For BMRB entry 18154: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.617 -0.388 RESID 2 (A): C 173.315 173.315 176.579 -3.264 RESID 2 (A): CA 51.580 51.580 52.331 -0.751 RESID 2 (A): CB 20.223 20.223 19.960 0.263 RESID 3 (E): N 121.874 121.874 121.298 0.576 RESID 3 (E): HA 5.274 5.274 5.507 -0.233 RESID 3 (E): C 174.545 174.545 175.249 -0.704 RESID 3 (E): CA 55.850 55.850 55.360 0.490 RESID 3 (E): CB 31.720 31.720 33.535 -1.815 RESID 3 (E): H 8.696 8.696 8.456 0.240 RESID 4 (I): N 120.672 120.672 124.781 -4.109 RESID 4 (I): HA 5.109 5.109 4.759 0.350 RESID 4 (I): C 175.463 175.463 174.805 0.658 RESID 4 (I): CA 59.833 59.833 60.034 -0.201 RESID 4 (I): CB 43.670 43.670 40.693 2.977 RESID 4 (I): H 8.860 8.860 9.317 -0.457 RESID 5 (G): N 119.310 119.310 114.375 4.935 RESID 5 (G): C 171.260 171.260 172.630 -1.370 RESID 5 (G): CA 43.820 43.820 43.140 0.680 RESID 5 (G): H 8.469 8.469 8.146 0.323 RESID 6 (I): N 126.915 126.915 125.943 0.972 RESID 6 (I): HA 5.190 5.190 4.868 0.322 RESID 6 (I): C 173.901 173.901 174.363 -0.462 RESID 6 (I): CA 60.000 60.000 60.547 -0.547 RESID 6 (I): CB 38.000 38.000 39.430 -1.430 RESID 6 (I): H 9.056 9.056 9.041 0.015 RESID 7 (F): N 127.354 127.354 127.470 -0.116 RESID 7 (F): HA 4.512 4.512 5.294 -0.782 RESID 7 (F): C 174.230 174.230 174.889 -0.659 RESID 7 (F): CA 58.410 58.410 56.529 1.881 RESID 7 (F): CB 41.728 41.728 40.306 1.422 RESID 7 (F): H 8.960 8.960 9.446 -0.486 RESID 8 (V): HA 5.060 5.060 5.046 0.014 RESID 8 (V): C 175.450 175.450 176.816 -1.366 RESID 8 (V): CA 61.200 61.200 59.511 1.689 RESID 8 (V): CB 34.437 34.437 34.585 -0.148 RESID 9 (G): N 115.000 115.000 117.698 -2.698 RESID 9 (G): C 173.150 173.150 173.222 -0.072 RESID 9 (G): CA 45.000 45.000 45.164 -0.164 RESID 9 (G): H 9.393 9.393 8.803 0.590 RESID 12 (Y): HA 4.695 4.695 4.303 0.392 RESID 12 (Y): C 176.560 176.560 177.313 -0.753 RESID 12 (Y): CA 57.750 57.750 59.934 -2.184 RESID 12 (Y): CB 38.000 38.000 38.640 -0.640 RESID 13 (G): N 109.870 109.870 115.747 -5.877 RESID 13 (G): C 175.930 175.930 174.674 1.256 RESID 13 (G): CA 46.000 46.000 45.071 0.929 RESID 13 (G): H 8.500 8.500 8.129 0.371 RESID 17 (L): HA 4.230 4.230 3.967 0.263 RESID 17 (L): C 179.210 179.210 177.405 1.805 RESID 17 (L): CA 58.400 58.400 57.843 0.557 RESID 17 (L): CB 41.300 41.300 41.592 -0.292 RESID 18 (V): N 117.231 117.231 117.500 -0.269 RESID 18 (V): HA 3.323 3.323 3.621 -0.298 RESID 18 (V): C 178.460 178.460 177.601 0.859 RESID 18 (V): CA 66.866 66.866 66.188 0.678 RESID 18 (V): CB 31.460 31.460 30.769 0.691 RESID 18 (V): H 7.645 7.645 7.825 -0.180 RESID 19 (A): N 121.820 121.820 121.844 -0.024 RESID 19 (A): HA 3.816 3.816 3.994 -0.178 RESID 19 (A): C 178.180 178.180 179.587 -1.407 RESID 19 (A): CA 55.576 55.576 55.625 -0.049 RESID 19 (A): CB 20.000 20.000 18.002 1.998 RESID 19 (A): H 8.010 8.010 8.103 -0.093 RESID 20 (E): N 118.960 118.960 118.413 0.547 RESID 20 (E): HA 4.016 4.016 4.020 -0.004 RESID 20 (E): C 180.950 180.950 179.334 1.616 RESID 20 (E): CA 59.666 59.666 59.182 0.484 RESID 20 (E): CB 29.300 29.300 28.979 0.321 RESID 20 (E): H 8.700 8.700 7.891 0.809 RESID 21 (E): N 121.371 121.371 119.311 2.060 RESID 21 (E): HA 4.044 4.044 4.093 -0.049 RESID 21 (E): C 179.419 179.419 178.875 0.544 RESID 21 (E): CA 59.310 59.310 59.128 0.182 RESID 21 (E): CB 29.561 29.561 29.297 0.264 RESID 21 (E): H 8.632 8.632 7.994 0.638 RESID 22 (A): N 121.329 121.329 122.940 -1.611 RESID 22 (A): HA 4.058 4.058 4.036 0.022 RESID 22 (A): C 178.823 178.823 179.395 -0.572 RESID 22 (A): CA 54.677 54.677 55.655 -0.978 RESID 22 (A): CB 17.643 17.643 18.035 -0.392 RESID 22 (A): H 8.182 8.182 8.589 -0.407 RESID 23 (E): N 119.035 119.035 119.563 -0.528 RESID 23 (E): HA 3.404 3.404 4.033 -0.629 RESID 23 (E): C 178.375 178.375 178.649 -0.274 RESID 23 (E): CA 60.308 60.308 59.704 0.604 RESID 23 (E): CB 28.930 28.930 29.517 -0.587 RESID 23 (E): H 8.387 8.387 8.345 0.042 RESID 24 (A): N 122.207 122.207 122.352 -0.145 RESID 24 (A): HA 4.030 4.030 4.109 -0.079 RESID 24 (A): C 181.132 181.132 179.945 1.187 RESID 24 (A): CA 55.487 55.487 55.079 0.408 RESID 24 (A): CB 18.000 18.000 18.592 -0.592 RESID 24 (A): H 7.535 7.535 7.969 -0.434 RESID 25 (I): N 121.059 121.059 120.092 0.967 RESID 25 (I): HA 3.664 3.664 3.742 -0.078 RESID 25 (I): C 178.419 178.419 177.878 0.541 RESID 25 (I): CA 65.108 65.108 65.965 -0.857 RESID 25 (I): CB 38.963 38.963 38.185 0.778 RESID 25 (I): H 7.800 7.800 8.574 -0.774 RESID 26 (L): N 119.307 119.307 120.734 -1.427 RESID 26 (L): HA 4.176 4.176 4.163 0.013 RESID 26 (L): C 179.863 179.863 179.662 0.201 RESID 26 (L): CA 57.946 57.946 58.353 -0.407 RESID 26 (L): CB 41.140 41.140 41.285 -0.145 RESID 26 (L): H 8.509 8.509 8.494 0.015 RESID 27 (T): N 117.830 117.830 116.072 1.758 RESID 27 (T): HA 4.524 4.524 4.366 0.158 RESID 27 (T): C 179.027 179.027 176.254 2.773 RESID 27 (T): CA 66.000 66.000 66.573 -0.573 RESID 27 (T): CB 68.600 68.600 68.503 0.097 RESID 27 (T): H 8.796 8.796 8.556 0.240 RESID 28 (A): N 126.313 126.313 122.284 4.029 RESID 28 (A): HA 4.205 4.205 4.162 0.043 RESID 28 (A): C 179.360 179.360 179.506 -0.146 RESID 28 (A): CA 55.000 55.000 54.270 0.730 RESID 28 (A): CB 17.650 17.650 18.246 -0.596 RESID 28 (A): H 7.832 7.832 7.797 0.035 RESID 29 (Q): N 115.527 115.527 116.447 -0.920 RESID 29 (Q): HA 4.127 4.127 4.158 -0.031 RESID 29 (Q): C 176.547 176.547 177.001 -0.454 RESID 29 (Q): CA 56.563 56.563 56.810 -0.247 RESID 29 (Q): CB 29.410 29.410 29.632 -0.222 RESID 29 (Q): H 7.353 7.353 8.287 -0.934 RESID 30 (G): N 105.961 105.961 106.081 -0.120 RESID 30 (G): C 174.785 174.785 173.816 0.969 RESID 30 (G): CA 44.500 44.500 44.558 -0.058 RESID 30 (G): H 7.923 7.923 7.666 0.257 RESID 31 (H): N 119.471 119.471 117.850 1.621 RESID 31 (H): HA 4.835 4.835 4.860 -0.025 RESID 31 (H): C 174.665 174.665 173.969 0.696 RESID 31 (H): CA 55.842 55.842 54.831 1.010 RESID 31 (H): CB 32.000 32.000 31.547 0.452 RESID 31 (H): H 7.558 7.558 8.105 -0.547 RESID 32 (K): N 121.854 121.854 120.631 1.223 RESID 32 (K): HA 4.723 4.723 4.596 0.127 RESID 32 (K): C 174.466 174.466 174.480 -0.014 RESID 32 (K): CA 54.865 54.865 54.661 0.204 RESID 32 (K): CB 32.960 32.960 33.101 -0.141 RESID 32 (K): H 8.665 8.665 8.487 0.178 RESID 33 (A): N 130.188 130.188 129.087 1.101 RESID 33 (A): HA 5.818 5.818 5.699 0.119 RESID 33 (A): C 175.567 175.567 176.226 -0.659 RESID 33 (A): CA 49.976 49.976 50.581 -0.605 RESID 33 (A): CB 22.297 22.297 22.240 0.057 RESID 33 (A): H 8.837 8.837 8.045 0.792 RESID 34 (T): N 117.164 117.164 116.616 0.548 RESID 34 (T): HA 4.359 4.359 4.568 -0.209 RESID 34 (T): C 171.315 171.315 172.678 -1.363 RESID 34 (T): CA 61.840 61.840 60.890 0.950 RESID 34 (T): CB 71.800 71.800 71.963 -0.163 RESID 34 (T): H 7.826 7.826 8.774 -0.948 RESID 35 (V): N 126.650 126.650 122.184 4.466 RESID 35 (V): HA 4.183 4.183 4.569 -0.386 RESID 35 (V): C 174.675 174.675 175.184 -0.509 RESID 35 (V): CA 61.928 61.928 61.558 0.370 RESID 35 (V): CB 32.650 32.650 33.014 -0.364 RESID 35 (V): H 8.496 8.496 8.360 0.136 RESID 36 (F): N 127.630 127.630 126.387 1.243 RESID 36 (F): HA 4.551 4.551 4.732 -0.181 RESID 36 (F): C 174.347 174.347 174.508 -0.161 RESID 36 (F): CA 57.482 57.482 56.554 0.928 RESID 36 (F): CB 40.165 40.165 40.834 -0.669 RESID 36 (F): H 9.164 9.164 9.310 -0.146 RESID 37 (E): N 123.516 123.516 123.845 -0.329 RESID 37 (E): HA 4.470 4.470 4.480 -0.010 RESID 37 (E): C 175.954 175.954 176.812 -0.858 RESID 37 (E): CA 55.719 55.719 55.945 -0.226 RESID 37 (E): CB 31.460 31.460 30.569 0.891 RESID 37 (E): H 8.455 8.455 8.755 -0.300 RESID 38 (D): N 120.395 120.395 120.924 -0.529 RESID 38 (D): HA 4.833 4.833 4.406 0.427 RESID 38 (D): C 173.920 173.920 174.458 -0.538 RESID 38 (D): CA 54.477 54.477 54.224 0.253 RESID 38 (D): CB 40.604 40.604 40.460 0.144 RESID 38 (D): H 9.602 9.602 8.594 1.008 RESID 39 (P): HA 4.680 4.680 4.515 0.165 RESID 39 (P): C 176.274 176.274 176.360 -0.086 RESID 39 (P): CA 62.984 62.984 63.459 -0.475 RESID 39 (P): CB 34.400 34.400 32.633 1.767 RESID 40 (E): N 119.026 119.026 122.566 -3.540 RESID 40 (E): HA 4.728 4.728 4.452 0.276 RESID 40 (E): C 177.827 177.827 177.903 -0.076 RESID 40 (E): CA 53.970 53.970 54.969 -0.999 RESID 40 (E): CB 33.400 33.400 30.997 2.403 RESID 40 (E): H 9.178 9.178 8.786 0.392 RESID 41 (L): N 123.708 123.708 124.058 -0.350 RESID 41 (L): HA 3.894 3.894 4.203 -0.309 RESID 41 (L): C 178.730 178.730 177.887 0.843 RESID 41 (L): CA 58.407 58.407 57.215 1.192 RESID 41 (L): CB 41.653 41.653 41.965 -0.312 RESID 41 (L): H 9.160 9.160 8.555 0.605 RESID 42 (S): N 110.500 110.500 114.975 -4.475 RESID 42 (S): HA 4.010 4.010 4.250 -0.240 RESID 42 (S): C 176.300 176.300 175.294 1.006 RESID 42 (S): CA 61.600 61.600 61.010 0.590 RESID 42 (S): CB 62.140 62.140 62.962 -0.822 RESID 42 (S): H 8.415 8.415 8.044 0.371 RESID 43 (D): N 119.770 119.770 120.235 -0.465 RESID 43 (D): HA 4.457 4.457 4.743 -0.286 RESID 43 (D): C 176.150 176.150 176.073 0.077 RESID 43 (D): CA 56.750 56.750 55.344 1.406 RESID 43 (D): CB 42.700 42.700 41.185 1.515 RESID 43 (D): H 7.690 7.690 7.701 -0.011 RESID 44 (W): N 118.500 118.500 121.347 -2.847 RESID 44 (W): HA 4.210 4.210 4.174 0.036 RESID 44 (W): C 177.150 177.150 177.332 -0.182 RESID 44 (W): CA 59.387 59.387 59.057 0.330 RESID 44 (W): CB 30.310 30.310 29.949 0.361 RESID 44 (W): H 7.464 7.464 7.361 0.103 RESID 45 (L): N 114.100 114.100 120.942 -6.842 RESID 45 (L): HA 4.175 4.175 4.043 0.132 RESID 45 (L): C 176.300 176.300 175.596 0.704 RESID 45 (L): CA 59.560 59.560 60.210 -0.650 RESID 45 (L): CB 39.220 39.220 39.456 -0.236 RESID 45 (L): H 7.550 7.550 8.414 -0.864 RESID 46 (P): HA 4.380 4.380 4.186 0.194 RESID 46 (P): C 176.799 176.799 177.360 -0.561 RESID 46 (P): CA 65.287 65.287 64.639 0.647 RESID 46 (P): CB 31.600 31.600 31.153 0.447 RESID 47 (Y): N 113.790 113.790 115.558 -1.768 RESID 47 (Y): HA 4.120 4.120 4.577 -0.457 RESID 47 (Y): C 175.730 175.730 177.556 -1.826 RESID 47 (Y): CA 59.200 59.200 57.361 1.839 RESID 47 (Y): CB 38.016 38.016 37.101 0.915 RESID 47 (Y): H 8.291 8.291 8.157 0.134 RESID 48 (Q): N 116.524 116.524 120.011 -3.487 RESID 48 (Q): HA 3.885 3.885 3.990 -0.105 RESID 48 (Q): C 174.381 174.381 175.919 -1.538 RESID 48 (Q): CA 59.826 59.826 59.651 0.174 RESID 48 (Q): CB 31.000 31.000 28.924 2.075 RESID 48 (Q): H 7.300 7.300 7.487 -0.187 RESID 49 (D): N 114.657 114.657 112.461 2.196 RESID 49 (D): HA 4.687 4.687 4.678 0.009 RESID 49 (D): C 176.307 176.307 175.603 0.704 RESID 49 (D): CA 51.735 51.735 53.714 -1.979 RESID 49 (D): CB 40.200 40.200 40.734 -0.534 RESID 49 (D): H 7.854 7.854 8.406 -0.552 RESID 50 (K): N 123.514 123.514 119.352 4.162 RESID 50 (K): HA 4.590 4.590 4.309 0.281 RESID 50 (K): C 172.964 172.964 175.001 -2.037 RESID 50 (K): CA 54.693 54.693 55.475 -0.782 RESID 50 (K): CB 33.355 33.355 35.308 -1.953 RESID 50 (K): H 7.833 7.833 7.360 0.473 RESID 51 (Y): N 118.375 118.375 115.399 2.976 RESID 51 (Y): HA 6.055 6.055 5.719 0.336 RESID 51 (Y): C 175.875 175.875 175.999 -0.124 RESID 51 (Y): CA 56.421 56.421 55.524 0.897 RESID 51 (Y): CB 42.477 42.477 41.533 0.944 RESID 51 (Y): H 7.745 7.745 8.180 -0.435 RESID 52 (V): N 112.527 112.527 115.818 -3.291 RESID 52 (V): HA 5.500 5.500 5.000 0.500 RESID 52 (V): C 173.910 173.910 174.059 -0.149 RESID 52 (V): CA 58.696 58.696 60.414 -1.718 RESID 52 (V): CB 36.492 36.492 35.155 1.337 RESID 52 (V): H 8.673 8.673 8.353 0.320 RESID 53 (L): N 124.294 124.294 126.175 -1.881 RESID 53 (L): HA 4.900 4.900 5.201 -0.301 RESID 53 (L): C 175.070 175.070 174.458 0.612 RESID 53 (L): CA 52.566 52.566 53.163 -0.597 RESID 53 (L): CB 45.230 45.230 46.386 -1.156 RESID 53 (L): H 9.137 9.137 9.147 -0.010 RESID 54 (V): N 127.850 127.850 126.603 1.247 RESID 54 (V): HA 4.510 4.510 4.837 -0.327 RESID 54 (V): C 174.030 174.030 174.700 -0.670 RESID 54 (V): CA 61.825 61.825 60.079 1.746 RESID 54 (V): CB 