): N 120.200 120.200 119.555 0.645 RESID 8 (I): HA 3.580 3.580 3.468 0.112 RESID 8 (I): C 178.000 178.000 178.006 -0.006 RESID 8 (I): CA 65.800 65.800 65.914 -0.114 RESID 8 (I): CB 38.600 38.600 37.547 1.052 RESID 8 (I): H 8.450 8.450 8.916 -0.466 RESID 9 (T): N 115.400 115.400 114.221 1.179 RESID 9 (T): HA 3.880 3.880 3.977 -0.097 RESID 9 (T): C 176.300 176.300 176.348 -0.048 RESID 9 (T): CA 66.900 66.900 66.166 0.734 RESID 9 (T): CB 68.800 68.800 68.811 -0.011 RESID 9 (T): H 8.120 8.120 7.504 0.616 RESID 10 (L): N 122.100 122.100 121.477 0.623 RESID 10 (L): HA 4.050 4.050 4.098 -0.048 RESID 10 (L): C 178.800 178.800 178.280 0.520 RESID 10 (L): CA 57.900 57.900 56.868 1.032 RESID 10 (L): CB 42.300 42.300 41.150 1.150 RESID 10 (L): H 7.950 7.950 7.416 0.534 RESID 11 (G): N 105.800 105.800 105.140 0.660 RESID 11 (G): C 174.700 174.700 176.257 -1.557 RESID 11 (G): CA 47.500 47.500 47.137 0.363 RESID 11 (G): H 8.660 8.660 8.553 0.107 RESID 12 (Q): N 119.600 119.600 120.008 -0.408 RESID 12 (Q): HA 3.990 3.990 4.366 -0.376 RESID 12 (Q): C 179.600 179.600 178.746 0.854 RESID 12 (Q): CA 59.300 59.300 57.408 1.892 RESID 12 (Q): CB 27.900 27.900 28.344 -0.444 RESID 12 (Q): H 8.050 8.050 7.540 0.510 RESID 13 (V): N 122.600 122.600 122.075 0.525 RESID 13 (V): HA 3.670 3.670 3.668 0.002 RESID 13 (V): C 178.500 178.500 177.807 0.693 RESID 13 (V): CA 66.700 66.700 66.487 0.213 RESID 13 (V): CB 31.900 31.900 31.377 0.523 RESID 13 (V): H 8.300 8.300 7.913 0.387 RESID 14 (I): N 121.000 121.000 119.417 1.583 RESID 14 (I): HA 3.470 3.470 3.757 -0.287 RESID 14 (I): C 177.700 177.700 178.145 -0.445 RESID 14 (I): CA 65.800 65.800 65.133 0.667 RESID 14 (I): CB 38.400 38.400 37.769 0.631 RESID 14 (I): H 8.480 8.480 8.535 -0.055 RESID 15 (H): N 118.900 118.900 118.442 0.458 RESID 15 (H): HA 3.900 3.900 4.437 -0.537 RESID 15 (H): C 176.200 176.200 177.084 -0.884 RESID 15 (H): CA 61.300 61.300 59.062 2.238 RESID 15 (H): CB 30.000 30.000 30.247 -0.247 RESID 15 (H): H 8.250 8.250 7.603 0.647 RESID 16 (K): N 118.500 118.500 119.977 -1.477 RESID 16 (K): HA 3.670 3.670 3.686 -0.016 RESID 16 (K): C 179.200 179.200 178.842 0.358 RESID 16 (K): CA 59.500 59.500 59.164 0.336 RESID 16 (K): CB 32.500 32.500 32.124 0.376 RESID 16 (K): H 7.820 7.820 8.201 -0.381 RESID 17 (R): N 117.600 117.600 119.215 -1.615 RESID 17 (R): HA 3.960 3.960 4.147 -0.187 RESID 17 (R): C 180.600 180.600 177.366 3.234 RESID 17 (R): CA 59.200 59.200 59.136 0.064 RESID 17 (R): CB 30.500 30.500 30.489 0.011 RESID 17 (R): H 8.330 8.330 8.623 -0.293 RESID 18 (C): N 118.100 118.100 114.186 3.914 RESID 18 (C): HA 3.890 3.890 4.251 -0.361 RESID 18 (C): C 177.300 177.300 177.523 -0.223 RESID 18 (C): CA 65.900 65.900 60.433 5.467 RESID 18 (C): CB 27.600 27.600 28.455 -0.855 RESID 18 (C): H 8.550 8.550 7.511 1.039 RESID 19 (E): N 117.900 117.900 119.963 -2.063 RESID 19 (E): HA 3.810 3.810 4.046 -0.236 RESID 19 (E): C 177.100 177.100 177.443 -0.343 RESID 19 (E): CA 58.300 58.300 58.759 -0.459 RESID 19 (E): CB 30.000 30.000 29.421 0.580 RESID 19 (E): H 7.540 7.540 7.757 -0.217 RESID 20 (E): N 115.400 115.400 114.004 1.396 RESID 20 (E): HA 4.220 4.220 4.351 -0.131 RESID 20 (E): C 177.100 177.100 176.708 0.392 RESID 20 (E): CA 55.900 55.900 55.586 0.314 RESID 20 (E): CB 30.600 30.600 29.936 0.664 RESID 20 (E): H 7.190 7.190 7.528 -0.338 RESID 21 (M): N 120.500 120.500 119.408 1.092 RESID 21 (M): HA 4.260 4.260 4.284 -0.024 RESID 21 (M): C 177.800 177.800 176.252 1.548 RESID 21 (M): CA 56.400 56.400 55.285 1.115 RESID 21 (M): CB 33.300 33.300 32.733 0.567 RESID 21 (M): H 6.940 6.940 7.388 -0.448 RESID 22 (K): N 120.500 120.500 123.798 -3.298 RESID 22 (K): HA 3.950 3.950 4.269 -0.319 RESID 22 (K): C 175.400 175.400 175.748 -0.348 RESID 22 (K): CA 57.000 57.000 56.429 0.571 RESID 22 (K): CB 33.600 33.600 32.985 0.615 RESID 22 (K): H 8.760 8.760 8.838 -0.078 RESID 23 (Y): N 115.500 115.500 117.083 -1.583 RESID 23 (Y): HA 4.910 4.910 4.590 0.320 RESID 23 (Y): C 173.700 173.700 174.803 -1.103 RESID 23 (Y): CA 55.000 55.000 57.470 -2.470 RESID 23 (Y): CB 41.900 41.900 41.456 0.444 RESID 23 (Y): H 7.260 7.260 7.555 -0.295 RESID 24 (C): N 113.600 113.600 117.776 -4.176 RESID 24 (C): HA 3.700 3.700 4.019 -0.319 RESID 24 (C): C 174.700 174.700 175.636 -0.936 RESID 24 (C): CA 60.400 60.400 60.223 0.177 RESID 24 (C): CB 26.100 26.100 25.926 0.174 RESID 24 (C): H 8.720 8.720 9.192 -0.472 RESID 25 (K): N 115.800 115.800 119.816 -4.016 RESID 25 (K): HA 3.580 3.580 3.932 -0.352 RESID 25 (K): C 179.800 179.800 178.549 1.251 RESID 25 (K): CA 60.700 60.700 60.112 0.588 RESID 25 (K): CB 33.300 33.300 32.375 0.925 RESID 25 (K): H 8.050 8.050 8.408 -0.358 RESID 26 (K): N 121.000 121.000 119.067 1.933 RESID 26 (K): HA 3.990 3.990 3.917 0.073 RESID 26 (K): C 181.300 181.300 179.707 1.593 RESID 26 (K): CA 59.000 59.000 59.807 -0.807 RESID 26 (K): CB 30.400 30.400 31.721 -1.321 RESID 26 (K): H 10.600 10.600 8.589 2.011 RESID 27 (Q): N 120.500 120.500 118.348 2.152 RESID 27 (Q): HA 3.970 3.970 4.321 -0.351 RESID 27 (Q): C 180.200 180.200 178.582 1.618 RESID 27 (Q): CA 59.300 59.300 59.016 0.284 RESID 27 (Q): CB 32.100 32.100 28.885 3.215 RESID 27 (Q): H 9.890 9.890 8.321 1.569 RESID 28 (C): N 118.800 118.800 119.239 -0.439 RESID 28 (C): HA 4.210 4.210 3.907 0.303 RESID 28 (C): C 176.200 176.200 176.711 -0.511 RESID 28 (C): CA 64.300 64.300 63.293 1.007 RESID 28 (C): CB 26.800 26.800 26.384 0.416 RESID 28 (C): H 8.550 8.550 8.914 -0.364 RESID 29 (R): N 119.300 119.300 119.298 0.002 RESID 29 (R): HA 3.870 3.870 3.953 -0.083 RESID 29 (R): C 178.900 178.900 178.685 0.215 RESID 29 (R): CA 59.300 59.300 59.049 0.251 RESID 29 (R): CB 29.200 29.200 29.200 0.000 RESID 29 (R): H 8.700 8.700 8.708 -0.008 RESID 30 (R): N 119.700 119.700 120.230 -0.530 RESID 30 (R): HA 3.890 3.890 4.046 -0.156 RESID 30 (R): C 178.000 178.000 178.471 -0.471 RESID 30 (R): CA 58.200 58.200 59.522 -1.322 RESID 30 (R): CB 29.100 29.100 30.070 -0.970 RESID 30 (R): H 7.810 7.810 7.409 0.401 RESID 31 (L): N 120.600 120.600 120.911 -0.311 RESID 31 (L): HA 4.040 4.040 3.691 0.349 RESID 31 (L): C 178.400 178.400 178.725 -0.325 RESID 31 (L): CA 58.300 58.300 57.771 0.529 RESID 31 (L): CB 40.200 40.200 40.392 -0.191 RESID 31 (L): H 7.310 7.310 8.316 -1.006 RESID 32 (G): N 105.200 105.200 105.149 0.051 RESID 32 (G): C 175.600 175.600 175.667 -0.067 RESID 32 (G): CA 48.400 48.400 47.177 1.223 RESID 32 (G): H 7.960 7.960 7.734 0.226 RESID 33 (H): N 120.500 120.500 122.625 -2.125 RESID 33 (H): HA 4.230 4.230 4.140 0.090 RESID 33 (H): C 179.400 179.400 178.033 1.367 RESID 33 (H): CA 59.600 59.600 59.322 0.279 RESID 33 (H): CB 30.600 30.600 30.093 0.507 RESID 33 (H): H 8.340 8.340 8.327 0.013 RESID 34 (R): N 121.900 121.900 118.700 3.200 RESID 34 (R): HA 3.870 3.870 4.015 -0.145 RESID 34 (R): C 179.600 179.600 178.399 1.201 RESID 34 (R): CA 59.500 59.500 59.094 0.406 RESID 34 (R): CB 30.100 30.100 30.038 0.062 RESID 34 (R): H 8.680 8.680 8.569 0.111 RESID 35 (V): N 118.500 118.500 121.117 -2.617 RESID 35 (V): HA 3.410 3.410 3.324 0.086 RESID 35 (V): C 177.600 177.600 177.721 -0.121 RESID 35 (V): CA 67.800 67.800 66.459 1.341 RESID 35 (V): CB 31.300 31.300 31.495 -0.195 RESID 35 (V): H 8.500 8.500 8.025 0.475 RESID 36 (L): N 118.300 118.300 119.009 -0.709 RESID 36 (L): HA 3.900 3.900 3.777 0.122 RESID 36 (L): C 179.600 179.600 179.133 0.467 RESID 36 (L): CA 58.000 58.000 57.684 0.316 RESID 36 (L): CB 41.400 41.400 41.142 0.258 RESID 36 (L): H 7.890 7.890 8.735 -0.845 RESID 37 (G): N 104.900 104.900 105.182 -0.282 RESID 37 (G): C 175.700 175.700 175.351 0.349 RESID 37 (G): CA 46.700 46.700 46.571 0.129 RESID 37 (G): H 7.760 7.760 7.454 0.306 RESID 38 (L): N 120.500 120.500 120.262 0.238 RESID 38 (L): HA 3.590 3.590 3.733 -0.143 RESID 38 (L): C 176.900 176.900 177.993 -1.093 RESID 38 (L): CA 56.500 56.500 56.078 0.422 RESID 38 (L): CB 41.600 41.600 42.322 -0.722 RESID 38 (L): H 7.720 7.720 7.410 0.310 RESID 39 (I): N 108.700 108.700 115.970 -7.270 RESID 39 (I): HA 4.190 4.190 4.020 0.170 RESID 39 (I): C 178.100 178.100 177.065 1.035 RESID 39 (I): CA 62.700 62.700 63.370 -0.670 RESID 39 (I): CB 38.500 38.500 37.984 0.516 RESID 39 (I): H 7.540 7.540 7.386 0.154 RESID 40 (K): N 122.800 122.800 121.947 0.853 RESID 40 (K): HA 4.430 4.430 4.101 0.329 RESID 40 (K): CA 60.700 60.700 60.225 0.475 RESID 40 (K): CB 29.400 29.400 29.402 -0.002 RESID 40 (K): H 7.600 7.600 8.455 -0.855 RESID 41 (P): HA 4.430 4.430 4.325 0.105 RESID 41 (P): C 178.700 178.700 178.704 -0.004 RESID 41 (P): CA 65.500 65.500 65.489 0.011 RESID 41 (P): CB 31.600 31.600 31.355 0.245 RESID 42 (L): N 114.400 114.400 118.972 -4.572 RESID 42 (L): HA 4.060 4.060 3.996 0.064 RESID 42 (L): C 178.800 178.800 179.158 -0.358 RESID 42 (L): CA 57.100 57.100 57.806 -0.706 RESID 42 (L): CB 40.300 40.300 41.091 -0.791 RESID 42 (L): H 7.200 7.200 7.589 -0.389 RESID 43 (E): N 119.200 119.200 117.588 1.612 RESID 43 (E): HA 3.920 3.920 3.982 -0.062 RESID 43 (E): C 179.100 179.100 178.598 0.502 RESID 43 (E): CA 59.500 59.500 59.719 -0.219 RESID 43 (E): CB 30.100 30.100 29.413 0.687 RESID 43 (E): H 8.120 8.120 8.121 -0.001 RESID 44 (M): N 116.500 116.500 116.328 0.172 RESID 44 (M): HA 4.310 4.310 4.291 0.019 RESID 44 (M): C 177.900 177.900 177.701 0.199 RESID 44 (M): CA 57.600 57.600 57.445 0.155 RESID 44 (M): CB 32.500 32.500 32.852 -0.353 RESID 44 (M): H 7.600 7.600 7.493 0.107 RESID 45 (L): N 119.900 119.900 119.929 -0.029 RESID 45 (L): HA 4.150 4.150 4.282 -0.132 RESID 45 (L): C 178.000 178.000 178.637 -0.637 RESID 45 (L): CA 56.600 56.600 58.236 -1.636 RESID 45 (L): CB 42.000 42.000 42.641 -0.641 RESID 45 (L): H 7.620 7.620 7.771 -0.151 RESID 46 (Q): N 118.300 118.300 118.164 0.136 RESID 46 (Q): HA 4.020 4.020 4.100 -0.080 RESID 46 (Q): C 176.500 176.500 177.913 -1.413 RESID 46 (Q): CA 57.700 57.700 58.157 -0.457 RESID 46 (Q): CB 29.500 29.500 27.947 1.553 RESID 46 (Q): H 7.950 7.950 8.504 -0.554 RESID 47 (D): N 119.000 119.000 120.126 -1.126 RESID 47 (D): HA 4.570 4.570 4.252 0.319 RESID 47 (D): C 176.900 176.900 178.088 -1.188 RESID 47 (D): CA 55.300 55.300 56.896 -1.596 RESID 47 (D): CB 41.300 41.300 41.040 0.260 RESID 47 (D): H 7.890 7.890 7.841 0.049 RESID 48 (Q): N 119.500 119.500 116.930 2.570 RESID 48 (Q): HA 4.230 4.230 4.103 0.127 RESID 48 (Q): C 177.200 177.200 177.233 -0.033 RESID 48 (Q): CA 56.700 56.700 57.134 -0.434 RESID 48 (Q): CB 29.300 29.300 29.078 0.222 RESID 48 (Q): H 8.080 8.080 8.071 0.009 RESID 49 (G): N 108.100 108.100 108.132 -0.032 RESID 49 (G): C 174.300 174.300 173.692 0.608 RESID 49 (G): CA 46.000 46.000 44.642 1.358 RESID 49 (G): H 8.270 8.270 7.564 0.706 RESID 50 (K): N 120.200 120.200 121.682 -1.482 RESID 50 (K): HA 4.320 4.320 3.937 0.383 RESID 50 (K): C 176.400 176.400 175.517 0.883 RESID 50 (K): CA 56.500 56.500 56.659 -0.159 RESID 50 (K): CB 32.900 32.900 31.181 1.719 RESID 50 (K): H 8.130 8.130 8.496 -0.366 RESID 51 (R): N 121.300 121.300 117.267 4.033 RESID 51 (R): HA 4.460 4.460 4.058 0.402 RESID 51 (R): C 176.100 176.100 174.487 1.613 RESID 51 (R): CA 56.000 56.000 56.787 -0.787 RESID 51 (R): CB 31.200 31.200 30.546 0.654 RESID 51 (R): H 8.260 8.260 8.247 0.013 RESID 52 (S): N 116.900 116.900 117.890 -0.990 RESID 52 (S): HA 4.550 4.550 4.674 -0.124 RESID 52 (S): C 173.900 173.900 173.315 0.585 RESID 52 (S): CA 57.800 57.800 57.635 0.165 RESID 52 (S): CB 64.300 64.300 64.163 0.137 RESID 52 (S): H 8.150 8.150 8.387 -0.237 RESID 53 (V): N 124.300 124.300 124.020 0.280 RESID 53 (V): HA 4.290 4.290 4.107 0.183 RESID 53 (V): CA 60.400 60.400 60.247 0.153 RESID 53 (V): CB 32.500 32.500 32.528 -0.028 RESID 53 (V): H 8.420 8.420 8.263 0.157 RESID 54 (P): HA 4.490 4.490 4.553 -0.063 RESID 54 (P): C 176.600 176.600 176.270 0.330 RESID 54 (P): CA 62.500 62.500 62.301 0.199 RESID 54 (P): CB 32.600 32.600 29.945 2.655 RESID 55 (S): N 119.500 119.500 117.675 1.825 RESID 55 (S): HA 4.370 4.370 4.249 0.121 RESID 55 (S): C 175.500 175.500 176.046 -0.546 RESID 55 (S): CA 58.200 58.200 59.190 -0.989 RESID 55 (S): CB 64.200 64.200 64.676 -0.476 RESID 55 (S): H 8.970 8.970 8.311 0.659 RESID 56 (E): N 123.000 123.000 122.812 0.188 RESID 56 (E): HA 4.140 4.140 4.086 0.054 RESID 56 (E): C 179.300 179.300 178.649 0.651 RESID 56 (E): CA 59.700 59.700 59.454 0.246 RESID 56 (E): CB 29.200 29.200 29.700 -0.500 RESID 56 (E): H 9.030 9.030 8.943 0.087 RESID 57 (K): N 118.900 118.900 118.435 0.465 RESID 57 (K): HA 4.000 4.000 4.110 -0.110 RESID 57 (K): C 179.400 179.400 178.283 1.117 RESID 57 (K): CA 59.600 59.600 59.147 0.453 RESID 57 (K): CB 32.700 32.700 32.326 0.374 RESID 57 (K): H 8.150 8.150 8.115 0.035 RESID 58 (L): N 122.800 122.800 121.368 1.432 RESID 58 (L): HA 4.100 4.100 4.052 0.048 RESID 58 (L): C 178.200 178.200 178.373 -0.173 RESID 58 (L): CA 58.300 58.300 58.148 0.152 RESID 58 (L): CB 40.500 40.500 41.379 -0.879 RESID 58 (L): H 8.420 8.420 8.046 0.374 RESID 59 (T): N 117.800 117.800 113.179 4.621 RESID 59 (T): HA 3.730 3.730 3.998 -0.268 RESID 59 (T): C 176.800 176.800 176.882 -0.082 RESID 59 (T): CA 67.500 67.500 67.235 0.265 RESID 59 (T): CB 68.400 68.400 68.332 0.068 RESID 59 (T): H 8.600 8.600 8.161 0.439 RESID 60 (T): N 118.300 118.300 117.363 0.937 RESID 60 (T): HA 3.980 3.980 4.039 -0.059 RESID 60 (T): C 176.400 176.400 175.968 0.432 RESID 60 (T): CA 66.900 66.900 66.650 0.250 RESID 60 (T): CB 68.400 68.400 68.519 -0.119 RESID 60 (T): H 8.390 8.390 7.537 0.853 RESID 61 (A): N 124.900 124.900 124.475 0.425 RESID 61 (A): HA 4.120 4.120 4.165 -0.045 RESID 61 (A): C 180.000 180.000 179.808 0.192 RESID 61 (A): CA 55.800 55.800 55.472 0.328 RESID 61 (A): CB 18.800 18.800 18.231 0.569 RESID 61 (A): H 8.090 8.090 7.795 0.295 RESID 62 (M): N 118.300 118.300 117.438 0.862 RESID 62 (M): HA 4.110 4.110 4.255 -0.145 RESID 62 (M): C 178.300 178.300 178.718 -0.418 RESID 62 (M): CA 59.600 59.600 59.423 0.177 RESID 62 (M): CB 32.500 32.500 31.798 0.702 RESID 62 (M): H 8.820 8.820 8.798 0.022 RESID 63 (N): N 119.500 119.500 118.960 0.540 RESID 63 (N): HA 4.580 4.580 4.540 0.040 RESID 63 (N): C 179.000 179.000 177.898 1.102 RESID 63 (N): CA 56.300 56.300 56.811 -0.511 RESID 63 (N): CB 37.700 37.700 38.425 -0.725 RESID 63 (N): H 8.320 8.320 8.832 -0.512 RESID 64 (R): N 122.500 122.500 120.462 2.038 RESID 64 (R): HA 4.190 4.190 4.163 0.027 RESID 64 (R): C 179.300 179.300 179.078 0.222 RESID 64 (R): CA 59.700 59.700 59.240 0.460 RESID 64 (R): CB 30.700 30.700 29.965 0.735 RESID 64 (R): H 8.560 8.560 8.167 0.393 RESID 65 (F): N 123.100 123.100 122.318 0.782 RESID 65 (F): HA 4.470 4.470 4.318 0.152 RESID 65 (F): C 176.400 176.400 176.958 -0.558 RESID 65 (F): CA 60.600 60.600 59.481 1.119 RESID 65 (F): CB 39.400 39.400 38.977 0.423 RESID 65 (F): H 8.560 8.560 8.893 -0.333 RESID 66 (K): N 119.800 119.800 119.732 0.068 RESID 66 (K): HA 3.620 3.620 3.760 -0.140 RESID 66 (K): C 177.600 177.600 178.830 -1.230 RESID 66 (K): CA 60.700 60.700 59.636 1.064 RESID 66 (K): CB 32.500 32.500 32.292 0.208 RESID 66 (K): H 8.610 8.610 8.804 -0.194 RESID 67 (A): N 119.000 119.000 121.389 -2.389 RESID 67 (A): HA 4.230 4.230 4.437 -0.207 RESID 67 (A): C 180.400 180.400 179.386 1.014 RESID 67 (A): CA 55.000 55.000 54.470 0.530 RESID 67 (A): CB 18.000 18.000 18.532 -0.532 RESID 67 (A): H 8.000 8.000 8.318 -0.318 RESID 68 (A): N 122.200 122.200 122.177 0.023 RESID 68 (A): HA 4.190 4.190 4.017 0.173 RESID 68 (A): C 179.800 179.800 179.672 0.128 RESID 68 (A): CA 55.200 55.200 54.873 0.327 RESID 68 (A): CB 17.800 17.800 18.512 -0.712 RESID 68 (A): H 7.950 7.950 8.371 -0.421 RESID 69 (L): N 118.900 118.900 119.018 -0.118 RESID 69 (L): HA 3.850 3.850 3.780 0.070 RESID 69 (L): C 179.200 179.200 178.907 0.293 RESID 69 (L): CA 57.500 57.500 58.279 -0.779 RESID 69 (L): CB 41.400 41.400 41.609 -0.209 RESID 69 (L): H 8.020 8.020 8.491 -0.471 RESID 70 (E): N 120.500 120.500 118.311 2.189 RESID 70 (E): HA 3.940 3.940 3.788 0.152 RESID 70 (E): C 180.500 180.500 179.052 1.448 RESID 70 (E): CA 59.900 59.900 59.719 0.181 RESID 70 (E): CB 29.200 29.200 29.158 0.042 RESID 70 (E): H 8.590 8.590 7.761 0.829 RESID 71 (E): N 122.200 122.200 119.405 2.795 RESID 71 (E): HA 4.070 4.070 4.067 0.003 RESID 71 (E): C 179.600 179.600 178.307 1.293 RESID 71 (E): CA 59.400 59.400 59.469 -0.069 RESID 71 (E): CB 29.400 29.400 28.963 0.437 RESID 71 (E): H 8.300 8.300 7.526 0.774 RESID 72 (A): N 122.800 122.800 121.905 0.895 RESID 72 (A): HA 3.890 3.890 3.989 -0.099 RESID 72 (A): C 178.500 178.500 179.948 -1.448 RESID 72 (A): CA 55.700 55.700 55.252 0.448 RESID 72 (A): CB 17.200 17.200 17.854 -0.654 RESID 72 (A): H 8.330 8.330 7.567 0.763 RESID 73 (N): N 115.700 115.700 117.188 -1.488 RESID 73 (N): HA 4.450 4.450 4.357 0.093 RESID 73 (N): C 177.600 177.600 178.081 -0.481 RESID 73 (N): CA 56.300 56.300 55.886 0.414 RESID 73 (N): CB 38.900 38.900 38.137 0.763 RESID 73 (N): H 8.460 8.460 8.682 -0.222 RESID 74 (G): N 105.500 105.500 108.233 -2.733 RESID 74 (G): C 177.100 177.100 176.249 0.851 RESID 74 (G): CA 47.000 47.000 46.721 0.279 RESID 74 (G): H 8.070 8.070 8.419 -0.349 RESID 75 (E): N 123.500 123.500 122.739 0.761 RESID 75 (E): HA 4.110 4.110 3.886 0.224 RESID 75 (E): C 178.500 178.500 179.269 -0.769 RESID 75 (E): CA 58.700 58.700 59.328 -0.628 RESID 75 (E): CB 29.900 29.900 29.736 0.164 RESID 75 (E): H 8.110 8.110 8.430 -0.320 RESID 76 (I): N 120.300 120.300 118.342 1.958 RESID 76 (I): HA 3.820 3.820 3.952 -0.132 RESID 76 (I): C 178.300 178.300 176.837 1.463 RESID 76 (I): CA 65.500 65.500 65.064 0.436 RESID 76 (I): CB 37.900 37.900 38.153 -0.253 RESID 76 (I): H 8.330 8.330 8.551 -0.221 RESID 77 (E): N 119.400 119.400 118.516 0.884 RESID 77 (E): HA 3.920 3.920 3.995 -0.075 RESID 77 (E): C 180.200 180.200 179.061 1.139 RESID 77 (E): CA 59.700 59.700 58.814 0.886 RESID 77 (E): CB 29.300 29.300 29.848 -0.548 RESID 77 (E): H 7.860 7.860 7.683 0.177 RESID 78 (K): N 121.600 121.600 119.792 1.808 RESID 78 (K): HA 3.900 3.900 4.049 -0.149 RESID 78 (K): C 179.200 179.200 178.260 0.940 RESID 78 (K): CA 59.900 59.900 58.545 1.355 RESID 78 (K): CB 32.300 32.300 32.311 -0.011 RESID 78 (K): H 7.760 7.760 8.360 -0.600 RESID 79 (F): N 115.900 115.900 116.114 -0.214 RESID 79 (F): HA 4.680 4.680 4.653 0.027 RESID 79 (F): C 174.100 174.100 176.289 -2.189 RESID 79 (F): CA 58.200 58.200 57.035 1.165 RESID 79 (F): CB 36.900 36.900 39.002 -2.102 RESID 79 (F): H 8.170 8.170 7.502 0.668 RESID 80 (S): N 113.300 113.300 115.009 -1.709 RESID 80 (S): HA 4.500 4.500 4.305 0.195 RESID 80 (S): C 173.700 173.700 174.429 -0.729 RESID 80 (S): CA 60.500 60.500 60.987 -0.487 RESID 80 (S): CB 63.400 63.400 63.749 -0.349 RESID 80 (S): H 7.700 7.700 7.471 0.229 RESID 81 (N): N 119.500 119.500 118.936 0.564 RESID 81 (N): HA 4.970 4.970 4.807 0.163 RESID 81 (N): CA 52.100 52.100 52.645 -0.545 RESID 81 (N): CB 40.300 40.300 38.672 1.628 RESID 81 (N): H 7.290 7.290 7.961 -0.671 RESID 82 (R): N 127.400 127.400 126.790 0.610 RESID 82 (R): HA 3.590 3.590 3.176 0.414 RESID 82 (R): C 177.700 177.700 177.804 -0.104 RESID 82 (R): CA 59.800 59.800 59.185 0.615 RESID 82 (R): CB 30.100 30.100 29.417 0.683 RESID 82 (R): H 9.050 9.050 8.823 0.227 RESID 83 (S): N 114.600 114.600 113.262 1.338 RESID 83 (S): HA 3.930 3.930 4.210 -0.280 RESID 83 (S): C 177.100 177.100 176.199 0.901 RESID 83 (S): CA 62.200 62.200 61.029 1.171 RESID 83 (S): CB 62.000 62.000 62.617 -0.617 RESID 83 (S): H 8.390 8.390 8.404 -0.014 RESID 84 (N): N 119.700 119.700 119.578 0.122 RESID 84 (N): HA 4.600 4.600 4.712 -0.112 RESID 84 (N): C 179.100 179.100 177.477 1.623 RESID 84 (N): CA 55.400 55.400 55.804 -0.404 RESID 84 (N): CB 37.600 37.600 38.802 -1.202 RESID 84 (N): H 7.980 7.980 8.135 -0.155 RESID 85 (I): N 122.100 122.100 122.694 -0.594 RESID 85 (I): HA 3.820 3.820 3.976 -0.156 RESID 85 (I): C 176.900 176.900 177.636 -0.736 RESID 85 (I): CA 64.700 64.700 65.267 -0.567 RESID 85 (I): CB 37.400 37.400 36.658 0.742 RESID 85 (I): H 7.760 7.760 7.733 0.027 RESID 86 (C): N 119.200 119.200 117.289 1.911 RESID 86 (C): HA 3.940 3.940 3.781 0.159 RESID 86 (C): C 177.400 177.400 177.268 0.132 RESID 86 (C): CA 63.800 63.800 63.592 0.208 RESID 86 (C): CB 26.900 26.900 26.602 0.298 RESID 86 (C): H 8.330 8.330 8.031 0.299 RESID 87 (R): N 119.200 119.200 119.464 -0.264 RESID 87 (R): HA 4.020 4.020 4.230 -0.210 RESID 87 (R): C 178.500 178.500 178.849 -0.349 RESID 87 (R): CA 59.500 59.500 59.079 0.421 RESID 87 (R): CB 30.300 30.300 30.142 0.158 RESID 87 (R): H 7.900 7.900 7.475 0.425 RESID 88 (F): N 120.300 120.300 121.656 -1.356 RESID 88 (F): HA 4.220 4.220 4.342 -0.122 RESID 88 (F): C 177.200 177.200 176.628 0.572 RESID 88 (F): CA 61.500 61.500 60.639 0.861 RESID 88 (F): CB 39.800 39.800 38.800 1.000 RESID 88 (F): H 7.760 7.760 8.659 -0.899 RESID 89 (L): N 117.900 117.900 118.049 -0.149 RESID 89 (L): HA 3.640 3.640 3.108 0.532 RESID 89 (L): C 178.700 178.700 178.925 -0.225 RESID 89 (L): CA 57.400 57.400 57.187 0.213 RESID 89 (L): CB 41.600 41.600 41.090 0.510 RESID 89 (L): H 8.590 8.590 8.101 0.489 RESID 90 (T): N 112.000 112.000 111.686 0.314 RESID 90 (T): HA 3.980 3.980 4.063 -0.083 RESID 90 (T): C 174.900 174.900 176.506 -1.606 RESID 90 (T): CA 65.200 65.200 64.797 0.403 RESID 90 (T): CB 69.300 69.300 69.307 -0.007 RESID 90 (T): H 7.690 7.690 7.567 0.123 RESID 91 (A): N 122.400 122.400 122.657 -0.257 RESID 91 (A): HA 4.270 4.270 4.263 0.007 RESID 91 (A): C 177.500 177.500 177.462 0.038 RESID 91 (A): CA 53.000 53.000 52.839 0.161 RESID 91 (A): CB 20.000 20.000 19.412 0.588 RESID 91 (A): H 7.220 7.220 7.987 -0.767 RESID 92 (S): N 112.900 112.900 112.753 0.147 RESID 92 (S): HA 4.130 4.130 4.259 -0.129 RESID 92 (S): CA 57.600 57.600 58.807 -1.207 RESID 92 (S): CB 64.000 64.000 61.659 2.341 RESID 92 (S): H 7.510 7.510 7.973 -0.463 RESID 93 (Q): N 125.700 125.700 123.220 2.480 RESID 93 (Q): HA 4.200 4.200 4.219 -0.019 RESID 93 (Q): C 176.700 176.700 176.479 0.221 RESID 93 (Q): CA 57.700 57.700 58.890 -1.190 RESID 93 (Q): CB 29.000 29.000 29.546 -0.546 RESID 93 (Q): H 8.710 8.710 8.464 0.246 RESID 94 (D): N 116.400 116.400 115.074 1.326 RESID 94 (D): HA 4.560 4.560 4.785 -0.225 RESID 94 (D): CA 54.000 54.000 54.012 -0.012 RESID 94 (D): CB 41.700 41.700 41.870 -0.170 RESID 94 (D): H 7.800 7.800 8.583 -0.783 RESID 95 (K): N 114.300 114.300 115.989 -1.689 RESID 95 (K): H 8.290 8.290 8.774 -0.484 RESID 96 (I): HA 4.320 4.320 4.432 -0.112 RESID 96 (I): C 177.000 177.000 176.852 0.148 RESID 96 (I): CA 60.800 60.800 59.914 0.886 RESID 96 (I): CB 38.100 38.100 39.593 -1.493 RESID 97 (L): N 131.100 131.100 126.420 4.680 RESID 97 (L): HA 3.120 3.120 3.322 -0.202 RESID 97 (L): C 177.200 177.200 177.693 -0.493 RESID 97 (L): CA 58.000 58.000 58.341 -0.341 RESID 97 (L): CB 42.900 42.900 41.868 1.032 RESID 97 (L): H 8.620 8.620 8.941 -0.321 RESID 98 (F): N 113.600 113.600 109.981 3.619 RESID 98 (F): HA 5.100 5.100 5.028 0.072 RESID 98 (F): C 175.400 175.400 175.251 0.149 RESID 98 (F): CA 55.700 55.700 54.560 1.139 RESID 98 (F): CB 37.600 37.600 37.458 0.142 RESID 98 (F): H 8.450 8.450 7.614 0.836 RESID 99 (K): N 119.500 119.500 123.414 -3.914 RESID 99 (K): HA 3.880 3.880 3.884 -0.004 RESID 99 (K): C 178.900 178.900 178.034 0.866 RESID 99 (K): CA 61.100 61.100 59.659 1.441 RESID 99 (K): CB 33.500 33.500 31.968 1.532 RESID 99 (K): H 6.790 6.790 7.237 -0.447 RESID 100 (D): N 117.800 117.800 118.683 -0.883 RESID 100 (D): HA 4.610 4.610 4.438 0.172 RESID 100 (D): C 179.000 179.000 178.730 0.270 RESID 100 (D): CA 57.800 57.800 57.468 0.332 RESID 100 (D): CB 40.400 40.400 40.274 0.126 RESID 100 (D): H 8.520 8.520 8.767 -0.247 RESID 101 (V): N 122.600 122.600 118.286 4.314 RESID 101 (V): HA 3.860 3.860 3.748 0.112 RESID 101 (V): C 177.100 177.100 