32.691 32.691 32.657 0.034 RESID 54 (V): H 8.619 8.619 8.851 -0.232 RESID 55 (V): N 127.181 127.181 127.584 -0.403 RESID 55 (V): HA 5.085 5.085 5.096 -0.011 RESID 55 (V): C 174.942 174.942 174.706 0.236 RESID 55 (V): CA 60.069 60.069 61.231 -1.162 RESID 55 (V): CB 33.222 33.222 34.891 -1.669 RESID 55 (V): H 8.578 8.578 8.564 0.014 RESID 56 (T): N 117.420 117.420 120.262 -2.842 RESID 56 (T): HA 5.590 5.590 4.683 0.907 RESID 56 (T): C 172.640 172.640 172.875 -0.235 RESID 56 (T): CA 59.359 59.359 61.516 -2.157 RESID 56 (T): CB 70.715 70.715 70.418 0.297 RESID 56 (T): H 8.710 8.710 8.487 0.223 RESID 57 (S): HA 5.250 5.250 4.910 0.340 RESID 57 (S): CA 57.730 57.730 58.130 -0.400 RESID 57 (S): CB 64.500 64.500 64.651 -0.151 RESID 57 (S): H 8.075 8.075 8.981 -0.906 RESID 58 (T): H 7.900 7.900 7.412 0.488 RESID 59 (T): HA 4.900 4.900 3.845 1.055 RESID 59 (T): CA 61.200 61.200 66.861 -5.661 RESID 59 (T): CB 73.400 73.400 69.031 4.369 RESID 59 (T): H 9.230 9.230 7.944 1.286 RESID 60 (G): CA 46.500 46.500 45.924 0.576 RESID 61 (Q): HA 4.406 4.406 4.304 0.102 RESID 61 (Q): C 175.950 175.950 176.492 -0.542 RESID 61 (Q): CA 55.350 55.350 55.262 0.088 RESID 61 (Q): CB 29.160 29.160 27.734 1.426 RESID 62 (G): N 108.420 108.420 107.612 0.808 RESID 62 (G): C 173.134 173.134 174.630 -1.496 RESID 62 (G): CA 45.784 45.784 45.146 0.638 RESID 62 (G): H 8.073 8.073 7.802 0.271 RESID 63 (D): N 118.400 118.400 120.596 -2.196 RESID 63 (D): HA 4.780 4.780 4.545 0.235 RESID 63 (D): CA 53.296 53.296 54.328 -1.032 RESID 63 (D): CB 42.740 42.740 41.749 0.991 RESID 63 (D): H 7.248 7.248 8.123 -0.875 RESID 64 (L): HA 4.400 4.400 4.020 0.380 RESID 64 (L): CA 53.150 53.150 54.420 -1.270 RESID 64 (L): CB 41.687 41.687 41.020 0.667 RESID 64 (L): H 8.445 8.445 7.359 1.086 RESID 65 (P): HA 4.293 4.293 4.523 -0.230 RESID 65 (P): CA 62.344 62.344 62.394 -0.050 RESID 65 (P): CB 32.480 32.480 32.664 -0.184 RESID 66 (D): N 121.200 121.200 120.893 0.307 RESID 66 (D): HA 4.260 4.260 4.364 -0.104 RESID 66 (D): CA 57.630 57.630 56.531 1.099 RESID 66 (D): CB 40.800 40.800 40.717 0.083 RESID 66 (D): H 8.605 8.605 8.839 -0.234 RESID 67 (S): HA 4.292 4.292 4.431 -0.139 RESID 67 (S): C 175.650 175.650 175.037 0.613 RESID 67 (S): CA 60.500 60.500 60.111 0.389 RESID 67 (S): CB 63.530 63.530 63.806 -0.276 RESID 68 (I): N 120.550 120.550 121.384 -0.834 RESID 68 (I): HA 5.110 5.110 4.424 0.686 RESID 68 (I): C 174.713 174.713 176.624 -1.911 RESID 68 (I): CA 60.400 60.400 61.288 -0.888 RESID 68 (I): CB 43.240 43.240 39.281 3.959 RESID 68 (I): H 7.870 7.870 7.669 0.201 RESID 69 (V): N 125.740 125.740 123.381 2.359 RESID 69 (V): HA 3.745 3.745 3.723 0.022 RESID 69 (V): C 174.500 174.500 174.579 -0.079 RESID 69 (V): CA 68.550 68.550 69.444 -0.894 RESID 69 (V): CB 30.130 30.130 29.063 1.067 RESID 69 (V): H 7.428 7.428 8.332 -0.904 RESID 70 (P): HA 4.292 4.292 4.309 -0.017 RESID 70 (P): C 180.820 180.820 178.757 2.063 RESID 70 (P): CA 66.470 66.470 66.147 0.324 RESID 70 (P): CB 30.657 30.657 31.170 -0.513 RESID 71 (L): N 119.467 119.467 120.194 -0.727 RESID 71 (L): HA 3.845 3.845 4.015 -0.170 RESID 71 (L): C 176.489 176.489 178.075 -1.586 RESID 71 (L): CA 58.207 58.207 57.985 0.222 RESID 71 (L): CB 41.486 41.486 41.766 -0.280 RESID 71 (L): H 7.918 7.918 7.644 0.274 RESID 72 (F): N 119.361 119.361 119.979 -0.618 RESID 72 (F): HA 3.145 3.145 3.243 -0.098 RESID 72 (F): C 175.968 175.968 176.871 -0.903 RESID 72 (F): CA 61.821 61.821 61.831 -0.010 RESID 72 (F): CB 39.547 39.547 38.605 0.942 RESID 72 (F): H 7.903 7.903 8.835 -0.932 RESID 73 (Q): N 116.100 116.100 116.743 -0.643 RESID 73 (Q): HA 3.527 3.527 3.833 -0.306 RESID 73 (Q): C 177.871 177.871 178.672 -0.801 RESID 73 (Q): CA 58.140 58.140 58.779 -0.639 RESID 73 (Q): CB 28.147 28.147 28.124 0.023 RESID 73 (Q): H 9.042 9.042 8.684 0.358 RESID 74 (G): N 107.110 107.110 108.413 -1.303 RESID 74 (G): C 175.894 175.894 176.419 -0.525 RESID 74 (G): CA 47.280 47.280 46.913 0.367 RESID 74 (G): H 8.045 8.045 8.200 -0.155 RESID 75 (I): N 123.629 123.629 122.752 0.877 RESID 75 (I): HA 3.050 3.050 3.351 -0.301 RESID 75 (I): C 178.622 178.622 177.138 1.484 RESID 75 (I): CA 65.257 65.257 64.873 0.385 RESID 75 (I): CB 37.968 37.968 37.470 0.498 RESID 75 (I): H 8.174 8.174 8.031 0.143 RESID 76 (K): N 119.363 119.363 118.447 0.916 RESID 76 (K): HA 3.305 3.305 3.753 -0.448 RESID 76 (K): C 177.909 177.909 178.296 -0.387 RESID 76 (K): CA 59.705 59.705 59.276 0.429 RESID 76 (K): CB 32.350 32.350 31.895 0.455 RESID 76 (K): H 7.600 7.600 7.425 0.175 RESID 77 (D): N 115.190 115.190 118.336 -3.146 RESID 77 (D): HA 4.482 4.482 4.603 -0.121 RESID 77 (D): C 178.825 178.825 178.203 0.622 RESID 77 (D): CA 56.280 56.280 55.949 0.331 RESID 77 (D): CB 41.190 41.190 41.761 -0.571 RESID 77 (D): H 8.482 8.482 8.249 0.233 RESID 78 (S): N 112.576 112.576 115.768 -3.192 RESID 78 (S): HA 4.728 4.728 4.390 0.338 RESID 78 (S): C 174.556 174.556 175.024 -0.468 RESID 78 (S): CA 60.045 60.045 59.786 0.259 RESID 78 (S): CB 64.643 64.643 64.054 0.589 RESID 78 (S): H 8.273 8.273 7.964 0.309 RESID 79 (L): N 120.833 120.833 120.703 0.130 RESID 79 (L): HA 4.815 4.815 4.438 0.377 RESID 79 (L): C 176.251 176.251 178.737 -2.486 RESID 79 (L): CA 53.960 53.960 56.253 -2.293 RESID 79 (L): CB 39.196 39.196 42.017 -2.821 RESID 79 (L): H 7.025 7.025 7.642 -0.617 RESID 80 (G): N 108.861 108.861 106.877 1.984 RESID 80 (G): C 173.623 173.623 173.551 0.072 RESID 80 (G): CA 46.229 46.229 46.340 -0.112 RESID 80 (G): H 7.499 7.499 8.160 -0.661 RESID 81 (F): N 121.441 121.441 119.872 1.569 RESID 81 (F): HA 5.060 5.060 4.988 0.072 RESID 81 (F): C 174.411 174.411 172.595 1.816 RESID 81 (F): CA 57.211 57.211 56.377 0.834 RESID 81 (F): CB 40.620 40.620 42.061 -1.441 RESID 81 (F): H 8.018 8.018 7.556 0.462 RESID 82 (Q): N 126.480 126.480 123.571 2.909 RESID 82 (Q): HA 4.890 4.890 4.638 0.252 RESID 82 (Q): C 172.700 172.700 173.585 -0.885 RESID 82 (Q): CA 54.177 54.177 51.792 2.385 RESID 82 (Q): CB 32.600 32.600 30.439 2.161 RESID 82 (Q): H 9.588 9.588 7.444 2.144 RESID 83 (P): HA 4.373 4.373 4.105 0.268 RESID 83 (P): C 178.163 178.163 176.640 1.523 RESID 83 (P): CA 63.691 63.691 64.490 -0.799 RESID 83 (P): CB 31.865 31.865 32.443 -0.578 RESID 84 (N): N 116.900 116.900 113.822 3.078 RESID 84 (N): HA 4.769 4.769 4.865 -0.096 RESID 84 (N): C 173.332 173.332 173.741 -0.409 RESID 84 (N): CA 52.560 52.560 52.505 0.055 RESID 84 (N): CB 39.260 39.260 40.796 -1.536 RESID 84 (N): H 8.578 8.578 8.092 0.486 RESID 85 (L): N 124.380 124.380 122.339 2.041 RESID 85 (L): HA 4.046 4.046 4.363 -0.317 RESID 85 (L): C 175.880 175.880 176.039 -0.159 RESID 85 (L): CA 55.842 55.842 54.916 0.926 RESID 85 (L): CB 42.300 42.300 43.143 -0.843 RESID 85 (L): H 7.240 7.240 7.821 -0.581 RESID 86 (R): N 128.715 128.715 123.710 5.005 RESID 86 (R): HA 5.794 5.794 5.687 0.107 RESID 86 (R): C 175.554 175.554 175.554 0.000 RESID 86 (R): CA 54.442 54.442 53.587 0.855 RESID 86 (R): CB 32.873 32.873 33.395 -0.522 RESID 86 (R): H 7.732 7.732 8.191 -0.459 RESID 87 (Y): N 117.420 117.420 118.262 -0.842 RESID 87 (Y): HA 6.765 6.765 5.825 0.940 RESID 87 (Y): C 172.931 172.931 173.515 -0.584 RESID 87 (Y): CA 55.261 55.261 56.054 -0.793 RESID 87 (Y): CB 44.938 44.938 41.790 3.148 RESID 87 (Y): H 8.783 8.783 8.168 0.615 RESID 88 (G): N 107.765 107.765 105.637 2.128 RESID 88 (G): C 172.621 172.621 171.711 0.910 RESID 88 (G): CA 43.861 43.861 43.563 0.298 RESID 88 (G): H 8.905 8.905 8.876 0.029 RESID 89 (V): N 118.180 118.180 118.620 -0.440 RESID 89 (V): HA 5.001 5.001 4.892 0.109 RESID 89 (V): C 172.939 172.939 173.806 -0.867 RESID 89 (V): CA 60.999 60.999 61.041 -0.042 RESID 89 (V): CB 36.398 36.398 36.392 0.007 RESID 89 (V): H 7.499 7.499 8.312 -0.813 RESID 90 (I): N 125.000 125.000 124.117 0.883 RESID 90 (I): HA 4.127 4.127 4.523 -0.396 RESID 90 (I): C 173.099 173.099 173.946 -0.847 RESID 90 (I): CA 60.488 60.488 60.106 0.382 RESID 90 (I): CB 40.398 40.398 40.730 -0.332 RESID 90 (I): H 8.810 8.810 8.874 -0.064 RESID 91 (A): N 129.036 129.036 129.810 -0.774 RESID 91 (A): HA 5.326 5.326 5.272 0.054 RESID 91 (A): C 174.000 174.000 175.797 -1.797 RESID 91 (A): CA 49.000 49.000 49.968 -0.968 RESID 91 (A): CB 22.100 22.100 21.064 1.036 RESID 91 (A): H 9.253 9.253 9.007 0.246 RESID 92 (L): HA 4.931 4.931 5.169 -0.238 RESID 92 (L): C 177.366 177.366 176.521 0.845 RESID 92 (L): CA 54.917 54.917 53.975 0.942 RESID 92 (L): CB 43.400 43.400 46.284 -2.884 RESID 93 (G): N 110.663 110.663 106.979 3.684 RESID 93 (G): C 172.029 172.029 171.617 0.412 RESID 93 (G): CA 45.730 45.730 46.136 -0.406 RESID 93 (G): H 8.687 8.687 8.399 0.288 RESID 94 (D): N 119.304 119.304 121.464 -2.160 RESID 94 (D): HA 5.260 5.260 5.561 -0.301 RESID 94 (D): C 176.978 176.978 177.204 -0.226 RESID 94 (D): CA 53.607 53.607 52.075 1.532 RESID 94 (D): CB 43.000 43.000 42.134 0.866 RESID 94 (D): H 8.129 8.129 8.552 -0.423 RESID 95 (S): N 123.897 123.897 122.416 1.481 RESID 95 (S): HA 3.895 3.895 4.158 -0.263 RESID 95 (S): C 175.243 175.243 174.946 0.297 RESID 95 (S): CA 60.183 60.183 60.381 -0.198 RESID 95 (S): CB 61.700 61.700 62.456 -0.756 RESID 95 (S): H 8.878 8.878 9.341 -0.463 RESID 96 (S): N 119.248 119.248 115.450 3.798 RESID 96 (S): HA 4.209 4.209 4.232 -0.023 RESID 96 (S): C 173.900 173.900 174.822 -0.922 RESID 96 (S): CA 60.197 60.197 59.601 0.596 RESID 96 (S): CB 63.000 63.000 63.539 -0.539 RESID 96 (S): H 9.124 9.124 8.209 0.915 RESID 97 (Y): N 120.889 120.889 121.005 -0.116 RESID 97 (Y): HA 4.888 4.888 4.374 0.514 RESID 97 (Y): C 175.972 175.972 177.251 -1.279 RESID 97 (Y): CA 55.750 55.750 59.133 -3.383 RESID 97 (Y): CB 39.820 39.820 38.935 0.885 RESID 97 (Y): H 7.664 7.664 7.846 -0.182 RESID 98 (V): N 116.952 116.952 120.788 -3.836 RESID 98 (V): HA 4.060 4.060 3.835 0.225 RESID 98 (V): C 175.969 175.969 177.249 -1.280 RESID 98 (V): CA 62.840 62.840 65.177 -2.337 RESID 98 (V): CB 32.600 32.600 31.801 0.799 RESID 98 (V): H 7.970 7.970 8.519 -0.549 RESID 99 (N): N 118.156 118.156 118.786 -0.630 RESID 99 (N): HA 4.511 4.511 4.736 -0.225 RESID 99 (N): C 174.329 174.329 174.125 0.204 RESID 99 (N): CA 53.031 53.031 52.801 0.230 RESID 99 (N): CB 37.238 37.238 36.973 0.265 RESID 99 (N): H 8.296 8.296 8.495 -0.199 RESID 100 (F): N 118.649 118.649 122.384 -3.735 RESID 100 (F): HA 4.415 4.415 4.329 0.086 RESID 100 (F): C 174.400 174.400 175.959 -1.559 RESID 100 (F): CA 58.190 58.190 60.053 -1.863 RESID 100 (F): CB 39.679 39.679 39.353 0.326 RESID 100 (F): H 7.855 7.855 7.731 0.124 RESID 101 (C): HA 3.585 3.585 3.675 -0.090 RESID 101 (C): CA 62.740 62.740 60.231 2.509 RESID 101 (C): CB 26.000 26.000 25.700 0.300 RESID 101 (C): H 9.240 9.240 8.630 0.610 RESID 102 (N): HA 4.220 4.220 4.488 -0.268 RESID 102 (N): CA 57.200 57.200 55.758 1.442 RESID 102 (N): CB 38.600 38.600 38.631 -0.031 RESID 102 (N): H 8.300 8.300 8.057 0.243 RESID 103 (G): C 175.690 175.690 175.794 -0.104 RESID 103 (G): CA 47.350 47.350 46.980 0.369 RESID 104 (G): N 106.150 106.150 109.963 -3.813 RESID 104 (G): C 174.570 174.570 176.154 -1.584 RESID 104 (G): CA 47.350 47.350 46.527 0.823 RESID 104 (G): H 7.108 7.108 7.669 -0.561 RESID 105 (K): N 120.732 120.732 122.498 -1.766 RESID 105 (K): HA 3.937 3.937 3.939 -0.002 RESID 105 (K): C 179.706 179.706 179.045 0.661 RESID 105 (K): CA 60.308 60.308 60.066 0.242 RESID 105 (K): CB 31.797 31.797 32.279 -0.482 RESID 105 (K): H 7.708 7.708 7.739 -0.031 RESID 106 (Q): N 119.087 119.087 118.867 0.220 RESID 106 (Q): HA 4.142 4.142 4.076 0.066 RESID 106 (Q): C 179.418 179.418 178.489 0.929 RESID 106 (Q): CA 58.875 58.875 59.381 -0.506 RESID 106 (Q): CB 28.759 28.759 28.640 0.120 RESID 106 (Q): H 8.738 8.738 8.632 0.106 RESID 107 (F): N 123.088 123.088 120.074 3.014 RESID 107 (F): HA 4.250 4.250 4.391 -0.141 RESID 107 (F): C 178.403 178.403 177.601 0.802 RESID 107 (F): CA 62.185 62.185 61.447 0.739 RESID 