178.172 -1.072 RESID 101 (V): CA 65.700 65.700 66.721 -1.021 RESID 101 (V): CB 32.300 32.300 31.745 0.555 RESID 101 (V): H 8.210 8.210 8.015 0.195 RESID 102 (N): N 121.000 121.000 118.784 2.216 RESID 102 (N): HA 4.560 4.560 4.911 -0.351 RESID 102 (N): C 178.500 178.500 178.576 -0.076 RESID 102 (N): CA 56.200 56.200 56.902 -0.702 RESID 102 (N): CB 37.900 37.900 38.182 -0.282 RESID 102 (N): H 9.060 9.060 8.427 0.633 RESID 103 (R): N 120.700 120.700 119.780 0.920 RESID 103 (R): HA 4.160 4.160 4.285 -0.125 RESID 103 (R): C 177.900 177.900 178.508 -0.608 RESID 103 (R): CA 59.100 59.100 59.609 -0.509 RESID 103 (R): CB 29.900 29.900 30.943 -1.043 RESID 103 (R): H 7.640 7.640 8.244 -0.604 RESID 104 (K): N 119.700 119.700 120.813 -1.113 RESID 104 (K): HA 4.190 4.190 4.237 -0.047 RESID 104 (K): C 179.300 179.300 178.695 0.605 RESID 104 (K): CA 60.100 60.100 59.612 0.488 RESID 104 (K): CB 32.500 32.500 32.803 -0.304 RESID 104 (K): H 7.960 7.960 8.366 -0.406 RESID 105 (L): N 118.200 118.200 121.430 -3.230 RESID 105 (L): HA 4.040 4.040 4.218 -0.178 RESID 105 (L): C 178.400 178.400 178.528 -0.128 RESID 105 (L): CA 58.500 58.500 58.150 0.350 RESID 105 (L): CB 42.500 42.500 42.109 0.391 RESID 105 (L): H 8.990 8.990 9.063 -0.073 RESID 106 (S): N 111.700 111.700 113.956 -2.256 RESID 106 (S): HA 3.870 3.870 4.489 -0.620 RESID 106 (S): C 177.500 177.500 176.806 0.694 RESID 106 (S): CA 61.400 61.400 61.949 -0.549 RESID 106 (S): CB 62.600 62.600 62.391 0.209 RESID 106 (S): H 7.980 7.980 7.768 0.212 RESID 107 (D): N 122.000 122.000 123.175 -1.175 RESID 107 (D): HA 4.440 4.440 4.380 0.060 RESID 107 (D): C 179.700 179.700 178.717 0.983 RESID 107 (D): CA 57.900 57.900 57.304 0.596 RESID 107 (D): CB 40.600 40.600 40.819 -0.220 RESID 107 (D): H 8.500 8.500 7.643 0.857 RESID 108 (V): N 119.200 119.200 119.048 0.152 RESID 108 (V): HA 4.010 4.010 3.701 0.309 RESID 108 (V): C 178.400 178.400 177.501 0.899 RESID 108 (V): CA 65.600 65.600 66.106 -0.506 RESID 108 (V): CB 31.500 31.500 31.485 0.015 RESID 108 (V): H 8.830 8.830 7.710 1.120 RESID 109 (W): N 121.900 121.900 121.282 0.618 RESID 109 (W): HA 4.270 4.270 3.929 0.341 RESID 109 (W): C 178.000 178.000 178.018 -0.018 RESID 109 (W): CA 60.100 60.100 59.791 0.309 RESID 109 (W): CB 29.700 29.700 29.580 0.120 RESID 109 (W): H 8.710 8.710 7.822 0.888 RESID 110 (K): N 119.500 119.500 118.464 1.036 RESID 110 (K): HA 3.630 3.630 3.731 -0.101 RESID 110 (K): C 178.000 178.000 179.111 -1.111 RESID 110 (K): CA 60.500 60.500 59.793 0.707 RESID 110 (K): CB 32.200 32.200 32.073 0.127 RESID 110 (K): H 8.010 8.010 7.967 0.043 RESID 111 (E): N 116.700 116.700 118.149 -1.449 RESID 111 (E): HA 4.010 4.010 4.123 -0.113 RESID 111 (E): C 178.400 178.400 178.550 -0.150 RESID 111 (E): CA 58.800 58.800 58.118 0.682 RESID 111 (E): CB 30.400 30.400 30.075 0.325 RESID 111 (E): H 7.000 7.000 7.647 -0.647 RESID 112 (L): N 119.000 119.000 121.755 -2.755 RESID 112 (L): HA 3.740 3.740 4.132 -0.392 RESID 112 (L): C 177.600 177.600 177.814 -0.214 RESID 112 (L): CA 57.800 57.800 57.241 0.559 RESID 112 (L): CB 42.200 42.200 42.118 0.082 RESID 112 (L): H 8.380 8.380 8.264 0.116 RESID 113 (S): N 113.100 113.100 114.925 -1.825 RESID 113 (S): HA 3.190 3.190 3.498 -0.308 RESID 113 (S): C 176.300 176.300 176.003 0.297 RESID 113 (S): CA 61.600 61.600 61.363 0.237 RESID 113 (S): CB 61.800 61.800 62.085 -0.285 RESID 113 (S): H 8.490 8.490 8.043 0.447 RESID 114 (L): N 121.500 121.500 121.215 0.285 RESID 114 (L): HA 4.020 4.020 4.076 -0.056 RESID 114 (L): C 179.100 179.100 177.601 1.499 RESID 114 (L): CA 58.000 58.000 57.090 0.910 RESID 114 (L): CB 41.800 41.800 40.557 1.243 RESID 114 (L): H 6.810 6.810 7.147 -0.337 RESID 115 (L): N 118.200 118.200 118.422 -0.222 RESID 115 (L): HA 4.060 4.060 4.041 0.019 RESID 115 (L): C 179.600 179.600 178.875 0.725 RESID 115 (L): CA 57.700 57.700 57.023 0.677 RESID 115 (L): CB 43.100 43.100 41.964 1.136 RESID 115 (L): H 7.270 7.270 7.086 0.184 RESID 116 (L): N 118.700 118.700 120.562 -1.862 RESID 116 (L): HA 3.850 3.850 3.779 0.071 RESID 116 (L): C 179.300 179.300 178.951 0.349 RESID 116 (L): CA 57.600 57.600 58.277 -0.677 RESID 116 (L): CB 41.400 41.400 41.640 -0.240 RESID 116 (L): H 8.440 8.440 8.059 0.381 RESID 117 (Q): N 119.500 119.500 116.224 3.276 RESID 117 (Q): HA 4.340 4.340 4.325 0.015 RESID 117 (Q): C 178.200 178.200 178.298 -0.098 RESID 117 (Q): CA 58.800 58.800 58.386 0.414 RESID 117 (Q): CB 28.800 28.800 28.127 0.673 RESID 117 (Q): H 8.030 8.030 8.252 -0.222 RESID 118 (V): N 117.600 117.600 120.768 -3.168 RESID 118 (V): HA 3.840 3.840 3.725 0.115 RESID 118 (V): C 177.900 177.900 177.715 0.185 RESID 118 (V): CA 65.400 65.400 65.174 0.226 RESID 118 (V): CB 32.900 32.900 31.871 1.029 RESID 118 (V): H 8.110 8.110 7.351 0.759 RESID 119 (E): N 116.900 116.900 117.771 -0.871 RESID 119 (E): HA 4.310 4.310 4.027 0.283 RESID 119 (E): C 177.700 177.700 179.280 -1.580 RESID 119 (E): CA 58.400 58.400 59.397 -0.997 RESID 119 (E): CB 30.700 30.700 29.657 1.043 RESID 119 (E): H 8.620 8.620 8.354 0.266 RESID 120 (Q): N 113.300 113.300 116.447 -3.147 RESID 120 (Q): HA 4.450 4.450 4.340 0.110 RESID 120 (Q): C 174.700 174.700 176.325 -1.625 RESID 120 (Q): CA 54.500 54.500 56.073 -1.573 RESID 120 (Q): CB 28.600 28.600 29.466 -0.866 RESID 120 (Q): H 7.350 7.350 8.265 -0.915 RESID 121 (R): N 114.800 114.800 114.502 0.298 RESID 121 (R): HA 4.120 4.120 4.182 -0.062 RESID 121 (R): C 175.600 175.600 175.653 -0.053 RESID 121 (R): CA 56.600 56.600 57.016 -0.416 RESID 121 (R): CB 27.700 27.700 27.428 0.272 RESID 121 (R): H 7.410 7.410 7.688 -0.278 RESID 122 (M): N 120.300 120.300 117.770 2.530 RESID 122 (M): HA 4.600 4.600 4.856 -0.256 RESID 122 (M): CA 53.700 53.700 53.314 0.386 RESID 122 (M): CB 34.700 34.700 32.831 1.869 RESID 122 (M): H 7.760 7.760 7.509 0.251 RESID 123 (P): HA 4.480 4.480 4.498 -0.018 RESID 123 (P): C 176.300 176.300 175.950 0.350 RESID 123 (P): CA 62.800 62.800 63.028 -0.228 RESID 123 (P): CB 31.300 31.300 31.583 -0.283 RESID 124 (V): N 120.000 120.000 122.612 -2.612 RESID 124 (V): HA 4.080 4.080 4.388 -0.308 RESID 124 (V): C 175.800 175.800 175.297 0.503 RESID 124 (V): CA 61.700 61.700 61.453 0.247 RESID 124 (V): CB 33.100 33.100 33.841 -0.741 RESID 124 (V): H 8.080 8.080 8.294 -0.214 RESID 125 (S): N 121.200 121.200 120.130 1.070 RESID 125 (S): HA 4.800 4.800 4.886 -0.086 RESID 125 (S): CA 56.200 56.200 56.021 0.179 RESID 125 (S): CB 63.700 63.700 63.731 -0.031 RESID 125 (S): H 8.380 8.380 8.163 0.217 RESID 126 (P): HA 4.480 4.480 4.379 0.101 RESID 126 (P): C 177.100 177.100 175.985 1.115 RESID 126 (P): CA 63.400 63.400 63.438 -0.038 RESID 126 (P): CB 31.900 31.900 30.198 1.702 RESID 127 (I): N 119.900 119.900 121.086 -1.186 RESID 127 (I): HA 4.140 4.140 4.082 0.058 RESID 127 (I): C 176.300 176.300 177.396 -1.096 RESID 127 (I): CA 61.300 61.300 62.166 -0.866 RESID 127 (I): CB 38.800 38.800 35.596 3.204 RESID 127 (I): H 8.050 8.050 8.805 -0.755 RESID 128 (S): N 119.000 119.000 116.728 2.272 RESID 128 (S): HA 4.400 4.400 4.071 0.329 RESID 128 (S): C 174.600 174.600 175.932 -1.332 RESID 128 (S): CA 58.300 58.300 61.251 -2.950 RESID 128 (S): CB 63.600 63.600 63.388 0.212 RESID 128 (S): H 8.230 8.230 8.736 -0.506 RESID 129 (Q): N 122.600 122.600 117.672 4.928 RESID 129 (Q): HA 4.230 4.230 4.207 0.023 RESID 129 (Q): C 176.200 176.200 176.806 -0.606 RESID 129 (Q): CA 56.300 56.300 56.965 -0.665 RESID 129 (Q): CB 29.100 29.100 29.011 0.089 RESID 129 (Q): H 8.340 8.340 8.230 0.110 RESID 130 (G): N 109.200 109.200 106.287 2.913 RESID 130 (G): C 175.100 175.100 174.036 1.064 RESID 130 (G): CA 45.200 45.200 44.865 0.335 RESID 130 (G): H 8.150 8.150 8.421 -0.271 RESID 131 (A): N 124.700 124.700 123.030 1.670 RESID 131 (A): HA 4.230 4.230 2.767 1.463 RESID 131 (A): C 178.700 178.700 177.261 1.439 RESID 131 (A): CA 53.800 53.800 52.413 1.387 RESID 131 (A): CB 18.900 18.900 18.205 0.695 RESID 131 (A): H 8.070 8.070 7.817 0.253 RESID 132 (S): N 113.200 113.200 114.138 -0.938 RESID 132 (S): HA 4.580 4.580 4.362 0.218 RESID 132 (S): C 175.700 175.700 175.536 0.164 RESID 132 (S): CA 58.500 58.500 59.294 -0.794 RESID 132 (S): CB 63.800 63.800 62.306 1.494 RESID 132 (S): H 8.340 8.340 7.909 0.431 RESID 133 (W): N 122.800 122.800 122.503 0.297 RESID 133 (W): HA 4.530 4.530 4.338 0.192 RESID 133 (W): C 178.200 178.200 177.879 0.321 RESID 133 (W): CA 58.900 58.900 59.194 -0.293 RESID 133 (W): CB 29.200 29.200 27.218 1.982 RESID 133 (W): H 8.380 8.380 7.024 1.356 RESID 134 (A): N 120.600 120.600 120.885 -0.285 RESID 134 (A): HA 4.250 4.250 3.942 0.308 RESID 134 (A): C 180.700 180.700 179.686 1.014 RESID 134 (A): CA 55.700 55.700 55.447 0.253 RESID 134 (A): CB 18.000 18.000 17.769 0.231 RESID 134 (A): H 8.420 8.420 8.337 0.083 RESID 135 (Q): N 118.900 118.900 117.506 1.394 RESID 135 (Q): HA 4.100 4.100 3.981 0.119 RESID 135 (Q): C 179.200 179.200 178.798 0.402 RESID 135 (Q): CA 59.000 59.000 59.135 -0.134 RESID 135 (Q): CB 28.500 28.500 28.270 0.230 RESID 135 (Q): H 7.860 7.860 8.373 -0.513 RESID 136 (E): N 120.900 120.900 119.136 1.764 RESID 136 (E): HA 3.820 3.820 4.214 -0.394 RESID 136 (E): C 177.800 177.800 179.102 -1.302 RESID 136 (E): CA 59.000 59.000 58.960 0.040 RESID 136 (E): CB 30.000 30.000 29.628 0.372 RESID 136 (E): H 7.720 7.720 8.069 -0.349 RESID 137 (D): N 118.200 118.200 120.709 -2.509 RESID 137 (D): HA 4.460 4.460 4.391 0.069 RESID 137 (D): C 178.100 178.100 178.213 -0.113 RESID 137 (D): CA 57.200 57.200 57.727 -0.527 RESID 137 (D): CB 40.100 40.100 40.626 -0.526 RESID 137 (D): H 8.800 8.800 8.582 0.218 RESID 138 (Q): N 116.900 116.900 119.167 -2.267 RESID 138 (Q): HA 3.880 3.880 4.064 -0.184 RESID 138 (Q): C 178.400 178.400 178.122 0.278 RESID 138 (Q): CA 58.900 58.900 58.587 0.313 RESID 138 (Q): CB 28.700 28.700 28.128 0.572 RESID 138 (Q): H 7.510 7.510 8.217 -0.707 RESID 139 (Q): N 119.500 119.500 119.126 0.374 RESID 139 (Q): HA 4.110 4.110 4.033 0.077 RESID 139 (Q): C 178.900 178.900 178.391 0.509 RESID 139 (Q): CA 58.900 58.900 59.275 -0.375 RESID 139 (Q): CB 28.600 28.600 28.603 -0.003 RESID 139 (Q): H 7.520 7.520 7.742 -0.222 RESID 140 (D): N 121.700 121.700 119.041 2.659 RESID 140 (D): HA 4.020 4.020 4.538 -0.518 RESID 140 (D): C 177.700 177.700 177.863 -0.163 RESID 140 (D): CA 57.300 57.300 56.572 0.728 RESID 140 (D): CB 40.700 40.700 40.960 -0.260 RESID 140 (D): H 9.130 9.130 7.747 1.383 RESID 141 (A): N 121.000 121.000 123.502 -2.502 RESID 141 (A): HA 4.250 4.250 3.977 0.273 RESID 141 (A): C 180.800 180.800 178.921 1.879 RESID 141 (A): CA 55.400 55.400 55.388 0.012 RESID 141 (A): CB 19.500 19.500 18.595 0.905 RESID 141 (A): H 8.720 8.720 7.850 0.870 RESID 142 (D): N 119.100 119.100 117.953 1.147 RESID 142 (D): HA 4.430 4.430 4.324 0.106 RESID 142 (D): C 178.600 178.600 178.822 -0.222 RESID 142 (D): CA 57.600 57.600 57.692 -0.092 RESID 142 (D): CB 41.300 41.300 40.377 0.923 RESID 142 (D): H 7.850 7.850 8.617 -0.767 RESID 143 (E): N 119.500 119.500 119.586 -0.086 RESID 143 (E): HA 4.030 4.030 4.157 -0.127 RESID 143 (E): C 180.100 180.100 178.343 1.757 RESID 143 (E): CA 59.700 59.700 58.670 1.030 RESID 143 (E): CB 29.600 29.600 29.517 0.083 RESID 143 (E): H 7.860 7.860 7.699 0.161 RESID 144 (D): N 121.000 121.000 121.994 -0.994 RESID 144 (D): HA 4.650 4.650 4.227 0.423 RESID 144 (D): C 179.500 179.500 178.609 0.891 RESID 144 (D): CA 57.500 57.500 58.866 -1.366 RESID 144 (D): CB 41.100 41.100 40.839 0.261 RESID 144 (D): H 8.840 8.840 8.356 0.484 RESID 145 (R): N 121.400 121.400 117.965 3.435 RESID 145 (R): HA 4.130 4.130 4.249 -0.119 RESID 145 (R): C 178.700 178.700 178.949 -0.249 RESID 145 (R): CA 59.500 59.500 59.501 -0.001 RESID 145 (R): CB 29.600 29.600 29.837 -0.237 RESID 145 (R): H 8.510 8.510 8.016 0.494 RESID 146 (R): N 119.400 119.400 119.320 0.080 RESID 146 (R): HA 4.110 4.110 4.120 -0.010 RESID 146 (R): C 178.400 178.400 178.351 0.049 RESID 146 (R): CA 59.400 59.400 58.729 0.671 RESID 146 (R): CB 30.200 30.200 29.749 0.451 RESID 146 (R): H 7.680 7.680 7.744 -0.064 RESID 147 (A): N 120.300 120.300 122.123 -1.823 RESID 147 (A): HA 4.310 4.310 4.177 0.133 RESID 147 (A): C 179.500 179.500 178.482 1.018 RESID 147 (A): CA 54.100 54.100 54.865 -0.766 RESID 147 (A): CB 19.100 19.100 18.855 0.245 RESID 147 (A): H 7.840 7.840 8.050 -0.210 RESID 148 (F): N 119.900 119.900 115.182 4.718 RESID 148 (F): HA 4.390 4.390 4.540 -0.150 RESID 148 (F): C 176.900 176.900 177.212 -0.312 RESID 148 (F): CA 60.500 60.500 57.923 2.577 RESID 148 (F): CB 39.700 39.700 39.026 0.674 RESID 148 (F): H 8.210 8.210 7.930 0.280 RESID 149 (Q): N 118.500 118.500 119.335 -0.835 RESID 149 (Q): HA 4.130 4.130 3.363 0.767 RESID 149 (Q): C 176.400 176.400 176.847 -0.447 RESID 149 (Q): CA 56.900 56.900 58.262 -1.362 RESID 149 (Q): CB 28.900 28.900 28.875 0.025 RESID 149 (Q): H 7.960 7.960 8.327 -0.367 RESID 150 (M): N 118.000 118.000 112.281 5.719 RESID 150 (M): HA 4.360 4.360 4.528 -0.168 RESID 150 (M): C 176.300 176.300 176.701 -0.401 RESID 150 (M): CA 56.000 56.000 55.559 0.441 RESID 150 (M): CB 32.800 32.800 35.633 -2.833 RESID 150 (M): H 7.760 7.760 7.467 0.293 RESID 151 (L): N 121.200 121.200 122.788 -1.588 RESID 151 (L): HA 4.270 4.270 4.328 -0.058 RESID 151 (L): C 177.100 177.100 175.693 1.407 RESID 151 (L): CA 55.400 55.400 53.798 1.602 RESID 151 (L): CB 42.300 42.300 40.655 1.645 RESID 151 (L): H 7.690 7.690 7.690 -0.000 RESID 152 (R): N 121.800 121.800 121.785 0.015 RESID 152 (R): HA 4.240 4.240 4.129 0.111 RESID 152 (R): C 176.000 176.000 175.971 0.029 RESID 152 (R): CA 56.200 56.200 57.603 -1.403 RESID 152 (R): CB 30.900 30.900 29.413 1.488 RESID 152 (R): H 8.120 8.120 7.934 0.186 RESID 153 (R): N 123.100 123.100 124.285 -1.185 RESID 153 (R): HA 4.360 4.360 4.477 -0.117 RESID 153 (R): C 174.900 174.900 175.497 -0.597 RESID 153 (R): CA 56.000 56.000 56.554 -0.554 RESID 153 (R): CB 31.000 31.000 31.836 -0.836 RESID 153 (R): H 8.380 8.380 8.433 -0.053 N HA C CA CB H RESID 3 (N): 2.229 -0.043 0.871 1.006 1.037 -0.687 RESID 4 (L): -3.125 0.029 -0.440 -0.216 0.139 0.551 RESID 5 (K): 1.477 -0.112 -0.340 1.440 0.347 0.139 RESID 6 (H): -1.261 -0.083 0.531 0.374 0.627 -0.089 RESID 7 (I): -1.095 -0.050 -0.934 0.476 0.690 -0.389 RESID 8 (I): 0.645 0.112 -0.006 -0.114 1.052 -0.466 RESID 9 (T): 1.179 -0.097 -0.048 0.734 -0.011 0.616 RESID 10 (L): 0.623 -0.048 0.520 1.032 1.150 0.534 RESID 11 (G): 0.660 ----- -1.557 0.363 ----- 0.107 RESID 12 (Q): -0.408 -0.376 0.854 1.892 -0.444 0.510 RESID 13 (V): 0.525 0.002 0.693 0.213 0.523 0.387 RESID 14 (I): 1.583 -0.287 -0.445 0.667 0.631 -0.055 RESID 15 (H): 0.458 -0.537 -0.884 2.238 -0.247 0.647 RESID 16 (K): -1.477 -0.016 0.358 0.336 0.376 -0.381 RESID 17 (R): -1.615 -0.187 3.234 0.064 0.011 -0.293 RESID 18 (C): 3.914 -0.361 -0.223 5.467 -0.855 1.039 RESID 19 (E): -2.063 -0.236 -0.343 -0.459 0.580 -0.217 RESID 20 (E): 1.396 -0.131 0.392 0.314 0.664 -0.338 RESID 21 (M): 1.092 -0.024 1.548 1.115 0.567 -0.448 RESID 22 (K): -3.298 -0.319 -0.348 0.571 0.615 -0.078 RESID 23 (Y): -1.583 0.320 -1.103 -2.470 0.444 -0.295 RESID 24 (C): -4.176 -0.319 -0.936 0.177 0.174 -0.472 RESID 25 (K): -4.016 -0.352 1.251 0.588 0.925 -0.358 RESID 26 (K): 1.933 0.073 1.593 -0.807 -1.321 2.011 RESID 27 (Q): 2.152 -0.351 1.618 0.284 3.215 1.569 RESID 28 (C): -0.439 0.303 -0.511 1.007 0.416 -0.364 RESID 29 (R): 0.002 -0.083 0.215 0.251 0.000 -0.008 RESID 30 (R): -0.530 -0.156 -0.471 -1.322 -0.970 0.401 RESID 31 (L): -0.311 0.349 -0.325 0.529 -0.191 -1.006 RESID 32 (G): 0.051 ----- -0.067 1.223 ----- 0.226 RESID 33 (H): -2.125 0.090 1.367 0.279 0.507 0.013 RESID 34 (R): 3.200 -0.145 1.201 0.406 0.062 0.111 RESID 35 (V): -2.617 0.086 -0.121 1.341 -0.195 0.475 RESID 36 (L): -0.709 0.122 0.467 0.316 0.258 -0.845 RESID 37 (G): -0.282 ----- 0.349 0.129 ----- 0.306 RESID 38 (L): 0.238 -0.143 -1.093 0.422 -0.722 0.310 RESID 39 (I): -7.270 0.170 1.035 -0.670 0.516 0.154 RESID 40 (K): 0.853 0.329 ----- 0.475 -0.002 -0.855 RESID 41 (P): ----- 0.105 -0.004 0.011 0.245 ----- RESID 42 (L): -4.572 0.064 -0.358 -0.706 -0.791 -0.389 RESID 43 (E): 1.612 -0.062 0.502 -0.219 0.687 -0.001 RESID 44 (M): 0.172 0.019 0.199 0.155 -0.353 0.107 RESID 45 (L): -0.029 -0.132 -0.637 -1.636 -0.641 -0.151 RESID 46 (Q): 0.136 -0.080 -1.413 -0.457 1.553 -0.554 RESID 47 (D): -1.126 0.319 -1.188 -1.596 0.260 0.049 RESID 48 (Q): 2.570 0.127 -0.033 -0.434 0.222 0.009 RESID 49 (G): -0.032 ----- 0.608 1.358 ----- 0.706 RESID 50 (K): -1.482 0.383 0.883 -0.159 1.719 -0.366 RESID 51 (R): 4.033 0.402 1.613 -0.787 0.654 0.013 RESID 52 (S): -0.990 -0.124 0.585 0.165 0.137 -0.237 RESID 53 (V): 0.280 0.183 ----- 0.153 -0.028 0.157 RESID 54 (P): ----- -0.063 0.330 0.199 2.655 ----- RESID 55 (S): 1.825 0.121 -0.546 -0.989 -0.476 0.659 RESID 56 (E): 0.188 0.054 0.651 0.246 -0.500 0.087 RESID 57 (K): 0.465 -0.110 1.117 0.453 0.374 0.035 RESID 58 (L): 1.432 0.048 -0.173 0.152 -0.879 0.374 RESID 59 (T): 4.621 -0.268 -0.082 0.265 0.068 0.439 RESID 60 (T): 0.937 -0.059 0.432 0.250 -0.119 0.853 RESID 61 (A): 0.425 -0.045 0.192 0.328 0.569 0.295 RESID 62 (M): 0.862 -0.145 -0.418 0.177 0.702 0.022 RESID 63 (N): 0.540 0.040 1.102 -0.511 -0.725 -0.512 RESID 64 (R): 2.038 0.027 0.222 0.460 0.735 0.393 RESID 65 (F): 0.782 0.152 -0.558 1.119 0.423 -0.333 RESID 66 (K): 0.068 -0.140 -1.230 1.064 0.208 -0.194 RESID 67 (A): -2.389 -0.207 1.014 0.530 -0.532 -0.318 RESID 68 (A): 0.023 0.173 0.128 0.327 -0.712 -0.421 RESID 69 (L): -0.118 0.070 0.293 -0.779 -0.209 -0.471 RESID 70 (E): 2.189 0.152 1.448 0.181 0.042 0.829 RESID 71 (E): 2.795 0.003 1.293 -0.069 0.437 0.774 RESID 72 (A): 0.895 -0.099 -1.448 0.448 -0.654 0.763 RESID 73 (N): -1.488 0.093 -0.481 0.414 0.763 -0.222 RESID 74 (G): -2.733 ----- 0.851 0.279 ----- -0.349 RESID 75 (E): 0.761 0.224 -0.769 -0.628 0.164 -0.320 RESID 76 (I): 1.958 -0.132 1.463 0.436 -0.253 -0.221 RESID 77 (E): 0.884 -0.075 1.139 0.886 -0.548 0.177 RESID 78 (K): 1.808 -0.149 0.940 1.355 -0.011 -0.600 RESID 79 (F): -0.214 0.027 -2.189 1.165 -2.102 0.668 RESID 80 (S): -1.709 0.195 -0.729 -0.487 -0.349 0.229 RESID 81 (N): 0.564 0.163 ----- -0.545 1.628 -0.671 RESID 82 (R): 0.610 0.414 -0.104 0.615 0.683 0.227 RESID 83 (S): 1.338 -0.280 0.901 1.171 -0.617 -0.014 RESID 84 (N): 0.122 -0.112 1.623 -0.404 -1.202 -0.155 RESID 85 (I): -0.594 -0.156 -0.736 -0.567 0.742 0.027 RESID 86 (C): 1.911 0.159 0.132 0.208 0.298 0.299 RESID 87 (R): -0.264 -0.210 -0.349 0.421 0.158 0.425 RESID 88 (F): -1.356 -0.122 0.572 0.861 1.000 -0.899 RESID 89 (L): -0.149 0.532 -0.225 0.213 0.510 0.489 RESID 90 (T): 0.314 -0.083 -1.606 0.403 -0.007 0.123 RESID 91 (A): -0.257 0.007 0.038 0.161 0.588 -0.767 RESID 92 (S): 0.147 -0.129 ----- -1.207 2.341 -0.463 RESID 93 (Q): 2.480 -0.019 0.221 -1.190 -0.546 0.246 RESID 94 (D): 1.326 -0.225 ----- -0.012 -0.170 -0.783 RESID 95 (K): -1.689 ----- ----- ----- ----- -0.484 RESID 96 (I): ----- -0.112 0.148 0.886 -1.493 ----- RESID 97 (L): 4.680 -0.202 -0.493 -0.341 1.032 -0.321 RESID 98 (F): 3.619 0.072 0.149 1.139 0.142 0.836 RESID 99 (K): -3.914 -0.004 0.866 1.441 1.532 -0.447 RESID 100 (D): -0.883 0.172 0.270 0.332 0.126 -0.247 RESID 101 (V): 4.314 0.112 -1.072 -1.021 0.555 0.195 RESID 102 (N): 2.216 -0.351 -0.076 -0.702 -0.282 0.633 RESID 103 (R): 0.920 -0.125 -0.608 -0.509 -1.043 -0.604 RESID 104 (K): -1.113 -0.047 0.605 0.488 -0.304 -0.406 RESID 105 (L): -3.230 -0.178 -0.128 0.350 0.391 -0.073 RESID 106 (S): -2.256 -0.620 0.694 -0.549 0.209 0.212 RESID 107 (D): -1.175 0.060 0.983 0.596 -0.220 0.857 RESID 108 (V): 0.152 0.309 0.899 -0.506 0.015 1.120 RESID 109 (W): 0.618 0.341 -0.018 0.309 0.120 0.888 RESID 110 (K): 1.036 -0.101 -1.111 0.707 0.127 0.043 RESID 111 (E): -1.449 -0.113 -0.150 0.682 0.325 -0.647 RESID 112 (L): -2.755 -0.392 -0.214 0.559 0.082 0.116 RESID 113 (S): -1.825 -0.308 0.297 0.237 -0.285 0.447 RESID 114 (L): 0.285 -0.056 1.499 0.910 1.243 -0.337 RESID 115 (L): -0.222 0.019 0.725 0.677 1.136 0.184 RESID 116 (L): -1.862 0.071 0.349 -0.677 -0.240 0.381 RESID 117 (Q): 3.276 0.015 -0.098 0.414 0.673 -0.222 RESID 118 (V): -3.168 0.115 0.185 0.226 1.029 0.759 RESID 119 (E): -0.871 0.283 -1.580 -0.997 1.043 0.266 RESID 120 (Q): -3.147 0.110 -1.625 -1.573 -0.866 -0.915 RESID 121 (R): 0.298 -0.062 -0.053 -0.416 0.272 -0.278 RESID 122 (M): 2.530 -0.256 ----- 0.386 1.869 0.251 RESID 123 (P): ----- -0.018 0.350 -0.228 -0.283 ----- RESID 124 (V): -2.612 -0.308 0.503 0.247 -0.741 -0.214 RESID 125 (S): 1.070 -0.086 ----- 0.179 -0.031 0.217 RESID 126 (P): ----- 0.101 1.115 -0.038 1.702 ----- RESID 127 (I): -1.186 0.058 -1.096 -0.866 3.204 -0.755 RESID 128 (S): 2.272 0.329 -1.332 -2.950 0.212 -0.506 RESID 129 (Q): 4.928 0.023 -0.606 -0.665 0.089 0.110 RESID 130 (G): 2.913 ----- 1.064 0.335 ----- -0.271 RESID 131 (A): 1.670 1.463 1.439 1.387 0.695 0.253 RESID 132 (S): -0.938 0.218 0.164 -0.794 1.494 0.431 RESID 133 (W): 0.297 0.192 0.321 -0.293 1.982 1.356 RESID 134 (A): -0.285 0.308 1.014 0.253 0.231 0.083 RESID 135 (Q): 1.394 0.119 0.402 -0.134 0.230 -0.513 RESID 136 (E): 1.764 -0.394 -1.302 0.040 0.372 -0.349 RESID 137 (D): -2.509 0.069 -0.113 -0.527 -0.526 0.218 RESID 138 (Q): -2.267 -0.184 0.278 0.313 0.572 -0.707 RESID 139 (Q): 0.374 0.077 0.509 -0.375 -0.003 -0.222 RESID 140 (D): 2.659 -0.518 -0.163 0.728 -0.260 1.383 RESID 141 (A): -2.502 0.273 1.879 0.012 0.905 0.870 RESID 142 (D): 1.147 0.106 -0.222 -0.092 0.923 -0.767 RESID 143 (E): -0.086 -0.127 1.757 1.030 0.083 0.161 RESID 144 (D): -0.994 0.423 0.891 -1.366 0.261 0.484 RESID 145 (R): 3.435 -0.119 -0.249 -0.001 -0.237 0.494 RESID 146 (R): 0.080 -0.010 0.049 0.671 0.451 -0.064 RESID 147 (A): -1.823 0.133 1.018 -0.766 0.245 -0.210 RESID 148 (F): 4.718 -0.150 -0.312 2.577 0.674 0.280 RESID 149 (Q): -0.835 0.767 -0.447 -1.362 0.025 -0.367 RESID 150 (M): 5.719 -0.168 -0.401 0.441 -2.833 0.293 RESID 151 (L): -1.588 -0.058 1.407 1.602 1.645 -0.000 RESID 152 (R): 0.015 0.111 0.029 -1.403 1.488 0.186 RESID 153 (R): -1.185 -0.117 -0.597 -0.554 -0.836 -0.053 DATA CS_STAT_INFO N RMS: 2.084 ppm Count: 147 Average Difference: -0.125 +/- 2.087 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 157 Average Difference: -0.004 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 144 Average Difference: -0.151 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 151 Average Difference: -0.155 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 145 Average Difference: -0.260 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 147 Average Difference: -0.039 +/- 0.530 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.969 -0.969 RESID 2 (E): HA 3.980 3.980 4.231 -0.251 RESID 2 (E): C 178.400 178.400 177.441 0.959 RESID 2 (E): CA 59.400 59.400 58.576 0.824 RESID 2 (E): CB 29.200 29.200 30.041 -0.841 RESID 2 (E): H 8.140 8.140 8.744 -0.604 RESID 3 (N): N 117.300 117.300 116.305 0.995 RESID 3 (N): HA 4.640 4.640 4.714 -0.074 RESID 3 (N): C 177.900 177.900 176.746 1.154 RESID 3 (N): CA 55.800 55.800 54.664 1.136 RESID 3 (N): CB 39.000 39.000 38.274 0.726 RESID 3 (N): H 7.960 7.960 8.709 -0.749 RESID 4 (L): N 119.700 119.700 121.488 -1.788 RESID 4 (L): HA 4.030 4.030 4.019 0.011 RESID 4 (L): C 177.900 177.900 178.158 -0.258 RESID 4 (L): CA 58.400 58.400 58.626 -0.225 RESID 4 (L): CB 42.000 42.000 41.745 0.255 RESID 4 (L): H 8.450 8.450 8.352 0.098 RESID 5 (K): N 118.200 118.200 117.011 1.189 RESID 5 (K): HA 3.940 3.940 4.001 -0.061 RESID 5 (K): C 179.200 179.200 179.568 -0.368 RESID 5 (K): CA 60.000 60.000 58.767 1.233 RESID 5 (K): CB 31.900 31.900 31.502 0.398 RESID 5 (K): H 7.940 7.940 8.323 -0.383 RESID 6 (H): N 118.400 118.400 119.608 -1.208 RESID 6 (H): HA 4.420 4.420 4.509 -0.089 RESID 6 (H): C 178.200 178.200 177.685 0.515 RESID 6 (H): CA 59.100 59.100 58.592 0.508 RESID 6 (H): CB 30.900 30.900 30.192 0.708 RESID 6 (H): H 7.710 7.710 7.801 -0.091 RESID 7 (I): N 120.300 120.300 121.587 -1.287 RESID 7 (I): HA 3.440 3.440 3.431 0.009 RESID 7 (I): C 176.500 176.500 177.614 -1.114 RESID 7 (I): CA 66.000 66.000 65.844 0.156 RESID 7 (I): CB 38.700 38.700 37.938 0.763 RESID 7 (I): H 7.950 7.950 8.258 -0.308 RESID 8 (I): N 120.200 120.200 119.452 0.748 RESID 8 (I): HA 3.580 3.580 3.453 0.127 RESID 8 (I): C 178.000 178.000 177.866 0.134 RESID 8 (I): CA 65.800 65.800 65.945 -0.145 RESID 8 (I): CB 38.600 38.600 37.581 1.020 RESID 8 (I): H 8.450 8.450 8.881 -0.431 RESID 9 (T): N 115.400 115.400 114.767 0.633 RESID 9 (T): HA 3.880 3.880 3.938 -0.058 RESID 9 (T): C 176.300 176.300 176.667 -0.367 RESID 9 (T): CA 66.900 66.900 66.407 0.493 RESID 9 (T): CB 68.800 68.800 68.922 -0.122 RESID 9 (T): H 8.120 8.120 7.484 0.636 RESID 10 (L): N 122.100 122.100 121.581 0.519 RESID 10 (L): HA 4.050 4.050 4.088 -0.038 RESID 10 (L): C 178.800 178.800 178.267 0.533 RESID 10 (L): CA 57.900 57.900 56.855 1.045 RESID 10 (L): CB 42.300 42.300 41.233 1.067 RESID 10 (L): H 7.950 7.950 7.646 0.304 RESID 11 (G): N 105.800 105.800 105.124 0.676 RESID 11 (G): C 174.700 174.700 176.197 -1.497 RESID 11 (G): CA 47.500 47.500 47.120 0.380 RESID 11 (G): H 8.660 8.660 8.493 0.167 RESID 12 (Q): N 119.600 119.600 119.931 -0.331 RESID 12 (Q): HA 3.990 3.990 4.350 -0.360 RESID 12 (Q): C 179.600 179.600 178.652 0.948 RESID 12 (Q): CA 59.300 59.300 57.549 1.751 RESID 12 (Q): CB 27.900 27.900 28.537 -0.637 RESID 12 (Q): H 8.050 8.050 7.507 0.543 RESID 13 (V): N 122.600 122.600 122.048 0.552 RESID 13 (V): HA 3.670 3.670 3.586 0.084 RESID 13 (V): C 178.500 178.500 177.662 0.838 RESID 13 (V): CA 66.700 66.700 66.904 -0.204 RESID 13 (V): CB 31.900 31.900 31.687 0.213 RESID 13 (V): H 8.300 8.300 7.840 0.460 RESID 14 (I): N 121.000 121.000 119.183 1.817 RESID 14 (I): HA 3.470 3.470 3.750 -0.280 RESID 14 (I): C 177.700 177.700 178.138 -0.438 RESID 14 (I): CA 65.800 65.800 65.162 0.638 RESID 14 (I): CB 38.400 38.400 37.846 0.554 RESID 14 (I): H 8.480 8.480 8.542 -0.062 RESID 15 (H): N 118.900 118.900 118.497 0.403 RESID 15 (H): HA 3.900 3.900 4.503 -0.603 RESID 15 (H): C 176.200 176.200 177.114 -0.914 RESID 15 (H): CA 61.300 61.300 59.088 2.212 RESID 15 (H): CB 30.000 30.000 30.288 -0.288 RESID 15 (H): H 8.250 8.250 7.593 0.657 RESID 16 (K): N 118.500 118.500 119.972 -1.472 RESID 16 (K): HA 3.670 3.670 3.683 -0.013 RESID 16 (K): C 179.200 179.200 178.869 0.331 RESID 16 (K): CA 59.500 59.500 59.108 0.393 RESID 16 (K): CB 32.500 32.500 32.216 0.284 RESID 16 (K): H 7.820 7.820 8.160 -0.340 RESID 17 (R): N 117.600 117.600 119.759 -2.159 RESID 17 (R): HA 3.960 3.960 3.967 -0.007 RESID 17 (R): C 180.600 180.600 178.498 2.102 RESID 17 (R): CA 59.200 59.200 59.593 -0.393 RESID 17 (R): CB 30.500 30.500 30.122 0.378 RESID 17 (R): H 8.330 8.330 8.780 -0.450 RESID 18 (C): N 118.100 118.100 115.230 2.870 RESID 18 (C): HA 3.890 3.890 4.115 -0.225 RESID 18 (C): C 177.300 177.300 176.492 0.808 RESID 18 (C): CA 65.900 65.900 61.549 4.351 RESID 18 (C): CB 27.600 27.600 27.559 0.041 RESID 18 (C): H 8.550 8.550 7.548 1.002 RESID 19 (E): N 117.900 117.900 119.566 -1.666 RESID 19 (E): HA 3.810 3.810 4.009 -0.199 RESID 19 (E): C 177.100 177.100 177.889 -0.789 RESID 19 (E): CA 58.300 58.300 59.059 -0.759 RESID 19 (E): CB 30.000 30.000 29.729 0.271 RESID 19 (E): H 7.540 7.540 7.622 -0.082 RESID 20 (E): N 115.400 115.400 114.983 0.417 RESID 20 (E): HA 4.220 4.220 4.346 -0.126 RESID 20 (E): C 177.100 177.100 177.292 -0.192 RESID 20 (E): CA 55.900 55.900 55.789 0.111 RESID 20 (E): CB 30.600 30.600 29.994 0.606 RESID 20 (E): H 7.190 7.190 7.532 -0.342 RESID 21 (M): N 120.500 120.500 120.187 0.313 RESID 21 (M): HA 4.260 4.260 4.202 0.058 RESID 21 (M): C 177.800 177.800 175.947 1.853 RESID 21 (M): CA 56.400 56.400 55.519 0.881 RESID 21 (M): CB 33.300 33.300 32.703 0.597 RESID 21 (M): H 6.940 6.940 7.448 -0.508 RESID 22 (K): N 120.500 120.500 122.546 -2.046 RESID 22 (K): HA 3.950 3.950 4.323 -0.373 RESID 22 (K): C 175.400 175.400 175.804 -0.404 RESID 22 (K): CA 57.000 57.000 56.349 0.651 RESID 22 (K): CB 33.600 33.600 32.755 0.845 RESID 22 (K): H 8.760 8.760 8.762 -0.002 RESID 23 (Y): N 115.500 115.500 118.358 -2.858 RESID 23 (Y): HA 4.910 4.910 4.616 0.294 RESID 23 (Y): C 173.700 173.700 174.547 -0.847 RESID 23 (Y): CA 55.000 55.000 57.553 -2.553 RESID 23 (Y): CB 41.900 41.900 41.627 0.273 RESID 23 (Y): H 7.260 7.260 7.463 -0.203 RESID 24 (C): N 113.600 113.600 114.469 -0.869 RESID 24 (C): HA 3.700 3.700 3.967 -0.267 RESID 24 (C): C 174.700 174.700 175.081 -0.381 RESID 24 (C): CA 60.400 60.400 59.951 0.449 RESID 24 (C): CB 26.100 26.100 26.854 -0.754 RESID 24 (C): H 8.720 8.720 8.836 -0.116 RESID 25 (K): N 115.800 115.800 121.743 -5.943 RESID 25 (K): HA 3.580 3.580 3.890 -0.310 RESID 25 (K): C 179.800 179.800 178.003 1.797 RESID 25 (K): CA 60.700 60.700 59.756 0.944 RESID 25 (K): CB 33.300 33.300 32.232 1.068 RESID 25 (K): H 8.050 8.050 8.601 -0.551 RESID 26 (K): N 121.000 121.000 118.044 2.956 RESID 26 (K): HA 3.990 3.990 3.878 0.112 RESID 26 (K): C 181.300 181.300 179.083 2.217 RESID 26 (K): CA 59.000 59.000 59.862 -0.862 RESID 26 (K): CB 30.400 30.400 31.992 -1.592 RESID 26 (K): H 10.600 10.600 8.290 2.311 RESID 27 (Q): N 120.500 120.500 118.366 2.134 RESID 27 (Q): HA 3.970 3.970 4.297 -0.327 RESID 27 (Q): C 180.200 180.200 178.527 1.673 RESID 27 (Q): CA 59.300 59.300 59.458 -0.158 RESID 27 (Q): CB 32.100 32.100 28.760 3.340 RESID 27 (Q): H 9.890 9.890 8.203 1.687 RESID 28 (C): N 118.800 118.800 118.564 0.236 RESID 28 (C): HA 4.210 4.210 3.729 0.481 RESID 28 (C): C 176.200 176.200 176.332 -0.132 RESID 28 (C): CA 64.300 64.300 64.118 0.182 RESID 28 (C): CB 26.800 26.800 27.292 -0.492 RESID 28 (C): H 8.550 8.550 8.859 -0.309 RESID 29 (R): N 119.300 119.300 119.582 -0.282 RESID 29 (R): HA 3.870 3.870 3.773 0.097 RESID 29 (R): C 178.900 178.900 178.395 0.505 RESID 29 (R): CA 59.300 59.300 58.901 0.399 RESID 29 (R): CB 29.200 29.200 28.938 0.262 RESID 29 (R): H 8.700 8.700 8.490 0.210 RESID 30 (R): N 119.700 119.700 119.471 0.229 RESID 30 (R): HA 3.890 3.890 3.956 -0.066 RESID 30 (R): C 178.000 178.000 178.423 -0.423 RESID 30 (R): CA 58.200 58.200 59.193 -0.993 RESID 30 (R): CB 29.100 29.100 29.996 -0.896 RESID 30 (R): H 7.810 7.810 7.371 0.439 RESID 31 (L): N 120.600 120.600 120.807 -0.207 RESID 31 (L): HA 4.040 4.040 3.478 0.562 RESID 31 (L): C 178.400 178.400 177.991 0.409 RESID 31 (L): CA 58.300 58.300 57.821 0.479 RESID 31 (L): CB 40.200 40.200 40.258 -0.057 RESID 31 (L): H 7.310 7.310 7.643 -0.333 RESID 32 (G): N 105.200 105.200 105.186 0.014 RESID 32 (G): C 175.600 175.600 176.020 -0.420 RESID 32 (G): CA 48.400 48.400 47.266 1.134 RESID 32 (G): H 7.960 7.960 7.834 0.126 RESID 33 (H): N 120.500 120.500 122.094 -1.594 RESID 33 (H): HA 4.230 4.230 4.141 0.089 RESID 33 (H): C 179.400 179.400 178.203 1.197 RESID 33 (H): CA 59.600 59.600 58.969 0.631 RESID 33 (H): CB 30.600 30.600 30.030 0.570 RESID 33 (H): H 8.340 8.340 8.329 0.011 RESID 34 (R): N 121.900 121.900 119.011 2.889 RESID 34 (R): HA 3.870 3.870 4.098 -0.228 RESID 34 (R): C 179.600 179.600 178.541 1.059 RESID 34 (R): CA 59.500 59.500 59.123 0.377 RESID 34 (R): CB 30.100 30.100 29.932 0.168 RESID 34 (R): H 8.680 8.680 8.562 0.118 RESID 35 (V): N 118.500 118.500 120.873 -2.373 RESID 35 (V): HA 3.410 3.410 3.430 -0.020 RESID 35 (V): C 177.600 177.600 178.407 -0.807 RESID 35 (V): CA 67.800 67.800 66.382 1.418 RESID 35 (V): CB 31.300 31.300 31.502 -0.202 RESID 35 (V): H 8.500 8.500 8.114 0.386 RESID 36 (L): N 118.300 118.300 120.202 -1.902 RESID 36 (L): HA 3.900 3.900 3.843 0.057 RESID 36 (L): C 179.600 179.600 178.942 0.658 RESID 36 (L): CA 58.000 58.000 57.907 0.093 RESID 36 (L): CB 41.400 41.400 40.862 0.538 RESID 36 (L): H 7.890 7.890 8.828 -0.938 RESID 37 (G): N 104.900 104.900 104.868 0.032 RESID 37 (G): C 175.700 175.700 175.489 0.211 RESID 37 (G): CA 46.700 46.700 46.617 0.083 RESID 37 (G): H 7.760 7.760 7.556 0.204 RESID 38 (L): N 120.500 120.500 119.510 0.990 RESID 38 (L): HA 3.590 3.590 3.827 -0.237 RESID 38 (L): C 176.900 176.900 178.007 -1.107 RESID 38 (L): CA 56.500 56.500 55.878 0.622 RESID 38 (L): CB 41.600 41.600 42.391 -0.791 RESID 38 (L): H 7.720 7.720 7.577 0.143 RESID 39 (I): N 108.700 108.700 116.533 -7.833 RESID 39 (I): HA 4.190 4.190 3.984 0.206 RESID 39 (I): C 178.100 178.100 177.136 0.964 RESID 39 (I): CA 62.700 62.700 63.583 -0.883 RESID 39 (I): CB 38.500 38.500 37.971 0.529 RESID 39 (I): H 7.540 7.540 7.453 0.087 RESID 40 (K): N 122.800 122.800 122.521 0.279 RESID 40 (K): HA 4.430 4.430 4.217 0.213 RESID 40 (K): CA 60.700 60.700 59.769 0.931 RESID 40 (K): CB 29.400 29.400 29.328 0.072 RESID 40 (K): H 7.600 7.600 8.396 -0.796 RESID 41 (P): HA 4.430 4.430 4.307 0.123 RESID 41 (P): C 178.700 178.700 178.878 -0.178 RESID 41 (P): CA 65.500 65.500 65.800 -0.300 RESID 41 (P): CB 31.600 31.600 31.450 0.150 RESID 42 (L): N 114.400 114.400 117.474 -3.074 RESID 42 (L): HA 4.060 4.060 3.981 0.079 RESID 42 (L): C 178.800 178.800 179.064 -0.264 RESID 42 (L): CA 57.100 57.100 57.709 -0.609 RESID 42 (L): CB 40.300 40.300 41.079 -0.779 RESID 42 (L): H 7.200 7.200 7.742 -0.542 RESID 43 (E): N 119.200 119.200 117.828 1.372 RESID 43 (E): HA 3.920 3.920 3.963 -0.043 RESID 43 (E): C 179.100 179.100 178.657 0.443 RESID 43 (E): CA 59.500 59.500 59.479 0.021 RESID 43 (E): CB 30.100 30.100 29.390 0.710 RESID 43 (E): H 8.120 8.120 8.074 0.046 RESID 44 (M): N 116.500 116.500 115.350 1.150 RESID 44 (M): HA 4.310 4.310 4.285 0.025 RESID 44 (M): C 177.900 177.900 177.323 0.577 RESID 44 (M): CA 57.600 57.600 57.511 0.089 RESID 44 (M): CB 32.500 32.500 32.980 -0.480 RESID 44 (M): H 7.600 7.600 7.571 0.029 RESID 45 (L): N 119.900 119.900 117.702 2.198 RESID 45 (L): HA 4.150 4.150 4.280 -0.130 RESID 45 (L): C 178.000 178.000 178.721 -0.721 RESID 45 (L): CA 56.600 56.600 57.610 -1.010 RESID 45 (L): CB 42.000 42.000 42.959 -0.959 RESID 45 (L): H 7.620 7.620 7.846 -0.226 RESID 46 (Q): N 118.300 118.300 118.137 0.163 RESID 46 (Q): HA 4.020 4.020 4.123 -0.103 RESID 46 (Q): C 176.500 176.500 178.175 -1.675 RESID 46 (Q): CA 57.700 57.700 58.167 -0.467 RESID 46 (Q): CB 29.500 29.500 27.873 1.627 RESID 46 (Q): H 7.950 7.950 8.591 -0.641 RESID 47 (D): N 119.000 119.000 120.145 -1.145 RESID 47 (D): HA 4.570 4.570 4.353 0.217 RESID 47 (D): C 176.900 176.900 178.175 -1.275 RESID 47 (D): CA 55.300 55.300 56.766 -1.466 RESID 47 (D): CB 41.300 41.300 40.959 0.341 RESID 47 (D): H 7.890 7.890 8.010 -0.120 RESID 48 (Q): N 119.500 119.500 116.672 2.828 RESID 48 (Q): HA 4.230 4.230 4.110 0.120 RESID 48 (Q): C 177.200 177.200 177.299 -0.099 RESID 48 (Q): CA 56.700 56.700 56.842 -0.142 RESID 48 (Q): CB 29.300 29.300 28.686 0.614 RESID 48 (Q): H 8.080 8.080 7.852 0.228 RESID 49 (G): N 108.100 108.100 109.100 -1.000 RESID 49 (G): C 174.300 174.300 174.483 -0.183 RESID 49 (G): CA 46.000 46.000 45.952 0.049 RESID 49 (G): H 8.270 8.270 7.752 0.518 RESID 50 (K): N 120.200 120.200 118.896 1.304 RESID 50 (K): HA 4.320 4.320 4.230 0.090 RESID 50 (K): C 176.400 176.400 176.854 -0.454 RESID 50 (K): CA 56.500 56.500 56.977 -0.477 RESID 50 (K): CB 32.900 32.900 33.716 -0.816 RESID 50 (K): H 8.130 8.130 8.311 -0.181 RESID 51 (R): N 121.300 121.300 118.656 2.644 RESID 51 (R): HA 4.460 4.460 4.447 0.013 RESID 51 (R): C 176.100 176.100 173.799 2.301 RESID 51 (R): CA 56.000 56.000 56.678 -0.678 RESID 51 (R): CB 31.200 31.200 32.223 -1.023 RESID 51 (R): H 8.260 8.260 8.053 0.207 RESID 52 (S): N 116.900 116.900 118.720 -1.820 RESID 52 (S): HA 4.550 4.550 4.839 -0.289 RESID 52 (S): C 173.900 173.900 173.148 0.752 RESID 52 (S): CA 57.800 57.800 57.666 0.134 RESID 52 (S): CB 64.300 64.300 64.193 0.107 RESID 52 (S): H 8.150 8.150 8.512 -0.362 RESID 53 (V): N 124.300 124.300 125.499 -1.199 RESID 53 (V): HA 4.290 4.290 4.097 0.193 RESID 53 (V): CA 60.400 60.400 60.731 -0.331 RESID 53 (V): CB 32.500 32.500 32.872 -0.372 RESID 53 (V): H 8.420 8.420 8.380 0.040 RESID 54 (P): HA 4.490 4.490 4.546 -0.056 RESID 54 (P): C 176.600 176.600 176.155 0.445 RESID 54 (P): CA 62.500 62.500 62.070 0.430 RESID 54 (P): CB 32.600 32.600 30.174 2.426 RESID 55 (S): N 119.500 119.500 117.377 2.123 RESID 55 (S): HA 4.370 4.370 4.302 0.068 RESID 55 (S): C 175.500 175.500 176.011 -0.511 RESID 55 (S): CA 58.200 58.200 57.454 0.746 RESID 55 (S): CB 64.200 64.200 65.022 -0.822 RESID 55 (S): H 8.970 8.970 8.192 0.778 RESID 56 (E): N 123.000 123.000 127.896 -4.896 RESID 56 (E): HA 4.140 4.140 4.030 0.110 RESID 56 (E): C 179.300 179.300 178.128 1.172 RESID 56 (E): CA 59.700 59.700 59.859 -0.159 RESID 56 (E): CB 29.200 29.200 29.722 -0.522 RESID 56 (E): H 9.030 9.030 8.983 0.047 RESID 57 (K): N 118.900 118.900 118.594 0.306 RESID 57 (K): HA 4.000 4.000 4.127 -0.127 RESID 57 (K): C 179.400 179.400 178.492 0.908 RESID 57 (K): CA 59.600 59.600 58.926 0.674 RESID 57 (K): CB 32.700 32.700 31.892 0.808 RESID 57 (K): H 8.150 8.150 7.510 0.640 RESID 58 (L): N 122.800 122.800 121.386 1.414 RESID 58 (L): HA 4.100 4.100 4.121 -0.021 RESID 58 (L): C 178.200 178.200 178.616 -0.416 RESID 58 (L): CA 58.300 58.300 58.149 0.151 RESID 58 (L): CB 40.500 40.500 41.298 -0.798 RESID 58 (L): H 8.420 8.420 7.867 0.553 RESID 59 (T): N 117.800 117.800 113.088 4.712 RESID 59 (T): HA 3.730 3.730 4.057 -0.327 RESID 59 (T): C 176.800 176.800 176.735 0.065 RESID 59 (T): CA 67.500 67.500 66.870 0.630 RESID 59 (T): CB 68.400 68.400 68.204 0.197 RESID 59 (T): H 8.600 8.600 8.441 0.159 RESID 60 (T): N 118.300 118.300 117.744 0.556 RESID 60 (T): HA 3.980 3.980 4.053 -0.073 RESID 60 (T): C 176.400 176.400 175.722 0.678 RESID 60 (T): CA 66.900 66.900 66.854 0.046 RESID 60 (T): CB 68.400 68.400 68.595 -0.195 RESID 60 (T): H 8.390 8.390 7.517 0.873 RESID 61 (A): N 124.900 124.900 124.335 0.565 RESID 61 (A): HA 4.120 4.120 4.211 -0.091 RESID 61 (A): C 180.000 180.000 179.725 0.275 RESID 61 (A): CA 55.800 55.800 55.341 0.459 RESID 61 (A): CB 18.800 18.800 18.272 0.528 RESID 61 (A): H 8.090 8.090 7.699 0.391 RESID 62 (M): N 118.300 118.300 117.115 1.185 RESID 62 (M): HA 4.110 4.110 4.292 -0.182 RESID 62 (M): C 178.300 178.300 178.786 -0.486 RESID 62 (M): CA 59.600 59.600 59.626 -0.026 RESID 62 (M): CB 32.500 32.500 32.220 0.280 RESID 62 (M): H 8.820 8.820 8.631 0.189 RESID 63 (N): N 119.500 119.500 119.151 0.349 RESID 63 (N): HA 4.580 4.580 4.553 0.027 RESID 63 (N): C 179.000 179.000 177.561 1.439 RESID 63 (N): CA 56.300 56.300 56.566 -0.266 RESID 63 (N): CB 37.700 37.700 38.499 -0.799 RESID 63 (N): H 8.320 8.320 8.578 -0.258 RESID 64 (R): N 122.500 122.500 118.874 3.626 RESID 64 (R): HA 4.190 4.190 4.083 0.107 RESID 64 (R): C 179.300 179.300 178.672 0.628 RESID 64 (R): CA 59.700 59.700 59.272 0.428 RESID 64 (R): CB 30.700 30.700 29.652 1.048 RESID 64 (R): H 8.560 8.560 8.456 0.104 RESID 65 (F): N 123.100 123.100 123.426 -0.326 RESID 65 (F): HA 4.470 4.470 4.400 0.070 RESID 65 (F): C 176.400 176.400 176.902 -0.502 RESID 65 (F): CA 60.600 60.600 59.072 1.528 RESID 65 (F): CB 39.400 39.400 39.190 0.211 RESID 65 (F): H 8.560 8.560 8.842 -0.282 RESID 66 (K): N 119.800 119.800 119.931 -0.131 RESID 66 (K): HA 3.620 3.620 3.716 -0.096 RESID 66 (K): C 177.600 177.600 178.790 -1.190 RESID 66 (K): CA 60.700 60.700 59.574 1.126 RESID 66 (K): CB 32.500 32.500 32.253 0.247 RESID 66 (K): H 8.610 8.610 8.651 -0.041 RESID 67 (A): N 119.000 119.000 121.432 -2.432 RESID 67 (A): HA 4.230 4.230 4.022 0.208 RESID 67 (A): C 180.400 180.400 178.976 1.424 RESID 67 (A): CA 55.000 55.000 54.780 0.220 RESID 67 (A): CB 18.000 18.000 18.557 -0.557 RESID 67 (A): H 8.000 8.000 8.499 -0.499 RESID 68 (A): N 122.200 122.200 121.966 0.234 RESID 68 (A): HA 4.190 4.190 4.086 0.104 RESID 68 (A): C 179.800 179.800 179.807 -0.007 RESID 68 (A): CA 55.200 55.200 54.838 0.362 RESID 68 (A): CB 17.800 17.800 18.278 -0.478 RESID 68 (A): H 7.950 7.950 8.161 -0.211 RESID 69 (L): N 118.900 118.900 119.145 -0.245 RESID 69 (L): HA 3.850 3.850 3.827 0.023 RESID 69 (L): C 179.200 179.200 179.006 0.194 RESID 69 (L): CA 57.500 57.500 58.186 -0.686 RESID 69 (L): CB 41.400 41.400 41.539 -0.139 RESID 69 (L): H 8.020 8.020 8.297 -0.277 RESID 70 (E): N 120.500 120.500 117.785 2.715 RESID 70 (E): HA 3.940 3.940 3.835 0.105 RESID 70 (E): C 180.500 180.500 179.040 1.460 RESID 70 (E): CA 59.900 59.900 59.828 0.072 RESID 70 (E): CB 29.200 29.200 28.898 0.302 RESID 70 (E): H 8.590 8.590 7.752 0.838 RESID 71 (E): N 122.200 122.200 118.974 3.226 RESID 71 (E): HA 4.070 4.070 4.086 -0.016 RESID 71 (E): C 179.600 179.600 178.726 0.874 RESID 71 (E): CA 59.400 59.400 59.119 0.281 RESID 71 (E): CB 29.400 29.400 28.419 0.981 RESID 71 (E): H 8.300 8.300 7.572 0.728 RESID 72 (A): N 122.800 122.800 122.994 -0.194 RESID 72 (A): HA 3.890 3.890 4.041 -0.151 RESID 72 (A): C 178.500 178.500 180.041 -1.541 RESID 72 (A): CA 55.700 55.700 55.161 0.539 RESID 72 (A): CB 17.200 17.200 18.049 -0.849 RESID 72 (A): H 8.330 8.330 7.705 0.625 RESID 73 (N): N 115.700 115.700 117.386 -1.686 RESID 73 (N): HA 4.450 4.450 4.345 0.105 RESID 73 (N): C 177.600 177.600 177.995 -0.395 RESID 73 (N): CA 56.300 56.300 56.089 0.211 RESID 73 (N): CB 38.900 38.900 38.148 0.752 RESID 73 (N): H 8.460 8.460 8.616 -0.156 RESID 74 (G): N 105.500 105.500 108.170 -2.670 RESID 74 (G): C 177.100 177.100 176.308 0.792 RESID 74 (G): CA 47.000 47.000 46.940 0.060 RESID 74 (G): H 8.070 8.070 8.590 -0.520 RESID 75 (E): N 123.500 123.500 122.127 1.373 RESID 75 (E): HA 4.110 4.110 3.880 0.230 RESID 75 (E): C 178.500 178.500 179.278 -0.778 RESID 75 (E): CA 58.700 58.700 58.971 -0.271 RESID 75 (E): CB 29.900 29.900 29.550 0.349 RESID 75 (E): H 8.110 8.110 8.470 -0.360 RESID 76 (I): N 120.300 120.300 118.994 1.306 RESID 76 (I): HA 3.820 3.820 3.989 -0.169 RESID 76 (I): C 178.300 178.300 176.953 1.347 RESID 76 (I): CA 65.500 65.500 64.669 0.831 RESID 76 (I): CB 37.900 37.900 38.270 -0.370 RESID 76 (I): H 8.330 8.330 8.191 0.139 RESID 77 (E): N 119.400 119.400 118.704 0.696 RESID 77 (E): HA 3.920 3.920 3.966 -0.046 RESID 77 (E): C 180.200 180.200 179.085 1.115 RESID 77 (E): CA 59.700 59.700 58.930 0.770 RESID 77 (E): CB 29.300 29.300 29.934 -0.634 RESID 77 (E): H 7.860 7.860 7.843 0.017 RESID 78 (K): N 121.600 121.600 119.770 1.830 RESID 78 (K): HA 3.900 3.900 4.045 -0.145 RESID 78 (K): C 179.200 179.200 178.314 0.886 RESID 78 (K): CA 59.900 59.900 58.347 1.553 RESID 78 (K): CB 32.300 32.300 32.246 0.054 RESID 78 (K): H 7.760 7.760 8.341 -0.581 RESID 79 (F): N 115.900 115.900 116.071 -0.171 RESID 79 (F): HA 4.680 4.680 4.634 0.046 RESID 79 (F): C 174.100 174.100 176.134 -2.034 RESID 79 (F): CA 58.200 58.200 56.983 1.217 RESID 79 (F): CB 36.900 36.900 38.766 -1.866 RESID 79 (F): H 8.170 8.170 7.394 0.776 RESID 80 (S): N 113.300 113.300 114.565 -1.265 RESID 80 (S): HA 4.500 4.500 4.254 0.246 RESID 80 (S): C 173.700 173.700 174.544 -0.844 RESID 80 (S): CA 60.500 60.500 61.055 -0.555 RESID 80 (S): CB 63.400 63.400 63.749 -0.349 RESID 80 (S): H 7.700 7.700 7.481 0.219 RESID 81 (N): N 119.500 119.500 118.814 0.686 RESID 81 (N): HA 4.970 4.970 4.741 0.229 RESID 81 (N): CA 52.100 52.100 52.776 -0.676 RESID 81 (N): CB 40.300 40.300 38.946 1.354 RESID 81 (N): H 7.290 7.290 7.944 -0.654 RESID 82 (R): N 127.400 127.400 125.854 1.546 RESID 82 (R): HA 3.590 3.590 2.955 0.635 RESID 82 (R): C 177.700 177.700 176.893 0.807 RESID 82 (R): CA 59.800 59.800 59.619 0.181 RESID 82 (R): CB 30.100 30.100 29.087 1.013 RESID 82 (R): H 9.050 9.050 8.662 0.388 RESID 83 (S): N 114.600 114.600 114.368 0.232 RESID 83 (S): HA 3.930 3.930 4.173 -0.242 RESID 83 (S): C 177.100 177.100 176.515 0.585 RESID 83 (S): CA 62.200 62.200 61.364 0.836 RESID 83 (S): CB 62.000 62.000 62.203 -0.203 RESID 83 (S): H 8.390 8.390 8.478 -0.088 RESID 84 (N): N 119.700 119.700 119.809 -0.109 RESID 84 (N): HA 4.600 4.600 4.694 -0.094 RESID 84 (N): C 179.100 179.100 177.154 1.946 RESID 84 (N): CA 55.400 55.400 55.531 -0.131 RESID 84 (N): CB 37.600 37.600 38.520 -0.920 RESID 84 (N): H 7.980 7.980 7.991 -0.011 RESID 85 (I): N 122.100 122.100 122.152 -0.052 RESID 85 (I): HA 3.820 3.820 4.113 -0.293 RESID 85 (I): C 176.900 176.900 177.447 -0.547 RESID 85 (I): CA 64.700 64.700 64.289 0.411 RESID 85 (I): CB 37.400 37.400 37.166 0.234 RESID 85 (I): H 7.760 7.760 7.078 0.682 RESID 86 (C): N 119.200 119.200 117.338 1.862 RESID 86 (C): HA 3.940 3.940 3.442 0.498 RESID 86 (C): C 177.400 177.400 177.391 0.009 RESID 86 (C): CA 63.800 63.800 62.938 0.862 RESID 86 (C): CB 26.900 26.900 26.131 0.769 RESID 86 (C): H 8.330 8.330 8.156 0.174 RESID 87 (R): N 119.200 119.200 118.999 0.201 RESID 87 (R): HA 4.020 4.020 4.213 -0.193 RESID 87 (R): C 178.500 178.500 178.560 -0.060 RESID 87 (R): CA 59.500 59.500 59.356 0.144 RESID 87 (R): CB 30.300 30.300 30.296 0.004 RESID 87 (R): H 7.900 7.900 7.429 0.471 RESID 88 (F): N 120.300 120.300 121.600 -1.300 RESID 88 (F): HA 4.220 4.220 4.338 -0.118 RESID 88 (F): C 177.200 177.200 177.166 0.034 RESID 88 (F): CA 61.500 61.500 60.520 0.980 RESID 88 (F): CB 39.800 39.800 38.686 1.114 RESID 88 (F): H 7.760 7.760 7.822 -0.062 RESID 89 (L): N 117.900 117.900 119.231 -1.331 RESID 89 (L): HA 3.640 3.640 2.972 0.668 RESID 89 (L): C 178.700 178.700 178.543 0.157 RESID 89 (L): CA 57.400 57.400 57.460 -0.060 RESID 89 (L): CB 41.600 41.600 40.580 1.020 RESID 89 (L): H 8.590 8.590 8.109 0.481 RESID 90 (T): N 112.000 112.000 112.120 -0.120 RESID 90 (T): HA 3.980 3.980 4.067 -0.087 RESID 90 (T): C 174.900 174.900 176.669 -1.769 RESID 90 (T): CA 65.200 65.200 65.022 0.178 RESID 90 (T): CB 69.300 69.300 69.389 -0.089 RESID 90 (T): H 7.690 7.690 7.480 0.210 RESID 91 (A): N 122.400 122.400 122.035 0.365 RESID 91 (A): HA 4.270 4.270 4.236 0.034 RESID 91 (A): C 177.500 177.500 177.404 0.096 RESID 91 (A): CA 53.000 53.000 53.200 -0.200 RESID 91 (A): CB 20.000 20.000 19.009 0.990 RESID 91 (A): H 7.220 7.220 7.999 -0.779 RESID 92 (S): N 112.900 112.900 112.800 0.100 RESID 92 (S): HA 4.130 4.130 4.237 -0.107 RESID 92 (S): CA 57.600 57.600 59.114 -1.514 RESID 92 (S): CB 64.000 64.000 61.699 2.301 RESID 92 (S): H 7.510 7.510 8.017 -0.507 RESID 93 (Q): N 125.700 125.700 122.114 3.586 RESID 93 (Q): HA 4.200 4.200 4.304 -0.104 RESID 93 (Q): C 176.700 176.700 176.376 0.324 RESID 93 (Q): CA 57.700 57.700 58.379 -0.679 RESID 93 (Q): CB 29.000 29.000 29.378 -0.378 RESID 93 (Q): H 8.710 8.710 8.566 0.144 RESID 94 (D): N 116.400 116.400 117.031 -0.631 RESID 94 (D): HA 4.560 4.560 4.910 -0.350 RESID 94 (D): CA 54.000 54.000 53.988 0.012 RESID 94 (D): CB 41.700 41.700 42.205 -0.505 RESID 94 (D): H 7.800 7.800 8.686 -0.886 RESID 95 (K): N 114.300 114.300 115.077 -0.777 RESID 95 (K): H 8.290 8.290 8.669 -0.379 RESID 96 (I): HA 4.320 4.320 4.447 -0.127 RESID 96 (I): C 177.000 177.000 176.913 0.087 RESID 96 (I): CA 60.800 60.800 59.888 0.912 RESID 96 (I): CB 38.100 38.100 39.808 -1.708 RESID 97 (L): N 131.100 131.100 127.607 3.493 RESID 97 (L): HA 3.120 3.120 3.629 -0.509 RESID 97 (L): C 177.200 177.200 177.341 -0.141 RESID 97 (L): CA 58.000 58.000 58.556 -0.556 RESID 97 (L): CB 42.900 42.900 41.676 1.224 RESID 97 (L): H 8.620 8.620 9.007 -0.387 RESID 98 (F): N 113.600 113.600 111.304 2.296 RESID 98 (F): HA 5.100 5.100 5.017 0.083 RESID 98 (F): C 175.400 175.400 175.534 -0.134 RESID 98 (F): CA 55.700 55.700 53.923 1.777 RESID 98 (F): CB 37.600 37.600 37.208 0.392 RESID 98 (F): H 8.450 8.450 8.033 0.417 RESID 99 (K): N 119.500 119.500 124.052 -4.552 RESID 99 (K): HA 3.880 3.880 3.790 0.090 RESID 99 (K): C 178.900 178.900 177.930 0.970 RESID 99 (K): CA 61.100 61.100 60.033 1.067 RESID 99 (K): CB 33.500 33.500 32.392 1.108 RESID 99 (K): H 6.790 6.790 7.327 -0.537 