107 (F): CB 39.451 39.451 39.160 0.291 RESID 107 (F): H 7.922 7.922 8.276 -0.354 RESID 108 (D): N 117.118 117.118 120.516 -3.398 RESID 108 (D): HA 4.374 4.374 4.459 -0.085 RESID 108 (D): C 176.973 176.973 178.344 -1.371 RESID 108 (D): CA 58.429 58.429 57.722 0.707 RESID 108 (D): CB 44.123 44.123 41.089 3.034 RESID 108 (D): H 8.305 8.305 8.516 -0.211 RESID 109 (A): N 118.590 118.590 122.170 -3.580 RESID 109 (A): HA 4.050 4.050 4.059 -0.009 RESID 109 (A): C 180.430 180.430 179.351 1.079 RESID 109 (A): CA 55.196 55.196 55.053 0.143 RESID 109 (A): CB 18.107 18.107 18.615 -0.508 RESID 109 (A): H 8.332 8.332 8.360 -0.028 RESID 110 (L): N 120.402 120.402 119.702 0.700 RESID 110 (L): HA 4.085 4.085 4.018 0.067 RESID 110 (L): C 177.801 177.801 178.769 -0.968 RESID 110 (L): CA 57.640 57.640 57.720 -0.080 RESID 110 (L): CB 41.756 41.756 40.713 1.043 RESID 110 (L): H 7.868 7.868 8.100 -0.232 RESID 111 (L): N 116.945 116.945 116.964 -0.019 RESID 111 (L): HA 3.718 3.718 4.064 -0.346 RESID 111 (L): C 179.838 179.838 179.810 0.028 RESID 111 (L): CA 57.965 57.965 57.141 0.824 RESID 111 (L): CB 38.860 38.860 41.233 -2.373 RESID 111 (L): H 7.704 7.704 7.245 0.459 RESID 112 (Q): N 118.484 118.484 117.297 1.187 RESID 112 (Q): HA 4.141 4.141 4.156 -0.015 RESID 112 (Q): C 181.218 181.218 178.059 3.159 RESID 112 (Q): CA 58.966 58.966 57.740 1.226 RESID 112 (Q): CB 29.260 29.260 28.284 0.977 RESID 112 (Q): H 8.441 8.441 8.017 0.424 RESID 113 (E): N 122.905 122.905 115.839 7.066 RESID 113 (E): HA 4.181 4.181 4.160 0.021 RESID 113 (E): C 178.001 178.001 177.296 0.705 RESID 113 (E): CA 58.985 58.985 57.492 1.493 RESID 113 (E): CB 29.270 29.270 29.491 -0.221 RESID 113 (E): H 8.305 8.305 7.840 0.465 RESID 114 (Q): N 117.332 117.332 117.961 -0.629 RESID 114 (Q): HA 4.595 4.595 4.292 0.303 RESID 114 (Q): C 174.538 174.538 176.741 -2.203 RESID 114 (Q): CA 56.417 56.417 57.481 -1.064 RESID 114 (Q): CB 25.830 25.830 30.615 -4.785 RESID 114 (Q): H 7.520 7.520 7.481 0.039 RESID 115 (S): N 109.100 109.100 109.582 -0.482 RESID 115 (S): HA 4.200 4.200 4.550 -0.350 RESID 115 (S): C 172.302 172.302 173.606 -1.304 RESID 115 (S): CA 60.400 60.400 58.472 1.927 RESID 115 (S): CB 61.325 61.325 66.046 -4.721 RESID 115 (S): H 7.950 7.950 7.845 0.105 RESID 116 (A): N 121.059 121.059 125.757 -4.698 RESID 116 (A): HA 4.794 4.794 4.343 0.451 RESID 116 (A): C 176.774 176.774 175.872 0.902 RESID 116 (A): CA 51.690 51.690 52.021 -0.331 RESID 116 (A): CB 21.365 21.365 20.772 0.593 RESID 116 (A): H 7.813 7.813 7.933 -0.120 RESID 117 (Q): N 118.000 118.000 118.535 -0.535 RESID 117 (Q): HA 4.618 4.618 4.707 -0.089 RESID 117 (Q): C 173.769 173.769 175.058 -1.289 RESID 117 (Q): CA 54.556 54.556 54.360 0.196 RESID 117 (Q): CB 30.735 30.735 31.865 -1.130 RESID 117 (Q): H 8.591 8.591 8.296 0.295 RESID 118 (R): N 127.947 127.947 125.291 2.656 RESID 118 (R): HA 3.308 3.308 3.270 0.038 RESID 118 (R): C 176.758 176.758 176.141 0.617 RESID 118 (R): CA 56.186 56.186 56.486 -0.300 RESID 118 (R): CB 30.310 30.310 31.064 -0.754 RESID 118 (R): H 8.659 8.659 8.782 -0.123 RESID 119 (V): N 131.939 131.939 125.109 6.830 RESID 119 (V): HA 4.113 4.113 4.019 0.094 RESID 119 (V): C 176.775 176.775 175.673 1.102 RESID 119 (V): CA 62.174 62.174 61.913 0.261 RESID 119 (V): CB 32.394 32.394 33.097 -0.703 RESID 119 (V): H 9.520 9.520 8.355 1.165 RESID 120 (G): N 116.074 116.074 106.932 9.142 RESID 120 (G): C 172.757 172.757 174.380 -1.623 RESID 120 (G): CA 43.898 43.898 44.834 -0.936 RESID 120 (G): H 8.755 8.755 8.154 0.601 RESID 121 (E): N 118.754 118.754 119.893 -1.139 RESID 121 (E): HA 4.666 4.666 4.282 0.384 RESID 121 (E): C 177.419 177.419 177.471 -0.052 RESID 121 (E): CA 54.491 54.491 57.639 -3.148 RESID 121 (E): CB 31.498 31.498 30.393 1.105 RESID 121 (E): H 8.594 8.594 8.423 0.171 RESID 122 (M): N 122.642 122.642 120.309 2.333 RESID 122 (M): HA 4.415 4.415 5.154 -0.739 RESID 122 (M): C 175.351 175.351 175.293 0.058 RESID 122 (M): CA 57.024 57.024 54.376 2.648 RESID 122 (M): CB 34.210 34.210 33.759 0.451 RESID 122 (M): H 8.892 8.892 8.451 0.441 RESID 123 (L): N 129.535 129.535 122.211 7.324 RESID 123 (L): HA 4.350 4.350 4.000 0.350 RESID 123 (L): C 173.124 173.124 174.576 -1.452 RESID 123 (L): CA 53.739 53.739 53.011 0.728 RESID 123 (L): CB 41.078 41.078 43.218 -2.140 RESID 123 (L): H 7.868 7.868 7.956 -0.088 RESID 124 (L): N 127.120 127.120 125.272 1.848 RESID 124 (L): HA 5.055 5.055 4.679 0.376 RESID 124 (L): C 176.379 176.379 176.104 0.275 RESID 124 (L): CA 53.550 53.550 53.092 0.458 RESID 124 (L): CB 41.378 41.378 42.497 -1.119 RESID 124 (L): H 8.346 8.346 8.058 0.288 RESID 125 (I): N 124.337 124.337 124.982 -0.645 RESID 125 (I): HA 4.180 4.180 4.326 -0.146 RESID 125 (I): C 174.303 174.303 175.067 -0.764 RESID 125 (I): CA 61.100 61.100 61.719 -0.619 RESID 125 (I): CB 39.943 39.943 40.197 -0.254 RESID 125 (I): H 8.974 8.974 8.543 0.431 RESID 126 (D): N 127.113 127.113 128.361 -1.248 RESID 126 (D): HA 5.115 5.115 5.388 -0.273 RESID 126 (D): C 176.766 176.766 176.180 0.586 RESID 126 (D): CA 51.847 51.847 52.098 -0.251 RESID 126 (D): CB 41.100 41.100 42.367 -1.267 RESID 126 (D): H 9.397 9.397 8.373 1.024 RESID 127 (A): N 131.178 131.178 130.839 0.339 RESID 127 (A): HA 4.316 4.316 4.587 -0.271 RESID 127 (A): C 178.530 178.530 178.659 -0.129 RESID 127 (A): CA 53.847 53.847 53.984 -0.137 RESID 127 (A): CB 18.792 18.792 19.193 -0.401 RESID 127 (A): H 9.696 9.696 9.147 0.549 RESID 128 (S): N 112.064 112.064 113.188 -1.124 RESID 128 (S): HA 4.224 4.224 4.317 -0.093 RESID 128 (S): C 175.000 175.000 175.384 -0.384 RESID 128 (S): CA 61.246 61.246 60.462 0.784 RESID 128 (S): CB 63.310 63.310 63.555 -0.245 RESID 128 (S): H 8.373 8.373 8.134 0.239 RESID 129 (E): N 119.468 119.468 119.776 -0.308 RESID 129 (E): HA 4.400 4.400 4.419 -0.019 RESID 129 (E): C 175.947 175.947 175.993 -0.046 RESID 129 (E): CA 56.415 56.415 56.987 -0.572 RESID 129 (E): CB 31.730 31.730 31.560 0.170 RESID 129 (E): H 7.267 7.267 7.535 -0.268 RESID 130 (N): N 115.968 115.968 117.865 -1.897 RESID 130 (N): HA 5.166 5.166 5.099 0.067 RESID 130 (N): C 172.000 172.000 173.944 -1.944 RESID 130 (N): CA 50.223 50.223 51.030 -0.807 RESID 130 (N): CB 39.666 39.666 39.877 -0.211 RESID 130 (N): H 8.072 8.072 8.109 -0.037 RESID 131 (P): HA 4.550 4.550 4.572 -0.022 RESID 131 (P): C 176.400 176.400 176.551 -0.151 RESID 131 (P): CA 63.500 63.500 63.750 -0.250 RESID 131 (P): CB 32.300 32.300 32.026 0.274 RESID 132 (E): N 119.000 119.000 119.865 -0.865 RESID 132 (E): HA 5.020 5.020 4.768 0.252 RESID 132 (E): C 174.200 174.200 175.280 -1.080 RESID 132 (E): CA 53.000 53.000 52.401 0.599 RESID 132 (E): CB 29.700 29.700 29.935 -0.235 RESID 132 (E): H 7.690 7.690 8.050 -0.360 RESID 133 (P): HA 4.000 4.000 4.296 -0.296 RESID 133 (P): C 177.391 177.391 177.868 -0.477 RESID 133 (P): CA 65.469 65.469 64.772 0.697 RESID 133 (P): CB 32.145 32.145 31.958 0.187 RESID 134 (E): N 122.846 122.846 118.100 4.746 RESID 134 (E): HA 5.220 5.220 4.182 1.038 RESID 134 (E): C 178.385 178.385 178.881 -0.496 RESID 134 (E): CA 57.592 57.592 59.152 -1.560 RESID 134 (E): CB 26.590 26.590 28.711 -2.121 RESID 134 (E): H 10.707 10.707 8.839 1.868 RESID 135 (T): N 113.016 113.016 111.359 1.657 RESID 135 (T): HA 4.182 4.182 4.140 0.042 RESID 135 (T): C 176.460 176.460 176.041 0.419 RESID 135 (T): CA 64.752 64.752 65.142 -0.390 RESID 135 (T): CB 69.248 69.248 68.790 0.458 RESID 135 (T): H 8.168 8.168 8.206 -0.038 RESID 136 (E): N 118.978 118.978 121.550 -2.572 RESID 136 (E): HA 4.564 4.564 4.358 0.206 RESID 136 (E): C 178.370 178.370 178.655 -0.285 RESID 136 (E): CA 56.913 56.913 58.392 -1.479 RESID 136 (E): CB 32.100 32.100 30.503 1.597 RESID 136 (E): H 7.680 7.680 7.696 -0.016 RESID 137 (S): N 116.501 116.501 115.745 0.756 RESID 137 (S): HA 4.033 4.033 4.221 -0.188 RESID 137 (S): C 175.670 175.670 176.554 -0.884 RESID 137 (S): CA 62.330 62.330 61.950 0.380 RESID 137 (S): CB 61.380 61.380 63.149 -1.769 RESID 137 (S): H 8.824 8.824 8.349 0.475 RESID 138 (N): N 123.517 123.517 121.152 2.365 RESID 138 (N): HA 4.591 4.591 4.715 -0.124 RESID 138 (N): C 175.700 175.700 175.355 0.345 RESID 138 (N): CA 57.486 57.486 57.677 -0.191 RESID 138 (N): CB 34.253 34.253 37.086 -2.833 RESID 138 (N): H 8.564 8.564 8.301 0.263 RESID 139 (P): HA 4.455 4.455 4.401 0.054 RESID 139 (P): C 180.033 180.033 178.470 1.563 RESID 139 (P): CA 65.610 65.610 65.548 0.062 RESID 139 (P): CB 30.536 30.536 31.338 -0.802 RESID 140 (W): N 119.700 119.700 120.406 -0.706 RESID 140 (W): HA 4.333 4.333 4.555 -0.222 RESID 140 (W): C 179.195 179.195 178.093 1.102 RESID 140 (W): CA 62.180 62.180 60.422 1.758 RESID 140 (W): CB 30.751 30.751 30.042 0.709 RESID 140 (W): H 7.057 7.057 7.360 -0.303 RESID 141 (V): N 122.879 122.879 119.299 3.580 RESID 141 (V): HA 3.736 3.736 3.668 0.068 RESID 141 (V): C 177.416 177.416 178.131 -0.715 RESID 141 (V): CA 66.716 66.716 67.395 -0.679 RESID 141 (V): CB 31.432 31.432 31.711 -0.279 RESID 141 (V): H 9.629 9.629 8.705 0.924 RESID 142 (E): N 119.965 119.965 120.131 -0.166 RESID 142 (E): HA 3.732 3.732 3.925 -0.193 RESID 142 (E): C 178.800 178.800 178.829 -0.029 RESID 142 (E): CA 59.332 59.332 60.002 -0.670 RESID 142 (E): CB 29.560 29.560 29.735 -0.175 RESID 142 (E): H 8.551 8.551 8.186 0.365 RESID 143 (Q): N 115.364 115.364 119.255 -3.891 RESID 143 (Q): HA 4.290 4.290 3.964 0.326 RESID 143 (Q): C 177.840 177.840 178.222 -0.382 RESID 143 (Q): CA 59.363 59.363 58.730 0.633 RESID 143 (Q): CB 29.362 29.362 28.642 0.720 RESID 143 (Q): H 7.380 7.380 7.975 -0.595 RESID 144 (W): N 126.680 126.680 122.461 4.219 RESID 144 (W): HA 3.334 3.334 4.119 -0.785 RESID 144 (W): C 178.200 178.200 178.623 -0.423 RESID 144 (W): CA 62.960 62.960 60.929 2.031 RESID 144 (W): CB 28.525 28.525 29.032 -0.507 RESID 144 (W): H 9.215 9.215 8.790 0.425 RESID 145 (G): N 100.130 100.130 105.626 -5.496 RESID 145 (G): C 177.391 177.391 175.330 2.061 RESID 145 (G): CA 46.760 46.760 47.323 -0.563 RESID 145 (G): H 8.834 8.834 8.685 0.149 RESID 146 (T): N 110.831 110.831 114.163 -3.332 RESID 146 (T): HA 4.319 4.319 4.146 0.173 RESID 146 (T): C 175.574 175.574 175.618 -0.044 RESID 146 (T): CA 63.260 63.260 64.303 -1.043 RESID 146 (T): CB 69.660 69.660 68.428 1.232 RESID 146 (T): H 7.594 7.594 7.711 -0.117 RESID 147 (L): N 120.678 120.678 120.467 0.211 RESID 147 (L): HA 4.058 4.058 4.116 -0.058 RESID 147 (L): C 177.176 177.176 176.763 0.413 RESID 147 (L): CA 54.314 54.314 55.314 -1.000 RESID 147 (L): CB 41.228 41.228 41.198 0.030 RESID 147 (L): H 7.458 7.458 7.522 -0.064 RESID 148 (L): N 117.062 117.062 118.257 -1.195 RESID 148 (L): HA 3.718 3.718 3.708 0.010 RESID 148 (L): C 175.570 175.570 176.428 -0.858 RESID 148 (L): CA 53.951 53.951 54.566 -0.615 RESID 148 (L): CB 39.600 39.600 41.392 -1.792 RESID 148 (L): H 6.482 6.482 6.813 -0.331 N HA C CA CB H RESID 3 (E): 0.576 -0.233 -0.704 0.490 -1.815 0.240 RESID 4 (I): -4.109 0.350 0.658 -0.201 2.977 -0.457 RESID 5 (G): 4.935 ----- -1.370 0.680 ----- 0.323 RESID 6 (I): 0.972 0.322 -0.462 -0.547 -1.430 0.015 RESID 7 (F): -0.116 -0.782 -0.659 1.881 1.422 -0.486 RESID 8 (V): ----- 0.014 -1.366 1.689 -0.148 ----- RESID 9 (G): -2.698 ----- -0.072 -0.164 ----- 0.590 RESID 12 (Y): ----- 0.392 -0.753 -2.184 -0.640 ----- RESID 13 (G): -5.877 ----- 1.256 0.929 ----- 0.371 RESID 17 (L): ----- 0.263 1.805 0.557 -0.292 ----- RESID 18 (V): -0.269 -0.298 0.859 0.678 0.691 -0.180 RESID 19 (A): -0.024 -0.178 -1.407 -0.049 1.998 -0.093 RESID 20 (E): 0.547 -0.004 1.616 0.484 0.321 0.809 RESID 21 (E): 2.060 -0.049 0.544 0.182 0.264 0.638 RESID 22 (A): -1.611 0.022 -0.572 -0.978 -0.392 -0.407 RESID 23 (E): -0.528 -0.629 -0.274 0.604 -0.587 0.042 RESID 24 (A): -0.145 -0.079 1.187 0.408 -0.592 -0.434 RESID 25 (I): 0.967 -0.078 0.541 -0.857 0.778 -0.774 RESID 26 (L): -1.427 0.013 0.201 -0.407 -0.145 0.015 RESID 27 (T): 1.758 0.158 2.773 -0.573 0.097 0.240 RESID 28 (A): 4.029 0.043 -0.146 0.730 -0.596 0.035 RESID 29 (Q): -0.920 -0.031 -0.454 -0.247 -0.222 -0.934 RESID 30 (G): -0.120 ----- 0.969 -0.058 ----- 0.257 RESID 31 (H): 1.621 -0.025 0.696 1.010 0.452 -0.547 RESID 32 (K): 1.223 0.127 -0.014 0.204 -0.141 0.178 RESID 33 (A): 1.101 0.119 -0.659 -0.605 0.057 0.792 RESID 34 (T): 0.548 -0.209 -1.363 0.950 -0.163 -0.948 RESID 35 (V): 4.466 -0.386 -0.509 0.370 -0.364 0.136 RESID 36 (F): 1.243 -0.181 -0.161 0.928 -0.669 -0.146 RESID 37 (E): -0.329 -0.010 -0.858 -0.226 0.891 -0.300 RESID 38 (D): -0.529 0.427 -0.538 0.253 0.144 1.008 RESID 39 (P): ----- 0.165 -0.086 -0.475 1.767 ----- RESID 40 (E): -3.540 0.276 -0.076 -0.999 2.403 0.392 RESID 41 (L): -0.350 -0.309 0.843 1.192 -0.312 0.605 RESID 42 (S): -4.475 -0.240 1.006 0.590 -0.822 0.371 RESID 43 (D): -0.465 -0.286 0.077 1.406 1.515 -0.011 RESID 44 (W): -2.847 0.036 -0.182 0.330 0.361 0.103 RESID 45 (L): -6.842 0.132 0.704 -0.650 -0.236 -0.864 RESID 46 (P): ----- 0.194 -0.561 0.647 0.447 ----- RESID 47 (Y): -1.768 -0.457 -1.826 1.839 0.915 0.134 RESID 48 (Q): -3.487 -0.105 -1.538 0.174 2.075 -0.187 RESID 49 (D): 2.196 0.009 0.704 -1.979 -0.534 -0.552 RESID 50 (K): 4.162 0.281 -2.037 -0.782 -1.953 0.473 RESID 51 (Y): 2.976 0.336 -0.124 0.897 0.944 -0.435 RESID 52 (V): -3.291 0.500 -0.149 -1.718 1.337 0.320 RESID 53 (L): -1.881 -0.301 0.612 -0.597 -1.156 -0.010 RESID 54 (V): 1.247 -0.327 -0.670 1.746 0.034 -0.232 RESID 55 (V): -0.403 -0.011 0.236 -1.162 -1.669 0.014 RESID 56 (T): -2.842 0.907 -0.235 -2.157 0.297 0.223 RESID 57 (S): ----- 0.340 ----- -0.400 -0.151 -0.906 RESID 58 (T): ----- ----- ----- ----- ----- 0.488 RESID 59 (T): ----- 1.055 ----- -5.661 4.369 1.286 RESID 60 (G): ----- ----- ----- 0.576 ----- ----- RESID 61 (Q): ----- 0.102 -0.542 0.088 1.426 ----- RESID 62 (G): 0.808 ----- -1.496 0.638 ----- 0.271 RESID 63 (D): -2.196 0.235 ----- -1.032 0.991 -0.875 RESID 64 (L): ----- 0.380 ----- -1.270 0.667 1.086 RESID 65 (P): ----- -0.230 ----- -0.050 -0.184 ----- RESID 66 (D): 0.307 -0.104 ----- 1.099 0.083 -0.234 RESID 67 (S): ----- -0.139 0.613 0.389 -0.276 ----- RESID 68 (I): -0.834 0.686 -1.911 -0.888 3.959 0.201 RESID 69 (V): 2.359 0.022 -0.079 -0.894 1.067 -0.904 RESID 70 (P): ----- -0.017 2.063 0.324 -0.513 ----- RESID 71 (L): -0.727 -0.170 -1.586 0.222 -0.280 0.274 RESID 72 (F): -0.618 -0.098 -0.903 -0.010 0.942 -0.932 RESID 73 (Q): -0.643 -0.306 -0.801 -0.639 0.023 0.358 RESID 74 (G): -1.303 ----- -0.525 0.367 ----- -0.155 RESID 75 (I): 0.877 -0.301 1.484 0.385 0.498 0.143 RESID 76 (K): 0.916 -0.448 -0.387 0.429 0.455 0.175 RESID 77 (D): -3.146 -0.121 0.622 0.331 -0.571 0.233 RESID 78 (S): -3.192 0.338 -0.468 0.259 0.589 0.309 RESID 79 (L): 0.130 0.377 -2.486 -2.293 -2.821 -0.617 RESID 80 (G): 1.984 ----- 0.072 -0.112 ----- -0.661 RESID 81 (F): 1.569 0.072 1.816 0.834 -1.441 0.462 RESID 82 (Q): 2.909 0.252 -0.885 2.385 2.161 2.144 RESID 83 (P): ----- 0.268 1.523 -0.799 -0.578 ----- RESID 84 (N): 3.078 -0.096 -0.409 0.055 -1.536 0.486 RESID 85 (L): 2.041 -0.317 -0.159 0.926 -0.843 -0.581 RESID 86 (R): 5.005 0.107 0.000 0.855 -0.522 -0.459 RESID 87 (Y): -0.842 0.940 -0.584 -0.793 3.148 0.615 RESID 88 (G): 2.128 ----- 0.910 0.298 ----- 0.029 RESID 89 (V): -0.440 0.109 -0.867 -0.042 0.007 -0.813 RESID 90 (I): 0.883 -0.396 -0.847 0.382 -0.332 -0.064 RESID 91 (A): -0.774 0.054 -1.797 -0.968 1.036 0.246 RESID 92 (L): ----- -0.238 0.845 0.942 -2.884 ----- RESID 93 (G): 3.684 ----- 0.412 -0.406 ----- 0.288 RESID 94 (D): -2.160 -0.301 -0.226 1.532 0.866 -0.423 RESID 95 (S): 1.481 -0.263 0.297 -0.198 -0.756 -0.463 RESID 96 (S): 3.798 -0.023 -0.922 0.596 -0.539 0.915 RESID 97 (Y): -0.116 0.514 -1.279 -3.383 0.885 -0.182 RESID 98 (V): -3.836 0.225 -1.280 -2.337 0.799 -0.549 RESID 99 (N): -0.630 -0.225 0.204 0.230 0.265 -0.199 RESID 100 (F): -3.735 0.086 -1.559 -1.863 0.326 0.124 RESID 101 (C): ----- -0.090 ----- 2.509 0.300 0.610 RESID 102 (N): ----- -0.268 ----- 1.442 -0.031 0.243 RESID 103 (G): ----- ----- -0.104 0.369 ----- ----- RESID 104 (G): -3.813 ----- -1.584 0.823 ----- -0.561 RESID 105 (K): -1.766 -0.002 0.661 0.242 -0.482 -0.031 RESID 106 (Q): 0.220 0.066 0.929 -0.506 0.120 0.106 RESID 107 (F): 3.014 -0.141 0.802 0.739 0.291 -0.354 RESID 108 (D): -3.398 -0.085 -1.371 0.707 3.034 -0.211 RESID 109 (A): -3.580 -0.009 1.079 0.143 -0.508 -0.028 RESID 110 (L): 0.700 0.067 -0.968 -0.080 1.043 -0.232 RESID 111 (L): -0.019 -0.346 0.028 0.824 -2.373 0.459 RESID 112 (Q): 1.187 -0.015 3.159 1.226 0.977 0.424 RESID 113 (E): 7.066 0.021 0.705 1.493 -0.221 0.465 RESID 114 (Q): -0.629 0.303 -2.203 -1.064 -4.785 0.039 RESID 115 (S): -0.482 -0.350 -1.304 1.927 -4.721 0.105 RESID 116 (A): -4.698 0.451 0.902 -0.331 0.593 -0.120 RESID 117 (Q): -0.535 -0.089 -1.289 0.196 -1.130 0.295 RESID 118 (R): 2.656 0.038 0.617 -0.300 -0.754 -0.123 RESID 119 (V): 6.830 0.094 1.102 0.261 -0.703 1.165 RESID 120 (G): 9.142 ----- -1.623 -0.936 ----- 0.601 RESID 121 (E): -1.139 0.384 -0.052 -3.148 1.105 0.171 RESID 122 (M): 2.333 -0.739 0.058 2.648 0.451 0.441 RESID 123 (L): 7.324 0.350 -1.452 0.728 -2.140 -0.088 RESID 124 (L): 1.848 0.376 0.275 0.458 -1.119 0.288 RESID 125 (I): -0.645 -0.146 -0.764 -0.619 -0.254 0.431 RESID 126 (D): -1.248 -0.273 0.586 -0.251 -1.267 1.024 RESID 127 (A): 0.339 -0.271 -0.129 -0.137 -0.401 0.549 RESID 128 (S): -1.124 -0.093 -0.384 0.784 -0.245 0.239 RESID 129 (E): -0.308 -0.019 -0.046 -0.572 0.170 -0.268 RESID 130 (N): -1.897 0.067 -1.944 -0.807 -0.211 -0.037 RESID 131 (P): ----- -0.022 -0.151 -0.250 0.274 ----- RESID 132 (E): -0.865 0.252 -1.080 0.599 -0.235 -0.360 RESID 133 (P): ----- -0.296 -0.477 0.697 0.187 ----- RESID 134 (E): 4.746 1.038 -0.496 -1.560 -2.121 1.868 RESID 135 (T): 1.657 0.042 0.419 -0.390 0.458 -0.038 RESID 136 (E): -2.572 0.206 -0.285 -1.479 1.597 -0.016 RESID 137 (S): 0.756 -0.188 -0.884 0.380 -1.769 0.475 RESID 138 (N): 2.365 -0.124 0.345 -0.191 -2.833 0.263 RESID 139 (P): ----- 0.054 1.563 0.062 -0.802 ----- RESID 140 (W): -0.706 -0.222 1.102 1.758 0.709 -0.303 RESID 141 (V): 3.580 0.068 -0.715 -0.679 -0.279 0.924 RESID 142 (E): -0.166 -0.193 -0.029 -0.670 -0.175 0.365 RESID 143 (Q): -3.891 0.326 -0.382 0.633 0.720 -0.595 RESID 144 (W): 4.219 -0.785 -0.423 2.031 -0.507 0.425 RESID 145 (G): -5.496 ----- 2.061 -0.563 ----- 0.149 RESID 146 (T): -3.332 0.173 -0.044 -1.043 1.232 -0.117 RESID 147 (L): 0.211 -0.058 0.413 -1.000 0.030 -0.064 RESID 148 (L): -1.195 0.010 -0.858 -0.615 -1.792 -0.331 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 119 Average Difference: -0.094 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 154 Average Difference: -0.037 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 132 Average Difference: 0.160 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 141 Average Difference: -0.001 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 127 Average Difference: 0.005 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 125 Average Difference: -0.078 +/- 0.539 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.817 -0.588 RESID 2 (A): C 173.315 173.315 176.305 -2.990 RESID 2 (A): CA 51.580 51.580 50.700 0.880 RESID 2 (A): CB 20.223 20.223 20.865 -0.642 RESID 3 (E): N 121.874 121.874 120.784 1.090 RESID 3 (E): HA 5.274 5.274 5.553 -0.279 RESID 3 (E): C 174.545 174.545 175.544 -0.999 RESID 3 (E): CA 55.850 55.850 55.233 0.617 RESID 3 (E): CB 31.720 31.720 32.131 -0.411 RESID 3 (E): H 8.696 8.696 8.798 -0.102 RESID 4 (I): N 120.672 120.672 125.406 -4.734 RESID 4 (I): HA 5.109 5.109 4.700 0.409 RESID 4 (I): C 175.463 175.463 174.759 0.704 RESID 4 (I): CA 59.833 59.833 60.058 -0.225 RESID 4 (I): CB 43.670 43.670 40.734 2.936 RESID 4 (I): H 8.860 8.860 9.239 -0.379 RESID 5 (G): N 119.310 119.310 114.320 4.990 RESID 5 (G): C 171.260 171.260 172.873 -1.613 RESID 5 (G): CA 43.820 43.820 43.326 0.494 RESID 5 (G): H 8.469 8.469 7.916 0.553 RESID 6 (I): N 126.915 126.915 125.722 1.193 RESID 6 (I): HA 5.190 5.190 4.933 0.257 RESID 6 (I): C 173.901 173.901 174.468 -0.567 RESID 6 (I): CA 60.000 60.000 60.698 -0.698 RESID 6 (I): CB 38.000 38.000 39.777 -1.777 RESID 6 (I): H 9.056 9.056 9.170 -0.114 RESID 7 (F): N 127.354 127.354 127.661 -0.307 RESID 7 (F): HA 4.512 4.512 5.007 -0.495 RESID 7 (F): C 174.230 174.230 174.830 -0.600 RESID 7 (F): CA 58.410 58.410 56.680 1.730 RESID 7 (F): CB 41.728 41.728 40.109 1.619 RESID 7 (F): H 8.960 8.960 9.446 -0.486 RESID 8 (V): HA 5.060 5.060 4.954 0.106 RESID 8 (V): C 175.450 175.450 176.132 -0.682 RESID 8 (V): CA 61.200 61.200 60.381 0.819 RESID 8 (V): CB 34.437 34.437 34.055 0.382 RESID 9 (G): N 115.000 115.000 118.573 -3.573 RESID 9 (G): C 173.150 173.150 172.679 0.471 RESID 9 (G): CA 45.000 45.000 44.827 0.173 RESID 9 (G): H 9.393 9.393 8.955 0.438 RESID 12 (Y): HA 4.695 4.695 4.100 0.595 RESID 12 (Y): C 176.560 176.560 174.934 1.626 RESID 12 (Y): CA 57.750 57.750 59.512 -1.762 RESID 12 (Y): CB 38.000 38.000 37.751 0.249 RESID 13 (G): N 109.870 109.870 108.510 1.360 RESID 13 (G): C 175.930 175.930 173.884 2.046 RESID 13 (G): CA 46.000 46.000 44.540 1.460 RESID 13 (G): H 8.500 8.500 7.464 1.036 RESID 17 (L): HA 4.230 4.230 4.122 0.108 RESID 17 (L): C 179.210 179.210 178.443 0.767 RESID 17 (L): CA 58.400 58.400 57.871 0.529 RESID 17 (L): CB 41.300 41.300 41.327 -0.027 RESID 18 (V): N 117.231 117.231 117.810 -0.579 RESID 18 (V): HA 3.323 3.323 3.586 -0.263 RESID 18 (V): C 178.460 178.460 177.595 0.865 RESID 18 (V): CA 66.866 66.866 66.341 0.525 RESID 18 (V): CB 31.460 31.460 30.979 0.481 RESID 18 (V): H 7.645 7.645 8.047 -0.402 RESID 19 (A): N 121.820 121.820 121.865 -0.045 RESID 19 (A): HA 3.816 3.816 3.954 -0.138 RESID 19 (A): C 178.180 178.180 179.509 -1.329 RESID 19 (A): CA 55.576 55.576 55.589 -0.013 RESID 19 (A): CB 20.000 20.000 18.034 1.966 RESID 19 (A): H 8.010 8.010 8.258 -0.248 RESID 20 (E): N 118.960 118.960 118.432 0.528 RESID 20 (E): HA 4.016 4.016 4.003 0.013 RESID 20 (E): C 180.950 180.950 179.360 1.590 RESID 20 (E): CA 59.666 59.666 59.100 0.566 RESID 20 (E): CB 29.300 29.300 29.348 -0.048 RESID 20 (E): H 8.700 8.700 8.006 0.694 RESID 21 (E): N 121.371 121.371 119.542 1.829 RESID 21 (E): HA 4.044 4.044 4.066 -0.022 RESID 21 (E): C 179.419 179.419 178.814 0.605 RESID 21 (E): CA 59.310 59.310 59.263 0.047 RESID 21 (E): CB 29.561 29.561 29.276 0.285 RESID 21 (E): H 8.632 8.632 7.818 0.814 RESID 22 (A): N 121.329 121.329 122.770 -1.441 RESID 22 (A): HA 4.058 4.058 4.066 -0.008 RESID 22 (A): C 178.823 178.823 179.391 -0.568 RESID 22 (A): CA 54.677 54.677 55.655 -0.978 RESID 22 (A): CB 17.643 17.643 18.103 -0.460 RESID 22 (A): H 8.182 8.182 8.565 -0.383 RESID 23 (E): N 119.035 119.035 119.602 -0.567 RESID 23 (E): HA 3.404 3.404 4.033 -0.629 RESID 23 (E): C 178.375 178.375 178.658 -0.283 RESID 23 (E): CA 60.308 60.308 59.745 0.563 RESID 23 (E): CB 28.930 28.930 29.514 -0.584 RESID 23 (E): H 8.387 8.387 8.414 -0.027 RESID 24 (A): N 122.207 122.207 122.281 -0.074 RESID 24 (A): HA 4.030 4.030 4.103 -0.073 RESID 24 (A): C 181.132 181.132 179.928 1.204 RESID 24 (A): CA 55.487 55.487 55.072 0.415 RESID 24 (A): CB 18.000 18.000 18.597 -0.597 RESID 24 (A): H 7.535 7.535 7.995 -0.460 RESID 25 (I): N 121.059 121.059 120.087 0.972 RESID 25 (I): HA 3.664 3.664 3.734 -0.070 RESID 25 (I): C 178.419 178.419 177.883 0.536 RESID 25 (I): CA 65.108 65.108 65.929 -0.821 RESID 25 (I): CB 38.963 38.963 38.170 0.793 RESID 25 (I): H 7.800 7.800 8.516 -0.716 RESID 26 (L): N 119.307 119.307 120.801 -1.494 RESID 26 (L): HA 4.176 4.176 4.128 0.048 RESID 26 (L): C 179.863 179.863 179.613 0.250 RESID 26 (L): CA 57.946 57.946 58.383 -0.437 RESID 26 (L): CB 41.140 41.140 41.225 -0.085 RESID 26 (L): H 8.509 8.509 8.551 -0.042 RESID 27 (T): N 117.830 117.830 116.079 1.751 RESID 27 (T): HA 4.524 4.524 4.345 0.179 RESID 27 (T): C 179.027 179.027 176.238 2.789 RESID 27 (T): CA 66.000 66.000 66.564 -0.564 RESID 27 (T): CB 68.600 68.600 68.487 0.112 RESID 27 (T): H 8.796 8.796 8.567 0.229 RESID 28 (A): N 126.313 126.313 122.269 4.044 RESID 28 (A): HA 4.205 4.205 4.148 0.057 RESID 28 (A): C 179.360 179.360 179.572 -0.212 RESID 28 (A): CA 55.000 55.000 54.276 0.724 RESID 28 (A): CB 17.650 17.650 18.233 -0.583 RESID 28 (A): H 7.832 7.832 7.789 0.043 RESID 29 (Q): N 115.527 115.527 116.485 -0.958 RESID 29 (Q): HA 4.127 4.127 4.136 -0.009 RESID 29 (Q): C 176.547 176.547 177.046 -0.499 RESID 29 (Q): CA 56.563 56.563 56.920 -0.357 RESID 29 (Q): CB 29.410 29.410 29.593 -0.183 RESID 29 (Q): H 7.353 7.353 8.307 -0.954 RESID 30 (G): N 105.961 105.961 104.028 1.933 RESID 30 (G): C 174.785 174.785 173.932 0.853 RESID 30 (G): CA 44.500 44.500 44.656 -0.156 RESID 30 (G): H 7.923 7.923 7.672 0.251 RESID 31 (H): N 119.471 119.471 119.229 0.242 RESID 31 (H): HA 4.835 4.835 4.675 0.160 RESID 31 (H): C 174.665 174.665 174.044 0.621 RESID 31 (H): CA 55.842 55.842 54.967 0.875 RESID 31 (H): CB 32.000 32.000 31.836 0.164 RESID 31 (H): H 7.558 7.558 8.123 -0.565 RESID 32 (K): N 121.854 121.854 121.051 0.803 RESID 32 (K): HA 4.723 4.723 4.566 0.157 RESID 32 (K): C 174.466 174.466 174.367 0.099 RESID 32 (K): CA 54.865 54.865 54.608 0.257 RESID 32 (K): CB 32.960 32.960 32.633 0.327 RESID 32 (K): H 8.665 8.665 8.806 -0.141 RESID 33 (A): N 130.188 130.188 129.904 0.284 RESID 33 (A): HA 5.818 5.818 5.676 0.142 RESID 33 (A): C 175.567 175.567 176.354 -0.787 RESID 33 (A): CA 49.976 49.976 50.606 -0.630 RESID 33 (A): CB 22.297 22.297 22.008 0.289 RESID 33 (A): H 8.837 8.837 7.979 0.858 RESID 34 (T): N 117.164 117.164 116.127 1.037 RESID 34 (T): HA 4.359 4.359 4.601 -0.242 RESID 34 (T): C 171.315 171.315 172.756 -1.441 RESID 34 (T): CA 61.840 61.840 61.038 0.803 RESID 34 (T): CB 71.800 71.800 72.512 -0.712 RESID 34 (T): H 7.826 7.826 8.820 -0.994 RESID 35 (V): N 126.650 126.650 122.708 3.942 RESID 35 (V): HA 4.183 4.183 4.404 -0.221 RESID 35 (V): C 174.675 174.675 175.346 -0.671 RESID 35 (V): CA 61.928 61.928 61.940 -0.012 RESID 35 (V): CB 32.650 32.650 32.642 0.008 RESID 35 (V): H 8.496 8.496 8.425 0.071 RESID 36 (F): N 127.630 127.630 127.008 0.622 RESID 36 (F): HA 4.551 4.551 4.698 -0.147 RESID 36 (F): C 174.347 174.347 174.531 -0.184 RESID 36 (F): CA 57.482 57.482 56.557 0.925 RESID 36 (F): CB 40.165 40.165 40.690 -0.525 RESID 36 (F): H 9.164 9.164 9.208 -0.044 RESID 37 (E): N 123.516 123.516 124.554 -1.038 RESID 37 (E): HA 4.470 4.470 4.434 0.036 RESID 37 (E): C 175.954 175.954 176.289 -0.335 RESID 37 (E): CA 55.719 55.719 56.379 -0.660 RESID 37 (E): CB 31.460 31.460 31.064 0.396 RESID 37 (E): H 8.455 8.455 8.570 -0.115 RESID 38 (D): N 120.395 120.395 121.341 -0.946 RESID 38 (D): HA 4.833 4.833 4.450 0.383 RESID 38 (D): C 173.920 173.920 174.438 -0.518 RESID 38 (D): CA 54.477 54.477 53.868 0.609 RESID 38 (D): CB 40.604 40.604 40.481 0.123 RESID 38 (D): H 9.602 9.602 8.591 1.011 RESID 39 (P): HA 4.680 4.680 4.469 0.211 RESID 39 (P): C 176.274 176.274 176.599 -0.325 RESID 39 (P): CA 62.984 62.984 63.270 -0.286 RESID 39 (P): CB 34.400 34.400 32.917 1.483 RESID 40 (E): N 119.026 119.026 121.135 -2.109 RESID 40 (E): HA 4.728 4.728 4.423 0.305 RESID 40 (E): C 177.827 177.827 178.300 -0.473 RESID 40 (E): CA 53.970 53.970 55.491 -1.521 RESID 40 (E): CB 33.400 33.400 31.103 2.297 RESID 40 (E): H 9.178 9.178 8.371 0.807 RESID 41 (L): N 123.708 123.708 123.441 0.267 RESID 41 (L): HA 3.894 3.894 4.362 -0.468 RESID 41 (L): C 178.730 178.730 177.784 0.946 RESID 41 (L): CA 58.407 58.407 57.120 1.287 RESID 41 (L): CB 41.653 41.653 42.005 -0.352 RESID 41 (L): H 9.160 9.160 8.547 0.613 RESID 42 (S): N 110.500 110.500 114.929 -4.429 RESID 42 (S): HA 4.010 4.010 4.327 -0.317 RESID 42 (S): C 176.300 176.300 175.234 1.066 RESID 42 (S): CA 61.600 61.600 60.731 0.869 RESID 42 (S): CB 62.140 62.140 62.741 -0.601 RESID 42 (S): H 8.415 8.415 8.102 0.313 RESID 43 (D): N 119.770 119.770 121.404 -1.634 RESID 43 (D): HA 4.457 4.457 4.629 -0.172 RESID 43 (D): C 176.150 176.150 176.287 -0.137 RESID 43 (D): CA 56.750 56.750 55.594 1.156 RESID 43 (D): CB 42.700 42.700 40.610 2.090 RESID 43 (D): H 7.690 7.690 7.697 -0.007 RESID 44 (W): N 118.500 118.500 121.379 -2.879 RESID 44 (W): HA 4.210 4.210 4.460 -0.250 RESID 44 (W): C 177.150 177.150 177.561 -0.411 RESID 44 (W): CA 59.387 59.387 59.298 0.089 RESID 44 (W): CB 30.310 30.310 29.897 0.413 RESID 44 (W): H 7.464 7.464 7.381 0.083 RESID 45 (L): N 114.100 114.100 121.228 -7.128 RESID 45 (L): HA 4.175 4.175 4.028 0.147 RESID 45 (L): C 176.300 176.300 175.919 0.381 RESID 45 (L): CA 59.560 59.560 60.467 -0.907 RESID 45 (L): CB 39.220 39.220 39.405 -0.185 RESID 45 (L): H 7.550 7.550 8.618 -1.068 RESID 46 (P): HA 4.380 4.380 4.214 0.166 RESID 46 (P): C 176.799 176.799 177.377 -0.578 RESID 46 (P): CA 65.287 65.287 64.396 0.891 RESID 46 (P): CB 31.600 31.600 31.084 0.516 RESID 47 (Y): N 113.790 113.790 117.569 -3.779 RESID 47 (Y): HA 4.120 4.120 4.571 -0.451 RESID 47 (Y): C 175.730 175.730 178.122 -2.392 RESID 47 (Y): CA 59.200 59.200 57.426 1.774 RESID 47 (Y): CB 38.016 38.016 37.600 0.416 RESID 47 (Y): H 8.291 8.291 8.121 0.170 RESID 48 (Q): N 116.524 116.524 120.114 -3.590 RESID 48 (Q): HA 3.885 3.885 3.945 -0.060 RESID 48 (Q): C 174.381 174.381 176.086 -1.705 RESID 48 (Q): CA 59.826 59.826 59.395 0.431 RESID 48 (Q): CB 31.000 31.000 28.657 2.343 RESID 48 (Q): H 7.300 7.300 7.508 -0.208 RESID 49 (D): N 114.657 114.657 113.891 0.766 RESID 49 (D): HA 4.687 4.687 4.612 0.075 RESID 49 (D): C 176.307 176.307 175.667 0.640 RESID 49 (D): CA 51.735 51.735 54.082 -2.347 RESID 49 (D): CB 40.200 40.200 41.228 -1.028 RESID 49 (D): H 7.854 7.854 8.379 -0.525 RESID 50 (K): N 123.514 123.514 118.655 4.859 RESID 50 (K): HA 4.590 4.590 4.624 -0.034 RESID 50 (K): C 172.964 172.964 175.277 -2.313 RESID 50 (K): CA 54.693 54.693 55.523 -0.830 RESID 50 (K): CB 33.355 33.355 35.505 -2.150 RESID 50 (K): H 7.833 7.833 7.314 0.519 RESID 51 (Y): N 118.375 118.375 115.587 2.788 RESID 51 (Y): HA 6.055 6.055 5.675 0.380 RESID 51 (Y): C 175.875 175.875 175.760 0.115 RESID 51 (Y): CA 56.421 56.421 56.551 -0.130 RESID 51 (Y): CB 42.477 42.477 42.255 0.223 RESID 51 (Y): H 7.745 7.745 8.379 -0.634 RESID 52 (V): N 112.527 112.527 115.251 -2.724 RESID 52 (V): HA 5.500 5.500 4.980 0.520 RESID 52 (V): C 173.910 173.910 174.055 -0.145 RESID 52 (V): CA 58.696 58.696 60.624 -1.928 RESID 52 (V): CB 36.492 36.492 35.392 1.100 RESID 52 (V): H 8.673 8.673 8.526 0.147 RESID 53 (L): N 124.294 124.294 124.007 0.287 RESID 53 (L): HA 4.900 4.900 5.150 -0.250 RESID 53 (L): C 175.070 175.070 174.532 0.538 RESID 53 (L): CA 52.566 52.566 53.486 -0.920 RESID 53 (L): CB 45.230 45.230 46.437 -1.207 RESID 53 (L): H 9.137 9.137 9.147 -0.010 RESID 54 (V): N 127.850 127.850 125.778 2.072 RESID 54 (V): HA 4.510 4.510 4.829 -0.319 RESID 54 (V): C 174.030 174.030 174.441 -0.411 RESID 54 (V): CA 61.825 61.825 60.985 0.840 RESID 54 (V): CB 32.691 32.691 34.024 -1.333 RESID 54 (V): H 8.619 8.619 8.617 0.002 RESID 55 (V): N 127.181 127.181 127.476 -0.295 RESID 55 (V): HA 5.085 5.085 4.962 0.123 RESID 55 (V): C 174.942 174.942 174.492 0.450 RESID 55 (V): CA 60.069 60.069 60.561 -0.492 RESID 55 (V): CB 33.222 33.222 34.059 -0.838 RESID 55 (V): H 8.578 8.578 8.755 -0.177 RESID 56 (T): N 117.420 117.420 122.245 -4.825 RESID 56 (T): HA 5.590 5.590 4.980 0.610 RESID 56 (T): C 172.640 172.640 172.524 0.116 RESID 56 (T): CA 59.359 59.359 61.000 -1.641 RESID 56 (T): CB 70.715 70.715 70.837 -0.122 RESID 56 (T): H 8.710 8.710 8.788 -0.078 RESID 57 (S): HA 5.250 5.250 5.116 0.134 RESID 57 (S): CA 57.730 57.730 57.223 0.507 RESID 57 (S): CB 64.500 64.500 65.485 -0.985 RESID 57 (S): H 8.075 8.075 8.393 -0.318 RESID 58 (T): H 7.900 7.900 8.757 -0.857 RESID 59 (T): HA 4.900 4.900 4.186 0.714 RESID 59 (T): CA 61.200 61.200 65.173 -3.973 RESID 59 (T): CB 73.400 73.400 69.471 3.929 RESID 59 (T): H 9.230 9.230 7.875 1.355 RESID 60 (G): CA 46.500 46.500 44.186 2.314 RESID 61 (Q): HA 4.406 4.406 4.109 0.296 RESID 61 (Q): C 175.950 175.950 176.196 -0.246 RESID 61 (Q): CA 55.350 55.350 56.215 -0.865 RESID 61 (Q): CB 29.160 29.160 26.666 2.494 RESID 62 (G): N 108.420 108.420 108.406 0.014 RESID 62 (G): C 173.134 173.134 173.629 -0.495 RESID 62 (G): CA 45.784 45.784 45.020 0.764 RESID 62 (G): H 8.073 8.073 8.408 -0.335 RESID 63 (D): N 118.400 118.400 119.148 -0.748 RESID 63 (D): HA 4.780 4.780 4.657 0.123 RESID 63 (D): CA 53.296 53.296 52.760 0.536 RESID 63 (D): CB 42.740 42.740 42.184 0.555 RESID 63 (D): H 7.248 7.248 7.831 -0.583 RESID 64 (L): HA 4.400 4.400 4.390 0.010 RESID 64 (L): CA 53.150 53.150 52.790 0.360 RESID 64 (L): CB 41.687 41.687 42.062 -0.375 RESID 64 (L): H 8.445 8.445 7.988 0.457 RESID 65 (P): HA 4.293 4.293 4.395 -0.102 RESID 65 (P): CA 62.344 62.344 62.508 -0.164 RESID 65 (P): CB 32.480 32.480 32.726 -0.246 RESID 66 (D): N 121.200 121.200 121.117 0.083 RESID 66 (D): HA 4.260 4.260 4.331 -0.071 RESID 66 (D): CA 57.630 57.630 56.322 1.308 RESID 66 (D): CB 40.800 40.800 40.908 -0.108 RESID 66 (D): H 8.605 8.605 8.258 0.347 RESID 67 (S): HA 4.292 4.292 4.296 -0.004 RESID 67 (S): C 175.650 175.650 175.264 0.386 RESID 67 (S): CA 60.500 60.500 60.362 0.138 RESID 67 (S): CB 63.530 63.530 63.629 -0.099 RESID 68 (I): N 120.550 120.550 120.281 0.269 RESID 68 (I): HA 5.110 5.110 4.470 0.640 RESID 68 (I): C 174.713 174.713 176.491 -1.778 RESID 68 (I): CA 60.400 60.400 60.573 -0.173 RESID 68 (I): CB 43.240 43.240 39.621 3.619 RESID 68 (I): H 7.870 7.870 7.627 0.243 RESID 69 (V): N 125.740 125.740 123.531 2.209 RESID 69 (V): HA 3.745 3.745 3.780 -0.035 RESID 69 (V): C 174.500 174.500 174.992 -0.492 RESID 69 (V): CA 68.550 68.550 69.114 -0.563 RESID 69 (V): CB 30.130 30.130 28.721 1.409 RESID 69 (V): H 7.428 7.428 8.064 -0.636 RESID 70 (P): HA 4.292 4.292 4.347 -0.055 RESID 70 (P): C 180.820 180.820 178.925 1.895 RESID 70 (P): CA 66.470 66.470 66.121 0.349 RESID 70 (P): CB 30.657 30.657 31.211 -0.554 RESID 71 (L): N 119.467 119.467 120.009 -0.542 RESID 71 (L): HA 3.845 3.845 4.071 -0.226 RESID 71 (L): C 176.489 176.489 178.093 -1.604 RESID 71 (L): CA 58.207 58.207 58.000 0.207 RESID 71 (L): CB 41.486 41.486 41.830 -0.344 RESID 71 (L): H 7.918 7.918 7.678 0.240 RESID 72 (F): N 119.361 119.361 119.640 -0.279 RESID 72 (F): HA 3.145 3.145 3.322 -0.177 RESID 72 (F): C 175.968 175.968 177.091 -1.123 RESID 72 (F): CA 61.821 61.821 61.717 0.104 RESID 72 (F): CB 39.547 39.547 38.642 0.905 RESID 72 (F): H 7.903 7.903 8.803 -0.900 RESID 73 (Q): N 116.100 116.100 116.867 -0.767 RESID 73 (Q): HA 3.527 3.527 3.789 -0.262 RESID 73 (Q): C 177.871 177.871 178.661 -0.790 RESID 73 (Q): CA 58.140 58.140 58.794 -0.653 RESID 73 (Q): CB 28.147 28.147 28.105 0.042 RESID 73 (Q): H 9.042 9.042 8.679 0.363 RESID 74 (G): N 107.110 107.110 108.292 -1.182 RESID 74 (G): C 175.894 175.894 176.399 -0.505 RESID 74 (G): CA 47.280 47.280 46.970 0.310 RESID 74 (G): H 8.045 8.045 8.193 -0.148 RESID 75 (I): N 123.629 123.629 122.712 0.917 RESID 75 (I): HA 3.050 3.050 3.379 -0.329 RESID 75 (I): C 178.622 178.622 177.632 0.990 RESID 75 (I): CA 65.257 65.257 64.749 0.508 RESID 75 (I): CB 37.968 37.968 37.453 0.515 RESID 75 (I): H 8.174 8.174 8.147 0.027 RESID 76 (K): N 119.363 119.363 118.882 0.481 RESID 76 (K): HA 3.305 3.305 3.764 -0.459 RESID 76 (K): C 177.909 177.909 178.136 -0.227 RESID 76 (K): CA 59.705 59.705 59.228 0.477 RESID 76 (K): CB 32.350 32.350 31.845 0.505 RESID 76 (K): H 7.600 7.600 7.459 0.141 RESID 77 (D): N 115.190 115.190 118.372 -3.182 RESID 77 (D): HA 4.482 4.482 4.532 -0.050 RESID 77 (D): C 178.825 178.825 178.114 0.711 RESID 77 (D): CA 56.280 56.280 56.272 0.008 RESID 77 (D): CB 41.190 41.190 41.622 -0.432 RESID 77 (D): H 8.482 8.482 8.173 0.309 RESID 78 (S): N 112.576 