RESID 100 (D): N 117.800 117.800 118.653 -0.853 RESID 100 (D): HA 4.610 4.610 4.393 0.217 RESID 100 (D): C 179.000 179.000 178.208 0.792 RESID 100 (D): CA 57.800 57.800 57.211 0.589 RESID 100 (D): CB 40.400 40.400 40.395 0.005 RESID 100 (D): H 8.520 8.520 8.581 -0.061 RESID 101 (V): N 122.600 122.600 118.815 3.785 RESID 101 (V): HA 3.860 3.860 3.766 0.094 RESID 101 (V): C 177.100 177.100 178.121 -1.021 RESID 101 (V): CA 65.700 65.700 66.869 -1.169 RESID 101 (V): CB 32.300 32.300 31.851 0.449 RESID 101 (V): H 8.210 8.210 7.957 0.253 RESID 102 (N): N 121.000 121.000 117.695 3.305 RESID 102 (N): HA 4.560 4.560 4.796 -0.236 RESID 102 (N): C 178.500 178.500 177.901 0.599 RESID 102 (N): CA 56.200 56.200 56.481 -0.281 RESID 102 (N): CB 37.900 37.900 38.262 -0.362 RESID 102 (N): H 9.060 9.060 8.634 0.426 RESID 103 (R): N 120.700 120.700 119.429 1.271 RESID 103 (R): HA 4.160 4.160 4.258 -0.098 RESID 103 (R): C 177.900 177.900 178.207 -0.307 RESID 103 (R): CA 59.100 59.100 59.278 -0.178 RESID 103 (R): CB 29.900 29.900 30.857 -0.957 RESID 103 (R): H 7.640 7.640 8.168 -0.528 RESID 104 (K): N 119.700 119.700 120.827 -1.127 RESID 104 (K): HA 4.190 4.190 4.283 -0.093 RESID 104 (K): C 179.300 179.300 178.779 0.521 RESID 104 (K): CA 60.100 60.100 59.310 0.790 RESID 104 (K): CB 32.500 32.500 32.842 -0.342 RESID 104 (K): H 7.960 7.960 8.258 -0.298 RESID 105 (L): N 118.200 118.200 121.189 -2.989 RESID 105 (L): HA 4.040 4.040 4.219 -0.179 RESID 105 (L): C 178.400 178.400 178.400 0.000 RESID 105 (L): CA 58.500 58.500 58.342 0.158 RESID 105 (L): CB 42.500 42.500 42.058 0.442 RESID 105 (L): H 8.990 8.990 9.043 -0.053 RESID 106 (S): N 111.700 111.700 115.166 -3.466 RESID 106 (S): HA 3.870 3.870 4.452 -0.582 RESID 106 (S): C 177.500 177.500 176.492 1.008 RESID 106 (S): CA 61.400 61.400 61.546 -0.146 RESID 106 (S): CB 62.600 62.600 62.784 -0.184 RESID 106 (S): H 7.980 7.980 7.908 0.072 RESID 107 (D): N 122.000 122.000 122.985 -0.985 RESID 107 (D): HA 4.440 4.440 4.381 0.059 RESID 107 (D): C 179.700 179.700 178.484 1.216 RESID 107 (D): CA 57.900 57.900 57.226 0.674 RESID 107 (D): CB 40.600 40.600 40.248 0.352 RESID 107 (D): H 8.500 8.500 7.693 0.807 RESID 108 (V): N 119.200 119.200 119.607 -0.407 RESID 108 (V): HA 4.010 4.010 3.810 0.200 RESID 108 (V): C 178.400 178.400 177.597 0.803 RESID 108 (V): CA 65.600 65.600 66.079 -0.479 RESID 108 (V): CB 31.500 31.500 31.084 0.416 RESID 108 (V): H 8.830 8.830 7.801 1.029 RESID 109 (W): N 121.900 121.900 121.256 0.644 RESID 109 (W): HA 4.270 4.270 3.857 0.413 RESID 109 (W): C 178.000 178.000 177.776 0.224 RESID 109 (W): CA 60.100 60.100 59.790 0.310 RESID 109 (W): CB 29.700 29.700 29.367 0.333 RESID 109 (W): H 8.710 8.710 7.778 0.932 RESID 110 (K): N 119.500 119.500 118.542 0.958 RESID 110 (K): HA 3.630 3.630 3.654 -0.024 RESID 110 (K): C 178.000 178.000 178.928 -0.928 RESID 110 (K): CA 60.500 60.500 60.277 0.223 RESID 110 (K): CB 32.200 32.200 32.037 0.163 RESID 110 (K): H 8.010 8.010 7.646 0.364 RESID 111 (E): N 116.700 116.700 119.030 -2.330 RESID 111 (E): HA 4.010 4.010 4.098 -0.088 RESID 111 (E): C 178.400 178.400 179.111 -0.711 RESID 111 (E): CA 58.800 58.800 58.672 0.128 RESID 111 (E): CB 30.400 30.400 29.832 0.568 RESID 111 (E): H 7.000 7.000 7.916 -0.916 RESID 112 (L): N 119.000 119.000 121.238 -2.238 RESID 112 (L): HA 3.740 3.740 4.225 -0.485 RESID 112 (L): C 177.600 177.600 177.763 -0.163 RESID 112 (L): CA 57.800 57.800 57.170 0.630 RESID 112 (L): CB 42.200 42.200 42.043 0.157 RESID 112 (L): H 8.380 8.380 8.145 0.235 RESID 113 (S): N 113.100 113.100 115.004 -1.904 RESID 113 (S): HA 3.190 3.190 3.511 -0.321 RESID 113 (S): C 176.300 176.300 176.122 0.178 RESID 113 (S): CA 61.600 61.600 61.306 0.294 RESID 113 (S): CB 61.800 61.800 61.939 -0.139 RESID 113 (S): H 8.490 8.490 7.953 0.537 RESID 114 (L): N 121.500 121.500 120.909 0.591 RESID 114 (L): HA 4.020 4.020 3.939 0.081 RESID 114 (L): C 179.100 179.100 178.073 1.027 RESID 114 (L): CA 58.000 58.000 57.957 0.043 RESID 114 (L): CB 41.800 41.800 41.300 0.500 RESID 114 (L): H 6.810 6.810 7.205 -0.395 RESID 115 (L): N 118.200 118.200 118.814 -0.614 RESID 115 (L): HA 4.060 4.060 3.875 0.185 RESID 115 (L): C 179.600 179.600 179.222 0.378 RESID 115 (L): CA 57.700 57.700 57.487 0.213 RESID 115 (L): CB 43.100 43.100 41.569 1.531 RESID 115 (L): H 7.270 7.270 7.202 0.068 RESID 116 (L): N 118.700 118.700 119.868 -1.168 RESID 116 (L): HA 3.850 3.850 3.890 -0.040 RESID 116 (L): C 179.300 179.300 179.474 -0.174 RESID 116 (L): CA 57.600 57.600 58.011 -0.411 RESID 116 (L): CB 41.400 41.400 41.659 -0.259 RESID 116 (L): H 8.440 8.440 8.232 0.208 RESID 117 (Q): N 119.500 119.500 117.101 2.399 RESID 117 (Q): HA 4.340 4.340 4.196 0.144 RESID 117 (Q): C 178.200 178.200 178.375 -0.175 RESID 117 (Q): CA 58.800 58.800 58.791 0.009 RESID 117 (Q): CB 28.800 28.800 28.674 0.126 RESID 117 (Q): H 8.030 8.030 8.335 -0.305 RESID 118 (V): N 117.600 117.600 119.329 -1.729 RESID 118 (V): HA 3.840 3.840 3.829 0.011 RESID 118 (V): C 177.900 177.900 177.885 0.015 RESID 118 (V): CA 65.400 65.400 65.455 -0.055 RESID 118 (V): CB 32.900 32.900 31.582 1.318 RESID 118 (V): H 8.110 8.110 7.523 0.587 RESID 119 (E): N 116.900 116.900 118.346 -1.446 RESID 119 (E): HA 4.310 4.310 4.099 0.211 RESID 119 (E): C 177.700 177.700 179.249 -1.549 RESID 119 (E): CA 58.400 58.400 58.719 -0.319 RESID 119 (E): CB 30.700 30.700 29.524 1.176 RESID 119 (E): H 8.620 8.620 8.448 0.172 RESID 120 (Q): N 113.300 113.300 116.754 -3.454 RESID 120 (Q): HA 4.450 4.450 4.329 0.121 RESID 120 (Q): C 174.700 174.700 176.339 -1.639 RESID 120 (Q): CA 54.500 54.500 56.310 -1.810 RESID 120 (Q): CB 28.600 28.600 29.576 -0.976 RESID 120 (Q): H 7.350 7.350 8.080 -0.730 RESID 121 (R): N 114.800 114.800 114.418 0.382 RESID 121 (R): HA 4.120 4.120 4.161 -0.041 RESID 121 (R): C 175.600 175.600 175.801 -0.201 RESID 121 (R): CA 56.600 56.600 57.071 -0.471 RESID 121 (R): CB 27.700 27.700 27.361 0.339 RESID 121 (R): H 7.410 7.410 7.808 -0.398 RESID 122 (M): N 120.300 120.300 117.925 2.375 RESID 122 (M): HA 4.600 4.600 4.832 -0.232 RESID 122 (M): CA 53.700 53.700 53.611 0.089 RESID 122 (M): CB 34.700 34.700 32.652 2.048 RESID 122 (M): H 7.760 7.760 7.510 0.250 RESID 123 (P): HA 4.480 4.480 4.532 -0.052 RESID 123 (P): C 176.300 176.300 175.491 0.809 RESID 123 (P): CA 62.800 62.800 63.382 -0.582 RESID 123 (P): CB 31.300 31.300 31.777 -0.477 RESID 124 (V): N 120.000 120.000 123.367 -3.367 RESID 124 (V): HA 4.080 4.080 4.441 -0.361 RESID 124 (V): C 175.800 175.800 175.206 0.594 RESID 124 (V): CA 61.700 61.700 60.396 1.304 RESID 124 (V): CB 33.100 33.100 34.480 -1.380 RESID 124 (V): H 8.080 8.080 8.273 -0.193 RESID 125 (S): N 121.200 121.200 119.211 1.989 RESID 125 (S): HA 4.800 4.800 4.941 -0.141 RESID 125 (S): CA 56.200 56.200 56.101 0.099 RESID 125 (S): CB 63.700 63.700 64.200 -0.500 RESID 125 (S): H 8.380 8.380 8.330 0.050 RESID 126 (P): HA 4.480 4.480 4.355 0.125 RESID 126 (P): C 177.100 177.100 177.207 -0.107 RESID 126 (P): CA 63.400 63.400 63.827 -0.427 RESID 126 (P): CB 31.900 31.900 30.346 1.554 RESID 127 (I): N 119.900 119.900 119.110 0.790 RESID 127 (I): HA 4.140 4.140 3.986 0.154 RESID 127 (I): C 176.300 176.300 176.749 -0.449 RESID 127 (I): CA 61.300 61.300 64.235 -2.935 RESID 127 (I): CB 38.800 38.800 36.748 2.052 RESID 127 (I): H 8.050 8.050 9.096 -1.046 RESID 128 (S): N 119.000 119.000 113.886 5.114 RESID 128 (S): HA 4.400 4.400 4.192 0.208 RESID 128 (S): C 174.600 174.600 174.106 0.494 RESID 128 (S): CA 58.300 58.300 60.080 -1.780 RESID 128 (S): CB 63.600 63.600 62.589 1.011 RESID 128 (S): H 8.230 8.230 8.590 -0.360 RESID 129 (Q): N 122.600 122.600 119.160 3.440 RESID 129 (Q): HA 4.230 4.230 4.565 -0.335 RESID 129 (Q): C 176.200 176.200 175.302 0.898 RESID 129 (Q): CA 56.300 56.300 54.480 1.820 RESID 129 (Q): CB 29.100 29.100 29.943 -0.843 RESID 129 (Q): H 8.340 8.340 8.069 0.271 RESID 130 (G): N 109.200 109.200 106.979 2.221 RESID 130 (G): C 175.100 175.100 174.711 0.389 RESID 130 (G): CA 45.200 45.200 45.411 -0.211 RESID 130 (G): H 8.150 8.150 8.330 -0.180 RESID 131 (A): N 124.700 124.700 123.353 1.347 RESID 131 (A): HA 4.230 4.230 3.086 1.144 RESID 131 (A): C 178.700 178.700 177.172 1.528 RESID 131 (A): CA 53.800 53.800 51.622 2.178 RESID 131 (A): CB 18.900 18.900 18.272 0.628 RESID 131 (A): H 8.070 8.070 8.381 -0.311 RESID 132 (S): N 113.200 113.200 115.144 -1.944 RESID 132 (S): HA 4.580 4.580 4.518 0.062 RESID 132 (S): C 175.700 175.700 175.084 0.616 RESID 132 (S): CA 58.500 58.500 58.463 0.037 RESID 132 (S): CB 63.800 63.800 62.212 1.588 RESID 132 (S): H 8.340 8.340 8.194 0.146 RESID 133 (W): N 122.800 122.800 122.823 -0.023 RESID 133 (W): HA 4.530 4.530 4.388 0.142 RESID 133 (W): C 178.200 178.200 178.115 0.085 RESID 133 (W): CA 58.900 58.900 59.524 -0.624 RESID 133 (W): CB 29.200 29.200 26.947 2.253 RESID 133 (W): H 8.380 8.380 7.300 1.080 RESID 134 (A): N 120.600 120.600 120.799 -0.199 RESID 134 (A): HA 4.250 4.250 3.955 0.295 RESID 134 (A): C 180.700 180.700 180.181 0.519 RESID 134 (A): CA 55.700 55.700 54.964 0.736 RESID 134 (A): CB 18.000 18.000 17.803 0.197 RESID 134 (A): H 8.420 8.420 8.384 0.036 RESID 135 (Q): N 118.900 118.900 117.748 1.152 RESID 135 (Q): HA 4.100 4.100 4.045 0.055 RESID 135 (Q): C 179.200 179.200 178.766 0.434 RESID 135 (Q): CA 59.000 59.000 59.043 -0.043 RESID 135 (Q): CB 28.500 28.500 28.706 -0.206 RESID 135 (Q): H 7.860 7.860 7.882 -0.022 RESID 136 (E): N 120.900 120.900 119.069 1.831 RESID 136 (E): HA 3.820 3.820 4.197 -0.377 RESID 136 (E): C 177.800 177.800 179.120 -1.320 RESID 136 (E): CA 59.000 59.000 58.705 0.295 RESID 136 (E): CB 30.000 30.000 29.319 0.681 RESID 136 (E): H 7.720 7.720 8.085 -0.365 RESID 137 (D): N 118.200 118.200 120.608 -2.408 RESID 137 (D): HA 4.460 4.460 4.375 0.085 RESID 137 (D): C 178.100 178.100 178.628 -0.528 RESID 137 (D): CA 57.200 57.200 57.634 -0.434 RESID 137 (D): CB 40.100 40.100 40.314 -0.214 RESID 137 (D): H 8.800 8.800 8.819 -0.019 RESID 138 (Q): N 116.900 116.900 118.366 -1.466 RESID 138 (Q): HA 3.880 3.880 4.145 -0.265 RESID 138 (Q): C 178.400 178.400 178.164 0.236 RESID 138 (Q): CA 58.900 58.900 58.454 0.446 RESID 138 (Q): CB 28.700 28.700 28.276 0.424 RESID 138 (Q): H 7.510 7.510 7.609 -0.099 RESID 139 (Q): N 119.500 119.500 119.781 -0.281 RESID 139 (Q): HA 4.110 4.110 4.033 0.077 RESID 139 (Q): C 178.900 178.900 178.833 0.067 RESID 139 (Q): CA 58.900 58.900 59.231 -0.331 RESID 139 (Q): CB 28.600 28.600 28.634 -0.034 RESID 139 (Q): H 7.520 7.520 7.674 -0.154 RESID 140 (D): N 121.700 121.700 119.098 2.602 RESID 140 (D): HA 4.020 4.020 4.562 -0.542 RESID 140 (D): C 177.700 177.700 177.725 -0.025 RESID 140 (D): CA 57.300 57.300 57.086 0.214 RESID 140 (D): CB 40.700 40.700 40.888 -0.188 RESID 140 (D): H 9.130 9.130 8.624 0.506 RESID 141 (A): N 121.000 121.000 123.809 -2.809 RESID 141 (A): HA 4.250 4.250 4.131 0.119 RESID 141 (A): C 180.800 180.800 178.734 2.066 RESID 141 (A): CA 55.400 55.400 54.996 0.404 RESID 141 (A): CB 19.500 19.500 18.508 0.993 RESID 141 (A): H 8.720 8.720 7.660 1.060 RESID 142 (D): N 119.100 119.100 118.016 1.084 RESID 142 (D): HA 4.430 4.430 4.326 0.104 RESID 142 (D): C 178.600 178.600 178.757 -0.157 RESID 142 (D): CA 57.600 57.600 58.264 -0.665 RESID 142 (D): CB 41.300 41.300 40.812 0.488 RESID 142 (D): H 7.850 7.850 8.650 -0.800 RESID 143 (E): N 119.500 119.500 118.140 1.360 RESID 143 (E): HA 4.030 4.030 4.194 -0.164 RESID 143 (E): C 180.100 180.100 178.747 1.353 RESID 143 (E): CA 59.700 59.700 58.910 0.790 RESID 143 (E): CB 29.600 29.600 29.738 -0.139 RESID 143 (E): H 7.860 7.860 7.661 0.199 RESID 144 (D): N 121.000 121.000 121.157 -0.157 RESID 144 (D): HA 4.650 4.650 4.359 0.291 RESID 144 (D): C 179.500 179.500 178.368 1.132 RESID 144 (D): CA 57.500 57.500 57.682 -0.182 RESID 144 (D): CB 41.100 41.100 40.531 0.569 RESID 144 (D): H 8.840 8.840 8.234 0.606 RESID 145 (R): N 121.400 121.400 118.531 2.869 RESID 145 (R): HA 4.130 4.130 4.359 -0.229 RESID 145 (R): C 178.700 178.700 178.965 -0.265 RESID 145 (R): CA 59.500 59.500 59.360 0.140 RESID 145 (R): CB 29.600 29.600 29.907 -0.307 RESID 145 (R): H 8.510 8.510 8.119 0.391 RESID 146 (R): N 119.400 119.400 119.514 -0.114 RESID 146 (R): HA 4.110 4.110 4.089 0.021 RESID 146 (R): C 178.400 178.400 178.544 -0.144 RESID 146 (R): CA 59.400 59.400 58.838 0.562 RESID 146 (R): CB 30.200 30.200 29.652 0.548 RESID 146 (R): H 7.680 7.680 7.840 -0.160 RESID 147 (A): N 120.300 120.300 123.107 -2.807 RESID 147 (A): HA 4.310 4.310 4.286 0.024 RESID 147 (A): C 179.500 179.500 179.340 0.160 RESID 147 (A): CA 54.100 54.100 54.925 -0.826 RESID 147 (A): CB 19.100 19.100 18.569 0.531 RESID 147 (A): H 7.840 7.840 8.042 -0.202 RESID 148 (F): N 119.900 119.900 118.518 1.382 RESID 148 (F): HA 4.390 4.390 4.330 0.060 RESID 148 (F): C 176.900 176.900 177.172 -0.272 RESID 148 (F): CA 60.500 60.500 59.112 1.388 RESID 148 (F): CB 39.700 39.700 38.540 1.160 RESID 148 (F): H 8.210 8.210 8.250 -0.040 RESID 149 (Q): N 118.500 118.500 119.545 -1.045 RESID 149 (Q): HA 4.130 4.130 3.429 0.701 RESID 149 (Q): C 176.400 176.400 177.000 -0.600 RESID 149 (Q): CA 56.900 56.900 57.756 -0.856 RESID 149 (Q): CB 28.900 28.900 28.345 0.555 RESID 149 (Q): H 7.960 7.960 7.928 0.032 RESID 150 (M): N 118.000 118.000 114.471 3.529 RESID 150 (M): HA 4.360 4.360 4.521 -0.161 RESID 150 (M): C 176.300 176.300 175.327 0.973 RESID 150 (M): CA 56.000 56.000 55.494 0.506 RESID 150 (M): CB 32.800 32.800 35.667 -2.867 RESID 150 (M): H 7.760 7.760 7.435 0.325 RESID 151 (L): N 121.200 121.200 120.575 0.625 RESID 151 (L): HA 4.270 4.270 4.127 0.143 RESID 151 (L): C 177.100 177.100 176.589 0.511 RESID 151 (L): CA 55.400 55.400 55.878 -0.478 RESID 151 (L): CB 42.300 42.300 40.884 1.416 RESID 151 (L): H 7.690 7.690 8.044 -0.354 RESID 152 (R): N 121.800 121.800 122.706 -0.906 RESID 152 (R): HA 4.240 4.240 4.348 -0.108 RESID 152 (R): C 176.000 176.000 176.594 -0.594 RESID 152 (R): CA 56.200 56.200 56.562 -0.362 RESID 152 (R): CB 30.900 30.900 31.000 -0.101 RESID 152 (R): H 8.120 8.120 8.576 -0.456 RESID 153 (R): N 123.100 123.100 119.657 3.443 RESID 153 (R): HA 4.360 4.360 4.401 -0.041 RESID 153 (R): C 174.900 174.900 174.638 0.262 RESID 153 (R): CA 56.000 56.000 56.350 -0.350 RESID 153 (R): CB 31.000 31.000 29.798 1.202 RESID 153 (R): H 8.380 8.380 8.048 0.332 N HA C CA CB H RESID 3 (N): 0.995 -0.074 1.154 1.136 0.726 -0.749 RESID 4 (L): -1.788 0.011 -0.258 -0.225 0.255 0.098 RESID 5 (K): 1.189 -0.061 -0.368 1.233 0.398 -0.383 RESID 6 (H): -1.208 -0.089 0.515 0.508 0.708 -0.091 RESID 7 (I): -1.287 0.009 -1.114 0.156 0.763 -0.308 RESID 8 (I): 0.748 0.127 0.134 -0.145 1.020 -0.431 RESID 9 (T): 0.633 -0.058 -0.367 0.493 -0.122 0.636 RESID 10 (L): 0.519 -0.038 0.533 1.045 1.067 0.304 RESID 11 (G): 0.676 ----- -1.497 0.380 ----- 0.167 RESID 12 (Q): -0.331 -0.360 0.948 1.751 -0.637 0.543 RESID 13 (V): 0.552 0.084 0.838 -0.204 0.213 0.460 RESID 14 (I): 1.817 -0.280 -0.438 0.638 0.554 -0.062 RESID 15 (H): 0.403 -0.603 -0.914 2.212 -0.288 0.657 RESID 16 (K): -1.472 -0.013 0.331 0.393 0.284 -0.340 RESID 17 (R): -2.159 -0.007 2.102 -0.393 0.378 -0.450 RESID 18 (C): 2.870 -0.225 0.808 4.351 0.041 1.002 RESID 19 (E): -1.666 -0.199 -0.789 -0.759 0.271 -0.082 RESID 20 (E): 0.417 -0.126 -0.192 0.111 0.606 -0.342 RESID 21 (M): 0.313 0.058 1.853 0.881 0.597 -0.508 RESID 22 (K): -2.046 -0.373 -0.404 0.651 0.845 -0.002 RESID 23 (Y): -2.858 0.294 -0.847 -2.553 0.273 -0.203 RESID 24 (C): -0.869 -0.267 -0.381 0.449 -0.754 -0.116 RESID 25 (K): -5.943 -0.310 1.797 0.944 1.068 -0.551 RESID 26 (K): 2.956 0.112 2.217 -0.862 -1.592 2.311 RESID 27 (Q): 2.134 -0.327 1.673 -0.158 3.340 1.687 RESID 28 (C): 0.236 0.481 -0.132 0.182 -0.492 -0.309 RESID 29 (R): -0.282 0.097 0.505 0.399 0.262 0.210 RESID 30 (R): 0.229 -0.066 -0.423 -0.993 -0.896 0.439 RESID 31 (L): -0.207 0.562 0.409 0.479 -0.057 -0.333 RESID 32 (G): 0.014 ----- -0.420 1.134 ----- 0.126 RESID 33 (H): -1.594 0.089 1.197 0.631 0.570 0.011 RESID 34 (R): 2.889 -0.228 1.059 0.377 0.168 0.118 RESID 35 (V): -2.373 -0.020 -0.807 1.418 -0.202 0.386 RESID 36 (L): -1.902 0.057 0.658 0.093 0.538 -0.938 RESID 37 (G): 0.032 ----- 0.211 0.083 ----- 0.204 RESID 38 (L): 0.990 -0.237 -1.107 0.622 -0.791 0.143 RESID 39 (I): -7.833 0.206 0.964 -0.883 0.529 0.087 RESID 40 (K): 0.279 0.213 ----- 0.931 0.072 -0.796 RESID 41 (P): ----- 0.123 -0.178 -0.300 0.150 ----- RESID 42 (L): -3.074 0.079 -0.264 -0.609 -0.779 -0.542 RESID 43 (E): 1.372 -0.043 0.443 0.021 0.710 0.046 RESID 44 (M): 1.150 0.025 0.577 0.089 -0.480 0.029 RESID 45 (L): 2.198 -0.130 -0.721 -1.010 -0.959 -0.226 RESID 46 (Q): 0.163 -0.103 -1.675 -0.467 1.627 -0.641 RESID 47 (D): -1.145 0.217 -1.275 -1.466 0.341 -0.120 RESID 48 (Q): 2.828 0.120 -0.099 -0.142 0.614 0.228 RESID 49 (G): -1.000 ----- -0.183 0.049 ----- 0.518 RESID 50 (K): 1.304 0.090 -0.454 -0.477 -0.816 -0.181 RESID 51 (R): 2.644 0.013 2.301 -0.678 -1.023 0.207 RESID 52 (S): -1.820 -0.289 0.752 0.134 0.107 -0.362 RESID 53 (V): -1.199 0.193 ----- -0.331 -0.372 0.040 RESID 54 (P): ----- -0.056 0.445 0.430 2.426 ----- RESID 55 (S): 2.123 0.068 -0.511 0.746 -0.822 0.778 RESID 56 (E): -4.896 0.110 1.172 -0.159 -0.522 0.047 RESID 57 (K): 0.306 -0.127 0.908 0.674 0.808 0.640 RESID 58 (L): 1.414 -0.021 -0.416 0.151 -0.798 0.553 RESID 59 (T): 4.712 -0.327 0.065 0.630 0.197 0.159 RESID 60 (T): 0.556 -0.073 0.678 0.046 -0.195 0.873 RESID 61 (A): 0.565 -0.091 0.275 0.459 0.528 0.391 RESID 62 (M): 1.185 -0.182 -0.486 -0.026 0.280 0.189 RESID 63 (N): 0.349 0.027 1.439 -0.266 -0.799 -0.258 RESID 64 (R): 3.626 0.107 0.628 0.428 1.048 0.104 RESID 65 (F): -0.326 0.070 -0.502 1.528 0.211 -0.282 RESID 66 (K): -0.131 -0.096 -1.190 1.126 0.247 -0.041 RESID 67 (A): -2.432 0.208 1.424 0.220 -0.557 -0.499 RESID 68 (A): 0.234 0.104 -0.007 0.362 -0.478 -0.211 RESID 69 (L): -0.245 0.023 0.194 -0.686 -0.139 -0.277 RESID 70 (E): 2.715 0.105 1.460 0.072 0.302 0.838 RESID 71 (E): 3.226 -0.016 0.874 0.281 0.981 0.728 RESID 72 (A): -0.194 -0.151 -1.541 0.539 -0.849 0.625 RESID 73 (N): -1.686 0.105 -0.395 0.211 0.752 -0.156 RESID 74 (G): -2.670 ----- 0.792 0.060 ----- -0.520 RESID 75 (E): 1.373 0.230 -0.778 -0.271 0.349 -0.360 RESID 76 (I): 1.306 -0.169 1.347 0.831 -0.370 0.139 RESID 77 (E): 0.696 -0.046 1.115 0.770 -0.634 0.017 RESID 78 (K): 1.830 -0.145 0.886 1.553 0.054 -0.581 RESID 79 (F): -0.171 0.046 -2.034 1.217 -1.866 0.776 RESID 80 (S): -1.265 0.246 -0.844 -0.555 -0.349 0.219 RESID 81 (N): 0.686 0.229 ----- -0.676 1.354 -0.654 RESID 82 (R): 1.546 0.635 0.807 0.181 1.013 0.388 RESID 83 (S): 0.232 -0.242 0.585 0.836 -0.203 -0.088 RESID 84 (N): -0.109 -0.094 1.946 -0.131 -0.920 -0.011 RESID 85 (I): -0.052 -0.293 -0.547 0.411 0.234 0.682 RESID 86 (C): 1.862 0.498 0.009 0.862 0.769 0.174 RESID 87 (R): 0.201 -0.193 -0.060 0.144 0.004 0.471 RESID 88 (F): -1.300 -0.118 0.034 0.980 1.114 -0.062 RESID 89 (L): -1.331 0.668 0.157 -0.060 1.020 0.481 RESID 90 (T): -0.120 -0.087 -1.769 0.178 -0.089 0.210 RESID 91 (A): 0.365 0.034 0.096 -0.200 0.990 -0.779 RESID 92 (S): 0.100 -0.107 ----- -1.514 2.301 -0.507 RESID 93 (Q): 3.586 -0.104 0.324 -0.679 -0.378 0.144 RESID 94 (D): -0.631 -0.350 ----- 0.012 -0.505 -0.886 RESID 95 (K): -0.777 ----- ----- ----- ----- -0.379 RESID 96 (I): ----- -0.127 0.087 0.912 -1.708 ----- RESID 97 (L): 3.493 -0.509 -0.141 -0.556 1.224 -0.387 RESID 98 (F): 2.296 0.083 -0.134 1.777 0.392 0.417 RESID 99 (K): -4.552 0.090 0.970 1.067 1.108 -0.537 RESID 100 (D): -0.853 0.217 0.792 0.589 0.005 -0.061 RESID 101 (V): 3.785 0.094 -1.021 -1.169 0.449 0.253 RESID 102 (N): 3.305 -0.236 0.599 -0.281 -0.362 0.426 RESID 103 (R): 1.271 -0.098 -0.307 -0.178 -0.957 -0.528 RESID 104 (K): -1.127 -0.093 0.521 0.790 -0.342 -0.298 RESID 105 (L): -2.989 -0.179 0.000 0.158 0.442 -0.053 RESID 106 (S): -3.466 -0.582 1.008 -0.146 -0.184 0.072 RESID 107 (D): -0.985 0.059 1.216 0.674 0.352 0.807 RESID 108 (V): -0.407 0.200 0.803 -0.479 0.416 1.029 RESID 109 (W): 0.644 0.413 0.224 0.310 0.333 0.932 RESID 110 (K): 0.958 -0.024 -0.928 0.223 0.163 0.364 RESID 111 (E): -2.330 -0.088 -0.711 0.128 0.568 -0.916 RESID 112 (L): -2.238 -0.485 -0.163 0.630 0.157 0.235 RESID 113 (S): -1.904 -0.321 0.178 0.294 -0.139 0.537 RESID 114 (L): 0.591 0.081 1.027 0.043 0.500 -0.395 RESID 115 (L): -0.614 0.185 0.378 0.213 1.531 0.068 RESID 116 (L): -1.168 -0.040 -0.174 -0.411 -0.259 0.208 RESID 117 (Q): 2.399 0.144 -0.175 0.009 0.126 -0.305 RESID 118 (V): -1.729 0.011 0.015 -0.055 1.318 0.587 RESID 119 (E): -1.446 0.211 -1.549 -0.319 1.176 0.172 RESID 120 (Q): -3.454 0.121 -1.639 -1.810 -0.976 -0.730 RESID 121 (R): 0.382 -0.041 -0.201 -0.471 0.339 -0.398 RESID 122 (M): 2.375 -0.232 ----- 0.089 2.048 0.250 RESID 123 (P): ----- -0.052 0.809 -0.582 -0.477 ----- RESID 124 (V): -3.367 -0.361 0.594 1.304 -1.380 -0.193 RESID 125 (S): 1.989 -0.141 ----- 0.099 -0.500 0.050 RESID 126 (P): ----- 0.125 -0.107 -0.427 1.554 ----- RESID 127 (I): 0.790 0.154 -0.449 -2.935 2.052 -1.046 RESID 128 (S): 5.114 0.208 0.494 -1.780 1.011 -0.360 RESID 129 (Q): 3.440 -0.335 0.898 1.820 -0.843 0.271 RESID 130 (G): 2.221 ----- 0.389 -0.211 ----- -0.180 RESID 131 (A): 1.347 1.144 1.528 2.178 0.628 -0.311 RESID 132 (S): -1.944 0.062 0.616 0.037 1.588 0.146 RESID 133 (W): -0.023 0.142 0.085 -0.624 2.253 1.080 RESID 134 (A): -0.199 0.295 0.519 0.736 0.197 0.036 RESID 135 (Q): 1.152 0.055 0.434 -0.043 -0.206 -0.022 RESID 136 (E): 1.831 -0.377 -1.320 0.295 0.681 -0.365 RESID 137 (D): -2.408 0.085 -0.528 -0.434 -0.214 -0.019 RESID 138 (Q): -1.466 -0.265 0.236 0.446 0.424 -0.099 RESID 139 (Q): -0.281 0.077 0.067 -0.331 -0.034 -0.154 RESID 140 (D): 2.602 -0.542 -0.025 0.214 -0.188 0.506 RESID 141 (A): -2.809 0.119 2.066 0.404 0.993 1.060 RESID 142 (D): 1.084 0.104 -0.157 -0.665 0.488 -0.800 RESID 143 (E): 1.360 -0.164 1.353 0.790 -0.139 0.199 RESID 144 (D): -0.157 0.291 1.132 -0.182 0.569 0.606 RESID 145 (R): 2.869 -0.229 -0.265 0.140 -0.307 0.391 RESID 146 (R): -0.114 0.021 -0.144 0.562 0.548 -0.160 RESID 147 (A): -2.807 0.024 0.160 -0.826 0.531 -0.202 RESID 148 (F): 1.382 0.060 -0.272 1.388 1.160 -0.040 RESID 149 (Q): -1.045 0.701 -0.600 -0.856 0.555 0.032 RESID 150 (M): 3.529 -0.161 0.973 0.506 -2.867 0.325 RESID 151 (L): 0.625 0.143 0.511 -0.478 1.416 -0.354 RESID 152 (R): -0.906 -0.108 -0.594 -0.362 -0.101 -0.456 RESID 153 (R): 3.443 -0.041 0.262 -0.350 1.202 0.332 DATA CS_STAT_INFO N RMS: 2.068 ppm Count: 147 Average Difference: -0.092 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 157 Average Difference: 0.003 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 144 Average Difference: -0.177 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 151 Average Difference: -0.164 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 145 Average Difference: -0.226 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 147 Average Difference: -0.041 +/- 0.511 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 121.081 -1.081 RESID 2 (E): HA 3.980 3.980 4.261 -0.281 RESID 2 (E): C 178.400 178.400 177.451 0.949 RESID 2 (E): CA 59.400 59.400 58.513 0.887 RESID 2 (E): CB 29.200 29.200 30.148 -0.948 RESID 2 (E): H 8.140 8.140 8.723 -0.583 RESID 3 (N): N 117.300 117.300 116.170 1.130 RESID 3 (N): HA 4.640 4.640 4.729 -0.089 RESID 3 (N): C 177.900 177.900 176.686 1.214 RESID 3 (N): CA 55.800 55.800 54.516 1.284 RESID 3 (N): CB 39.000 39.000 38.323 0.677 RESID 3 (N): H 7.960 7.960 8.705 -0.745 RESID 4 (L): N 119.700 119.700 121.442 -1.742 RESID 4 (L): HA 4.030 4.030 4.028 0.002 RESID 4 (L): C 177.900 177.900 178.093 -0.193 RESID 4 (L): CA 58.400 58.400 58.705 -0.305 RESID 4 (L): CB 42.000 42.000 41.803 0.197 RESID 4 (L): H 8.450 8.450 8.366 0.084 RESID 5 (K): N 118.200 118.200 115.607 2.593 RESID 5 (K): HA 3.940 3.940 4.060 -0.120 RESID 5 (K): C 179.200 179.200 179.033 0.167 RESID 5 (K): CA 60.000 60.000 58.566 1.434 RESID 5 (K): CB 31.900 31.900 31.515 0.385 RESID 5 (K): H 7.940 7.940 8.551 -0.611 RESID 6 (H): N 118.400 118.400 119.557 -1.157 RESID 6 (H): HA 4.420 4.420 4.519 -0.099 RESID 6 (H): C 178.200 178.200 177.645 0.555 RESID 6 (H): CA 59.100 59.100 58.536 0.564 RESID 6 (H): CB 30.900 30.900 30.230 0.670 RESID 6 (H): H 7.710 7.710 7.812 -0.102 RESID 7 (I): N 120.300 120.300 121.415 -1.115 RESID 7 (I): HA 3.440 3.440 3.473 -0.033 RESID 7 (I): C 176.500 176.500 177.496 -0.996 RESID 7 (I): CA 66.000 66.000 65.585 0.415 RESID 7 (I): CB 38.700 38.700 37.945 0.755 RESID 7 (I): H 7.950 7.950 8.283 -0.333 RESID 8 (I): N 120.200 120.200 119.704 0.496 RESID 8 (I): HA 3.580 3.580 3.440 0.140 RESID 8 (I): C 178.000 178.000 177.824 0.176 RESID 8 (I): CA 65.800 65.800 66.007 -0.207 RESID 8 (I): CB 38.600 38.600 37.584 1.016 RESID 8 (I): H 8.450 8.450 8.892 -0.442 RESID 9 (T): N 115.400 115.400 114.655 0.745 RESID 9 (T): HA 3.880 3.880 3.942 -0.062 RESID 9 (T): C 176.300 176.300 176.625 -0.325 RESID 9 (T): CA 66.900 66.900 66.356 0.544 RESID 9 (T): CB 68.800 68.800 68.897 -0.097 RESID 9 (T): H 8.120 8.120 7.460 0.660 RESID 10 (L): N 122.100 122.100 121.683 0.417 RESID 10 (L): HA 4.050 4.050 4.094 -0.044 RESID 10 (L): C 178.800 178.800 178.270 0.530 RESID 10 (L): CA 57.900 57.900 56.786 1.114 RESID 10 (L): CB 42.300 42.300 41.207 1.093 RESID 10 (L): H 7.950 7.950 7.501 0.449 RESID 11 (G): N 105.800 105.800 105.375 0.425 RESID 11 (G): C 174.700 174.700 176.077 -1.377 RESID 11 (G): CA 47.500 47.500 47.149 0.351 RESID 11 (G): H 8.660 8.660 8.518 0.142 RESID 12 (Q): N 119.600 119.600 119.624 -0.024 RESID 12 (Q): HA 3.990 3.990 4.388 -0.398 RESID 12 (Q): C 179.600 179.600 178.665 0.935 RESID 12 (Q): CA 59.300 59.300 57.461 1.839 RESID 12 (Q): CB 27.900 27.900 28.477 -0.577 RESID 12 (Q): H 8.050 8.050 7.401 0.649 RESID 13 (V): N 122.600 122.600 122.402 0.198 RESID 13 (V): HA 3.670 3.670 3.607 0.063 RESID 13 (V): C 178.500 178.500 177.886 0.614 RESID 13 (V): CA 66.700 66.700 66.820 -0.120 RESID 13 (V): CB 31.900 31.900 31.468 0.432 RESID 13 (V): H 8.300 8.300 7.960 0.340 RESID 14 (I): N 121.000 121.000 119.488 1.512 RESID 14 (I): HA 3.470 3.470 3.780 -0.310 RESID 14 (I): C 177.700 177.700 178.143 -0.443 RESID 14 (I): CA 65.800 65.800 65.174 0.626 RESID 14 (I): CB 38.400 38.400 37.817 0.583 RESID 14 (I): H 8.480 8.480 8.525 -0.045 RESID 15 (H): N 118.900 118.900 118.296 0.604 RESID 15 (H): HA 3.900 3.900 4.442 -0.542 RESID 15 (H): C 176.200 176.200 177.027 -0.827 RESID 15 (H): CA 61.300 61.300 59.067 2.233 RESID 15 (H): CB 30.000 30.000 30.225 -0.225 RESID 15 (H): H 8.250 8.250 7.581 0.669 RESID 16 (K): N 118.500 118.500 119.979 -1.479 RESID 16 (K): HA 3.670 3.670 3.702 -0.032 RESID 16 (K): C 179.200 179.200 178.760 0.440 RESID 16 (K): CA 59.500 59.500 59.091 0.409 RESID 16 (K): CB 32.500 32.500 32.197 0.303 RESID 16 (K): H 7.820 7.820 8.129 -0.309 RESID 17 (R): N 117.600 117.600 120.093 -2.493 RESID 17 (R): HA 3.960 3.960 4.018 -0.058 RESID 17 (R): C 180.600 180.600 178.447 2.153 RESID 17 (R): CA 59.200 59.200 59.797 -0.597 RESID 17 (R): CB 30.500 30.500 30.316 0.184 RESID 17 (R): H 8.330 8.330 8.828 -0.498 RESID 18 (C): N 118.100 118.100 115.018 3.082 RESID 18 (C): HA 3.890 3.890 4.186 -0.296 RESID 18 (C): C 177.300 177.300 176.289 1.011 RESID 18 (C): CA 65.900 65.900 60.977 4.923 RESID 18 (C): CB 27.600 27.600 27.523 0.077 RESID 18 (C): H 8.550 8.550 7.590 0.960 RESID 19 (E): N 117.900 117.900 119.108 -1.208 RESID 19 (E): HA 3.810 3.810 4.036 -0.226 RESID 19 (E): C 177.100 177.100 177.747 -0.647 RESID 19 (E): CA 58.300 58.300 58.596 -0.296 RESID 19 (E): CB 30.000 30.000 29.426 0.574 RESID 19 (E): H 7.540 7.540 7.429 0.111 RESID 20 (E): N 115.400 115.400 116.089 -0.689 RESID 20 (E): HA 4.220 4.220 4.258 -0.038 RESID 20 (E): C 177.100 177.100 177.660 -0.560 RESID 20 (E): CA 55.900 55.900 56.703 -0.803 RESID 20 (E): CB 30.600 30.600 30.325 0.275 RESID 20 (E): H 7.190 7.190 7.574 -0.384 RESID 21 (M): N 120.500 120.500 119.129 1.371 RESID 21 (M): HA 4.260 4.260 4.203 0.057 RESID 21 (M): C 177.800 177.800 176.790 1.010 RESID 21 (M): CA 56.400 56.400 56.258 0.142 RESID 21 (M): CB 33.300 33.300 32.496 0.804 RESID 21 (M): H 6.940 6.940 7.878 -0.938 RESID 22 (K): N 120.500 120.500 123.077 -2.577 RESID 22 (K): HA 3.950 3.950 4.317 -0.367 RESID 22 (K): C 175.400 175.400 175.629 -0.229 RESID 22 (K): CA 57.000 57.000 56.439 0.561 RESID 22 (K): CB 33.600 33.600 33.279 0.321 RESID 22 (K): H 8.760 8.760 8.789 -0.029 RESID 23 (Y): N 115.500 115.500 118.256 -2.756 RESID 23 (Y): HA 4.910 4.910 4.589 0.321 RESID 23 (Y): C 173.700 173.700 175.029 -1.329 RESID 23 (Y): CA 55.000 55.000 57.574 -2.574 RESID 23 (Y): CB 41.900 41.900 40.981 0.919 RESID 23 (Y): H 7.260 7.260 7.606 -0.346 RESID 24 (C): N 113.600 113.600 119.539 -5.939 RESID 24 (C): HA 3.700 3.700 4.220 -0.520 RESID 24 (C): C 174.700 174.700 175.864 -1.164 RESID 24 (C): CA 60.400 60.400 58.850 1.550 RESID 24 (C): CB 26.100 26.100 25.532 0.568 RESID 24 (C): H 8.720 8.720 9.189 -0.469 RESID 25 (K): N 115.800 115.800 119.699 -3.899 RESID 25 (K): HA 3.580 3.580 3.908 -0.328 RESID 25 (K): C 179.800 179.800 178.514 1.286 RESID 25 (K): CA 60.700 60.700 59.465 1.235 RESID 25 (K): CB 33.300 33.300 32.474 0.827 RESID 25 (K): H 8.050 8.050 8.524 -0.474 RESID 26 (K): N 121.000 121.000 118.710 2.290 RESID 26 (K): HA 3.990 3.990 3.874 0.116 RESID 26 (K): C 181.300 181.300 179.053 2.247 RESID 26 (K): CA 59.000 59.000 59.159 -0.159 RESID 26 (K): CB 30.400 30.400 31.150 -0.750 RESID 26 (K): H 10.600 10.600 8.459 2.141 RESID 27 (Q): N 120.500 120.500 119.438 1.062 RESID 27 (Q): HA 3.970 3.970 4.354 -0.384 RESID 27 (Q): C 180.200 180.200 178.367 1.833 RESID 27 (Q): CA 59.300 59.300 59.353 -0.053 RESID 27 (Q): CB 32.100 32.100 29.147 2.953 RESID 27 (Q): H 9.890 9.890 8.078 1.812 RESID 28 (C): N 118.800 118.800 118.115 0.685 RESID 28 (C): HA 4.210 4.210 3.558 0.652 RESID 28 (C): C 176.200 176.200 176.539 -0.339 RESID 28 (C): CA 64.300 64.300 61.675 2.625 RESID 28 (C): CB 26.800 26.800 28.294 -1.494 RESID 28 (C): H 8.550 8.550 8.157 0.393 RESID 29 (R): N 119.300 119.300 121.166 -1.866 RESID 29 (R): HA 3.870 3.870 3.888 -0.018 RESID 29 (R): C 178.900 178.900 178.440 0.460 RESID 29 (R): CA 59.300 59.300 59.012 0.288 RESID 29 (R): CB 29.200 29.200 29.139 0.061 RESID 29 (R): H 8.700 8.700 8.805 -0.105 RESID 30 (R): N 119.700 119.700 119.249 0.451 RESID 30 (R): HA 3.890 3.890 4.094 -0.204 RESID 30 (R): C 178.000 178.000 178.280 -0.280 RESID 30 (R): CA 58.200 58.200 59.047 -0.847 RESID 30 (R): CB 29.100 29.100 30.012 -0.912 RESID 30 (R): H 7.810 7.810 7.425 0.385 RESID 31 (L): N 120.600 120.600 121.195 -0.595 RESID 31 (L): HA 4.040 4.040 3.704 0.336 RESID 31 (L): C 178.400 178.400 178.166 0.234 RESID 31 (L): CA 58.300 58.300 57.791 0.509 RESID 31 (L): CB 40.200 40.200 40.445 -0.245 RESID 31 (L): H 7.310 7.310 7.407 -0.097 RESID 32 (G): N 105.200 105.200 105.095 0.105 RESID 32 (G): C 175.600 175.600 175.755 -0.155 RESID 32 (G): CA 48.400 48.400 47.083 1.317 RESID 32 (G): H 7.960 7.960 7.900 0.060 RESID 33 (H): N 120.500 120.500 122.617 -2.117 RESID 33 (H): HA 4.230 4.230 4.169 0.061 RESID 33 (H): C 179.400 179.400 177.997 1.403 RESID 33 (H): CA 59.600 59.600 59.873 -0.273 RESID 33 (H): CB 30.600 30.600 30.168 0.432 RESID 33 (H): H 8.340 8.340 7.900 0.440 RESID 34 (R): N 121.900 121.900 118.751 3.149 RESID 34 (R): HA 3.870 3.870 3.980 -0.110 RESID 34 (R): C 179.600 179.600 178.563 1.037 RESID 34 (R): CA 59.500 59.500 59.454 0.046 RESID 34 (R): CB 30.100 30.100 29.746 0.354 RESID 34 (R): H 8.680 8.680 8.651 0.029 RESID 35 (V): N 118.500 118.500 120.656 -2.156 RESID 35 (V): HA 3.410 3.410 3.519 -0.109 RESID 35 (V): C 177.600 177.600 177.697 -0.097 RESID 35 (V): CA 67.800 67.800 66.501 1.299 RESID 35 (V): CB 31.300 31.300 31.387 -0.087 RESID 35 (V): H 8.500 8.500 7.669 0.831 RESID 36 (L): N 118.300 118.300 119.419 -1.119 RESID 36 (L): HA 3.900 3.900 3.723 0.177 RESID 36 (L): C 179.600 179.600 179.126 0.474 RESID 36 (L): CA 58.000 58.000 57.905 0.095 RESID 36 (L): CB 41.400 41.400 40.968 0.432 RESID 36 (L): H 7.890 7.890 8.715 -0.825 RESID 37 (G): N 104.900 104.900 105.060 -0.160 RESID 37 (G): C 175.700 175.700 175.260 0.440 RESID 37 (G): CA 46.700 46.700 46.745 -0.045 RESID 37 (G): H 7.760 7.760 7.582 0.178 RESID 38 (L): N 120.500 120.500 119.822 0.678 RESID 38 (L): HA 3.590 3.590 3.770 -0.180 RESID 38 (L): C 176.900 176.900 178.122 -1.222 RESID 38 (L): CA 56.500 56.500 56.263 0.237 RESID 38 (L): CB 41.600 41.600 42.330 -0.730 RESID 38 (L): H 7.720 7.720 7.466 0.254 RESID 39 (I): N 108.700 108.700 116.860 -8.160 RESID 39 (I): HA 4.190 4.190 3.938 0.252 RESID 39 (I): C 178.100 178.100 177.142 0.958 RESID 39 (I): CA 62.700 62.700 63.953 -1.253 RESID 39 (I): CB 38.500 38.500 38.033 0.467 RESID 39 (I): H 7.540 7.540 7.670 -0.130 RESID 40 (K): N 122.800 122.800 121.887 0.913 RESID 40 (K): HA 4.430 4.430 4.114 0.316 RESID 40 (K): CA 60.700 60.700 60.201 0.499 RESID 40 (K): CB 29.400 29.400 29.434 -0.034 RESID 40 (K): H 7.600 7.600 8.461 -0.861 RESID 41 (P): HA 4.430 4.430 4.306 0.124 RESID 41 (P): C 178.700 178.700 179.370 -0.670 RESID 41 (P): CA 65.500 65.500 65.715 -0.215 RESID 41 (P): CB 31.600 31.600 31.433 0.167 RESID 42 (L): N 114.400 114.400 118.459 -4.059 RESID 42 (L): HA 4.060 4.060 3.965 0.095 RESID 42 (L): C 178.800 178.800 178.881 -0.081 RESID 42 (L): CA 57.100 57.100 57.860 -0.760 RESID 42 (L): CB 40.300 40.300 41.018 -0.718 RESID 42 (L): H 7.200 7.200 7.703 -0.503 RESID 43 (E): N 119.200 119.200 118.628 0.572 RESID 43 (E): HA 3.920 3.920 3.960 -0.040 RESID 43 (E): C 179.100 179.100 178.837 0.263 RESID 43 (E): CA 59.500 59.500 59.692 -0.192 RESID 43 (E): CB 30.100 30.100 29.293 0.807 RESID 43 (E): H 8.120 8.120 8.020 0.100 RESID 44 (M): N 116.500 116.500 116.028 0.472 RESID 44 (M): HA 4.310 4.310 4.276 0.034 RESID 44 (M): C 177.900 177.900 177.599 0.301 RESID 44 (M): CA 57.600 57.600 57.909 -0.309 RESID 44 (M): CB 32.500 32.500 32.725 -0.225 RESID 44 (M): H 7.600 7.600 7.704 -0.104 RESID 45 (L): N 119.900 119.900 118.491 1.409 RESID 45 (L): HA 4.150 4.150 4.295 -0.145 RESID 45 (L): C 178.000 178.000 179.477 -1.477 RESID 45 (L): CA 56.600 56.600 58.074 -1.474 RESID 45 (L): CB 42.000 42.000 42.861 -0.861 RESID 45 (L): H 7.620 7.620 7.820 -0.200 RESID 46 (Q): N 118.300 118.300 118.255 0.045 RESID 46 (Q): HA 4.020 4.020 4.165 -0.145 RESID 46 (Q): C 176.500 176.500 177.486 -0.986 RESID 46 (Q): CA 57.700 57.700 58.064 -0.364 RESID 46 (Q): CB 29.500 29.500 28.186 1.314 RESID 46 (Q): H 7.950 7.950 8.628 -0.678 RESID 47 (D): N 119.000 119.000 119.905 -0.905 RESID 47 (D): HA 4.570 4.570 4.516 0.054 RESID 47 (D): C 176.900 176.900 177.537 -0.637 RESID 47 (D): CA 55.300 55.300 56.394 -1.094 RESID 47 (D): CB 41.300 41.300 41.294 0.006 RESID 47 (D): H 7.890 7.890 7.791 0.099 RESID 48 (Q): N 119.500 119.500 116.925 2.575 RESID 48 (Q): HA 4.230 4.230 4.321 -0.091 RESID 48 (Q): C 177.200 177.200 177.291 -0.091 RESID 48 (Q): CA 56.700 56.700 56.485 0.215 RESID 48 (Q): CB 29.300 29.300 29.354 -0.054 RESID 48 (Q): H 8.080 8.080 7.783 0.297 RESID 49 (G): N 108.100 108.100 109.273 -1.173 RESID 49 (G): C 174.300 174.300 174.346 -0.046 RESID 49 (G): CA 46.000 46.000 44.706 1.294 RESID 49 (G): H 8.270 8.270 7.846 0.424 RESID 50 (K): N 120.200 120.200 121.064 -0.864 RESID 50 (K): HA 4.320 4.320 4.159 0.162 RESID 50 (K): C 176.400 176.400 177.456 -1.056 RESID 50 (K): CA 56.500 56.500 56.719 -0.219 RESID 50 (K): CB 32.900 32.900 33.135 -0.235 RESID 50 (K): H 8.130 8.130 8.376 -0.246 RESID 51 (R): N 121.300 121.300 119.560 1.740 RESID 51 (R): HA 4.460 4.460 4.124 0.336 RESID 51 (R): C 176.100 176.100 175.826 0.274 RESID 51 (R): CA 56.000 56.000 57.340 -1.340 RESID 51 (R): CB 31.200 31.200 30.542 0.658 RESID 51 (R): H 8.260 8.260 8.393 -0.133 RESID 52 (S): N 116.900 116.900 112.748 4.152 RESID 52 (S): HA 4.550 4.550 4.528 0.022 RESID 52 (S): C 173.900 173.900 172.695 1.205 RESID 52 (S): CA 57.800 57.800 58.042 -0.242 RESID 52 (S): CB 64.300 64.300 64.562 -0.262 RESID 52 (S): H 8.150 8.150 8.268 -0.118 RESID 53 (V): N 124.300 124.300 126.635 -2.335 RESID 53 (V): HA 4.290 4.290 4.463 -0.173 RESID 53 (V): CA 60.400 60.400 58.575 1.825 RESID 53 (V): CB 32.500 32.500 32.359 0.141 RESID 53 (V): H 8.420 8.420 8.556 -0.136 RESID 54 (P): HA 4.490 4.490 4.598 -0.108 RESID 54 (P): C 176.600 176.600 175.755 0.845 RESID 54 (P): CA 62.500 62.500 63.221 -0.721 RESID 54 (P): CB 32.600 32.600 32.490 0.110 RESID 55 (S): N 119.500 119.500 118.090 1.410 RESID 55 (S): HA 4.370 4.370 4.660 -0.290 RESID 55 (S): C 175.500 175.500 175.613 -0.113 RESID 55 (S): CA 58.200 58.200 56.865 1.335 RESID 55 (S): CB 64.200 64.200 65.375 -1.175 RESID 55 (S): H 8.970 8.970 8.098 0.872 RESID 56 (E): N 123.000 123.000 121.842 1.158 RESID 56 (E): HA 4.140 4.140 4.090 0.050 RESID 56 (E): C 179.300 179.300 178.413 0.887 RESID 56 (E): CA 59.700 59.700 59.764 -0.063 RESID 56 (E): CB 29.200 29.200 29.615 -0.415 RESID 56 (E): H 9.030 9.030 8.946 0.084 RESID 57 (K): N 118.900 118.900 116.917 1.983 RESID 57 (K): HA 4.000 4.000 4.045 -0.045 RESID 57 (K): C 179.400 179.400 178.206 1.194 RESID 57 (K): CA 59.600 59.600 59.194 0.406 RESID 57 (K): CB 32.700 32.700 32.159 0.541 RESID 57 (K): H 8.150 8.150 8.119 0.031 RESID 58 (L): N 122.800 122.800 121.382 1.418 RESID 58 (L): HA 4.100 4.100 4.089 0.011 RESID 58 (L): C 178.200 178.200 178.391 -0.191 RESID 58 (L): CA 58.300 58.300 58.048 0.252 RESID 58 (L): CB 40.500 40.500 41.391 -0.891 RESID 58 (L): H 8.420 8.420 7.776 0.644 RESID 59 (T): N 117.800 117.800 113.443 4.357 RESID 59 (T): HA 3.730 3.730 3.979 -0.249 RESID 59 (T): C 176.800 176.800 176.549 0.251 RESID 59 (T): CA 67.500 67.500 66.833 0.667 RESID 59 (T): CB 68.400 68.400 68.353 0.047 RESID 59 (T): H 8.600 8.600 8.140 0.460 RESID 60 (T): N 118.300 118.300 117.456 0.844 RESID 60 (T): HA 3.980 3.980 4.009 -0.029 RESID 60 (T): C 176.400 176.400 176.024 0.376 RESID 60 (T): CA 66.900 66.900 66.593 0.307 RESID 60 (T): CB 68.400 68.400 68.697 -0.297 RESID 60 (T): H 8.390 8.390 7.544 0.846 RESID 61 (A): N 124.900 124.900 124.593 0.307 RESID 61 (A): HA 4.120 4.120 4.064 0.056 RESID 61 (A): C 180.000 180.000 179.499 0.501 RESID 61 (A): CA 55.800 55.800 55.440 0.360 RESID 61 (A): CB 18.800 18.800 18.277 0.523 RESID 61 (A): H 8.090 8.090 7.773 0.317 RESID 62 (M): N 118.300 118.300 117.642 0.658 RESID 62 (M): HA 4.110 4.110 4.241 -0.131 RESID 62 (M): C 178.300 178.300 178.761 -0.461 RESID 62 (M): CA 59.600 59.600 59.755 -0.155 RESID 62 (M): CB 32.500 32.500 32.237 0.263 RESID 62 (M): H 8.820 8.820 8.565 0.255 RESID 63 (N): N 119.500 119.500 118.640 0.860 RESID 63 (N): HA 4.580 4.580 4.532 0.048 RESID 63 (N): C 179.000 179.000 177.826 1.174 RESID 63 (N): CA 56.300 56.300 56.741 -0.441 RESID 63 (N): CB 37.700 37.700 38.316 -0.616 RESID 63 (N): H 8.320 8.320 8.833 -0.513 RESID 64 (R): N 122.500 122.500 120.093 2.407 RESID 64 (R): HA 4.190 4.190 4.096 0.094 RESID 64 (R): C 179.300 179.300 178.759 0.541 RESID 64 (R): CA 59.700 59.700 59.621 0.079 RESID 64 (R): CB 30.700 30.700 29.997 0.703 RESID 64 (R): H 8.560 8.560 8.276 0.284 RESID 65 (F): N 123.100 123.100 122.273 0.827 RESID 65 (F): HA 4.470 4.470 4.298 0.172 RESID 65 (F): C 176.400 176.400 176.997 -0.597 RESID 65 (F): CA 60.600 60.600 59.504 1.096 RESID 65 (F): CB 39.400 39.400 38.957 0.443 RESID 65 (F): H 8.560 8.560 8.857 -0.297 RESID 66 (K): N 119.800 119.800 119.652 0.148 RESID 66 (K): HA 3.620 3.620 3.748 -0.128 RESID 66 (K): C 177.600 177.600 178.829 -1.229 RESID 66 (K): CA 60.700 60.700 59.619 1.081 RESID 66 (K): CB 32.500 32.500 32.319 0.181 RESID 66 (K): H 8.610 8.610 8.860 -0.250 RESID 67 (A): N 119.000 119.000 120.953 -1.953 RESID 67 (A): HA 4.230 4.230 4.466 -0.236 RESID 67 (A): C 180.400 180.400 179.333 1.067 RESID 67 (A): CA 55.000 55.000 54.517 0.484 RESID 67 (A): CB 18.000 18.000 18.519 -0.519 RESID 67 (A): H 8.000 8.000 8.425 -0.425 RESID 68 (A): N 122.200 122.200 121.744 0.456 RESID 68 (A): HA 4.190 4.190 4.051 0.139 RESID 68 (A): C 179.800 179.800 179.655 0.145 RESID 68 (A): CA 55.200 55.200 54.830 0.370 RESID 68 (A): CB 17.800 17.800 18.422 -0.622 RESID 68 (A): H 7.950 7.950 8.379 -0.429 RESID 69 (L): N 118.900 118.900 119.360 -0.460 RESID 69 (L): HA 3.850 3.850 3.854 -0.004 RESID 69 (L): C 179.200 179.200 178.557 0.643 RESID 69 (L): CA 57.500 57.500 58.135 -0.635 RESID 69 (L): CB 41.400 41.400 41.622 -0.222 RESID 69 (L): H 8.020 8.020 8.228 -0.208 RESID 70 (E): N 120.500 120.500 119.115 1.385 RESID 70 (E): HA 3.940 3.940 3.785 0.155 RESID 70 (E): C 180.500 180.500 178.989 1.511 RESID 70 (E): CA 59.900 59.900 59.615 0.285 RESID 70 (E): CB 29.200 29.200 28.744 0.456 RESID 70 (E): H 8.590 8.590 7.763 0.827 RESID 71 (E): N 122.200 122.200 120.582 1.618 RESID 71 (E): HA 4.070 4.070 4.051 0.019 RESID 71 (E): C 179.600 179.600 178.472 1.128 RESID 71 (E): CA 59.400 59.400 58.892 0.508 RESID 71 (E): CB 29.400 29.400 29.005 0.395 RESID 71 (E): H 8.300 8.300 7.582 0.718 RESID 72 (A): N 122.800 122.800 121.878 0.922 RESID 72 (A): HA 3.890 3.890 3.969 -0.079 RESID 72 (A): C 178.500 178.500 180.012 -1.512 RESID 72 (A): CA 55.700 55.700 55.436 0.264 RESID 72 (A): CB 17.200 17.200 18.073 -0.873 RESID 72 (A): H 8.330 8.330 7.667 0.663 RESID 73 (N): N 115.700 115.700 117.265 -1.565 RESID 73 (N): HA 4.450 4.450 4.352 0.098 RESID 73 (N): C 177.600 177.600 178.016 -0.416 RESID 73 (N): CA 56.300 56.300 56.101 0.199 RESID 73 (N): CB 38.900 38.900 38.147 0.753 RESID 73 (N): H 8.460 8.460 8.701 -0.241 RESID 74 (G): N 105.500 105.500 108.379 -2.879 RESID 74 (G): C 177.100 177.100 176.357 0.743 RESID 74 (G): CA 47.000 47.000 46.949 0.051 RESID 74 (G): H 8.070 8.070 8.514 -0.444 RESID 75 (E): N 123.500 123.500 122.364 1.136 RESID 75 (E): HA 4.110 4.110 3.950 0.160 RESID 75 (E): C 178.500 178.500 179.399 -0.899 RESID 75 (E): CA 58.700 58.700 59.260 -0.559 RESID 75 (E): CB 29.900 29.900 29.596 0.304 RESID 75 (E): H 8.110 8.110 8.524 -0.414 RESID 76 (I): N 120.300 120.300 118.948 1.352 RESID 76 (I): HA 3.820 3.820 3.880 -0.060 RESID 76 (I): C 178.300 178.300 176.841 1.459 RESID 76 (I): CA 65.500 65.500 64.944 0.556 RESID 76 (I): CB 37.900 37.900 38.041 -0.141 RESID 76 (I): H 8.330 8.330 8.380 -0.050 RESID 77 (E): N 119.400 119.400 118.819 0.581 RESID 77 (E): HA 3.920 3.920 4.003 -0.083 RESID 77 (E): C 180.200 180.200 179.257 0.943 RESID 77 (E): CA 59.700 59.700 59.012 0.688 RESID 77 (E): CB 29.300 29.300 29.907 -0.607 RESID 77 (E): H 7.860 7.860 8.004 -0.144 RESID 78 (K): N 121.600 121.600 119.143 2.457 RESID 78 (K): HA 3.900 3.900 4.063 -0.163 RESID 78 (K): C 179.200 179.200 177.983 1.217 RESID 78 (K): CA 59.900 59.900 58.326 1.574 RESID 78 (K): CB 32.300 32.300 32.407 -0.107 RESID 78 (K): H 7.760 7.760 8.408 -0.648 RESID 79 (F): N 115.900 115.900 116.259 -0.359 RESID 79 (F): HA 4.680 4.680 4.629 0.051 RESID 79 (F): C 174.100 174.100 175.579 -1.479 RESID 79 (F): CA 58.200 58.200 56.824 1.376 RESID 79 (F): CB 36.900 36.900 38.605 -1.705 RESID 79 (F): H 8.170 8.170 7.423 0.747 RESID 80 (S): N 113.300 113.300 114.299 -0.999 RESID 80 (S): HA 4.500 4.500 4.420 0.080 RESID 80 (S): C 173.700 173.700 174.324 -0.624 RESID 80 (S): CA 60.500 60.500 59.608 0.892 RESID 80 (S): CB 63.400 63.400 63.825 -0.425 RESID 80 (S): H 7.700 7.700 7.399 0.301 RESID 81 (N): N 119.500 119.500 118.750 0.750 RESID 81 (N): HA 4.970 4.970 4.753 0.217 RESID 81 (N): CA 52.100 52.100 53.396 -1.296 RESID 81 (N): CB 40.300 40.300 39.270 1.030 RESID 81 (N): H 7.290 7.290 8.023 -0.733 RESID 82 (R): N 127.400 127.400 127.394 0.006 RESID 82 (R): HA 3.590 3.590 3.344 0.246 RESID 82 (R): C 177.700 177.700 177.289 0.411 RESID 82 (R): CA 59.800 59.800 60.084 -0.284 RESID 82 (R): CB 30.100 30.100 30.097 0.003 RESID 82 (R): H 9.050 9.050 8.922 0.128 RESID 83 (S): N 114.600 114.600 112.779 1.821 RESID 83 (S): HA 3.930 3.930 4.228 -0.298 RESID 83 (S): C 177.100 177.100 176.516 0.584 RESID 83 (S): CA 62.200 62.200 61.494 0.706 RESID 83 (S): CB 62.000 62.000 62.552 -0.552 RESID 83 (S): H 8.390 8.390 8.562 -0.172 RESID 84 (N): N 119.700 119.700 118.021 1.679 RESID 84 (N): HA 4.600 4.600 4.735 -0.135 RESID 84 (N): C 179.100 179.100 176.659 2.441 RESID 84 (N): CA 55.400 55.400 54.973 0.427 RESID 84 (N): CB 37.600 37.600 38.878 -1.278 RESID 84 (N): H 7.980 7.980 8.293 -0.313 RESID 85 (I): N 122.100 122.100 121.843 0.257 RESID 85 (I): HA 3.820 3.820 4.295 -0.475 RESID 85 (I): C 176.900 176.900 176.982 -0.082 RESID 85 (I): CA 64.700 64.700 62.530 2.170 RESID 85 (I): CB 37.400 37.400 37.460 -0.060 RESID 85 (I): H 7.760 7.760 7.779 -0.019 RESID 86 (C): N 119.200 119.200 119.029 0.171 RESID 86 (C): HA 3.940 3.940 3.571 0.369 RESID 86 (C): C 177.400 177.400 176.669 0.731 RESID 86 (C): CA 63.800 63.800 63.958 -0.158 RESID 86 (C): CB 26.900 26.900 27.387 -0.487 RESID 86 (C): H 8.330 8.330 8.153 0.177 RESID 87 (R): N 119.200 119.200 118.491 0.709 RESID 87 (R): HA 4.020 4.020 4.078 -0.058 RESID 87 (R): C 178.500 178.500 178.802 -0.302 RESID 87 (R): CA 59.500 59.500 59.775 -0.275 RESID 87 (R): CB 30.300 30.300 30.006 0.294 RESID 87 (R): H 7.900 7.900 8.037 -0.137 RESID 88 (F): N 120.300 120.300 119.915 0.385 RESID 88 (F): HA 4.220 4.220 4.442 -0.222 RESID 88 (F): C 177.200 177.200 176.953 0.247 RESID 88 (F): CA 61.500 61.500 60.286 1.214 RESID 88 (F): CB 39.800 39.800 38.619 1.181 RESID 88 (F): H 7.760 7.760 7.471 0.289 RESID 89 (L): N 117.900 117.900 120.455 -2.555 RESID 89 (L): HA 3.640 3.640 3.008 0.632 RESID 89 (L): C 178.700 178.700 178.663 0.037 RESID 89 (L): CA 57.400 57.400 57.477 -0.077 RESID 89 (L): CB 41.600 41.600 40.555 1.045 RESID 89 (L): H 8.590 8.590 7.939 0.651 RESID 90 (T): N 112.000 112.000 112.721 -0.721 RESID 90 (T): HA 3.980 3.980 4.130 -0.150 RESID 90 (T): C 174.900 174.900 176.189 -1.289 RESID 90 (T): CA 65.200 65.200 65.252 -0.052 RESID 90 (T): CB 69.300 69.300 69.095 0.205 RESID 90 (T): H 7.690 7.690 7.588 0.102 RESID 91 (A): N 122.400 122.400 122.055 0.345 RESID 91 (A): HA 4.270 4.270 4.251 0.019 RESID 91 (A): C 177.500 177.500 177.564 -0.064 RESID 91 (A): CA 53.000 53.000 52.727 0.273 RESID 91 (A): CB 20.000 20.000 19.367 0.633 RESID 91 (A): H 7.220 7.220 7.767 -0.547 RESID 92 (S): N 112.900 112.900 112.906 -0.006 RESID 92 (S): HA 4.130 4.130 4.208 -0.078 RESID 92 (S): CA 57.600 57.600 59.022 -1.422 RESID 92 (S): CB 64.000 64.000 61.173 2.827 RESID 92 (S): H 7.510 7.510 7.961 -0.451 RESID 93 (Q): N 125.700 125.700 121.533 4.167 RESID 93 (Q): HA 4.200 4.200 4.172 0.028 RESID 93 (Q): C 176.700 176.700 176.169 0.531 RESID 93 (Q): CA 57.700 57.700 59.090 -1.389 RESID 93 (Q): CB 29.000 29.000 29.323 -0.323 RESID 93 (Q): H 8.710 8.710 8.262 0.448 RESID 94 (D): N 116.400 116.400 114.972 1.428 RESID 94 (D): HA 4.560 4.560 4.900 -0.340 RESID 94 (D): CA 54.000 54.000 53.941 0.059 RESID 94 (D): CB 41.700 41.700 41.874 -0.174 RESID 94 (D): H 7.800 7.800 8.817 -1.017 RESID 95 (K): N 114.300 114.300 116.018 -1.718 RESID 95 (K): H 8.290 8.290 8.878 -0.588 RESID 96 (I): HA 4.320 4.320 4.500 -0.180 RESID 96 (I): C 177.000 177.000 177.133 -0.133 RESID 96 (I): CA 60.800 60.800 59.601 1.199 RESID 96 (I): CB 38.100 38.100 40.532 -2.432 RESID 97 (L): N 131.100 131.100 128.408 2.692 RESID 97 (L): HA 3.120 3.120 3.468 -0.348 RESID 97 (L): C 177.200 177.200 177.031 0.169 RESID 97 (L): CA 58.000 58.000 58.520 -0.520 RESID 97 (L): CB 42.900 42.900 41.866 1.034 RESID 97 (L): H 8.620 8.620 8.755 -0.135 RESID 98 (F): N 113.600 113.600 109.099 4.501 RESID 98 (F): HA 5.100 5.100 4.983 0.117 RESID 98 (F): C 175.400 175.400 175.352 