112.576 115.781 -3.205 RESID 78 (S): HA 4.728 4.728 4.399 0.329 RESID 78 (S): C 174.556 174.556 175.052 -0.496 RESID 78 (S): CA 60.045 60.045 59.746 0.299 RESID 78 (S): CB 64.643 64.643 64.077 0.566 RESID 78 (S): H 8.273 8.273 7.982 0.291 RESID 79 (L): N 120.833 120.833 121.068 -0.235 RESID 79 (L): HA 4.815 4.815 4.405 0.410 RESID 79 (L): C 176.251 176.251 178.731 -2.480 RESID 79 (L): CA 53.960 53.960 56.393 -2.433 RESID 79 (L): CB 39.196 39.196 42.262 -3.066 RESID 79 (L): H 7.025 7.025 7.638 -0.613 RESID 80 (G): N 108.861 108.861 106.858 2.003 RESID 80 (G): C 173.623 173.623 173.637 -0.014 RESID 80 (G): CA 46.229 46.229 46.386 -0.157 RESID 80 (G): H 7.499 7.499 8.113 -0.614 RESID 81 (F): N 121.441 121.441 119.657 1.784 RESID 81 (F): HA 5.060 5.060 4.668 0.392 RESID 81 (F): C 174.411 174.411 172.396 2.015 RESID 81 (F): CA 57.211 57.211 57.349 -0.138 RESID 81 (F): CB 40.620 40.620 41.752 -1.132 RESID 81 (F): H 8.018 8.018 7.412 0.606 RESID 82 (Q): N 126.480 126.480 121.634 4.846 RESID 82 (Q): HA 4.890 4.890 4.757 0.133 RESID 82 (Q): C 172.700 172.700 173.727 -1.027 RESID 82 (Q): CA 54.177 54.177 52.134 2.043 RESID 82 (Q): CB 32.600 32.600 30.818 1.782 RESID 82 (Q): H 9.588 9.588 7.396 2.192 RESID 83 (P): HA 4.373 4.373 4.413 -0.040 RESID 83 (P): C 178.163 178.163 176.597 1.566 RESID 83 (P): CA 63.691 63.691 64.227 -0.536 RESID 83 (P): CB 31.865 31.865 32.711 -0.846 RESID 84 (N): N 116.900 116.900 115.686 1.214 RESID 84 (N): HA 4.769 4.769 4.790 -0.021 RESID 84 (N): C 173.332 173.332 173.431 -0.099 RESID 84 (N): CA 52.560 52.560 52.842 -0.282 RESID 84 (N): CB 39.260 39.260 40.546 -1.286 RESID 84 (N): H 8.578 8.578 8.107 0.471 RESID 85 (L): N 124.380 124.380 123.167 1.213 RESID 85 (L): HA 4.046 4.046 4.292 -0.246 RESID 85 (L): C 175.880 175.880 175.273 0.607 RESID 85 (L): CA 55.842 55.842 54.441 1.401 RESID 85 (L): CB 42.300 42.300 43.121 -0.821 RESID 85 (L): H 7.240 7.240 7.854 -0.614 RESID 86 (R): N 128.715 128.715 125.369 3.346 RESID 86 (R): HA 5.794 5.794 5.099 0.695 RESID 86 (R): C 175.554 175.554 174.971 0.583 RESID 86 (R): CA 54.442 54.442 53.158 1.284 RESID 86 (R): CB 32.873 32.873 33.562 -0.688 RESID 86 (R): H 7.732 7.732 7.836 -0.104 RESID 87 (Y): N 117.420 117.420 119.691 -2.271 RESID 87 (Y): HA 6.765 6.765 5.635 1.130 RESID 87 (Y): C 172.931 172.931 173.259 -0.328 RESID 87 (Y): CA 55.261 55.261 56.437 -1.176 RESID 87 (Y): CB 44.938 44.938 41.945 2.993 RESID 87 (Y): H 8.783 8.783 8.172 0.611 RESID 88 (G): N 107.765 107.765 105.632 2.133 RESID 88 (G): C 172.621 172.621 171.135 1.486 RESID 88 (G): CA 43.861 43.861 43.122 0.739 RESID 88 (G): H 8.905 8.905 8.237 0.668 RESID 89 (V): N 118.180 118.180 118.476 -0.296 RESID 89 (V): HA 5.001 5.001 4.541 0.460 RESID 89 (V): C 172.939 172.939 173.722 -0.783 RESID 89 (V): CA 60.999 60.999 60.797 0.202 RESID 89 (V): CB 36.398 36.398 35.794 0.604 RESID 89 (V): H 7.499 7.499 8.138 -0.639 RESID 90 (I): N 125.000 125.000 125.534 -0.534 RESID 90 (I): HA 4.127 4.127 4.098 0.029 RESID 90 (I): C 173.099 173.099 173.816 -0.717 RESID 90 (I): CA 60.488 60.488 59.616 0.872 RESID 90 (I): CB 40.398 40.398 40.147 0.251 RESID 90 (I): H 8.810 8.810 8.676 0.134 RESID 91 (A): N 129.036 129.036 129.809 -0.773 RESID 91 (A): HA 5.326 5.326 5.387 -0.061 RESID 91 (A): C 174.000 174.000 175.827 -1.827 RESID 91 (A): CA 49.000 49.000 49.669 -0.669 RESID 91 (A): CB 22.100 22.100 21.183 0.917 RESID 91 (A): H 9.253 9.253 8.884 0.369 RESID 92 (L): HA 4.931 4.931 4.869 0.062 RESID 92 (L): C 177.366 177.366 176.372 0.994 RESID 92 (L): CA 54.917 54.917 54.459 0.458 RESID 92 (L): CB 43.400 43.400 46.093 -2.693 RESID 93 (G): N 110.663 110.663 108.471 2.192 RESID 93 (G): C 172.029 172.029 171.630 0.399 RESID 93 (G): CA 45.730 45.730 45.721 0.009 RESID 93 (G): H 8.687 8.687 8.873 -0.186 RESID 94 (D): N 119.304 119.304 120.406 -1.102 RESID 94 (D): HA 5.260 5.260 5.048 0.212 RESID 94 (D): C 176.978 176.978 177.352 -0.374 RESID 94 (D): CA 53.607 53.607 51.909 1.698 RESID 94 (D): CB 43.000 43.000 41.687 1.313 RESID 94 (D): H 8.129 8.129 8.370 -0.241 RESID 95 (S): N 123.897 123.897 121.928 1.969 RESID 95 (S): HA 3.895 3.895 4.157 -0.262 RESID 95 (S): C 175.243 175.243 175.166 0.077 RESID 95 (S): CA 60.183 60.183 60.349 -0.166 RESID 95 (S): CB 61.700 61.700 62.885 -1.185 RESID 95 (S): H 8.878 8.878 8.539 0.339 RESID 96 (S): N 119.248 119.248 114.802 4.446 RESID 96 (S): HA 4.209 4.209 4.475 -0.266 RESID 96 (S): C 173.900 173.900 174.363 -0.463 RESID 96 (S): CA 60.197 60.197 59.071 1.126 RESID 96 (S): CB 63.000 63.000 63.885 -0.885 RESID 96 (S): H 9.124 9.124 7.675 1.449 RESID 97 (Y): N 120.889 120.889 120.862 0.027 RESID 97 (Y): HA 4.888 4.888 4.554 0.334 RESID 97 (Y): C 175.972 175.972 177.726 -1.754 RESID 97 (Y): CA 55.750 55.750 56.360 -0.610 RESID 97 (Y): CB 39.820 39.820 38.765 1.055 RESID 97 (Y): H 7.664 7.664 7.836 -0.172 RESID 98 (V): N 116.952 116.952 120.863 -3.911 RESID 98 (V): HA 4.060 4.060 3.840 0.220 RESID 98 (V): C 175.969 175.969 176.586 -0.617 RESID 98 (V): CA 62.840 62.840 64.882 -2.042 RESID 98 (V): CB 32.600 32.600 31.621 0.979 RESID 98 (V): H 7.970 7.970 8.475 -0.505 RESID 99 (N): N 118.156 118.156 116.523 1.633 RESID 99 (N): HA 4.511 4.511 4.936 -0.425 RESID 99 (N): C 174.329 174.329 175.795 -1.466 RESID 99 (N): CA 53.031 53.031 53.322 -0.291 RESID 99 (N): CB 37.238 37.238 39.128 -1.890 RESID 99 (N): H 8.296 8.296 8.133 0.163 RESID 100 (F): N 118.649 118.649 119.629 -0.980 RESID 100 (F): HA 4.415 4.415 4.157 0.258 RESID 100 (F): C 174.400 174.400 175.852 -1.452 RESID 100 (F): CA 58.190 58.190 61.768 -3.578 RESID 100 (F): CB 39.679 39.679 37.846 1.833 RESID 100 (F): H 7.855 7.855 7.702 0.153 RESID 101 (C): HA 3.585 3.585 4.308 -0.723 RESID 101 (C): CA 62.740 62.740 57.856 4.884 RESID 101 (C): CB 26.000 26.000 27.082 -1.082 RESID 101 (C): H 9.240 9.240 8.128 1.112 RESID 102 (N): HA 4.220 4.220 4.398 -0.178 RESID 102 (N): CA 57.200 57.200 56.701 0.499 RESID 102 (N): CB 38.600 38.600 38.541 0.059 RESID 102 (N): H 8.300 8.300 8.903 -0.603 RESID 103 (G): C 175.690 175.690 175.907 -0.217 RESID 103 (G): CA 47.350 47.350 47.186 0.164 RESID 104 (G): N 106.150 106.150 109.618 -3.468 RESID 104 (G): C 174.570 174.570 176.226 -1.656 RESID 104 (G): CA 47.350 47.350 46.388 0.962 RESID 104 (G): H 7.108 7.108 7.691 -0.583 RESID 105 (K): N 120.732 120.732 122.360 -1.628 RESID 105 (K): HA 3.937 3.937 3.959 -0.022 RESID 105 (K): C 179.706 179.706 179.039 0.667 RESID 105 (K): CA 60.308 60.308 59.902 0.406 RESID 105 (K): CB 31.797 31.797 32.202 -0.405 RESID 105 (K): H 7.708 7.708 7.532 0.175 RESID 106 (Q): N 119.087 119.087 118.569 0.518 RESID 106 (Q): HA 4.142 4.142 4.087 0.055 RESID 106 (Q): C 179.418 179.418 178.489 0.929 RESID 106 (Q): CA 58.875 58.875 59.148 -0.273 RESID 106 (Q): CB 28.759 28.759 28.537 0.222 RESID 106 (Q): H 8.738 8.738 8.532 0.206 RESID 107 (F): N 123.088 123.088 119.892 3.196 RESID 107 (F): HA 4.250 4.250 4.436 -0.186 RESID 107 (F): C 178.403 178.403 177.706 0.697 RESID 107 (F): CA 62.185 62.185 61.992 0.193 RESID 107 (F): CB 39.451 39.451 39.183 0.268 RESID 107 (F): H 7.922 7.922 7.765 0.157 RESID 108 (D): N 117.118 117.118 120.268 -3.150 RESID 108 (D): HA 4.374 4.374 4.674 -0.300 RESID 108 (D): C 176.973 176.973 178.328 -1.355 RESID 108 (D): CA 58.429 58.429 57.552 0.877 RESID 108 (D): CB 44.123 44.123 41.178 2.945 RESID 108 (D): H 8.305 8.305 8.106 0.199 RESID 109 (A): N 118.590 118.590 122.293 -3.703 RESID 109 (A): HA 4.050 4.050 4.164 -0.114 RESID 109 (A): C 180.430 180.430 179.706 0.724 RESID 109 (A): CA 55.196 55.196 54.908 0.288 RESID 109 (A): CB 18.107 18.107 18.408 -0.301 RESID 109 (A): H 8.332 8.332 8.047 0.285 RESID 110 (L): N 120.402 120.402 120.612 -0.210 RESID 110 (L): HA 4.085 4.085 3.883 0.202 RESID 110 (L): C 177.801 177.801 178.861 -1.060 RESID 110 (L): CA 57.640 57.640 57.556 0.084 RESID 110 (L): CB 41.756 41.756 40.968 0.789 RESID 110 (L): H 7.868 7.868 7.817 0.051 RESID 111 (L): N 116.945 116.945 116.905 0.040 RESID 111 (L): HA 3.718 3.718 3.750 -0.032 RESID 111 (L): C 179.838 179.838 179.144 0.694 RESID 111 (L): CA 57.965 57.965 57.873 0.092 RESID 111 (L): CB 38.860 38.860 41.011 -2.151 RESID 111 (L): H 7.704 7.704 7.509 0.195 RESID 112 (Q): N 118.484 118.484 116.695 1.789 RESID 112 (Q): HA 4.141 4.141 4.079 0.062 RESID 112 (Q): C 181.218 181.218 178.586 2.632 RESID 112 (Q): CA 58.966 58.966 57.967 0.999 RESID 112 (Q): CB 29.260 29.260 28.317 0.943 RESID 112 (Q): H 8.441 8.441 7.870 0.571 RESID 113 (E): N 122.905 122.905 117.946 4.959 RESID 113 (E): HA 4.181 4.181 4.103 0.078 RESID 113 (E): C 178.001 178.001 177.615 0.386 RESID 113 (E): CA 58.985 58.985 58.143 0.842 RESID 113 (E): CB 29.270 29.270 29.310 -0.040 RESID 113 (E): H 8.305 8.305 7.927 0.378 RESID 114 (Q): N 117.332 117.332 119.033 -1.701 RESID 114 (Q): HA 4.595 4.595 4.244 0.351 RESID 114 (Q): C 174.538 174.538 177.193 -2.655 RESID 114 (Q): CA 56.417 56.417 57.849 -1.432 RESID 114 (Q): CB 25.830 25.830 30.247 -4.417 RESID 114 (Q): H 7.520 7.520 7.596 -0.076 RESID 115 (S): N 109.100 109.100 108.688 0.412 RESID 115 (S): HA 4.200 4.200 4.459 -0.259 RESID 115 (S): C 172.302 172.302 173.610 -1.308 RESID 115 (S): CA 60.400 60.400 58.346 2.054 RESID 115 (S): CB 61.325 61.325 64.465 -3.140 RESID 115 (S): H 7.950 7.950 8.167 -0.217 RESID 116 (A): N 121.059 121.059 126.532 -5.473 RESID 116 (A): HA 4.794 4.794 4.154 0.640 RESID 116 (A): C 176.774 176.774 176.816 -0.042 RESID 116 (A): CA 51.690 51.690 52.869 -1.179 RESID 116 (A): CB 21.365 21.365 19.682 1.683 RESID 116 (A): H 7.813 7.813 7.536 0.277 RESID 117 (Q): N 118.000 118.000 120.999 -2.999 RESID 117 (Q): HA 4.618 4.618 4.459 0.159 RESID 117 (Q): C 173.769 173.769 175.876 -2.107 RESID 117 (Q): CA 54.556 54.556 55.725 -1.169 RESID 117 (Q): CB 30.735 30.735 30.182 0.553 RESID 117 (Q): H 8.591 8.591 8.314 0.277 RESID 118 (R): N 127.947 127.947 120.471 7.476 RESID 118 (R): HA 3.308 3.308 5.184 -1.876 RESID 118 (R): C 176.758 176.758 175.397 1.361 RESID 118 (R): CA 56.186 56.186 54.902 1.284 RESID 118 (R): CB 30.310 30.310 33.126 -2.816 RESID 118 (R): H 8.659 8.659 8.588 0.071 RESID 119 (V): N 131.939 131.939 121.434 10.505 RESID 119 (V): HA 4.113 4.113 4.556 -0.443 RESID 119 (V): C 176.775 176.775 176.584 0.191 RESID 119 (V): CA 62.174 62.174 61.567 0.607 RESID 119 (V): CB 32.394 32.394 33.477 -1.083 RESID 119 (V): H 9.520 9.520 8.795 0.725 RESID 120 (G): N 116.074 116.074 114.524 1.550 RESID 120 (G): C 172.757 172.757 173.744 -0.987 RESID 120 (G): CA 43.898 43.898 45.301 -1.403 RESID 120 (G): H 8.755 8.755 8.490 0.265 RESID 121 (E): N 118.754 118.754 119.604 -0.850 RESID 121 (E): HA 4.666 4.666 4.855 -0.189 RESID 121 (E): C 177.419 177.419 176.604 0.815 RESID 121 (E): CA 54.491 54.491 54.482 0.009 RESID 121 (E): CB 31.498 31.498 31.351 0.147 RESID 121 (E): H 8.594 8.594 8.563 0.031 RESID 122 (M): N 122.642 122.642 120.381 2.261 RESID 122 (M): HA 4.415 4.415 4.980 -0.565 RESID 122 (M): C 175.351 175.351 174.840 0.511 RESID 122 (M): CA 57.024 57.024 54.592 2.432 RESID 122 (M): CB 34.210 34.210 33.609 0.601 RESID 122 (M): H 8.892 8.892 8.599 0.293 RESID 123 (L): N 129.535 129.535 122.113 7.422 RESID 123 (L): HA 4.350 4.350 4.430 -0.080 RESID 123 (L): C 173.124 173.124 174.540 -1.416 RESID 123 (L): CA 53.739 53.739 53.120 0.619 RESID 123 (L): CB 41.078 41.078 42.629 -1.551 RESID 123 (L): H 7.868 7.868 7.372 0.496 RESID 124 (L): N 127.120 127.120 125.880 1.240 RESID 124 (L): HA 5.055 5.055 4.646 0.409 RESID 124 (L): C 176.379 176.379 176.173 0.206 RESID 124 (L): CA 53.550 53.550 53.066 0.484 RESID 124 (L): CB 41.378 41.378 42.595 -1.217 RESID 124 (L): H 8.346 8.346 8.257 0.089 RESID 125 (I): N 124.337 124.337 125.730 -1.393 RESID 125 (I): HA 4.180 4.180 4.212 -0.032 RESID 125 (I): C 174.303 174.303 175.284 -0.981 RESID 125 (I): CA 61.100 61.100 62.084 -0.984 RESID 125 (I): CB 39.943 