0.048 RESID 98 (F): CA 55.700 55.700 53.923 1.777 RESID 98 (F): CB 37.600 37.600 37.858 -0.258 RESID 98 (F): H 8.450 8.450 7.692 0.758 RESID 99 (K): N 119.500 119.500 123.786 -4.286 RESID 99 (K): HA 3.880 3.880 3.887 -0.007 RESID 99 (K): C 178.900 178.900 177.732 1.168 RESID 99 (K): CA 61.100 61.100 60.060 1.040 RESID 99 (K): CB 33.500 33.500 32.667 0.833 RESID 99 (K): H 6.790 6.790 7.391 -0.601 RESID 100 (D): N 117.800 117.800 119.481 -1.681 RESID 100 (D): HA 4.610 4.610 4.462 0.148 RESID 100 (D): C 179.000 179.000 178.900 0.100 RESID 100 (D): CA 57.800 57.800 57.537 0.263 RESID 100 (D): CB 40.400 40.400 39.879 0.521 RESID 100 (D): H 8.520 8.520 8.695 -0.175 RESID 101 (V): N 122.600 122.600 119.513 3.087 RESID 101 (V): HA 3.860 3.860 3.767 0.093 RESID 101 (V): C 177.100 177.100 177.912 -0.812 RESID 101 (V): CA 65.700 65.700 66.920 -1.220 RESID 101 (V): CB 32.300 32.300 31.818 0.482 RESID 101 (V): H 8.210 8.210 7.898 0.312 RESID 102 (N): N 121.000 121.000 117.515 3.485 RESID 102 (N): HA 4.560 4.560 4.777 -0.217 RESID 102 (N): C 178.500 178.500 177.873 0.627 RESID 102 (N): CA 56.200 56.200 56.512 -0.312 RESID 102 (N): CB 37.900 37.900 38.253 -0.353 RESID 102 (N): H 9.060 9.060 8.336 0.724 RESID 103 (R): N 120.700 120.700 119.684 1.016 RESID 103 (R): HA 4.160 4.160 4.188 -0.028 RESID 103 (R): C 177.900 177.900 178.128 -0.228 RESID 103 (R): CA 59.100 59.100 59.405 -0.305 RESID 103 (R): CB 29.900 29.900 30.688 -0.787 RESID 103 (R): H 7.640 7.640 7.815 -0.175 RESID 104 (K): N 119.700 119.700 120.850 -1.150 RESID 104 (K): HA 4.190 4.190 4.275 -0.085 RESID 104 (K): C 179.300 179.300 178.853 0.447 RESID 104 (K): CA 60.100 60.100 59.316 0.784 RESID 104 (K): CB 32.500 32.500 32.868 -0.368 RESID 104 (K): H 7.960 7.960 8.268 -0.308 RESID 105 (L): N 118.200 118.200 120.978 -2.778 RESID 105 (L): HA 4.040 4.040 4.229 -0.189 RESID 105 (L): C 178.400 178.400 178.477 -0.077 RESID 105 (L): CA 58.500 58.500 58.101 0.399 RESID 105 (L): CB 42.500 42.500 41.979 0.521 RESID 105 (L): H 8.990 8.990 9.156 -0.166 RESID 106 (S): N 111.700 111.700 114.469 -2.769 RESID 106 (S): HA 3.870 3.870 4.406 -0.536 RESID 106 (S): C 177.500 177.500 176.567 0.933 RESID 106 (S): CA 61.400 61.400 62.025 -0.625 RESID 106 (S): CB 62.600 62.600 62.761 -0.161 RESID 106 (S): H 7.980 7.980 7.920 0.060 RESID 107 (D): N 122.000 122.000 121.923 0.077 RESID 107 (D): HA 4.440 4.440 4.371 0.069 RESID 107 (D): C 179.700 179.700 178.568 1.132 RESID 107 (D): CA 57.900 57.900 57.367 0.533 RESID 107 (D): CB 40.600 40.600 40.921 -0.321 RESID 107 (D): H 8.500 8.500 7.675 0.825 RESID 108 (V): N 119.200 119.200 118.611 0.589 RESID 108 (V): HA 4.010 4.010 3.728 0.282 RESID 108 (V): C 178.400 178.400 177.747 0.653 RESID 108 (V): CA 65.600 65.600 66.539 -0.939 RESID 108 (V): CB 31.500 31.500 30.965 0.535 RESID 108 (V): H 8.830 8.830 7.687 1.143 RESID 109 (W): N 121.900 121.900 121.520 0.380 RESID 109 (W): HA 4.270 4.270 3.920 0.350 RESID 109 (W): C 178.000 178.000 178.078 -0.078 RESID 109 (W): CA 60.100 60.100 59.830 0.270 RESID 109 (W): CB 29.700 29.700 29.458 0.242 RESID 109 (W): H 8.710 8.710 7.761 0.949 RESID 110 (K): N 119.500 119.500 118.567 0.933 RESID 110 (K): HA 3.630 3.630 3.711 -0.081 RESID 110 (K): C 178.000 178.000 179.116 -1.116 RESID 110 (K): CA 60.500 60.500 59.791 0.709 RESID 110 (K): CB 32.200 32.200 32.054 0.146 RESID 110 (K): H 8.010 8.010 7.675 0.335 RESID 111 (E): N 116.700 116.700 118.144 -1.444 RESID 111 (E): HA 4.010 4.010 4.113 -0.103 RESID 111 (E): C 178.400 178.400 178.619 -0.219 RESID 111 (E): CA 58.800 58.800 58.169 0.631 RESID 111 (E): CB 30.400 30.400 30.037 0.363 RESID 111 (E): H 7.000 7.000 7.732 -0.732 RESID 112 (L): N 119.000 119.000 121.702 -2.702 RESID 112 (L): HA 3.740 3.740 4.171 -0.431 RESID 112 (L): C 177.600 177.600 177.720 -0.120 RESID 112 (L): CA 57.800 57.800 57.191 0.609 RESID 112 (L): CB 42.200 42.200 42.140 0.060 RESID 112 (L): H 8.380 8.380 8.232 0.148 RESID 113 (S): N 113.100 113.100 115.260 -2.160 RESID 113 (S): HA 3.190 3.190 3.532 -0.342 RESID 113 (S): C 176.300 176.300 176.128 0.172 RESID 113 (S): CA 61.600 61.600 61.409 0.191 RESID 113 (S): CB 61.800 61.800 62.114 -0.314 RESID 113 (S): H 8.490 8.490 8.089 0.401 RESID 114 (L): N 121.500 121.500 121.405 0.095 RESID 114 (L): HA 4.020 4.020 4.076 -0.056 RESID 114 (L): C 179.100 179.100 177.658 1.442 RESID 114 (L): CA 58.000 58.000 57.007 0.993 RESID 114 (L): CB 41.800 41.800 40.527 1.273 RESID 114 (L): H 6.810 6.810 7.112 -0.302 RESID 115 (L): N 118.200 118.200 118.903 -0.703 RESID 115 (L): HA 4.060 4.060 3.935 0.125 RESID 115 (L): C 179.600 179.600 179.257 0.343 RESID 115 (L): CA 57.700 57.700 57.182 0.518 RESID 115 (L): CB 43.100 43.100 41.894 1.206 RESID 115 (L): H 7.270 7.270 7.041 0.229 RESID 116 (L): N 118.700 118.700 119.902 -1.202 RESID 116 (L): HA 3.850 3.850 3.807 0.043 RESID 116 (L): C 179.300 179.300 179.347 -0.047 RESID 116 (L): CA 57.600 57.600 58.168 -0.568 RESID 116 (L): CB 41.400 41.400 41.682 -0.282 RESID 116 (L): H 8.440 8.440 8.145 0.295 RESID 117 (Q): N 119.500 119.500 117.233 2.267 RESID 117 (Q): HA 4.340 4.340 4.185 0.155 RESID 117 (Q): C 178.200 178.200 178.475 -0.275 RESID 117 (Q): CA 58.800 58.800 58.846 -0.046 RESID 117 (Q): CB 28.800 28.800 28.691 0.109 RESID 117 (Q): H 8.030 8.030 8.016 0.014 RESID 118 (V): N 117.600 117.600 119.545 -1.945 RESID 118 (V): HA 3.840 3.840 3.812 0.028 RESID 118 (V): C 177.900 177.900 177.590 0.310 RESID 118 (V): CA 65.400 65.400 65.584 -0.184 RESID 118 (V): CB 32.900 32.900 31.644 1.256 RESID 118 (V): H 8.110 8.110 7.948 0.162 RESID 119 (E): N 116.900 116.900 117.056 -0.156 RESID 119 (E): HA 4.310 4.310 4.060 0.250 RESID 119 (E): C 177.700 177.700 178.814 -1.114 RESID 119 (E): CA 58.400 58.400 58.879 -0.479 RESID 119 (E): CB 30.700 30.700 29.645 1.055 RESID 119 (E): H 8.620 8.620 8.013 0.607 RESID 120 (Q): N 113.300 113.300 116.723 -3.423 RESID 120 (Q): HA 4.450 4.450 4.342 0.108 RESID 120 (Q): C 174.700 174.700 176.299 -1.599 RESID 120 (Q): CA 54.500 54.500 55.559 -1.059 RESID 120 (Q): CB 28.600 28.600 29.957 -1.357 RESID 120 (Q): H 7.350 7.350 8.027 -0.677 RESID 121 (R): N 114.800 114.800 116.214 -1.414 RESID 121 (R): HA 4.120 4.120 4.167 -0.047 RESID 121 (R): C 175.600 175.600 175.659 -0.059 RESID 121 (R): CA 56.600 56.600 57.210 -0.610 RESID 121 (R): CB 27.700 27.700 27.509 0.191 RESID 121 (R): H 7.410 7.410 7.827 -0.417 RESID 122 (M): N 120.300 120.300 117.885 2.415 RESID 122 (M): HA 4.600 4.600 4.796 -0.196 RESID 122 (M): CA 53.700 53.700 53.509 0.191 RESID 122 (M): CB 34.700 34.700 32.459 2.241 RESID 122 (M): H 7.760 7.760 7.466 0.294 RESID 123 (P): HA 4.480 4.480 4.389 0.091 RESID 123 (P): C 176.300 176.300 175.940 0.360 RESID 123 (P): CA 62.800 62.800 63.264 -0.464 RESID 123 (P): CB 31.300 31.300 31.658 -0.358 RESID 124 (V): N 120.000 120.000 122.443 -2.443 RESID 124 (V): HA 4.080 4.080 4.396 -0.316 RESID 124 (V): C 175.800 175.800 175.186 0.614 RESID 124 (V): CA 61.700 61.700 61.168 0.532 RESID 124 (V): CB 33.100 33.100 34.058 -0.958 RESID 124 (V): H 8.080 8.080 8.163 -0.083 RESID 125 (S): N 121.200 121.200 118.611 2.589 RESID 125 (S): HA 4.800 4.800 4.897 -0.097 RESID 125 (S): CA 56.200 56.200 55.566 0.634 RESID 125 (S): CB 63.700 63.700 64.074 -0.374 RESID 125 (S): H 8.380 8.380 8.179 0.201 RESID 126 (P): HA 4.480 4.480 4.386 0.094 RESID 126 (P): C 177.100 177.100 177.031 0.069 RESID 126 (P): CA 63.400 63.400 63.962 -0.562 RESID 126 (P): CB 31.900 31.900 30.011 1.889 RESID 127 (I): N 119.900 119.900 120.875 -0.975 RESID 127 (I): HA 4.140 4.140 3.961 0.179 RESID 127 (I): C 176.300 176.300 176.597 -0.297 RESID 127 (I): CA 61.300 61.300 64.132 -2.832 RESID 127 (I): CB 38.800 38.800 36.810 1.990 RESID 127 (I): H 8.050 8.050 8.966 -0.916 RESID 128 (S): N 119.000 119.000 113.907 5.093 RESID 128 (S): HA 4.400 4.400 4.139 0.261 RESID 128 (S): C 174.600 174.600 173.273 1.327 RESID 128 (S): CA 58.300 58.300 59.074 -0.774 RESID 128 (S): CB 63.600 63.600 62.316 1.284 RESID 128 (S): H 8.230 8.230 8.608 -0.378 RESID 129 (Q): N 122.600 122.600 116.859 5.741 RESID 129 (Q): HA 4.230 4.230 4.590 -0.360 RESID 129 (Q): C 176.200 176.200 175.729 0.471 RESID 129 (Q): CA 56.300 56.300 55.075 1.225 RESID 129 (Q): CB 29.100 29.100 29.840 -0.740 RESID 129 (Q): H 8.340 8.340 8.165 0.175 RESID 130 (G): N 109.200 109.200 108.402 0.798 RESID 130 (G): C 175.100 175.100 174.526 0.574 RESID 130 (G): CA 45.200 45.200 45.515 -0.315 RESID 130 (G): H 8.150 8.150 8.424 -0.274 RESID 131 (A): N 124.700 124.700 123.054 1.646 RESID 131 (A): HA 4.230 4.230 3.081 1.149 RESID 131 (A): C 178.700 178.700 177.307 1.393 RESID 131 (A): CA 53.800 53.800 51.922 1.879 RESID 131 (A): CB 18.900 18.900 18.215 0.685 RESID 131 (A): H 8.070 8.070 8.333 -0.263 RESID 132 (S): N 113.200 113.200 114.396 -1.196 RESID 132 (S): HA 4.580 4.580 4.410 0.170 RESID 132 (S): C 175.700 175.700 175.858 -0.158 RESID 132 (S): CA 58.500 58.500 57.983 0.517 RESID 132 (S): CB 63.800 63.800 62.440 1.361 RESID 132 (S): H 8.340 8.340 7.889 0.451 RESID 133 (W): N 122.800 122.800 123.033 -0.233 RESID 133 (W): HA 4.530 4.530 4.378 0.152 RESID 133 (W): C 178.200 178.200 177.984 0.216 RESID 133 (W): CA 58.900 58.900 59.646 -0.746 RESID 133 (W): CB 29.200 29.200 27.116 2.083 RESID 133 (W): H 8.380 8.380 7.316 1.064 RESID 134 (A): N 120.600 120.600 121.180 -0.580 RESID 134 (A): HA 4.250 4.250 3.938 0.312 RESID 134 (A): C 180.700 180.700 180.144 0.556 RESID 134 (A): CA 55.700 55.700 55.104 0.596 RESID 134 (A): CB 18.000 18.000 17.732 0.268 RESID 134 (A): H 8.420 8.420 8.369 0.051 RESID 135 (Q): N 118.900 118.900 117.743 1.157 RESID 135 (Q): HA 4.100 4.100 4.057 0.043 RESID 135 (Q): C 179.200 179.200 178.888 0.312 RESID 135 (Q): CA 59.000 59.000 58.924 0.076 RESID 135 (Q): CB 28.500 28.500 28.603 -0.103 RESID 135 (Q): H 7.860 7.860 7.978 -0.118 RESID 136 (E): N 120.900 120.900 119.784 1.116 RESID 136 (E): HA 3.820 3.820 4.127 -0.307 RESID 136 (E): C 177.800 177.800 178.936 -1.136 RESID 136 (E): CA 59.000 59.000 59.060 -0.060 RESID 136 (E): CB 30.000 30.000 29.738 0.262 RESID 136 (E): H 7.720 7.720 8.068 -0.348 RESID 137 (D): N 118.200 118.200 120.358 -2.158 RESID 137 (D): HA 4.460 4.460 4.321 0.139 RESID 137 (D): C 178.100 178.100 178.602 -0.502 RESID 137 (D): CA 57.200 57.200 57.831 -0.631 RESID 137 (D): CB 40.100 40.100 40.293 -0.193 RESID 137 (D): H 8.800 8.800 8.846 -0.046 RESID 138 (Q): N 116.900 116.900 118.135 -1.235 RESID 138 (Q): HA 3.880 3.880 4.067 -0.187 RESID 138 (Q): C 178.400 178.400 178.193 0.207 RESID 138 (Q): CA 58.900 58.900 58.505 0.395 RESID 138 (Q): CB 28.700 28.700 28.349 0.351 RESID 138 (Q): H 7.510 7.510 7.595 -0.085 RESID 139 (Q): N 119.500 119.500 120.215 -0.715 RESID 139 (Q): HA 4.110 4.110 4.007 0.103 RESID 139 (Q): C 178.900 178.900 178.825 0.075 RESID 139 (Q): CA 58.900 58.900 58.893 0.007 RESID 139 (Q): CB 28.600 28.600 28.653 -0.053 RESID 139 (Q): H 7.520 7.520 7.622 -0.102 RESID 140 (D): N 121.700 121.700 118.202 3.498 RESID 140 (D): HA 4.020 4.020 4.604 -0.584 RESID 140 (D): C 177.700 177.700 177.627 0.073 RESID 140 (D): CA 57.300 57.300 56.270 1.030 RESID 140 (D): CB 40.700 40.700 40.570 0.130 RESID 140 (D): H 9.130 9.130 8.468 0.662 RESID 141 (A): N 121.000 121.000 124.079 -3.079 RESID 141 (A): HA 4.250 4.250 4.174 0.076 RESID 141 (A): C 180.800 180.800 179.016 1.784 RESID 141 (A): CA 55.400 55.400 55.263 0.137 RESID 141 (A): CB 19.500 19.500 18.692 0.808 RESID 141 (A): H 8.720 8.720 7.753 0.967 RESID 142 (D): N 119.100 119.100 118.108 0.992 RESID 142 (D): HA 4.430 4.430 4.299 0.131 RESID 142 (D): C 178.600 178.600 178.762 -0.162 RESID 142 (D): CA 57.600 57.600 58.175 -0.575 RESID 142 (D): CB 41.300 41.300 40.764 0.536 RESID 142 (D): H 7.850 7.850 8.774 -0.924 RESID 143 (E): N 119.500 119.500 117.892 1.608 RESID 143 (E): HA 4.030 4.030 4.186 -0.156 RESID 143 (E): C 180.100 180.100 178.642 1.458 RESID 143 (E): CA 59.700 59.700 58.968 0.733 RESID 143 (E): CB 29.600 29.600 29.668 -0.068 RESID 143 (E): H 7.860 7.860 7.687 0.173 RESID 144 (D): N 121.000 121.000 121.122 -0.122 RESID 144 (D): HA 4.650 4.650 4.427 0.223 RESID 144 (D): C 179.500 179.500 178.478 1.022 RESID 144 (D): CA 57.500 57.500 57.343 0.157 RESID 144 (D): CB 41.100 41.100 40.514 0.586 RESID 144 (D): H 8.840 8.840 8.012 0.828 RESID 145 (R): N 121.400 121.400 118.101 3.299 RESID 145 (R): HA 4.130 4.130 4.101 0.029 RESID 145 (R): C 178.700 178.700 179.348 -0.648 RESID 145 (R): CA 59.500 59.500 59.403 0.097 RESID 145 (R): CB 29.600 29.600 29.718 -0.118 RESID 145 (R): H 8.510 8.510 8.055 0.455 RESID 146 (R): N 119.400 119.400 119.088 0.312 RESID 146 (R): HA 4.110 4.110 4.181 -0.071 RESID 146 (R): C 178.400 178.400 178.288 0.112 RESID 146 (R): CA 59.400 59.400 58.429 0.971 RESID 146 (R): CB 30.200 30.200 30.023 0.177 RESID 146 (R): H 7.680 7.680 7.816 -0.136 RESID 147 (A): N 120.300 120.300 123.517 -3.217 RESID 147 (A): HA 4.310 4.310 4.267 0.043 RESID 147 (A): C 179.500 179.500 179.308 0.192 RESID 147 (A): CA 54.100 54.100 54.892 -0.792 RESID 147 (A): CB 19.100 19.100 18.596 0.504 RESID 147 (A): H 7.840 7.840 8.002 -0.162 RESID 148 (F): N 119.900 119.900 118.793 1.107 RESID 148 (F): HA 4.390 4.390 4.202 0.188 RESID 148 (F): C 176.900 176.900 177.184 -0.284 RESID 148 (F): CA 60.500 60.500 59.837 0.664 RESID 148 (F): CB 39.700 39.700 38.490 1.210 RESID 148 (F): H 8.210 8.210 8.531 -0.321 RESID 149 (Q): N 118.500 118.500 117.765 0.735 RESID 149 (Q): HA 4.130 4.130 3.822 0.308 RESID 149 (Q): C 176.400 176.400 175.446 0.954 RESID 149 (Q): CA 56.900 56.900 56.352 0.548 RESID 149 (Q): CB 28.900 28.900 30.123 -1.223 RESID 149 (Q): H 7.960 7.960 7.781 0.179 RESID 150 (M): N 118.000 118.000 117.333 0.667 RESID 150 (M): HA 4.360 4.360 4.496 -0.136 RESID 150 (M): C 176.300 176.300 175.848 0.452 RESID 150 (M): CA 56.000 56.000 55.143 0.857 RESID 150 (M): CB 32.800 32.800 34.195 -1.395 RESID 150 (M): H 7.760 7.760 7.409 0.351 RESID 151 (L): N 121.200 121.200 123.540 -2.340 RESID 151 (L): HA 4.270 4.270 4.192 0.078 RESID 151 (L): C 177.100 177.100 177.025 0.075 RESID 151 (L): CA 55.400 55.400 57.569 -2.169 RESID 151 (L): CB 42.300 42.300 42.366 -0.066 RESID 151 (L): H 7.690 7.690 8.785 -1.095 RESID 152 (R): N 121.800 121.800 114.437 7.363 RESID 152 (R): HA 4.240 4.240 4.206 0.034 RESID 152 (R): C 176.000 176.000 176.131 -0.131 RESID 152 (R): CA 56.200 56.200 56.544 -0.344 RESID 152 (R): CB 30.900 30.900 29.594 1.306 RESID 152 (R): H 8.120 8.120 8.184 -0.064 RESID 153 (R): N 123.100 123.100 121.204 1.896 RESID 153 (R): HA 4.360 4.360 4.514 -0.154 RESID 153 (R): C 174.900 174.900 174.305 0.595 RESID 153 (R): CA 56.000 56.000 56.117 -0.117 RESID 153 (R): CB 31.000 31.000 31.524 -0.524 RESID 153 (R): H 8.380 8.380 7.506 0.874 N HA C CA CB H RESID 3 (N): 1.130 -0.089 1.214 1.284 0.677 -0.745 RESID 4 (L): -1.742 0.002 -0.193 -0.305 0.197 0.084 RESID 5 (K): 2.593 -0.120 0.167 1.434 0.385 -0.611 RESID 6 (H): -1.157 -0.099 0.555 0.564 0.670 -0.102 RESID 7 (I): -1.115 -0.033 -0.996 0.415 0.755 -0.333 RESID 8 (I): 0.496 0.140 0.176 -0.207 1.016 -0.442 RESID 9 (T): 0.745 -0.062 -0.325 0.544 -0.097 0.660 RESID 10 (L): 0.417 -0.044 0.530 1.114 1.093 0.449 RESID 11 (G): 0.425 ----- -1.377 0.351 ----- 0.142 RESID 12 (Q): -0.024 -0.398 0.935 1.839 -0.577 0.649 RESID 13 (V): 0.198 0.063 0.614 -0.120 0.432 0.340 RESID 14 (I): 1.512 -0.310 -0.443 0.626 0.583 -0.045 RESID 15 (H): 0.604 -0.542 -0.827 2.233 -0.225 0.669 RESID 16 (K): -1.479 -0.032 0.440 0.409 0.303 -0.309 RESID 17 (R): -2.493 -0.058 2.153 -0.597 0.184 -0.498 RESID 18 (C): 3.082 -0.296 1.011 4.923 0.077 0.960 RESID 19 (E): -1.208 -0.226 -0.647 -0.296 0.574 0.111 RESID 20 (E): -0.689 -0.038 -0.560 -0.803 0.275 -0.384 RESID 21 (M): 1.371 0.057 1.010 0.142 0.804 -0.938 RESID 22 (K): -2.577 -0.367 -0.229 0.561 0.321 -0.029 RESID 23 (Y): -2.756 0.321 -1.329 -2.574 0.919 -0.346 RESID 24 (C): -5.939 -0.520 -1.164 1.550 0.568 -0.469 RESID 25 (K): -3.899 -0.328 1.286 1.235 0.827 -0.474 RESID 26 (K): 2.290 0.116 2.247 -0.159 -0.750 2.141 RESID 27 (Q): 1.062 -0.384 1.833 -0.053 2.953 1.812 RESID 28 (C): 0.685 0.652 -0.339 2.625 -1.494 0.393 RESID 29 (R): -1.866 -0.018 0.460 0.288 0.061 -0.105 RESID 30 (R): 0.451 -0.204 -0.280 -0.847 -0.912 0.385 RESID 31 (L): -0.595 0.336 0.234 0.509 -0.245 -0.097 RESID 32 (G): 0.105 ----- -0.155 1.317 ----- 0.060 RESID 33 (H): -2.117 0.061 1.403 -0.273 0.432 0.440 RESID 34 (R): 3.149 -0.110 1.037 0.046 0.354 0.029 RESID 35 (V): -2.156 -0.109 -0.097 1.299 -0.087 0.831 RESID 36 (L): -1.119 0.177 0.474 0.095 0.432 -0.825 RESID 37 (G): -0.160 ----- 0.440 -0.045 ----- 0.178 RESID 38 (L): 0.678 -0.180 -1.222 0.237 -0.730 0.254 RESID 39 (I): -8.160 0.252 0.958 -1.253 0.467 -0.130 RESID 40 (K): 0.913 0.316 ----- 0.499 -0.034 -0.861 RESID 41 (P): ----- 0.124 -0.670 -0.215 0.167 ----- RESID 42 (L): -4.059 0.095 -0.081 -0.760 -0.718 -0.503 RESID 43 (E): 0.572 -0.040 0.263 -0.192 0.807 0.100 RESID 44 (M): 0.472 0.034 0.301 -0.309 -0.225 -0.104 RESID 45 (L): 1.409 -0.145 -1.477 -1.474 -0.861 -0.200 RESID 46 (Q): 0.045 -0.145 -0.986 -0.364 1.314 -0.678 RESID 47 (D): -0.905 0.054 -0.637 -1.094 0.006 0.099 RESID 48 (Q): 2.575 -0.091 -0.091 0.215 -0.054 0.297 RESID 49 (G): -1.173 ----- -0.046 1.294 ----- 0.424 RESID 50 (K): -0.864 0.162 -1.056 -0.219 -0.235 -0.246 RESID 51 (R): 1.740 0.336 0.274 -1.340 0.658 -0.133 RESID 52 (S): 4.152 0.022 1.205 -0.242 -0.262 -0.118 RESID 53 (V): -2.335 -0.173 ----- 1.825 0.141 -0.136 RESID 54 (P): ----- -0.108 0.845 -0.721 0.110 ----- RESID 55 (S): 1.410 -0.290 -0.113 1.335 -1.175 0.872 RESID 56 (E): 1.158 0.050 0.887 -0.063 -0.415 0.084 RESID 57 (K): 1.983 -0.045 1.194 0.406 0.541 0.031 RESID 58 (L): 1.418 0.011 -0.191 0.252 -0.891 0.644 RESID 59 (T): 4.357 -0.249 0.251 0.667 0.047 0.460 RESID 60 (T): 0.844 -0.029 0.376 0.307 -0.297 0.846 RESID 61 (A): 0.307 0.056 0.501 0.360 0.523 0.317 RESID 62 (M): 0.658 -0.131 -0.461 -0.155 0.263 0.255 RESID 63 (N): 0.860 0.048 1.174 -0.441 -0.616 -0.513 RESID 64 (R): 2.407 0.094 0.541 0.079 0.703 0.284 RESID 65 (F): 0.827 0.172 -0.597 1.096 0.443 -0.297 RESID 66 (K): 0.148 -0.128 -1.229 1.081 0.181 -0.250 RESID 67 (A): -1.953 -0.236 1.067 0.484 -0.519 -0.425 RESID 68 (A): 0.456 0.139 0.145 0.370 -0.622 -0.429 RESID 69 (L): -0.460 -0.004 0.643 -0.635 -0.222 -0.208 RESID 70 (E): 1.385 0.155 1.511 0.285 0.456 0.827 RESID 71 (E): 1.618 0.019 1.128 0.508 0.395 0.718 RESID 72 (A): 0.922 -0.079 -1.512 0.264 -0.873 0.663 RESID 73 (N): -1.565 0.098 -0.416 0.199 0.753 -0.241 RESID 74 (G): -2.879 ----- 0.743 0.051 ----- -0.444 RESID 75 (E): 1.136 0.160 -0.899 -0.559 0.304 -0.414 RESID 76 (I): 1.352 -0.060 1.459 0.556 -0.141 -0.050 RESID 77 (E): 0.581 -0.083 0.943 0.688 -0.607 -0.144 RESID 78 (K): 2.457 -0.163 1.217 1.574 -0.107 -0.648 RESID 79 (F): -0.359 0.051 -1.479 1.376 -1.705 0.747 RESID 80 (S): -0.999 0.080 -0.624 0.892 -0.425 0.301 RESID 81 (N): 0.750 0.217 ----- -1.296 1.030 -0.733 RESID 82 (R): 0.006 0.246 0.411 -0.284 0.003 0.128 RESID 83 (S): 1.821 -0.298 0.584 0.706 -0.552 -0.172 RESID 84 (N): 1.679 -0.135 2.441 0.427 -1.278 -0.313 RESID 85 (I): 0.257 -0.475 -0.082 2.170 -0.060 -0.019 RESID 86 (C): 0.171 0.369 0.731 -0.158 -0.487 0.177 RESID 87 (R): 0.709 -0.058 -0.302 -0.275 0.294 -0.137 RESID 88 (F): 0.385 -0.222 0.247 1.214 1.181 0.289 RESID 89 (L): -2.555 0.632 0.037 -0.077 1.045 0.651 RESID 90 (T): -0.721 -0.150 -1.289 -0.052 0.205 0.102 RESID 91 (A): 0.345 0.019 -0.064 0.273 0.633 -0.547 RESID 92 (S): -0.006 -0.078 ----- -1.422 2.827 -0.451 RESID 93 (Q): 4.167 0.028 0.531 -1.389 -0.323 0.448 RESID 94 (D): 1.428 -0.340 ----- 0.059 -0.174 -1.017 RESID 95 (K): -1.718 ----- ----- ----- ----- -0.588 RESID 96 (I): ----- -0.180 -0.133 1.199 -2.432 ----- RESID 97 (L): 2.692 -0.348 0.169 -0.520 1.034 -0.135 RESID 98 (F): 4.501 0.117 0.048 1.777 -0.258 0.758 RESID 99 (K): -4.286 -0.007 1.168 1.040 0.833 -0.601 RESID 100 (D): -1.681 0.148 0.100 0.263 0.521 -0.175 RESID 101 (V): 3.087 0.093 -0.812 -1.220 0.482 0.312 RESID 102 (N): 3.485 -0.217 0.627 -0.312 -0.353 0.724 RESID 103 (R): 1.016 -0.028 -0.228 -0.305 -0.787 -0.175 RESID 104 (K): -1.150 -0.085 0.447 0.784 -0.368 -0.308 RESID 105 (L): -2.778 -0.189 -0.077 0.399 0.521 -0.166 RESID 106 (S): -2.769 -0.536 0.933 -0.625 -0.161 0.060 RESID 107 (D): 0.077 0.069 1.132 0.533 -0.321 0.825 RESID 108 (V): 0.589 0.282 0.653 -0.939 0.535 1.143 RESID 109 (W): 0.380 0.350 -0.078 0.270 0.242 0.949 RESID 110 (K): 0.933 -0.081 -1.116 0.709 0.146 0.335 RESID 111 (E): -1.444 -0.103 -0.219 0.631 0.363 -0.732 RESID 112 (L): -2.702 -0.431 -0.120 0.609 0.060 0.148 RESID 113 (S): -2.160 -0.342 0.172 0.191 -0.314 0.401 RESID 114 (L): 0.095 -0.056 1.442 0.993 1.273 -0.302 RESID 115 (L): -0.703 0.125 0.343 0.518 1.206 0.229 RESID 116 (L): -1.202 0.043 -0.047 -0.568 -0.282 0.295 RESID 117 (Q): 2.267 0.155 -0.275 -0.046 0.109 0.014 RESID 118 (V): -1.945 0.028 0.310 -0.184 1.256 0.162 RESID 119 (E): -0.156 0.250 -1.114 -0.479 1.055 0.607 RESID 120 (Q): -3.423 0.108 -1.599 -1.059 -1.357 -0.677 RESID 121 (R): -1.414 -0.047 -0.059 -0.610 0.191 -0.417 RESID 122 (M): 2.415 -0.196 ----- 0.191 2.241 0.294 RESID 123 (P): ----- 0.091 0.360 -0.464 -0.358 ----- RESID 124 (V): -2.443 -0.316 0.614 0.532 -0.958 -0.083 RESID 125 (S): 2.589 -0.097 ----- 0.634 -0.374 0.201 RESID 126 (P): ----- 0.094 0.069 -0.562 1.889 ----- RESID 127 (I): -0.975 0.179 -0.297 -2.832 1.990 -0.916 RESID 128 (S): 5.093 0.261 1.327 -0.774 1.284 -0.378 RESID 129 (Q): 5.741 -0.360 0.471 1.225 -0.740 0.175 RESID 130 (G): 0.798 ----- 0.574 -0.315 ----- -0.274 RESID 131 (A): 1.646 1.149 1.393 1.879 0.685 -0.263 RESID 132 (S): -1.196 0.170 -0.158 0.517 1.361 0.451 RESID 133 (W): -0.233 0.152 0.216 -0.746 2.083 1.064 RESID 134 (A): -0.580 0.312 0.556 0.596 0.268 0.051 RESID 135 (Q): 1.157 0.043 0.312 0.076 -0.103 -0.118 RESID 136 (E): 1.116 -0.307 -1.136 -0.060 0.262 -0.348 RESID 137 (D): -2.158 0.139 -0.502 -0.631 -0.193 -0.046 RESID 138 (Q): -1.235 -0.187 0.207 0.395 0.351 -0.085 RESID 139 (Q): -0.715 0.103 0.075 0.007 -0.053 -0.102 RESID 140 (D): 3.498 -0.584 0.073 1.030 0.130 0.662 RESID 141 (A): -3.079 0.076 1.784 0.137 0.808 0.967 RESID 142 (D): 0.992 0.131 -0.162 -0.575 0.536 -0.924 RESID 143 (E): 1.608 -0.156 1.458 0.733 -0.068 0.173 RESID 144 (D): -0.122 0.223 1.022 0.157 0.586 0.828 RESID 145 (R): 3.299 0.029 -0.648 0.097 -0.118 0.455 RESID 146 (R): 0.312 -0.071 0.112 0.971 0.177 -0.136 RESID 147 (A): -3.217 0.043 0.192 -0.792 0.504 -0.162 RESID 148 (F): 1.107 0.188 -0.284 0.664 1.210 -0.321 RESID 149 (Q): 0.735 0.308 0.954 0.548 -1.223 0.179 RESID 150 (M): 0.667 -0.136 0.452 0.857 -1.395 0.351 RESID 151 (L): -2.340 0.078 0.075 -2.169 -0.066 -1.095 RESID 152 (R): 7.363 0.034 -0.131 -0.344 1.306 -0.064 RESID 153 (R): 1.896 -0.154 0.595 -0.117 -0.524 0.874 DATA CS_STAT_INFO N RMS: 2.176 ppm Count: 147 Average Difference: -0.143 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 157 Average Difference: 0.012 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 144 Average Difference: -0.198 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 151 Average Difference: -0.203 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 145 Average Difference: -0.173 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 147 Average Difference: -0.045 +/- 0.538 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.000 120.000 120.548 -0.548 RESID 2 (E): HA 3.980 3.980 4.065 -0.085 RESID 2 (E): C 178.400 178.400 177.724 0.676 RESID 2 (E): CA 59.400 59.400 59.723 -0.323 RESID 2 (E): CB 29.200 29.200 29.197 0.003 RESID 2 (E): H 8.140 8.140 8.893 -0.753 RESID 3 (N): N 117.300 117.300 115.128 2.172 RESID 3 (N): HA 4.640 4.640 4.659 -0.019 RESID 3 (N): C 177.900 177.900 176.560 1.340 RESID 3 (N): CA 55.800 55.800 54.734 1.066 RESID 3 (N): CB 39.000 39.000 38.151 0.849 RESID 3 (N): H 7.960 7.960 8.657 -0.697 RESID 4 (L): N 119.700 119.700 122.474 -2.774 RESID 4 (L): HA 4.030 4.030 3.992 0.038 RESID 4 (L): C 177.900 177.900 178.399 -0.499 RESID 4 (L): CA 58.400 58.400 58.629 -0.229 RESID 4 (L): CB 42.000 42.000 41.826 0.174 RESID 4 (L): H 8.450 8.450 8.134 0.316 RESID 5 (K): N 118.200 118.200 116.544 1.656 RESID 5 (K): HA 3.940 3.940 4.051 -0.111 RESID 5 (K): C 179.200 179.200 179.509 -0.309 RESID 5 (K): CA 60.000 60.000 58.457 1.543 RESID 5 (K): CB 31.900 31.900 31.541 0.359 RESID 5 (K): H 7.940 7.940 7.854 0.086 RESID 6 (H): N 118.400 118.400 119.818 -1.418 RESID 6 (H): HA 4.420 4.420 4.489 -0.069 RESID 6 (H): C 178.200 178.200 177.618 0.582 RESID 6 (H): CA 59.100 59.100 59.322 -0.222 RESID 6 (H): CB 30.900 30.900 30.441 0.459 RESID 6 (H): H 7.710 7.710 7.803 -0.093 RESID 7 (I): N 120.300 120.300 121.235 -0.935 RESID 7 (I): HA 3.440 3.440 3.511 -0.071 RESID 7 (I): C 176.500 176.500 177.427 -0.927 RESID 7 (I): CA 66.000 66.000 65.553 0.447 RESID 7 (I): CB 38.700 38.700 37.998 0.702 RESID 7 (I): H 7.950 7.950 8.407 -0.457 RESID 8 (I): N 120.200 120.200 119.609 0.591 RESID 8 (I): HA 3.580 3.580 3.433 0.147 RESID 8 (I): C 178.000 178.000 177.799 0.201 RESID 8 (I): CA 65.800 65.800 66.050 -0.250 RESID 8 (I): CB 38.600 38.600 37.568 1.032 RESID 8 (I): H 8.450 8.450 8.836 -0.386 RESID 9 (T): N 115.400 115.400 114.583 0.817 RESID 9 (T): HA 3.880 3.880 3.916 -0.036 RESID 9 (T): C 176.300 176.300 176.576 -0.276 RESID 9 (T): CA 66.900 66.900 66.290 0.611 RESID 9 (T): CB 68.800 68.800 68.826 -0.026 RESID 9 (T): H 8.120 8.120 7.422 0.698 RESID 10 (L): N 122.100 122.100 121.649 0.451 RESID 10 (L): HA 4.050 4.050 4.072 -0.022 RESID 10 (L): C 178.800 178.800 178.259 0.541 RESID 10 (L): CA 57.900 57.900 56.813 1.087 RESID 10 (L): CB 42.300 42.300 41.225 1.075 RESID 10 (L): H 7.950 7.950 7.443 0.507 RESID 11 (G): N 105.800 105.800 105.184 0.616 RESID 11 (G): C 174.700 174.700 176.244 -1.544 RESID 11 (G): CA 47.500 47.500 47.129 0.371 RESID 11 (G): H 8.660 8.660 8.547 0.113 RESID 12 (Q): N 119.600 119.600 120.022 -0.422 RESID 12 (Q): HA 3.990 3.990 4.330 -0.340 RESID 12 (Q): C 179.600 179.600 178.673 0.927 RESID 12 (Q): CA 59.300 59.300 57.529 1.771 RESID 12 (Q): CB 27.900 27.900 28.439 -0.539 RESID 12 (Q): H 8.050 8.050 7.465 0.585 RESID 13 (V): N 122.600 122.600 122.036 0.564 RESID 13 (V): HA 3.670 3.670 3.575 0.095 RESID 13 (V): C 178.500 178.500 177.638 0.862 RESID 13 (V): CA 66.700 66.700 66.872 -0.172 RESID 13 (V): CB 31.900 31.900 31.674 0.226 RESID 13 (V): H 8.300 8.300 7.821 0.479 RESID 14 (I): N 121.000 121.000 119.048 1.952 RESID 14 (I): HA 3.470 3.470 3.732 -0.262 RESID 14 (I): C 177.700 177.700 178.162 -0.462 RESID 14 (I): CA 65.800 65.800 65.087 0.714 RESID 14 (I): CB 38.400 38.400 37.856 0.544 RESID 14 (I): H 8.480 8.480 8.536 -0.056 RESID 15 (H): N 118.900 118.900 118.270 0.630 RESID 15 (H): HA 3.900 3.900 4.407 -0.507 RESID 15 (H): C 176.200 176.200 177.052 -0.852 RESID 15 (H): CA 61.300 61.300 59.056 2.244 RESID 15 (H): CB 30.000 30.000 30.227 -0.227 RESID 15 (H): H 8.250 8.250 7.575 0.675 RESID 16 (K): N 118.500 118.500 119.950 -1.450 RESID 16 (K): HA 3.670 3.670 3.679 -0.009 RESID 16 (K): C 179.200 179.200 178.877 0.323 RESID 16 (K): CA 59.500 59.500 59.147 0.353 RESID 16 (K): CB 32.500 32.500 32.123 0.377 RESID 16 (K): H 7.820 7.820 8.185 -0.365 RESID 17 (R): N 117.600 117.600 118.835 -1.235 RESID 17 (R): HA 3.960 3.960 4.026 -0.066 RESID 17 (R): C 180.600 180.600 177.346 3.254 RESID 17 (R): CA 59.200 59.200 59.064 0.136 RESID 17 (R): CB 30.500 30.500 30.169 0.331 RESID 17 (R): H 8.330 8.330 8.667 -0.337 RESID 18 (C): N 118.100 118.100 114.794 3.306 RESID 18 (C): HA 3.890 3.890 4.273 -0.383 RESID 18 (C): C 177.300 177.300 177.734 -0.434 RESID 18 (C): CA 65.900 65.900 60.078 5.822 RESID 18 (C): CB 27.600 27.600 28.389 -0.788 RESID 18 (C): H 8.550 8.550 7.489 1.062 RESID 19 (E): N 117.900 117.900 120.475 -2.575 RESID 19 (E): HA 3.810 3.810 4.057 -0.247 RESID 19 (E): C 177.100 177.100 177.471 -0.371 RESID 19 (E): CA 58.300 58.300 58.975 -0.675 RESID 19 (E): CB 30.000 30.000 29.729 0.271 RESID 19 (E): H 7.540 7.540 7.776 -0.236 RESID 20 (E): N 115.400 115.400 113.566 1.834 RESID 20 (E): HA 4.220 4.220 4.348 -0.128 RESID 20 (E): C 177.100 177.100 176.781 0.319 RESID 20 (E): CA 55.900 55.900 55.428 0.472 RESID 20 (E): CB 30.600 30.600 29.525 1.075 RESID 20 (E): H 7.190 7.190 7.571 -0.381 RESID 21 (M): N 120.500 120.500 119.603 0.897 RESID 21 (M): HA 4.260 4.260 4.274 -0.014 RESID 21 (M): C 177.800 177.800 176.163 1.637 RESID 21 (M): CA 56.400 56.400 55.343 1.057 RESID 21 (M): CB 33.300 33.300 32.740 0.560 RESID 21 (M): H 6.940 6.940 7.356 -0.416 RESID 22 (K): N 120.500 120.500 123.884 -3.384 RESID 22 (K): HA 3.950 3.950 4.229 -0.279 RESID 22 (K): C 175.400 175.400 175.880 -0.480 RESID 22 (K): CA 57.000 57.000 56.846 0.154 RESID 22 (K): CB 33.600 33.600 33.006 0.594 RESID 22 (K): H 8.760 8.760 8.825 -0.065 RESID 23 (Y): N 115.500 115.500 116.290 -0.790 RESID 23 (Y): HA 4.910 4.910 4.578 0.332 RESID 23 (Y): C 173.700 173.700 174.650 -0.950 RESID 23 (Y): CA 55.000 55.000 57.027 -2.027 RESID 23 (Y): CB 41.900 41.900 41.706 0.194 RESID 23 (Y): H 7.260 7.260 7.538 -0.278 RESID 24 (C): N 113.600 113.600 114.722 -1.122 RESID 24 (C): HA 3.700 3.700 4.046 -0.346 RESID 24 (C): C 174.700 174.700 175.447 -0.747 RESID 24 (C): CA 60.400 60.400 59.493 0.907 RESID 24 (C): CB 26.100 26.100 27.463 -1.363 RESID 24 (C): H 8.720 8.720 9.050 -0.330 RESID 25 (K): N 115.800 115.800 120.305 -4.505 RESID 25 (K): HA 3.580 3.580 3.924 -0.344 RESID 25 (K): C 179.800 179.800 178.328 1.472 RESID 25 (K): CA 60.700 60.700 59.221 1.479 RESID 25 (K): CB 33.300 33.300 32.042 1.258 RESID 25 (K): H 8.050 8.050 8.525 -0.475 RESID 26 (K): N 121.000 121.000 119.575 1.425 RESID 26 (K): HA 3.990 3.990 3.916 0.074 RESID 26 (K): C 181.300 181.300 179.349 1.951 RESID 26 (K): CA 59.000 59.000 60.134 -1.134 RESID 26 (K): CB 30.400 30.400 31.799 -1.399 RESID 26 (K): H 10.600 10.600 8.389 2.211 RESID 27 (Q): N 120.500 120.500 118.633 1.867 RESID 27 (Q): HA 3.970 3.970 4.369 -0.399 RESID 27 (Q): C 180.200 180.200 178.406 1.794 RESID 27 (Q): CA 59.300 59.300 59.256 0.044 RESID 27 (Q): CB 32.100 32.100 29.117 2.983 RESID 27 (Q): H 9.890 9.890 7.851 2.039 RESID 28 (C): N 118.800 118.800 118.862 -0.062 RESID 28 (C): HA 4.210 4.210 3.756 0.454 RESID 28 (C): C 176.200 176.200 176.784 -0.584 RESID 28 (C): CA 64.300 64.300 64.422 -0.122 RESID 28 (C): CB 26.800 26.800 27.318 -0.518 RESID 28 (C): H 8.550 8.550 8.781 -0.231 RESID 29 (R): N 119.300 119.300 118.812 0.488 RESID 29 (R): HA 3.870 3.870 3.957 -0.087 RESID 29 (R): C 178.900 178.900 178.935 -0.035 RESID 29 (R): CA 59.300 59.300 59.705 -0.405 RESID 29 (R): CB 29.200 29.200 29.776 -0.576 RESID 29 (R): H 8.700 8.700 8.499 0.201 RESID 30 (R): N 119.700 119.700 119.100 0.600 RESID 30 (R): HA 3.890 3.890 4.072 -0.182 RESID 30 (R): C 178.000 178.000 178.487 -0.487 RESID 30 (R): CA 58.200 58.200 58.900 -0.700 RESID 30 (R): CB 29.100 29.100 29.575 -0.475 RESID 30 (R): H 7.810 7.810 7.517 0.293 RESID 31 (L): N 120.600 120.600 120.702 -0.102 RESID 31 (L): HA 4.040 4.040 3.511 0.529 RESID 31 (L): C 178.400 178.400 178.084 0.316 RESID 31 (L): CA 58.300 58.300 57.768 0.532 RESID 31 (L): CB 40.200 40.200 40.243 -0.043 RESID 31 (L): H 7.310 7.310 8.019 -0.709 RESID 32 (G): N 105.200 105.200 105.527 -0.327 RESID 32 (G): C 175.600 175.600 175.815 -0.215 RESID 32 (G): CA 48.400 48.400 47.217 1.183 RESID 32 (G): H 7.960 7.960 8.157 -0.197 RESID 33 (H): N 120.500 120.500 122.469 -1.969 RESID 33 (H): HA 4.230 4.230 4.207 0.023 RESID 33 (H): C 179.400 179.400 178.039 1.361 RESID 33 (H): CA 59.600 59.600 60.128 -0.528 RESID 33 (H): CB 30.600 30.600 30.125 0.475 RESID 33 (H): H 8.340 8.340 8.564 -0.224 RESID 34 (R): N 121.900 121.900 118.852 3.048 RESID 34 (R): HA 3.870 3.870 4.041 -0.171 RESID 34 (R): C 179.600 179.600 178.435 1.165 RESID 34 (R): CA 59.500 59.500 59.180 0.320 RESID 34 (R): CB 30.100 30.100 29.861 0.239 RESID 34 (R): H 8.680 8.680 8.486 0.194 RESID 35 (V): N 118.500 118.500 120.770 -2.270 RESID 35 (V): HA 3.410 3.410 3.480 -0.070 RESID 35 (V): C 177.600 177.600 178.321 -0.721 RESID 35 (V): CA 67.800 67.800 66.484 1.316 RESID 35 (V): CB 31.300 31.300 31.401 -0.101 RESID 35 (V): H 8.500 8.500 8.027 0.473 RESID 36 (L): N 118.300 118.300 119.929 -1.629 RESID 36 (L): HA 3.900 3.900 3.733 0.167 RESID 36 (L): C 179.600 179.600 178.711 0.889 RESID 36 (L): CA 58.000 58.000 57.787 0.213 RESID 36 (L): CB 41.400 41.400 40.924 0.476 RESID 36 (L): H 7.890 7.890 8.721 -0.831 RESID 37 (G): N 104.900 104.900 105.891 -0.991 RESID 37 (G): C 175.700 175.700 175.413 0.287 RESID 37 (G): CA 46.700 46.700 46.926 -0.226 RESID 37 (G): H 7.760 7.760 7.506 0.254 RESID 38 (L): N 120.500 120.500 119.529 0.971 RESID 38 (L): HA 3.590 3.590 3.772 -0.182 RESID 38 (L): C 176.900 176.900 178.173 -1.273 RESID 38 (L): CA 56.500 56.500 55.967 0.533 RESID 38 (L): CB 41.600 41.600 42.309 -0.709 RESID 38 (L): H 7.720 7.720 7.479 0.241 RESID 39 (I): N 108.700 108.700 116.772 -8.072 RESID 39 (I): HA 4.190 4.190 4.004 0.186 RESID 39 (I): C 178.100 178.100 177.113 0.987 RESID 39 (I): CA 62.700 62.700 63.587 -0.886 RESID 39 (I): CB 38.500 38.500 37.920 0.580 RESID 39 (I): H 7.540 7.540 7.446 0.094 RESID 40 (K): N 122.800 122.800 122.399 0.401 RESID 40 (K): HA 4.430 4.430 4.255 0.175 RESID 40 (K): CA 60.700 60.700 59.599 1.101 RESID 40 (K): CB 29.400 29.400 29.438 -0.038 RESID 40 (K): H 7.600 7.600 8.400 -0.800 RESID 41 (P): HA 4.430 4.430 4.390 0.040 RESID 41 (P): C 178.700 178.700 179.098 -0.398 RESID 41 (P): CA 65.500 65.500 65.324 0.176 RESID 41 (P): CB 31.600 31.600 31.527 0.073 RESID 42 (L): N 114.400 114.400 119.042 -4.642 RESID 42 (L): HA 4.060 4.060 3.993 0.067 RESID 42 (L): C 178.800 178.800 178.888 -0.088 RESID 42 (L): CA 57.100 57.100 57.805 -0.705 RESID 42 (L): CB 40.300 40.300 41.086 -0.786 RESID 42 (L): H 7.200 7.200 7.779 -0.579 RESID 43 (E): N 119.200 119.200 118.700 0.500 RESID 43 (E): HA 3.920 3.920 3.957 -0.037 RESID 43 (E): C 179.100 179.100 178.598 0.502 RESID 43 (E): CA 59.500 59.500 59.344 0.156 RESID 43 (E): CB 30.100 30.100 29.377 0.723 RESID 43 (E): H 8.120 8.120 8.026 0.094 RESID 44 (M): N 116.500 116.500 115.030 1.470 RESID 44 (M): HA 4.310 4.310 4.315 -0.005 RESID 44 (M): C 177.900 177.900 177.249 0.651 RESID 44 (M): CA 57.600 57.600 57.262 0.338 RESID 44 (M): CB 32.500 32.500 33.119 -0.619 RESID 44 (M): H 7.600 7.600 7.552 0.048 RESID 45 (L): N 119.900 119.900 117.869 2.031 RESID 45 (L): HA 4.150 4.150 4.313 -0.163 RESID 45 (L): C 178.000 178.000 178.733 -0.733 RESID 45 (L): CA 56.600 56.600 57.535 -0.935 RESID 45 (L): CB 42.000 42.000 43.028 -1.028 RESID 45 (L): H 7.620 7.620 7.815 -0.195 RESID 46 (Q): N 118.300 118.300 118.210 0.090 RESID 46 (Q): HA 4.020 4.020 4.171 -0.151 RESID 46 (Q): C 176.500 176.500 178.494 -1.994 RESID 46 (Q): CA 57.700 57.700 57.885 -0.185 RESID 46 (Q): CB 29.500 29.500 27.941 1.559 RESID 46 (Q): H 7.950 7.950 8.642 -0.692 RESID 47 (D): N 119.000 119.000 120.718 -1.718 RESID 47 (D): HA 4.570 4.570 4.293 0.277 RESID 47 (D): C 176.900 176.900 178.351 -1.451 RESID 47 (D): CA 55.300 55.300 56.853 -1.553 RESID 47 (D): CB 41.300 41.300 40.648 0.652 RESID 47 (D): H 7.890 7.890 7.950 -0.060 RESID 48 (Q): N 119.500 119.500 116.181 3.319 RESID 48 (Q): HA 4.230 4.230 4.114 0.117 RESID 48 (Q): C 177.200 177.200 177.596 -0.396 RESID 48 (Q): CA 56.700 56.700 56.800 -0.100 RESID 48 (Q): CB 29.300 29.300 28.604 0.696 RESID 48 (Q): H 8.080 8.080 8.021 0.059 RESID 49 (G): N 108.100 108.100 109.173 -1.073 RESID 49 (G): C 174.300 174.300 174.906 -0.606 RESID 49 (G): CA 46.000 46.000 46.007 -0.007 RESID 49 (G): H 8.270 8.270 7.975 0.295 RESID 50 (K): N 120.200 120.200 118.004 2.196 RESID 50 (K): HA 4.320 4.320 4.212 0.108 RESID 50 (K): C 176.400 176.400 176.861 -0.461 RESID 50 (K): CA 56.500 56.500 56.804 -0.304 RESID 50 (K): CB 32.900 32.900 33.694 -0.794 RESID 50 (K): H 8.130 8.130 8.049 0.081 RESID 51 (R): N 121.300 121.300 118.794 2.506 RESID 51 (R): HA 4.460 4.460 4.464 -0.004 RESID 51 (R): C 176.100 176.100 173.918 2.182 RESID 51 (R): CA 56.000 56.000 56.323 -0.323 RESID 51 (R): CB 31.200 31.200 32.016 -0.816 RESID 51 (R): H 8.260 8.260 7.824 0.436 RESID 52 (S): N 116.900 116.900 118.390 -1.490 RESID 52 (S): HA 4.550 4.550 4.696 -0.146 RESID 52 (S): C 173.900 173.900 173.130 0.770 RESID 52 (S): CA 57.800 57.800 57.907 -0.107 RESID 52 (S): CB 64.300 64.300 64.864 -0.563 RESID 52 (S): H 8.150 8.150 8.558 -0.408 RESID 53 (V): N 124.300 124.300 125.072 -0.772 RESID 53 (V): HA 4.290 4.290 4.125 0.165 RESID 53 (V): CA 60.400 60.400 60.574 -0.174 RESID 53 (V): CB 32.500 32.500 32.593 -0.093 RESID 53 (V): H 8.420 8.420 8.408 0.012 RESID 54 (P): HA 4.490 4.490 4.535 -0.045 RESID 54 (P): C 176.600 176.600 176.298 0.302 RESID 54 (P): CA 62.500 62.500 62.868 -0.368 RESID 54 (P): CB 32.600 32.600 30.095 2.505 RESID 55 (S): N 119.500 119.500 117.903 1.597 RESID 55 (S): HA 4.370 4.370 4.277 0.093 RESID 55 (S): C 175.500 175.500 175.938 -0.438 RESID 55 (S): CA 58.200 58.200 59.275 -1.075 RESID 55 (S): CB 64.200 64.200 64.696 -0.496 RESID 55 (S): H 8.970 8.970 8.381 0.589 RESID 56 (E): N 123.000 123.000 123.250 -0.250 RESID 56 (E): HA 4.140 4.140 4.050 0.090 RESID 56 (E): C 179.300 179.300 178.738 0.562 RESID 56 (E): CA 59.700 59.700 59.890 -0.190 RESID 56 (E): CB 29.200 29.200 29.709 -0.509 RESID 56 (E): H 9.030 9.030 9.007 0.023 RESID 57 (K): N 118.900 118.900 118.176 0.724 RESID 57 (K): HA 4.000 4.000 4.023 -0.023 RESID 57 (K): C 179.400 179.400 178.080 1.320 RESID 57 (K): CA 59.600 59.600 59.294 0.305 RESID 57 (K): CB 32.700 32.700 32.034 0.666 RESID 57 (K): H 8.150 8.150 8.503 -0.353 RESID 58 (L): N 122.800 122.800 120.613 2.187 RESID 58 (L): HA 4.100 4.100 4.099 0.001 RESID 58 (L): C 178.200 178.200 178.365 -0.165 RESID 58 (L): CA 58.300 58.300 58.014 0.286 RESID 58 (L): CB 40.500 40.500 41.313 -0.813 RESID 58 (L): H 8.420 8.420 7.800 0.620 RESID 59 (T): N 117.800 117.800 113.393 4.407 RESID 59 (T): HA 3.730 3.730 3.994 -0.264 RESID 59 (T): C 176.800 176.800 176.467 0.333 RESID 59 (T): CA 67.500 67.500 66.907 0.593 RESID 59 (T): CB 68.400 68.400 68.391 0.009 RESID 59 (T): H 8.600 8.600 8.357 0.243 RESID 60 (T): N 118.300 118.300 117.441 0.859 RESID 60 (T): HA 3.980 3.980 4.010 -0.030 RESID 60 (T): C 176.400 176.400 175.868 0.532 RESID 60 (T): CA 66.900 66.900 66.828 0.072 RESID 60 (T): CB 68.400 68.400 68.738 -0.338 RESID 60 (T): H 8.390 8.390 7.662 0.728 RESID 61 (A): N 124.900 124.900 124.348 0.552 RESID 61 (A): HA 4.120 4.120 4.193 -0.073 RESID 61 (A): C 180.000 180.000 179.632 0.368 RESID 61 (A): CA 55.800 55.800 55.286 0.514 RESID 61 (A): CB 18.800 18.800 18.223 0.577 RESID 61 (A): H 8.090 8.090 7.767 0.323 RESID 62 (M): N 118.300 118.300 117.692 0.608 RESID 62 (M): HA 4.110 4.110 4.233 -0.123 RESID 62 (M): C 178.300 178.300 178.724 -0.424 RESID 62 (M): CA 59.600 59.600 59.752 -0.152 RESID 62 (M): CB 32.500 32.500 32.232 0.268 RESID 62 (M): H 8.820 8.820 8.706 0.114 RESID 63 (N): N 119.500 119.500 118.566 0.934 RESID 63 (N): HA 4.580 4.580 4.500 0.080 RESID 63 (N): C 179.000 179.000 177.828 1.172 RESID 63 (N): CA 56.300 56.300 56.826 -0.526 RESID 63 (N): CB 37.700 37.700 38.374 -0.674 RESID 63 (N): H 8.320 8.320 8.767 -0.447 RESID 64 (R): N 122.500 122.500 120.320 2.180 RESID 64 (R): HA 4.190 4.190 4.168 0.022 RESID 64 (R): C 179.300 179.300 179.073 0.227 RESID 64 (R): CA 59.700 59.700 59.193 0.507 RESID 64 (R): CB 30.700 30.700 29.976 0.724 RESID 64 (R): H 8.560 8.560 8.045 0.515 RESID 65 (F): N 123.100 123.100 122.430 0.670 RESID 65 (F): HA 4.470 4.470 4.304 0.166 RESID 65 (F): C 176.400 176.400 176.956 -0.556 RESID 65 (F): CA 60.600 60.600 59.517 1.083 RESID 65 (F): CB 39.400 39.400 38.946 0.454 RESID 65 (F): H 8.560 8.560 8.807 -0.247 RESID 66 (K): N 119.800 119.800 119.695 0.105 RESID 66 (K): HA 3.620 3.620 3.793 -0.173 RESID 66 (K): C 177.600 177.600 178.867 -1.267 RESID 66 (K): CA 60.700 60.700 59.678 1.022 RESID 66 (K): CB 32.500 32.500 32.297 0.203 RESID 66 (K): H 8.610 8.610 8.889 -0.279 RESID 67 (A): N 119.000 119.000 121.291 -2.291 RESID 67 (A): HA 4.230 4.230 4.142 0.088 RESID 67 (A): C 180.400 180.400 179.294 1.106 RESID 67 (A): CA 55.000 55.000 54.739 0.261 RESID 67 (A): CB 18.000 18.000 18.578 -0.578 RESID 67 (A): H 8.000 8.000 8.298 -0.298 RESID 68 (A): N 122.200 122.200 121.888 0.312 RESID 68 (A): HA 4.190 4.190 4.094 0.096 RESID 68 (A): C 179.800 179.800 179.818 -0.018 RESID 68 (A): CA 55.200 55.200 54.862 0.338 RESID 68 (A): CB 17.800 17.800 18.316 -0.516 RESID 68 (A): H 7.950 7.950 8.372 -0.422 RESID 69 (L): N 118.900 118.900 119.417 -0.517 RESID 69 (L): HA 3.850 3.850 3.843 0.007 RESID 69 (L): C 179.200 179.200 179.019 0.181 RESID 69 (L): CA 57.500 57.500 58.248 -0.748 RESID 69 (L): CB 41.400 41.400 41.536 -0.136 RESID 69 (L): H 8.020 8.020 8.499 -0.479 RESID 70 (E): N 120.500 120.500 118.363 2.137 RESID 70 (E): HA 3.940 3.940 3.876 0.064 RESID 70 (E): C 180.500 180.500 178.959 1.541 RESID 70 (E): CA 59.900 59.900 60.107 -0.207 RESID 70 (E): CB 29.200 29.200 29.083 0.117 RESID 70 (E): H 8.590 8.590 7.789 0.801 RESID 71 (E): N 122.200 122.200 118.482 3.718 RESID 71 (E): HA 4.070 4.070 4.109 -0.039 RESID 71 (E): C 179.600 179.600 178.756 0.844 RESID 71 (E): CA 59.400 59.400 59.079 0.321 RESID 71 (E): CB 29.400 29.400 28.481 0.919 RESID 71 (E): H 8.300 8.300 7.594 0.706 RESID 72 (A): N 122.800 122.800 122.986 -0.186 RESID 72 (A): HA 3.890 3.890 4.054 -0.164 RESID 72 (A): C 178.500 178.500 179.976 -1.476 RESID 72 (A): CA 55.700 55.700 55.133 0.567 RESID 72 (A): CB 17.200 17.200 18.070 -0.870 RESID 72 (A): H 8.330 8.330 7.815 0.515 RESID 73 (N): N 115.700 115.700 117.563 -1.863 RESID 73 (N): HA 4.450 4.450 4.348 0.102 RESID 73 (N): C 177.600 177.600 177.976 -0.376 RESID 73 (N): CA 56.300 56.300 56.098 0.202 RESID 73 (N): CB 38.900 38.900 38.127 0.773 RESID 73 (N): H 8.460 8.460 8.686 -0.226 RESID 74 (G): N 105.500 105.500 107.989 -2.489 RESID 74 (G): C 177.100 177.100 176.378 0.722 RESID 74 (G): CA 47.000 47.000 46.947 0.053 RESID 74 (G): H 8.070 8.070 8.618 -0.548 RESID 75 (E): N 123.500 123.500 122.550 0.950 RESID 75 (E): HA 4.110 4.110 3.932 0.178 RESID 75 (E): C 178.500 178.500 179.293 -0.793 RESID 75 (E): CA 58.700 58.700 59.222 -0.522 RESID 75 (E): CB 29.900 29.900 29.662 0.238 RESID 75 (E): H 8.110 8.110 8.285 -0.175 RESID 76 (I): N 120.300 120.300 119.115 1.185 RESID 76 (I): HA 3.820 3.820 3.958 -0.138 RESID 76 (I): C 178.300 178.300 177.076 1.224 RESID 76 (I): CA 65.500 65.500 64.888 0.612 RESID 76 (I): CB 37.900 37.900 38.234 -0.334 RESID 76 (I): H 8.330 8.330 8.338 -0.008 RESID 77 (E): N 119.400 119.400 118.974 0.426 RESID 77 (E): HA 3.920 3.920 4.007 -0.087 RESID 77 (E): C 180.200 180.200 179.072 1.128 RESID 77 (E): CA 59.700 59.700 58.942 0.758 RESID 77 (E): CB 29.300 29.300 29.873 -0.573 RESID 77 (E): H 7.860 7.860 8.102 -0.242 RESID 78 (K): N 121.600 121.600 119.243 2.357 RESID 78 (K): HA 3.900 3.900 4.055 -0.155 RESID 78 (K): C 179.200 179.200 178.202 0.998 RESID 78 (K): CA 59.900 59.900 58.167 1.732 RESID 78 (K): CB 32.300 32.300 32.377 -0.076 RESID 78 (K): H 7.760 7.760 8.131 -0.371 RESID 79 (F): N 115.900 115.900 116.489 -0.589 RESID 79 (F): HA 4.680 4.680 4.676 0.004 RESID 79 (F): C 174.100 174.100 175.600 -1.500 RESID 79 (F): CA 58.200 58.200 56.542 1.658 RESID 79 (F): CB 36.900 36.900 38.138 -1.238 RESID 79 (F): H 8.170 8.170 7.382 0.788 RESID 80 (S): N 113.300 113.300 114.623 -1.323 RESID 80 (S): HA 4.500 4.500 4.389 0.111 RESID 80 (S): C 173.700 173.700 174.363 -0.663 RESID 80 (S): CA 60.500 60.500 59.694 0.806 RESID 80 (S): CB 63.400 63.400 63.770 -0.370 RESID 80 (S): H 7.700 7.700 7.468 0.232 RESID 81 (N): N 119.500 119.500 119.118 0.382 RESID 81 (N): HA 4.970 4.970 4.758 0.212 RESID 81 (N): CA 52.100 52.100 52.839 -0.739 RESID 81 (N): CB 40.300 40.300 39.258 1.042 RESID 81 (N): H 7.290 7.290 7.898 -0.608 RESID 82 (R): N 127.400 127.400 125.183 2.217 RESID 82 (R): HA 3.590 3.590 3.027 0.563 RESID 82 (R): C 177.700 177.700 177.537 0.163 RESID 82 (R): CA 59.800 59.800 59.149 0.651 RESID 82 (R): CB 30.100 30.100 29.092 1.008 RESID 82 (R): H 9.050 9.050 8.639 0.411 RESID 83 (S): N 114.600 114.600 114.277 0.323 RESID 83 (S): HA 3.930 3.930 4.197 -0.267 RESID 83 (S): C 177.100 177.100 176.705 0.395 RESID 83 (S): CA 62.200 62.200 61.279 0.921 RESID 83 (S): CB 62.000 62.000 62.447 -0.447 RESID 83 (S): H 8.390 8.390 8.415 -0.025 RESID 84 (N): N 119.700 119.700 120.105 -0.405 RESID 84 (N): HA 4.600 4.600 4.643 -0.043 RESID 84 (N): C 179.100 179.100 177.999 1.101 RESID 84 (N): CA 55.400 55.400 55.838 -0.438 RESID 84 (N): CB 37.600 37.600 38.554 -0.954 RESID 84 (N): H 7.980 7.980 7.647 0.333 RESID 85 (I): N 122.100 122.100 121.839 0.261 RESID 85 (I): HA 3.820 3.820 4.002 -0.182 RESID 85 (I): C 176.900 176.900 177.743 -0.843 RESID 85 (I): CA 64.700 64.700 65.290 -0.590 RESID 85 (I): CB 37.400 37.400 37.033 0.367 RESID 85 (I): H 7.760 7.760 7.900 -0.140 RESID 86 (C): N 119.200 119.200 117.042 2.158 RESID 86 (C): HA 3.940 3.940 3.459 0.481 RESID 86 (C): C 177.400 177.400 176.940 0.460 RESID 86 (C): CA 63.800 63.800 63.730 0.070 RESID 86 (C): CB 26.900 26.900 26.887 0.013 RESID 86 (C): H 8.330 8.330 8.158 0.172 RESID 87 (R): N 119.200 119.200 119.621 -0.421 RESID 87 (R): HA 4.020 4.020 4.213 -0.193 RESID 87 (R): C 178.500 178.500 178.717 -0.217 RESID 87 (R): CA 59.500 59.500 58.560 0.940 RESID 87 (R): CB 30.300 30.300 29.995 0.305 RESID 87 (R): H 7.900 7.900 7.355 0.545 RESID 88 (F): N 120.300 120.300 121.423 -1.123 RESID 88 (F): HA 4.220 4.220 4.419 -0.199 RESID 88 (F): C 177.200 177.200 177.802 -0.602 RESID 88 (F): CA 61.500 61.500 60.794 0.706 RESID 88 (F): CB 39.800 39.800 38.591 1.209 RESID 88 (F): H 7.760 7.760 8.550 -0.790 RESID 89 (L): N 117.900 117.900 119.580 -1.680 RESID 89 (L): HA 3.640 3.640 3.275 0.365 RESID 89 (L): C 178.700 178.700 178.678 0.022 RESID 89 (L): CA 57.400 57.400 57.179 0.221 RESID 89 (L): CB 41.600 41.600 40.949 0.651 RESID 89 (L): H 8.590 8.590 7.749 0.841 RESID 90 (T): N 112.000 112.000 111.587 0.413 RESID 90 (T): HA 3.980 3.980 4.346 -0.366 RESID 90 (T): C 174.900 174.900 176.518 -1.618 RESID 90 (T): CA 65.200 65.200 64.727 0.473 RESID 90 (T): CB 69.300 69.300 69.428 -0.128 RESID 90 (T): H 7.690 7.690 7.540 0.150 RESID 91 (A): N 122.400 122.400 122.347 0.053 RESID 91 (A): HA 4.270 4.270 4.414 -0.144 RESID 91 (A): C 177.500 177.500 177.200 0.300 RESID 91 (A): CA 53.000 53.000 52.354 0.646 RESID 91 (A): CB 20.000 20.000 19.334 0.666 RESID 91 (A): H 7.220 7.220 8.078 -0.858 RESID 92 (S): N 112.900 112.900 112.566 0.334 RESID 92 (S): HA 4.130 4.130 4.355 -0.225 RESID 92 (S): CA 57.600 57.600 58.515 -0.915 RESID 92 (S): CB 64.000 64.000 62.099 1.901 RESID 92 (S): H 7.510 7.510 7.868 -0.358 RESID 93 (Q): N 125.700 125.700 121.756 3.944 RESID 93 (Q): HA 4.200 4.200 4.184 0.016 RESID 93 (Q): C 176.700 176.700 176.577 0.123 RESID 93 (Q): CA 57.700 57.700 58.685 -0.986 RESID 93 (Q): CB 29.000 29.000 29.483 -0.483 RESID 93 (Q): H 8.710 8.710 8.337 0.373 RESID 94 (D): N 116.400 116.400 114.955 1.445 RESID 94 (D): HA 4.560 4.560 4.768 -0.208 RESID 94 (D): CA 54.000 54.000 54.102 -0.102 RESID 94 (D): CB 41.700 41.700 42.035 -0.335 RESID 94 (D): H 7.800 7.800 8.562 -0.762 RESID 95 (K): N 114.300 114.300 117.436 -3.136 RESID 95 (K): H 8.290 8.290 8.676 -0.386 RESID 96 (I): HA 4.320 4.320 4.460 -0.140 RESID 96 (I): C 177.000 177.000 176.470 0.530 RESID 96 (I): CA 60.800 60.800 59.983 0.817 RESID 96 (I): CB 38.100 38.100 41.493 -3.393 RESID 97 (L): N 131.100 131.100 127.355 3.745 RESID 97 (L): HA 3.120 3.120 3.076 0.044 RESID 97 (L): C 177.200 177.200 176.313 0.887 RESID 97 (L): CA 58.000 58.000 57.698 0.302 RESID 97 (L): CB 42.900 42.900 42.017 0.883 RESID 97 (L): H 8.620 8.620 8.934 -0.314 RESID 98 (F): N 113.600 113.600 109.929 3.671 RESID 98 (F): HA 5.100 5.100 5.201 -0.101 RESID 98 (F): C 175.400 175.400 175.011 0.389 RESID 98 (F): CA 55.700 55.700 54.177 1.523 RESID 98 (F): CB 37.600 37.600 37.962 -0.361 RESID 98 (F): H 8.450 8.450 7.745 0.705 RESID 99 (K): N 119.500 119.500 124.162 -4.662 RESID 99 (K): HA 3.880 3.880 4.049 -0.169 RESID 99 (K): C 178.900 178.900 177.896 1.004 RESID 99 (K): CA 61.100 61.100 60.215 0.885 RESID 99 (K): CB 33.500 33.500 32.403 1.097 RESID 99 (K): H 6.790 6.790 7.327 -0.537 RESID 100 (D): N 117.800 117.800 118.586 -0.786 RESID 100 (D): HA 4.610 4.610 4.401 0.209 RESID 100 (D): C 179.000 179.000 178.554 0.446 RESID 100 (D): CA 57.800 57.800 57.630 0.170 RESID 100 (D): CB 40.400 40.400 40.044 0.356 RESID 100 (D): H 8.520 8.520 8.729 -0.209 RESID 101 (V): N 122.600 122.600 118.777 3.823 RESID 101 (V): HA 3.860 3.860 3.919 -0.059 RESID 101 (V): C 177.100 177.100 177.795 -0.695 RESID 101 (V): CA 65.700 65.700 66.186 -0.486 RESID 101 (V): CB 32.300 32.300 32.125 0.175 RESID 101 (V): H 8.210 8.210 7.741 0.469 RESID 102 (N): N 121.000 121.000 118.288 2.712 RESID 102 (N): HA 4.560 4.560 4.904 -0.344 RESID 102 (N): C 178.500 178.500 177.974 0.526 RESID 102 (N): CA 56.200 56.200 56.410 -0.210 RESID 102 (N): CB 37.900 37.900 37.928 -0.028 RESID 102 (N): H 9.060 9.060 8.835 0.225 RESID 103 (R): N 120.700 120.700 119.074 1.626 RESID 103 (R): HA 4.160 4.160 4.247 -0.087 RESID 103 (R): C 177.900 177.900 177.806 0.094 RESID 103 (R): CA 59.100 59.100 58.981 0.119 RESID 103 (R): CB 29.900 29.900 30.561 -0.661 RESID 103 (R): H 7.640 7.640 8.481 -0.841 RESID 104 (K): N 119.700 119.700 120.779 -1.079 RESID 104 (K): HA 4.190 4.190 4.300 -0.110 RESID 104 (K): C 179.300 179.300 178.806 0.494 RESID 104 (K): CA 60.100 60.100 59.202 0.898 RESID 104 (K): CB 32.500 32.500 32.743 -0.243 RESID 104 (K): H 7.960 7.960 7.586 0.374 RESID 105 (L): N 118.200 118.200 121.434 -3.234 RESID 105 (L): HA 4.040 4.040 4.213 -0.173 RESID 105 (L): C 178.400 178.400 178.673 -0.273 RESID 105 (L): CA 58.500 58.500 58.208 0.292 RESID 105 (L): CB 42.500 42.500 42.072 0.428 RESID 105 (L): H 8.990 8.990 9.054 -0.064 RESID 106 (S): N 111.700 111.700 114.631 -2.931 RESID 106 (S): HA 3.870 3.870 4.424 -0.554 RESID 106 (S): C 177.500 177.500 176.825 0.675 RESID 106 (S): CA 61.400 61.400 62.662 -1.262 RESID 106 (S): CB 62.600 62.600 62.773 -0.173 RESID 106 (S): H 7.980 7.980 7.845 0.135 RESID 107 (D): N 122.000 122.000 122.359 -0.359 RESID 107 (D): HA 4.440 4.440 4.389 0.051 RESID 107 (D): C 179.700 179.700 178.739 0.961 RESID 107 (D): CA 57.900 57.900 57.706 0.194 RESID 107 (D): CB 40.600 40.600 40.660 -0.060 RESID 107 (D): H 8.500 8.500 7.694 0.806 RESID 108 (V): N 119.200 119.200 119.350 -0.150 RESID 108 (V): HA 4.010 4.010 3.691 0.319 RESID 108 (V): C 178.400 178.400 177.432 0.968 RESID 108 (V): CA 65.600 65.600 66.249 -0.649 RESID 108 (V): CB 31.500 31.500 31.495 0.005 RESID 108 (V): H 8.830 8.830 7.715 1.115 RESID 109 (W): N 121.900 121.900 121.171 0.729 RESID 109 (W): HA 4.270 4.270 3.982 0.288 RESID 109 (W): C 178.000 178.000 177.933 0.067 RESID 109 (W): CA 60.100 60.100 59.638 0.462 RESID 109 (W): CB 29.700 29.700 29.653 0.047 RESID 109 (W): H 8.710 8.710 7.769 0.941 RESID 110 (K): N 119.500 119.500 118.174 1.326 RESID 110 (K): HA 3.630 3.630 3.805 -0.175 RESID 110 (K): C 178.000 178.000 179.305 -1.305 RESID 110 (K): CA 60.500 60.500 58.751 1.749 RESID 110 (K): CB 32.200 32.200 31.447 0.753 RESID 110 (K): H 8.010 8.010 7.708 0.302 RESID 111 (E): N 116.700 116.700 118.025 -1.325 RESID 111 (E): HA 4.010 4.010 4.145 -0.135 RESID 111 (E): C 178.400 178.400 178.692 -0.292 RESID 111 (E): CA 58.800 58.800 58.135 0.665 RESID 111 (E): CB 30.400 30.400 30.036 0.364 RESID 111 (E): H 7.000 7.000 7.677 -0.677 RESID 112 (L): N 119.000 119.000 121.345 -2.345 RESID 112 (L): HA 3.740 3.740 4.177 -0.437 RESID 112 (L): C 177.600 177.600 177.734 -0.134 RESID 112 (L): CA 57.800 57.800 57.128 0.672 RESID 112 (L): CB 42.200 42.200 41.998 0.202 RESID 112 (L): H 8.380 8.380 8.223 0.157 RESID 113 (S): N 113.100 113.100 114.945 -1.845 RESID 113 (S): HA 3.190 3.190 3.536 -0.346 RESID 113 (S): C 176.300 176.300 175.998 0.302 RESID 113 (S): CA 61.600 61.600 61.201 0.399 RESID 113 (S): CB 61.800 61.800 62.034 -0.234 RESID 113 (S): H 8.490 8.490 8.019 0.471 RESID 114 (L): N 121.500 121.500 121.253 0.247 RESID 114 (L): HA 4.020 4.020 4.051 -0.031 RESID 114 (L): C 179.100 179.100 177.408 1.692 RESID 114 (L): CA 58.000 58.000 57.170 0.830 RESID 114 (L): CB 41.800 41.800 40.665 1.135 RESID 114 (L): H 6.810 6.810 7.107 -0.297 RESID 115 (L): N 118.200 118.200 118.441 -0.241 RESID 115 (L): HA 4.060 4.060 3.988 0.072 RESID 115 (L): C 179.600 179.600 179.074 0.526 RESID 115 (L): CA 57.700 57.700 56.929 0.771 RESID 115 (L): CB 43.100 43.100 41.883 1.217 RESID 115 (L): H 7.270 7.270 7.162 0.108 RESID 116 (L): N 118.700 118.700 120.519 -1.819 RESID 116 (L): HA 3.850 3.850 3.823 0.027 RESID 116 (L): C 179.300 179.300 179.388 -0.088 RESID 116 (L): CA 57.600 57.600 58.172 -0.573 RESID 116 (L): CB 41.400 41.400 41.650 -0.250 RESID 116 (L): H 8.440 8.440 8.029 0.411 RESID 117 (Q): N 119.500 119.500 117.209 2.291 RESID 117 (Q): HA 4.340 4.340 4.216 0.124 RESID 117 (Q): C 178.200 178.200 178.553 -0.353 RESID 117 (Q): CA 58.800 58.800 58.921 -0.121 RESID 117 (Q): CB 28.800 28.800 28.681 0.119 RESID 117 (Q): H 8.030 8.030 8.083 -0.053 RESID 118 (V): N 117.600 117.600 118.909 -1.309 RESID 118 (V): HA 3.840 3.840 3.749 0.091 RESID 118 (V): C 177.900 177.900 176.947 0.953 RESID 118 (V): CA 65.400 65.400 65.123 0.277 RESID 118 (V): CB 32.900 32.900 31.858 1.042 RESID 118 (V): H 8.110 8.110 7.589 0.521 RESID 119 (E): N 116.900 116.900 116.138 0.762 RESID 119 (E): HA 4.310 4.310 4.098 0.212 RESID 119 (E): C 177.700 177.700 178.645 -0.945 RESID 119 (E): CA 58.400 58.400 58.426 -0.026 RESID 119 (E): CB 30.700 30.700 29.939 0.761 RESID 119 (E): H 8.620 8.620 8.131 0.489 RESID 120 (Q): N 113.300 113.300 116.856 -3.556 RESID 120 (Q): HA 4.450 4.450 4.387 0.063 RESID 120 (Q): C 174.700 174.700 176.731 -2.031 RESID 120 (Q): CA 54.500 54.500 55.792 -1.292 RESID 120 (Q): CB 28.600 28.600 29.965 -1.365 RESID 120 (Q): H 7.350 7.350 8.065 -0.715 RESID 121 (R): N 114.800 114.800 115.062 -0.262 RESID 121 (R): HA 4.120 4.120 4.120 0.000 RESID 121 (R): C 175.600 175.600 175.494 0.106 RESID 121 (R): CA 56.600 56.600 57.026 -0.426 RESID 121 (R): CB 27.700 27.700 28.117 -0.417 RESID 121 (R): H 7.410 7.410 8.001 -0.591 RESID 122 (M): N 120.300 120.300 117.671 2.629 RESID 122 (M): HA 4.600 4.600 4.853 -0.253 RESID 122 (M): CA 53.700 53.700 53.560 0.140 RESID 122 (M): CB 34.700 34.700 32.829 1.871 RESID 122 (M): H 7.760 7.760 7.547 0.213 RESID 123 (P): HA 4.480 4.480 4.513 -0.033 RESID 123 (P): C 176.300 176.300 175.995 0.305 RESID 123 (P): CA 62.800 62.800 63.177 -0.377 RESID 123 (P): CB 31.300 31.300 31.596 -0.296 RESID 124 (V): N 120.000 120.000 122.771 -2.771 RESID 124 (V): HA 4.080 4.080 4.328 -0.248 RESID 124 (V): C 175.800 175.800 175.194 0.606 RESID 124 (V): CA 61.700 61.700 60.936 0.764 RESID 124 (V): CB 33.100 33.100 34.154 -1.054 RESID 124 (V): H 8.080 8.080 8.136 -0.056 RESID 125 (S): N 121.200 121.200 119.064 2.136 RESID 125 (S): HA 4.800 4.800 4.915 -0.115 RESID 125 (S): CA 56.200 56.200 55.836 0.364 RESID 125 (S): CB 63.700 63.700 63.108 0.593 RESID 125 (S): H 8.380 8.380 8.519 -0.139 RESID 126 (P): HA 4.480 4.480 4.357 0.123 RESID 126 (P): C 177.100 177.100 176.790 0.310 RESID 126 (P): CA 63.400 63.400 63.847 -0.447 RESID 126 (P): CB 31.900 31.900 29.990 1.910 RESID 127 (I): N 119.900 119.900 120.045 -0.145 RESID 127 (I): HA 4.140 4.140 3.972 0.168 RESID 127 (I): C 176.300 176.300 176.396 -0.096 RESID 127 (I): CA 61.300 61.300 64.437 -3.137 RESID 127 (I): CB 38.800 38.800 37.078 1.722 RESID 127 (I): H 8.050 8.050 9.004 -0.954 RESID 128 (S): N 119.000 119.000 113.191 5.809 RESID 128 (S): HA 4.400 4.400 4.178 0.222 RESID 128 (S): C 174.600 174.600 173.612 0.988 RESID 128 (S): CA 58.300 58.300 59.305 -1.005 RESID 128 (S): CB 63.600 63.600 62.053 1.547 RESID 128 (S): H 8.230 8.230 8.670 -0.440 RESID 129 (Q): N 122.600 122.600 115.631 6.969 RESID 129 (Q): HA 4.230 4.230 4.581 -0.351 RESID 129 (Q): C 176.200 176.200 176.095 0.105 RESID 129 (Q): CA 56.300 56.300 55.241 1.059 RESID 129 (Q): CB 29.100 29.100 29.889 -0.788 RESID 129 (Q): H 8.340 8.340 8.233 0.107 RESID 130 (G): N 109.200 109.200 108.475 0.725 RESID 130 (G): C 175.100 175.100 174.556 0.544 RESID 130 (G): CA 45.200 45.200 45.497 -0.297 RESID 130 (G): H 8.150 8.150 8.415 -0.265 RESID 131 (A): N 124.700 124.700 124.331 0.369 RESID 131 (A): HA 4.230 4.230 3.006 1.224 RESID 131 (A): C 178.700 178.700 177.358 1.342 RESID 131 (A): CA 53.800 53.800 51.714 2.086 RESID 131 (A): CB 18.900 18.900 18.254 0.646 RESID 131 (A): H 8.070 8.070 8.390 -0.320 RESID 132 (S): N 113.200 113.200 114.768 -1.568 RESID 132 (S): HA 4.580 4.580 4.381 0.199 RESID 132 (S): C 175.700 175.700 174.962 0.738 RESID 132 (S): CA 58.500 58.500 58.869 -0.369 RESID 132 (S): CB 63.800 63.800 62.180 1.620 RESID 132 (S): H 8.340 8.340 8.192 0.148 RESID 133 (W): N 122.800 122.800 122.417 0.383 RESID 133 (W): HA 4.530 4.530 4.346 0.184 RESID 133 (W): C 178.200 178.200 178.065 0.135 RESID 133 (W): CA 58.900 58.900 59.233 -0.333 RESID 133 (W): CB 29.200 29.200 27.094 2.106 RESID 133 (W): H 8.380 8.380 7.247 1.133 RESID 134 (A): N 120.600 120.600 120.524 0.076 RESID 134 (A): HA 4.250 4.250 3.868 0.382 RESID 134 (A): C 180.700 180.700 179.223 1.477 RESID 134 (A): CA 55.700 55.700 55.356 0.344 RESID 134 (A): CB 18.000 18.000 17.743 0.257 RESID 134 (A): H 8.420 8.420 8.255 0.165 RESID 135 (Q): N 118.900 118.900 118.622 0.278 RESID 135 (Q): HA 4.100 4.100 3.974 0.126 RESID 135 (Q): C 179.200 179.200 178.434 0.766 RESID 135 (Q): CA 59.000 59.000 58.934 0.066 RESID 135 (Q): CB 28.500 28.500 27.962 0.537 RESID 135 (Q): H 7.860 7.860 8.408 -0.548 RESID 136 (E): N 120.900 120.900 118.898 2.002 RESID 136 (E): HA 3.820 3.820 4.188 -0.368 RESID 136 (E): C 177.800 177.800 178.940 -1.140 RESID 136 (E): CA 59.000 59.000 58.940 0.060 RESID 136 (E): CB 30.000 30.000 29.448 0.552 RESID 136 (E): H 7.720 7.720 8.465 -0.745 RESID 137 (D): N 118.200 118.200 121.235 -3.035 RESID 137 (D): HA 4.460 4.460 4.365 0.095 RESID 137 (D): C 178.100 178.100 178.403 -0.303 RESID 137 (D): CA 57.200 57.200 58.067 -0.867 RESID 137 (D): CB 40.100 40.100 40.492 -0.392 RESID 137 (D): H 8.800 8.800 8.517 0.283 RESID 138 (Q): N 116.900 116.900 118.905 -2.005 RESID 138 (Q): HA 3.880 3.880 4.062 -0.182 RESID 138 (Q): C 178.400 178.400 178.276 0.124 RESID 138 (Q): CA 58.900 58.900 58.601 0.299 RESID 138 (Q): CB 28.700 28.700 28.153 0.547 RESID 138 (Q): H 7.510 7.510 8.442 -0.932 RESID 139 (Q): N 119.500 119.500 119.435 0.065 RESID 139 (Q): HA 4.110 4.110 4.052 0.058 RESID 139 (Q): C 178.900 178.900 178.700 0.200 RESID 139 (Q): CA 58.900 58.900 59.186 -0.286 RESID 139 (Q): CB 28.600 28.600 28.523 0.077 RESID 139 (Q): H 7.520 7.520 7.607 -0.087 RESID 140 (D): N 121.700 121.700 119.147 2.553 RESID 140 (D): HA 4.020 4.020 4.595 -0.575 RESID 140 (D): C 177.700 177.700 178.038 -0.338 RESID 140 (D): CA 57.300 57.300 56.672 0.628 RESID 140 (D): CB 40.700 40.700 41.117 -0.417 RESID 140 (D): H 9.130 9.130 8.227 0.903 RESID 141 (A): N 121.000 121.000 124.362 -3.362 RESID 141 (A): HA 4.250 4.250 4.167 0.083 RESID 141 (A): C 180.800 180.800 178.880 1.920 RESID 141 (A): CA 55.400 55.400 55.340 0.061 RESID 141 (A): CB 19.500 19.500 18.528 0.972 RESID 141 (A): H 8.720 8.720 8.095 0.625 RESID 142 (D): N 119.100 119.100 118.237 0.863 RESID 142 (D): HA 4.430 4.430 4.329 0.101 RESID 142 (D): C 178.600 178.600 178.531 0.069 RESID 142 (D): CA 57.600 57.600 57.310 0.290 RESID 142 (D): CB 41.300 41.300 40.520 0.780 RESID 142 (D): H 7.850 7.850 8.592 -0.742 RESID 143 (E): N 119.500 119.500 118.203 1.297 RESID 143 (E): HA 4.030 4.030 4.169 -0.139 RESID 143 (E): C 180.100 180.100 178.692 1.408 RESID 143 (E): CA 59.700 59.700 58.877 0.823 RESID 143 (E): CB 29.600 29.600 29.859 -0.259 RESID 143 (E): H 7.860 7.860 7.695 0.165 RESID 144 (D): N 121.000 121.000 120.611 0.389 RESID 144 (D): HA 4.650 4.650 4.373 0.277 RESID 144 (D): C 179.500 179.500 178.506 0.994 RESID 144 (D): CA 57.500 57.500 57.533 -0.033 RESID 144 (D): CB 41.100 41.100 40.813 0.286 RESID 144 (D): H 8.840 8.840 8.303 0.537 RESID 145 (R): N 121.400 121.400 118.114 3.286 RESID 145 (R): HA 4.130 4.130 4.395 -0.265 RESID 145 (R): C 178.700 178.700 178.899 -0.199 RESID 145 (R): CA 59.500 59.500 59.345 0.155 RESID 145 (R): CB 29.600 29.600 29.912 -0.312 RESID 145 (R): H 8.510 8.510 8.255 0.255 RESID 146 (R): N 119.400 119.400 119.169 0.231 RESID 146 (R): HA 4.110 4.110 4.139 -0.029 RESID 146 (R): C 178.400 178.400 178.414 -0.014 RESID 146 (R): CA 59.400 59.400 58.660 0.740 RESID 146 (R): CB 30.200 30.200 29.751 0.449 RESID 146 (R): H 7.680 7.680 7.956 -0.276 RESID 147 (A): N 120.300 120.300 122.933 -2.633 RESID 147 (A): HA 4.310 4.310 4.167 0.143 RESID 147 (A): C 179.500 179.500 178.357 1.143 RESID 147 (A): CA 54.100 54.100 55.055 -0.955 RESID 147 (A): CB 19.100 19.100 18.765 0.335 RESID 147 (A): H 7.840 7.840 8.057 -0.217 RESID 148 (F): N 119.900 119.900 115.263 4.637 RESID 148 (F): HA 4.390 4.390 4.550 -0.160 RESID 148 (F): C 176.900 176.900 176.696 0.204 RESID 148 (F): CA 60.500 60.500 57.998 2.502 RESID 148 (F): CB 39.700 39.700 38.645 1.055 RESID 148 (F): H 8.210 8.210 7.827 0.383 RESID 149 (Q): N 118.500 118.500 118.554 -0.054 RESID 149 (Q): HA 4.130 4.130 3.445 0.685 RESID 149 (Q): C 176.400 176.400 176.779 -0.379 RESID 149 (Q): CA 56.900 56.900 58.244 -1.344 RESID 149 (Q): CB 28.900 28.900 29.348 -0.448 RESID 149 (Q): H 7.960 7.960 7.806 0.154 RESID 150 (M): N 118.000 118.000 110.069 7.931 RESID 150 (M): HA 4.360 4.360 4.656 -0.296 RESID 150 (M): C 176.300 176.300 175.569 0.731 RESID 150 (M): CA 56.000 56.000 55.030 0.970 RESID 150 (M): CB 32.800 32.800 34.378 -1.578 RESID 150 (M): H 7.760 7.760 7.389 0.371 RESID 151 (L): N 121.200 121.200 124.122 -2.922 RESID 151 (L): HA 4.270 4.270 4.579 -0.309 RESID 151 (L): C 177.100 177.100 175.659 1.441 RESID 151 (L): CA 55.400 55.400 54.081 1.319 RESID 151 (L): CB 42.300 42.300 41.649 0.651 RESID 151 (L): H 7.690 7.690 7.519 0.171 RESID 152 (R): N 121.800 121.800 122.003 -0.203 RESID 152 (R): HA 4.240 4.240 4.345 -0.105 RESID 152 (R): C 176.000 176.000 176.062 -0.062 RESID 152 (R): CA 56.200 56.200 56.656 -0.456 RESID 152 (R): CB 30.900 30.900 28.755 2.145 RESID 152 (R): H 8.120 8.120 8.523 -0.403 RESID 153 (R): N 123.100 123.100 121.730 1.370 RESID 153 (R): HA 4.360 4.360 4.498 -0.138 RESID 153 (R): C 174.900 174.900 176.595 -1.695 RESID 153 (R): CA 56.000 56.000 55.990 0.010 RESID 153 (R): CB 31.000 31.000 31.174 -0.174 RESID 153 (R): H 8.380 8.380 8.175 0.205 N HA C CA CB H RESID 3 (N): 2.172 -0.019 1.340 1.066 0.849 -0.697 RESID 4 (L): -2.774 0.038 -0.499 -0.229 0.174 0.316 RESID 5 (K): 1.656 -0.111 -0.309 1.543 0.359 0.086 RESID 6 (H): -1.418 -0.069 0.582 -0.222 0.459 -0.093 RESID 7 (I): -0.935 -0.071 -0.927 0.447 0.702 -0.457 RESID 8 (I): 0.591 0.147 0.201 -0.250 1.032 -0.386 RESID 9 (T): 0.817 -0.036 -0.276 0.611 -0.026 0.698 RESID 10 (L): 0.451 -0.022 0.541 1.087 1.075 0.507 RESID 11 (G): 0.616 ----- -1.544 0.371 ----- 0.113 RESID 12 (Q): -0.422 -0.340 0.927 1.771 -0.539 0.585 RESID 13 (V): 0.564 0.095 0.862 -0.172 0.226 0.479 RESID 14 (I): 1.952 -0.262 -0.462 0.714 0.544 -0.056 RESID 15 (H): 0.630 -0.507 -0.852 2.244 -0.227 0.675 RESID 16 (K): -1.450 -0.009 0.323 0.353 0.377 -0.365 RESID 17 (R): -1.235 -0.066 3.254 0.136 0.331 -0.337 RESID 18 (C): 3.306 -0.383 -0.434 5.822 -0.788 1.062 RESID 19 (E): -2.575 -0.247 -0.371 -0.675 0.271 -0.236 RESID 20 (E): 1.834 -0.128 0.319 0.472 1.075 -0.381 RESID 21 (M): 0.897 -0.014 1.637 1.057 0.560 -0.416 RESID 22 (K): -3.384 -0.279 -0.480 0.154 0.594 -0.065 RESID 23 (Y): -0.790 0.332 -0.950 -2.027 0.194 -0.278 RESID 24 (C): -1.122 -0.346 -0.747 0.907 -1.363 -0.330 RESID 25 (K): -4.505 -0.344 1.472 1.479 1.258 -0.475 RESID 26 (K): 1.425 0.074 1.951 -1.134 -1.399 2.211 RESID 27 (Q): 1.867 -0.399 1.794 0.044 2.983 2.039 RESID 28 (C): -0.062 0.454 -0.584 -0.122 -0.518 -0.231 RESID 29 (R): 0.488 -0.087 -0.035 -0.405 -0.576 0.201 RESID 30 (R): 0.600 -0.182 -0.487 -0.700 -0.475 0.293 RESID 31 (L): -0.102 0.529 0.316 0.532 -0.043 -0.709 RESID 32 (G): -0.327 ----- -0.215 1.183 ----- -0.197 RESID 33 (H): -1.969 0.023 1.361 -0.528 0.475 -0.224 RESID 34 (R): 3.048 -0.171 1.165 0.320 0.239 0.194 RESID 35 (V): -2.270 -0.070 -0.721 1.316 -0.101 0.473 RESID 36 (L): -1.629 0.167 0.889 0.213 0.476 -0.831 RESID 37 (G): -0.991 ----- 0.287 -0.226 ----- 0.254 RESID 38 (L): 0.971 -0.182 -1.273 0.533 -0.709 0.241 RESID 39 (I): -8.072 0.186 0.987 -0.886 0.580 0.094 RESID 40 (K): 0.401 0.175 ----- 1.101 -0.038 -0.800 RESID 41 (P): ----- 0.040 -0.398 0.176 0.073 ----- RESID 42 (L): -4.642 0.067 -0.088 -0.705 -0.786 -0.579 RESID 43 (E): 0.500 -0.037 0.502 0.156 0.723 0.094 RESID 44 (M): 1.470 -0.005 0.651 0.338 -0.619 0.048 RESID 45 (L): 2.031 -0.163 -0.733 -0.935 -1.028 -0.195 RESID 46 (Q): 0.090 -0.151 -1.994 -0.185 1.559 -0.692 RESID 47 (D): -1.718 0.277 -1.451 -1.553 0.652 -0.060 RESID 48 (Q): 3.319 0.117 -0.396 -0.100 0.696 0.059 RESID 49 (G): -1.073 ----- -0.606 -0.007 ----- 0.295 RESID 50 (K): 2.196 0.108 -0.461 -0.304 -0.794 0.081 RESID 51 (R): 2.506 -0.004 2.182 -0.323 -0.816 0.436 RESID 52 (S): -1.490 -0.146 0.770 -0.107 -0.563 -0.408 RESID 53 (V): -0.772 0.165 ----- -0.174 -0.093 0.012 RESID 54 (P): ----- -0.045 0.302 -0.368 2.505 ----- RESID 55 (S): 1.597 0.093 -0.438 -1.075 -0.496 0.589 RESID 56 (E): -0.250 0.090 0.562 -0.190 -0.509 0.023 RESID 57 (K): 0.724 -0.023 1.320 0.305 0.666 -0.353 RESID 58 (L): 2.187 0.001 -0.165 0.286 -0.813 0.620 RESID 59 (T): 4.407 -0.264 0.333 0.593 0.009 0.243 RESID 60 (T): 0.859 -0.030 0.532 0.072 -0.338 0.728 RESID 61 (A): 0.552 -0.073 0.368 0.514 0.577 0.323 RESID 62 (M): 0.608 -0.123 -0.424 -0.152 0.268 0.114 RESID 63 (N): 0.934 0.080 1.172 -0.526 -0.674 -0.447 RESID 64 (R): 2.180 0.022 0.227 0.507 0.724 0.515 RESID 65 (F): 0.670 0.166 -0.556 1.083 0.454 -0.247 RESID 66 (K): 0.105 -0.173 -1.267 1.022 0.203 -0.279 RESID 67 (A): -2.291 0.088 1.106 0.261 -0.578 -0.298 RESID 68 (A): 0.312 0.096 -0.018 0.338 -0.516 -0.422 RESID 69 (L): -0.517 0.007 0.181 -0.748 -0.136 -0.479 RESID 70 (E): 2.137 0.064 1.541 -0.207 0.117 0.801 RESID 71 (E): 3.718 -0.039 0.844 0.321 0.919 0.706 RESID 72 (A): -0.186 -0.164 -1.476 0.567 -0.870 0.515 RESID 73 (N): -1.863 0.102 -0.376 0.202 0.773 -0.226 RESID 74 (G): -2.489 ----- 0.722 0.053 ----- -0.548 RESID 75 (E): 0.950 0.178 -0.793 -0.522 0.238 -0.175 RESID 76 (I): 1.185 -0.138 1.224 0.612 -0.334 -0.008 RESID 77 (E): 0.426 -0.087 1.128 0.758 -0.573 -0.242 RESID 78 (K): 2.357 -0.155 0.998 1.732 -0.076 -0.371 RESID 79 (F): -0.589 0.004 -1.500 1.658 -1.238 0.788 RESID 80 (S): -1.323 0.111 -0.663 0.806 -0.370 0.232 RESID 81 (N): 0.382 0.212 ----- -0.739 1.042 -0.608 RESID 82 (R): 2.217 0.563 0.163 0.651 1.008 0.411 RESID 83 (S): 0.323 -0.267 0.395 0.921 -0.447 -0.025 RESID 84 (N): -0.405 -0.043 1.101 -0.438 -0.954 0.333 RESID 85 (I): 0.261 -0.182 -0.843 -0.590 0.367 -0.140 RESID 86 (C): 2.158 0.481 0.460 0.070 0.013 0.172 RESID 87 (R): -0.421 -0.193 -0.217 0.940 0.305 0.545 RESID 88 (F): -1.123 -0.199 -0.602 0.706 1.209 -0.790 RESID 89 (L): -1.680 0.365 0.022 0.221 0.651 0.841 RESID 90 (T): 0.413 -0.366 -1.618 0.473 -0.128 0.150 RESID 91 (A): 0.053 -0.144 0.300 0.646 0.666 -0.858 RESID 92 (S): 0.334 -0.225 ----- -0.915 1.901 -0.358 RESID 93 (Q): 3.944 0.016 0.123 -0.986 -0.483 0.373 RESID 94 (D): 1.445 -0.208 ----- -0.102 -0.335 -0.762 RESID 95 (K): -3.136 ----- ----- ----- ----- -0.386 RESID 96 (I): ----- -0.140 0.530 0.817 -3.393 ----- RESID 97 (L): 3.745 0.044 0.887 0.302 0.883 -0.314 RESID 98 (F): 3.671 -0.101 0.389 1.523 -0.361 0.705 RESID 99 (K): -4.662 -0.169 1.004 0.885 1.097 -0.537 RESID 100 (D): -0.786 0.209 0.446 0.170 0.356 -0.209 RESID 101 (V): 3.823 -0.059 -0.695 -0.486 0.175 0.469 RESID 102 (N): 2.712 -0.344 0.526 -0.210 -0.028 0.225 RESID 103 (R): 1.626 -0.087 0.094 0.119 -0.661 -0.841 RESID 104 (K): -1.079 -0.110 0.494 0.898 -0.243 0.374 RESID 105 (L): -3.234 -0.173 -0.273 0.292 0.428 -0.064 RESID 106 (S): -2.931 -0.554 0.675 -1.262 -0.173 0.135 RESID 107 (D): -0.359 0.051 0.961 0.194 -0.060 0.806 RESID 108 (V): -0.150 0.319 0.968 -0.649 0.005 1.115 RESID 109 (W): 0.729 0.288 0.067 0.462 0.047 0.941 RESID 110 (K): 1.326 -0.175 -1.305 1.749 0.753 0.302 RESID 111 (E): -1.325 -0.135 -0.292 0.665 0.364 -0.677 RESID 112 (L): -2.345 -0.437 -0.134 0.672 0.202 0.157 RESID 113 (S): -1.845 -0.346 0.302 0.399 -0.234 0.471 RESID 114 (L): 0.247 -0.031 1.692 0.830 1.135 -0.297 RESID 115 (L): -0.241 0.072 0.526 0.771 1.217 0.108 RESID 116 (L): -1.819 0.027 -0.088 -0.573 -0.250 0.411 RESID 117 (Q): 2.291 0.124 -0.353 -0.121 0.119 -0.053 RESID 118 (V): -1.309 0.091 0.953 0.277 1.042 0.521 RESID 119 (E): 0.762 0.212 -0.945 -0.026 0.761 0.489 RESID 120 (Q): -3.556 0.063 -2.031 -1.292 -1.365 -0.715 RESID 121 (R): -0.262 0.000 0.106 -0.426 -0.417 -0.591 RESID 122 (M): 2.629 -0.253 ----- 0.140 1.871 0.213 RESID 123 (P): ----- -0.033 0.305 -0.377 -0.296 ----- RESID 124 (V): -2.771 -0.248 0.606 0.764 -1.054 -0.056 RESID 125 (S): 2.136 -0.115 ----- 0.364 0.593 -0.139 RESID 126 (P): ----- 0.123 0.310 -0.447 1.910 ----- RESID 127 (I): -0.145 0.168 -0.096 -3.137 1.722 -0.954 RESID 128 (S): 5.809 0.222 0.988 -1.005 1.547 -0.440 RESID 129 (Q): 6.969 -0.351 0.105 1.059 -0.788 0.107 RESID 130 (G): 0.725 ----- 0.544 -0.297 ----- -0.265 RESID 131 (A): 0.369 1.224 1.342 2.086 0.646 -0.320 RESID 132 (S): -1.568 0.199 0.738 -0.369 1.620 0.148 RESID 133 (W): 0.383 0.184 0.135 -0.333 2.106 1.133 RESID 134 (A): 0.076 0.382 1.477 0.344 0.257 0.165 RESID 135 (Q): 0.278 0.126 0.766 0.066 0.537 -0.548 RESID 136 (E): 2.002 -0.368 -1.140 0.060 0.552 -0.745 RESID 137 (D): -3.035 0.095 -0.303 -0.867 -0.392 0.283 RESID 138 (Q): -2.005 -0.182 0.124 0.299 0.547 -0.932 RESID 139 (Q): 0.065 0.058 0.200 -0.286 0.077 -0.087 RESID 140 (D): 2.553 -0.575 -0.338 0.628 -0.417 0.903 RESID 141 (A): -3.362 0.083 1.920 0.061 0.972 0.625 RESID 142 (D): 0.863 0.101 0.069 0.290 0.780 -0.742 RESID 143 (E): 1.297 -0.139 1.408 0.823 -0.259 0.165 RESID 144 (D): 0.389 0.277 0.994 -0.033 0.286 0.537 RESID 145 (R): 3.286 -0.265 -0.199 0.155 -0.312 0.255 RESID 146 (R): 0.231 -0.029 -0.014 0.740 0.449 -0.276 RESID 147 (A): -2.633 0.143 1.143 -0.955 0.335 -0.217 RESID 148 (F): 4.637 -0.160 0.204 2.502 1.055 0.383 RESID 149 (Q): -0.054 0.685 -0.379 -1.344 -0.448 0.154 RESID 150 (M): 7.931 -0.296 0.731 0.970 -1.578 0.371 RESID 151 (L): -2.922 -0.309 1.441 1.319 0.651 0.171 RESID 152 (R): -0.203 -0.105 -0.062 -0.456 2.145 -0.403 RESID 153 (R): 1.370 -0.138 -1.695 0.010 -0.174 0.205 DATA CS_STAT_INFO N RMS: 2.248 ppm Count: 147 Average Difference: -0.215 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 157 Average Difference: 0.014 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 144 Average Difference: -0.192 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 151 Average Difference: -0.208 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 145 Average Difference: -0.194 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 147 Average Difference: -0.033 +/- 0.537 ppm