39.943 40.024 -0.081 RESID 125 (I): H 8.974 8.974 8.674 0.300 RESID 126 (D): N 127.113 127.113 129.231 -2.118 RESID 126 (D): HA 5.115 5.115 5.554 -0.439 RESID 126 (D): C 176.766 176.766 176.143 0.623 RESID 126 (D): CA 51.847 51.847 54.099 -2.252 RESID 126 (D): CB 41.100 41.100 40.844 0.255 RESID 126 (D): H 9.397 9.397 9.119 0.278 RESID 127 (A): N 131.178 131.178 130.269 0.909 RESID 127 (A): HA 4.316 4.316 4.567 -0.251 RESID 127 (A): C 178.530 178.530 178.295 0.235 RESID 127 (A): CA 53.847 53.847 54.241 -0.394 RESID 127 (A): CB 18.792 18.792 19.123 -0.331 RESID 127 (A): H 9.696 9.696 9.116 0.580 RESID 128 (S): N 112.064 112.064 111.391 0.673 RESID 128 (S): HA 4.224 4.224 4.236 -0.012 RESID 128 (S): C 175.000 175.000 175.120 -0.120 RESID 128 (S): CA 61.246 61.246 60.592 0.654 RESID 128 (S): CB 63.310 63.310 63.389 -0.079 RESID 128 (S): H 8.373 8.373 8.405 -0.032 RESID 129 (E): N 119.468 119.468 118.649 0.819 RESID 129 (E): HA 4.400 4.400 4.488 -0.088 RESID 129 (E): C 175.947 175.947 176.157 -0.210 RESID 129 (E): CA 56.415 56.415 56.475 -0.060 RESID 129 (E): CB 31.730 31.730 32.093 -0.363 RESID 129 (E): H 7.267 7.267 7.718 -0.451 RESID 130 (N): N 115.968 115.968 118.091 -2.123 RESID 130 (N): HA 5.166 5.166 5.104 0.062 RESID 130 (N): C 172.000 172.000 173.719 -1.719 RESID 130 (N): CA 50.223 50.223 50.808 -0.585 RESID 130 (N): CB 39.666 39.666 39.955 -0.289 RESID 130 (N): H 8.072 8.072 8.287 -0.215 RESID 131 (P): HA 4.550 4.550 4.492 0.058 RESID 131 (P): C 176.400 176.400 176.118 0.282 RESID 131 (P): CA 63.500 63.500 63.706 -0.206 RESID 131 (P): CB 32.300 32.300 31.624 0.676 RESID 132 (E): N 119.000 119.000 118.955 0.045 RESID 132 (E): HA 5.020 5.020 4.881 0.139 RESID 132 (E): C 174.200 174.200 175.275 -1.075 RESID 132 (E): CA 53.000 53.000 53.002 -0.002 RESID 132 (E): CB 29.700 29.700 29.272 0.428 RESID 132 (E): H 7.690 7.690 8.122 -0.432 RESID 133 (P): HA 4.000 4.000 4.210 -0.210 RESID 133 (P): C 177.391 177.391 178.051 -0.660 RESID 133 (P): CA 65.469 65.469 65.248 0.221 RESID 133 (P): CB 32.145 32.145 32.041 0.104 RESID 134 (E): N 122.846 122.846 118.415 4.431 RESID 134 (E): HA 5.220 5.220 4.175 1.045 RESID 134 (E): C 178.385 178.385 178.727 -0.342 RESID 134 (E): CA 57.592 57.592 59.552 -1.960 RESID 134 (E): CB 26.590 26.590 28.195 -1.605 RESID 134 (E): H 10.707 10.707 8.931 1.776 RESID 135 (T): N 113.016 113.016 110.149 2.867 RESID 135 (T): HA 4.182 4.182 4.223 -0.041 RESID 135 (T): C 176.460 176.460 176.082 0.378 RESID 135 (T): CA 64.752 64.752 64.830 -0.078 RESID 135 (T): CB 69.248 69.248 68.889 0.359 RESID 135 (T): H 8.168 8.168 8.113 0.055 RESID 136 (E): N 118.978 118.978 121.817 -2.839 RESID 136 (E): HA 4.564 4.564 4.368 0.196 RESID 136 (E): C 178.370 178.370 178.662 -0.292 RESID 136 (E): CA 56.913 56.913 58.527 -1.614 RESID 136 (E): CB 32.100 32.100 30.559 1.541 RESID 136 (E): H 7.680 7.680 7.612 0.068 RESID 137 (S): N 116.501 116.501 115.616 0.885 RESID 137 (S): HA 4.033 4.033 4.214 -0.181 RESID 137 (S): C 175.670 175.670 176.608 -0.938 RESID 137 (S): CA 62.330 62.330 61.839 0.491 RESID 137 (S): CB 61.380 61.380 63.018 -1.638 RESID 137 (S): H 8.824 8.824 8.267 0.557 RESID 138 (N): N 123.517 123.517 121.418 2.099 RESID 138 (N): HA 4.591 4.591 4.693 -0.102 RESID 138 (N): C 175.700 175.700 175.332 0.368 RESID 138 (N): CA 57.486 57.486 58.019 -0.533 RESID 138 (N): CB 34.253 34.253 37.114 -2.861 RESID 138 (N): H 8.564 8.564 8.511 0.053 RESID 139 (P): HA 4.455 4.455 4.336 0.119 RESID 139 (P): C 180.033 180.033 178.422 1.611 RESID 139 (P): CA 65.610 65.610 65.195 0.415 RESID 139 (P): CB 30.536 30.536 31.298 -0.762 RESID 140 (W): N 119.700 119.700 121.853 -2.153 RESID 140 (W): HA 4.333 4.333 4.427 -0.094 RESID 140 (W): C 179.195 179.195 177.951 1.244 RESID 140 (W): CA 62.180 62.180 61.781 0.399 RESID 140 (W): CB 30.751 30.751 29.617 1.133 RESID 140 (W): H 7.057 7.057 7.480 -0.423 RESID 141 (V): N 122.879 122.879 118.361 4.518 RESID 141 (V): HA 3.736 3.736 3.793 -0.057 RESID 141 (V): C 177.416 177.416 178.668 -1.252 RESID 141 (V): CA 66.716 66.716 67.234 -0.518 RESID 141 (V): CB 31.432 31.432 31.289 0.143 RESID 141 (V): H 9.629 9.629 8.825 0.804 RESID 142 (E): N 119.965 119.965 120.376 -0.411 RESID 142 (E): HA 3.732 3.732 3.900 -0.168 RESID 142 (E): C 178.800 178.800 178.929 -0.129 RESID 142 (E): CA 59.332 59.332 60.032 -0.700 RESID 142 (E): CB 29.560 29.560 29.695 -0.135 RESID 142 (E): H 8.551 8.551 8.342 0.209 RESID 143 (Q): N 115.364 115.364 119.294 -3.930 RESID 143 (Q): HA 4.290 4.290 3.984 0.306 RESID 143 (Q): C 177.840 177.840 178.156 -0.316 RESID 143 (Q): CA 59.363 59.363 58.716 0.647 RESID 143 (Q): CB 29.362 29.362 28.791 0.570 RESID 143 (Q): H 7.380 7.380 7.776 -0.396 RESID 144 (W): N 126.680 126.680 122.278 4.402 RESID 144 (W): HA 3.334 3.334 3.942 -0.608 RESID 144 (W): C 178.200 178.200 178.454 -0.254 RESID 144 (W): CA 62.960 62.960 60.703 2.257 RESID 144 (W): CB 28.525 28.525 28.251 0.274 RESID 144 (W): H 9.215 9.215 8.663 0.552 RESID 145 (G): N 100.130 100.130 105.625 -5.495 RESID 145 (G): C 177.391 177.391 175.182 2.209 RESID 145 (G): CA 46.760 46.760 47.305 -0.545 RESID 145 (G): H 8.834 8.834 8.587 0.247 RESID 146 (T): N 110.831 110.831 114.177 -3.346 RESID 146 (T): HA 4.319 4.319 4.116 0.203 RESID 146 (T): C 175.574 175.574 175.609 -0.035 RESID 146 (T): CA 63.260 63.260 64.340 -1.080 RESID 146 (T): CB 69.660 69.660 68.398 1.262 RESID 146 (T): H 7.594 7.594 7.643 -0.049 RESID 147 (L): N 120.678 120.678 120.426 0.252 RESID 147 (L): HA 4.058 4.058 4.161 -0.103 RESID 147 (L): C 177.176 177.176 176.786 0.390 RESID 147 (L): CA 54.314 54.314 55.651 -1.337 RESID 147 (L): CB 41.228 41.228 41.733 -0.505 RESID 147 (L): H 7.458 7.458 7.533 -0.075 RESID 148 (L): N 117.062 117.062 118.282 -1.220 RESID 148 (L): HA 3.718 3.718 3.691 0.027 RESID 148 (L): C 175.570 175.570 176.463 -0.893 RESID 148 (L): CA 53.951 53.951 54.427 -0.476 RESID 148 (L): CB 39.600 39.600 41.080 -1.480 RESID 148 (L): H 6.482 6.482 6.872 -0.390 N HA C CA CB H RESID 3 (E): 1.090 -0.279 -0.999 0.617 -0.411 -0.102 RESID 4 (I): -4.734 0.409 0.704 -0.225 2.936 -0.379 RESID 5 (G): 4.990 ----- -1.613 0.494 ----- 0.553 RESID 6 (I): 1.193 0.257 -0.567 -0.698 -1.777 -0.114 RESID 7 (F): -0.307 -0.495 -0.600 1.730 1.619 -0.486 RESID 8 (V): ----- 0.106 -0.682 0.819 0.382 ----- RESID 9 (G): -3.573 ----- 0.471 0.173 ----- 0.438 RESID 12 (Y): ----- 0.595 1.626 -1.762 0.249 ----- RESID 13 (G): 1.360 ----- 2.046 1.460 ----- 1.036 RESID 17 (L): ----- 0.108 0.767 0.529 -0.027 ----- RESID 18 (V): -0.579 -0.263 0.865 0.525 0.481 -0.402 RESID 19 (A): -0.045 -0.138 -1.329 -0.013 1.966 -0.248 RESID 20 (E): 0.528 0.013 1.590 0.566 -0.048 0.694 RESID 21 (E): 1.829 -0.022 0.605 0.047 0.285 0.814 RESID 22 (A): -1.441 -0.008 -0.568 -0.978 -0.460 -0.383 RESID 23 (E): -0.567 -0.629 -0.283 0.563 -0.584 -0.027 RESID 24 (A): -0.074 -0.073 1.204 0.415 -0.597 -0.460 RESID 25 (I): 0.972 -0.070 0.536 -0.821 0.793 -0.716 RESID 26 (L): -1.494 0.048 0.250 -0.437 -0.085 -0.042 RESID 27 (T): 1.751 0.179 2.789 -0.564 0.112 0.229 RESID 28 (A): 4.044 0.057 -0.212 0.724 -0.583 0.043 RESID 29 (Q): -0.958 -0.009 -0.499 -0.357 -0.183 -0.954 RESID 30 (G): 1.933 ----- 0.853 -0.156 ----- 0.251 RESID 31 (H): 0.242 0.160 0.621 0.875 0.164 -0.565 RESID 32 (K): 0.803 0.157 0.099 0.257 0.327 -0.141 RESID 33 (A): 0.284 0.142 -0.787 -0.630 0.289 0.858 RESID 34 (T): 1.037 -0.242 -1.441 0.803 -0.712 -0.994 RESID 35 (V): 3.942 -0.221 -0.671 -0.012 0.008 0.071 RESID 36 (F): 0.622 -0.147 -0.184 0.925 -0.525 -0.044 RESID 37 (E): -1.038 0.036 -0.335 -0.660 0.396 -0.115 RESID 38 (D): -0.946 0.383 -0.518 0.609 0.123 1.011 RESID 39 (P): ----- 0.211 -0.325 -0.286 1.483 ----- RESID 40 (E): -2.109 0.305 -0.473 -1.521 2.297 0.807 RESID 41 (L): 0.267 -0.468 0.946 1.287 -0.352 0.613 RESID 42 (S): -4.429 -0.317 1.066 0.869 -0.601 0.313 RESID 43 (D): -1.634 -0.172 -0.137 1.156 2.090 -0.007 RESID 44 (W): -2.879 -0.250 -0.411 0.089 0.413 0.083 RESID 45 (L): -7.128 0.147 0.381 -0.907 -0.185 -1.068 RESID 46 (P): ----- 0.166 -0.578 0.891 0.516 ----- RESID 47 (Y): -3.779 -0.451 -2.392 1.774 0.416 0.170 RESID 48 (Q): -3.590 -0.060 -1.705 0.431 2.343 -0.208 RESID 49 (D): 0.766 0.075 0.640 -2.347 -1.028 -0.525 RESID 50 (K): 4.859 -0.034 -2.313 -0.830 -2.150 0.519 RESID 51 (Y): 2.788 0.380 0.115 -0.130 0.223 -0.634 RESID 52 (V): -2.724 0.520 -0.145 -1.928 1.100 0.147 RESID 53 (L): 0.287 -0.250 0.538 -0.920 -1.207 -0.010 RESID 54 (V): 2.072 -0.319 -0.411 0.840 -1.333 0.002 RESID 55 (V): -0.295 0.123 0.450 -0.492 -0.838 -0.177 RESID 56 (T): -4.825 0.610 0.116 -1.641 -0.122 -0.078 RESID 57 (S): ----- 0.134 ----- 0.507 -0.985 -0.318 RESID 58 (T): ----- ----- ----- ----- ----- -0.857 RESID 59 (T): ----- 0.714 ----- -3.973 3.929 1.355 RESID 60 (G): ----- ----- ----- 2.314 ----- ----- RESID 61 (Q): ----- 0.296 -0.246 -0.865 2.494 ----- RESID 62 (G): 0.014 ----- -0.495 0.764 ----- -0.335 RESID 63 (D): -0.748 0.123 ----- 0.536 0.555 -0.583 RESID 64 (L): ----- 0.010 ----- 0.360 -0.375 0.457 RESID 65 (P): ----- -0.102 ----- -0.164 -0.246 ----- RESID 66 (D): 0.083 -0.071 ----- 1.308 -0.108 0.347 RESID 67 (S): ----- -0.004 0.386 0.138 -0.099 ----- RESID 68 (I): 0.269 0.640 -1.778 -0.173 3.619 0.243 RESID 69 (V): 2.209 -0.035 -0.492 -0.563 1.409 -0.636 RESID 70 (P): ----- -0.055 1.895 0.349 -0.554 ----- RESID 71 (L): -0.542 -0.226 -1.604 0.207 -0.344 0.240 RESID 72 (F): -0.279 -0.177 -1.123 0.104 0.905 -0.900 RESID 73 (Q): -0.767 -0.262 -0.790 -0.653 0.042 0.363 RESID 74 (G): -1.182 ----- -0.505 0.310 ----- -0.148 RESID 75 (I): 0.917 -0.329 0.990 0.508 0.515 0.027 RESID 76 (K): 0.481 -0.459 -0.227 0.477 0.505 0.141 RESID 77 (D): -3.182 -0.050 0.711 0.008 -0.432 0.309 RESID 78 (S): -3.205 0.329 -0.496 0.299 0.566 0.291 RESID 79 (L): -0.235 0.410 -2.480 -2.433 -3.066 -0.613 RESID 80 (G): 2.003 ----- -0.014 -0.157 ----- -0.614 RESID 81 (F): 1.784 0.392 2.015 -0.138 -1.132 0.606 RESID 82 (Q): 4.846 0.133 -1.027 2.043 1.782 2.192 RESID 83 (P): ----- -0.040 1.566 -0.536 -0.846 ----- RESID 84 (N): 1.214 -0.021 -0.099 -0.282 -1.286 0.471 RESID 85 (L): 1.213 -0.246 0.607 1.401 -0.821 -0.614 RESID 86 (R): 3.346 0.695 0.583 1.284 -0.688 -0.104 RESID 87 (Y): -2.271 1.130 -0.328 -1.176 2.993 0.611 RESID 88 (G): 2.133 ----- 1.486 0.739 ----- 0.668 RESID 89 (V): -0.296 0.460 -0.783 0.202 0.604 -0.639 RESID 90 (I): -0.534 0.029 -0.717 0.872 0.251 0.134 RESID 91 (A): -0.773 -0.061 -1.827 -0.669 0.917 0.369 RESID 92 (L): ----- 0.062 0.994 0.458 -2.693 ----- RESID 93 (G): 2.192 ----- 0.399 0.009 ----- -0.186 RESID 94 (D): -1.102 0.212 -0.374 1.698 1.313 -0.241 RESID 95 (S): 1.969 -0.262 0.077 -0.166 -1.185 0.339 RESID 96 (S): 4.446 -0.266 -0.463 1.126 -0.885 1.449 RESID 97 (Y): 0.027 0.334 -1.754 -0.610 1.055 -0.172 RESID 98 (V): -3.911 0.220 -0.617 -2.042 0.979 -0.505 RESID 99 (N): 1.633 -0.425 -1.466 -0.291 -1.890 0.163 RESID 100 (F): -0.980 0.258 -1.452 -3.578 1.833 0.153 RESID 101 (C): ----- -0.723 ----- 4.884 -1.082 1.112 RESID 102 (N): ----- -0.178 ----- 0.499 0.059 -0.603 RESID 103 (G): ----- ----- -0.217 0.164 ----- ----- RESID 104 (G): -3.468 ----- -1.656 0.962 ----- -0.583 RESID 105 (K): -1.628 -0.022 0.667 0.406 -0.405 0.175 RESID 106 (Q): 0.518 0.055 0.929 -0.273 0.222 0.206 RESID 107 (F): 3.196 -0.186 0.697 0.193 0.268 0.157 RESID 108 (D): -3.150 -0.300 -1.355 0.877 2.945 0.199 RESID 109 (A): -3.703 -0.114 0.724 0.288 -0.301 0.285 RESID 110 (L): -0.210 0.202 -1.060 0.084 0.789 0.051 RESID 111 (L): 0.040 -0.032 0.694 0.092 -2.151 0.195 RESID 112 (Q): 1.789 0.062 2.632 0.999 0.943 0.571 RESID 113 (E): 4.959 0.078 0.386 0.842 -0.040 0.378 RESID 114 (Q): -1.701 0.351 -2.655 -1.432 -4.417 -0.076 RESID 115 (S): 0.412 -0.259 -1.308 2.054 -3.140 -0.217 RESID 116 (A): -5.473 0.640 -0.042 -1.179 1.683 0.277 RESID 117 (Q): -2.999 0.159 -2.107 -1.169 0.553 0.277 RESID 118 (R): 7.476 -1.876 1.361 1.284 -2.816 0.071 RESID 119 (V): 10.505 -0.443 0.191 0.607 -1.083 0.725 RESID 120 (G): 1.550 ----- -0.987 -1.403 ----- 0.265 RESID 121 (E): -0.850 -0.189 0.815 0.009 0.147 0.031 RESID 122 (M): 2.261 -0.565 0.511 2.432 0.601 0.293 RESID 123 (L): 7.422 -0.080 -1.416 0.619 -1.551 0.496 RESID 124 (L): 1.240 0.409 0.206 0.484 -1.217 0.089 RESID 125 (I): -1.393 -0.032 -0.981 -0.984 -0.081 0.300 RESID 126 (D): -2.118 -0.439 0.623 -2.252 0.255 0.278 RESID 127 (A): 0.909 -0.251 0.235 -0.394 -0.331 0.580 RESID 128 (S): 0.673 -0.012 -0.120 0.654 -0.079 -0.032 RESID 129 (E): 0.819 -0.088 -0.210 -0.060 -0.363 -0.451 RESID 130 (N): -2.123 0.062 -1.719 -0.585 -0.289 -0.215 RESID 131 (P): ----- 0.058 0.282 -0.206 0.676 ----- RESID 132 (E): 0.045 0.139 -1.075 -0.002 0.428 -0.432 RESID 133 (P): ----- -0.210 -0.660 0.221 0.104 ----- RESID 134 (E): 4.431 1.045 -0.342 -1.960 -1.605 1.776 RESID 135 (T): 2.867 -0.041 0.378 -0.078 0.359 0.055 RESID 136 (E): -2.839 0.196 -0.292 -1.614 1.541 0.068 RESID 137 (S): 0.885 -0.181 -0.938 0.491 -1.638 0.557 RESID 138 (N): 2.099 -0.102 0.368 -0.533 -2.861 0.053 RESID 139 (P): ----- 0.119 1.611 0.415 -0.762 ----- RESID 140 (W): -2.153 -0.094 1.244 0.399 1.133 -0.423 RESID 141 (V): 4.518 -0.057 -1.252 -0.518 0.143 0.804 RESID 142 (E): -0.411 -0.168 -0.129 -0.700 -0.135 0.209 RESID 143 (Q): -3.930 0.306 -0.316 0.647 0.570 -0.396 RESID 144 (W): 4.402 -0.608 -0.254 2.257 0.274 0.552 RESID 145 (G): -5.495 ----- 2.209 -0.545 ----- 0.247 RESID 146 (T): -3.346 0.203 -0.035 -1.080 1.262 -0.049 RESID 147 (L): 0.252 -0.103 0.390 -1.337 -0.505 -0.075 RESID 148 (L): -1.220 0.027 -0.893 -0.476 -1.480 -0.390 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 119 Average Difference: -0.121 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 154 Average Difference: -0.012 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 132 Average Difference: 0.138 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 141 Average Difference: -0.040 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 127 Average Difference: -0.014 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 125 Average Difference: -0.085 +/- 0.541 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.740 -0.511 RESID 2 (A): C 173.315 173.315 175.576 -2.261 RESID 2 (A): CA 51.580 51.580 51.472 0.108 RESID 2 (A): CB 20.223 20.223 21.099 -0.876 RESID 3 (E): N 121.874 121.874 120.461 1.413 RESID 3 (E): HA 5.274 5.274 5.582 -0.308 RESID 3 (E): C 174.545 174.545 175.426 -0.881 RESID 3 (E): CA 55.850 55.850 55.063 0.787 RESID 3 (E): CB 31.720 31.720 32.358 -0.638 RESID 3 (E): H 8.696 8.696 8.897 -0.201 RESID 4 (I): N 120.672 120.672 125.466 -4.794 RESID 4 (I): HA 5.109 5.109 4.772 0.337 RESID 4 (I): C 175.463 175.463 174.784 0.679 RESID 4 (I): CA 59.833 59.833 60.061 -0.228 RESID 4 (I): CB 43.670 43.670 40.822 2.848 RESID 4 (I): H 8.860 8.860 9.263 -0.403 RESID 5 (G): N 119.310 119.310 114.371 4.939 RESID 5 (G): C 171.260 171.260 172.821 -1.561 RESID 5 (G): CA 43.820 43.820 43.257 0.563 RESID 5 (G): H 8.469 8.469 7.989 0.480 RESID 6 (I): N 126.915 126.915 125.699 1.216 RESID 6 (I): HA 5.190 5.190 5.029 0.161 RESID 6 (I): C 173.901 173.901 174.416 -0.515 RESID 6 (I): CA 60.000 60.000 60.609 -0.609 RESID 6 (I): CB 38.000 38.000 40.001 -2.001 RESID 6 (I): H 9.056 9.056 9.113 -0.057 RESID 7 (F): N 127.354 127.354 127.177 0.177 RESID 7 (F): HA 4.512 4.512 5.014 -0.502 RESID 7 (F): C 174.230 174.230 174.719 -0.489 RESID 7 (F): CA 58.410 58.410 56.605 1.806 RESID 7 (F): CB 41.728 41.728 40.690 1.038 RESID 7 (F): H 8.960 8.960 9.388 -0.428 RESID 8 (V): HA 5.060 5.060 5.022 0.038 RESID 8 (V): C 175.450 175.450 175.986 -0.536 RESID 8 (V): CA 61.200 61.200 60.355 0.845 RESID 8 (V): CB 34.437 34.437 34.131 0.306 RESID 9 (G): N 115.000 115.000 118.161 -3.161 RESID 9 (G): C 173.150 173.150 172.410 0.740 RESID 9 (G): CA 45.000 45.000 44.611 0.389 RESID 9 (G): H 9.393 9.393 9.040 0.353 RESID 12 (Y): HA 4.695 4.695 4.716 -0.021 RESID 12 (Y): C 176.560 176.560 175.337 1.223 RESID 12 (Y): CA 57.750 57.750 57.442 0.308 RESID 12 (Y): CB 38.000 38.000 39.950 -1.950 RESID 13 (G): N 109.870 109.870 110.034 -0.164 RESID 13 (G): C 175.930 175.930 173.946 1.984 RESID 13 (G): CA 46.000 46.000 44.904 1.096 RESID 13 (G): H 8.500 8.500 7.568 0.932 RESID 17 (L): HA 4.230 4.230 4.587 -0.357 RESID 17 (L): C 179.210 179.210 176.739 2.471 RESID 17 (L): CA 58.400 58.400 55.768 2.632 RESID 17 (L): CB 41.300 41.300 43.629 -2.329 RESID 18 (V): N 117.231 117.231 121.546 -4.315 RESID 18 (V): HA 3.323 3.323 3.550 -0.227 RESID 18 (V): C 178.460 178.460 177.291 1.169 RESID 18 (V): CA 66.866 66.866 66.389 0.477 RESID 18 (V): CB 31.460 31.460 31.510 -0.050 RESID 18 (V): H 7.645 7.645 8.544 -0.899 RESID 19 (A): N 121.820 121.820 121.309 0.511 RESID 19 (A): HA 3.816 3.816 3.921 -0.105 RESID 19 (A): C 178.180 178.180 179.605 -1.425 RESID 19 (A): CA 55.576 55.576 55.233 0.343 RESID 19 (A): CB 20.000 20.000 18.114 1.886 RESID 19 (A): H 8.010 8.010 8.256 -0.246 RESID 20 (E): N 118.960 118.960 118.254 0.706 RESID 20 (E): HA 4.016 4.016 3.992 0.024 RESID 20 (E): C 180.950 180.950 179.356 1.594 RESID 20 (E): CA 59.666 59.666 59.123 0.543 RESID 20 (E): CB 29.300 29.300 29.364 -0.064 RESID 20 (E): H 8.700 8.700 8.012 0.688 RESID 21 (E): N 121.371 121.371 119.457 1.914 RESID 21 (E): HA 4.044 4.044 4.077 -0.033 RESID 21 (E): C 179.419 179.419 178.814 0.605 RESID 21 (E): CA 59.310 59.310 59.194 0.116 RESID 21 (E): CB 29.561 29.561 29.279 0.282 RESID 21 (E): H 8.632 8.632 7.705 0.927 RESID 22 (A): N 121.329 121.329 122.921 -1.592 RESID 22 (A): HA 4.058 4.058 4.071 -0.013 RESID 22 (A): C 178.823 178.823 179.385 -0.562 RESID 22 (A): CA 54.677 54.677 55.691 -1.014 RESID 22 (A): CB 17.643 17.643 18.097 -0.454 RESID 22 (A): H 8.182 8.182 8.620 -0.438 RESID 23 (E): N 119.035 119.035 119.510 -0.475 RESID 23 (E): HA 3.404 3.404 4.034 -0.630 RESID 23 (E): C 178.375 178.375 178.635 -0.260 RESID 23 (E): CA 60.308 60.308 59.730 0.578 RESID 23 (E): CB 28.930 28.930 29.505 -0.575 RESID 23 (E): H 8.387 8.387 8.316 0.071 RESID 24 (A): N 122.207 122.207 122.434 -0.227 RESID 24 (A): HA 4.030 4.030 4.096 -0.066 RESID 24 (A): C 181.132 181.132 179.917 1.215 RESID 24 (A): CA 55.487 55.487 55.091 0.396 RESID 24 (A): CB 18.000 18.000 18.587 -0.588 RESID 24 (A): H 7.535 7.535 7.863 -0.328 RESID 25 (I): N 121.059 121.059 120.045 1.014 RESID 25 (I): HA 3.664 3.664 3.714 -0.050 RESID 25 (I): C 178.419 178.419 177.927 0.492 RESID 25 (I): CA 65.108 65.108 65.996 -0.888 RESID 25 (I): CB 38.963 38.963 38.139 0.825 RESID 25 (I): H 7.800 7.800 8.535 -0.735 RESID 26 (L): N 119.307 119.307 120.608 -1.301 RESID 26 (L): HA 4.176 4.176 4.090 0.086 RESID 26 (L): C 179.863 179.863 179.603 0.260 RESID 26 (L): CA 57.946 57.946 58.260 -0.314 RESID 26 (L): CB 41.140 41.140 41.154 -0.014 RESID 26 (L): H 8.509 8.509 8.621 -0.112 RESID 27 (T): N 117.830 117.830 116.006 1.824 RESID 27 (T): HA 4.524 4.524 4.323 0.201 RESID 27 (T): C 179.027 179.027 176.401 2.626 RESID 27 (T): CA 66.000 66.000 66.599 -0.599 RESID 27 (T): CB 68.600 68.600 68.639 -0.039 RESID 27 (T): H 8.796 8.796 8.510 0.286 RESID 28 (A): N 126.313 126.313 122.534 3.779 RESID 28 (A): HA 4.205 4.205 4.142 0.063 RESID 28 (A): C 179.360 179.360 179.623 -0.263 RESID 28 (A): CA 55.000 55.000 54.266 0.734 RESID 28 (A): CB 17.650 17.650 18.206 -0.556 RESID 28 (A): H 7.832 7.832 7.880 -0.048 RESID 29 (Q): N 115.527 115.527 116.416 -0.889 RESID 29 (Q): HA 4.127 4.127 4.151 -0.024 RESID 29 (Q): C 176.547 176.547 176.965 -0.418 RESID 29 (Q): CA 56.563 56.563 56.745 -0.182 RESID 29 (Q): CB 29.410 29.410 29.632 -0.222 RESID 29 (Q): H 7.353 7.353 8.249 -0.896 RESID 30 (G): N 105.961 105.961 106.365 -0.404 RESID 30 (G): C 174.785 174.785 173.477 1.308 RESID 30 (G): CA 44.500 44.500 44.584 -0.083 RESID 30 (G): H 7.923 7.923 7.677 0.246 RESID 31 (H): N 119.471 119.471 118.578 0.893 RESID 31 (H): HA 4.835 4.835 4.844 -0.009 RESID 31 (H): C 174.665 174.665 173.890 0.775 RESID 31 (H): CA 55.842 55.842 54.936 0.906 RESID 31 (H): CB 32.000 32.000 31.706 0.294 RESID 31 (H): H 7.558 7.558 8.191 -0.633 RESID 32 (K): N 121.854 121.854 121.047 0.807 RESID 32 (K): HA 4.723 4.723 4.566 0.157 RESID 32 (K): C 174.466 174.466 174.354 0.112 RESID 32 (K): CA 54.865 54.865 54.640 0.225 RESID 32 (K): CB 32.960 32.960 32.798 0.162 RESID 32 (K): H 8.665 8.665 8.837 -0.172 RESID 33 (A): N 130.188 130.188 129.801 0.387 RESID 33 (A): HA 5.818 5.818 5.616 0.202 RESID 33 (A): C 175.567 175.567 176.254 -0.687 RESID 33 (A): CA 49.976 49.976 50.651 -0.675 RESID 33 (A): CB 22.297 22.297 21.855 0.443 RESID 33 (A): H 8.837 8.837 7.993 0.844 RESID 34 (T): N 117.164 117.164 116.198 0.966 RESID 34 (T): HA 4.359 4.359 4.621 -0.262 RESID 34 (T): C 171.315 171.315 172.898 -1.583 RESID 34 (T): CA 61.840 61.840 61.004 0.836 RESID 34 (T): CB 71.800 71.800 72.504 -0.704 RESID 34 (T): H 7.826 7.826 8.835 -1.009 RESID 35 (V): N 126.650 126.650 122.606 4.044 RESID 35 (V): HA 4.183 4.183 4.407 -0.224 RESID 35 (V): C 174.675 174.675 174.982 -0.307 RESID 35 (V): CA 61.928 61.928 61.806 0.122 RESID 35 (V): CB 32.650 32.650 32.940 -0.290 RESID 35 (V): H 8.496 8.496 8.271 0.225 RESID 36 (F): N 127.630 127.630 126.414 1.216 RESID 36 (F): HA 4.551 4.551 4.693 -0.142 RESID 36 (F): C 174.347 174.347 174.320 0.027 RESID 36 (F): CA 57.482 57.482 56.620 0.862 RESID 36 (F): CB 40.165 40.165 40.936 -0.771 RESID 36 (F): H 9.164 9.164 9.114 0.050 RESID 37 (E): N 123.516 123.516 124.255 -0.739 RESID 37 (E): HA 4.470 4.470 4.476 -0.006 RESID 37 (E): C 175.954 175.954 176.124 -0.170 RESID 37 (E): CA 55.719 55.719 55.995 -0.276 RESID 37 (E): CB 31.460 31.460 31.473 -0.013 RESID 37 (E): H 8.455 8.455 8.556 -0.101 RESID 38 (D): N 120.395 120.395 121.644 -1.249 RESID 38 (D): HA 4.833 4.833 4.492 0.341 RESID 38 (D): C 173.920 173.920 174.686 -0.766 RESID 38 (D): CA 54.477 54.477 54.002 0.476 RESID 38 (D): CB 40.604 40.604 40.498 0.106 RESID 38 (D): H 9.602 9.602 8.646 0.956 RESID 39 (P): HA 4.680 4.680 4.662 0.018 RESID 39 (P): C 176.274 176.274 176.249 0.025 RESID 39 (P): CA 62.984 62.984 63.462 -0.478 RESID 39 (P): CB 34.400 34.400 33.258 1.142 RESID 40 (E): N 119.026 119.026 120.998 -1.972 RESID 40 (E): HA 4.728 4.728 4.627 0.101 RESID 40 (E): C 177.827 177.827 178.439 -0.612 RESID 40 (E): CA 53.970 53.970 54.141 -0.171 RESID 40 (E): CB 33.400 33.400 31.203 2.197 RESID 40 (E): H 9.178 9.178 9.027 0.151 RESID 41 (L): N 123.708 123.708 123.631 0.077 RESID 41 (L): HA 3.894 3.894 4.250 -0.356 RESID 41 (L): C 178.730 178.730 177.506 1.224 RESID 41 (L): CA 58.407 58.407 57.464 0.943 RESID 41 (L): CB 41.653 41.653 41.685 -0.033 RESID 41 (L): H 9.160 9.160 8.660 0.500 RESID 42 (S): N 110.500 110.500 113.820 -3.320 RESID 42 (S): HA 4.010 4.010 4.235 -0.225 RESID 42 (S): C 176.300 176.300 175.198 1.102 RESID 42 (S): CA 61.600 61.600 60.821 0.779 RESID 42 (S): CB 62.140 62.140 62.855 -0.715 RESID 42 (S): H 8.415 8.415 8.504 -0.089 RESID 43 (D): N 119.770 119.770 120.401 -0.631 RESID 43 (D): HA 4.457 4.457 4.673 -0.216 RESID 43 (D): C 176.150 176.150 176.141 0.009 RESID 43 (D): CA 56.750 56.750 55.873 0.877 RESID 43 (D): CB 42.700 42.700 41.034 1.666 RESID 43 (D): H 7.690 7.690 8.065 -0.375 RESID 44 (W): N 118.500 118.500 121.278 -2.778 RESID 44 (W): HA 4.210 4.210 4.564 -0.354 RESID 44 (W): C 177.150 177.150 177.348 -0.198 RESID 44 (W): CA 59.387 59.387 58.846 0.541 RESID 44 (W): CB 30.310 30.310 30.532 -0.222 RESID 44 (W): H 7.464 7.464 7.656 -0.192 RESID 45 (L): N 114.100 114.100 121.228 -7.128 RESID 45 (L): HA 4.175 4.175 4.033 0.142 RESID 45 (L): C 176.300 176.300 175.620 0.680 RESID 45 (L): CA 59.560 59.560 60.294 -0.734 RESID 45 (L): CB 39.220 39.220 39.461 -0.241 RESID 45 (L): H 7.550 7.550 8.353 -0.803 RESID 46 (P): HA 4.380 4.380 4.230 0.150 RESID 46 (P): C 176.799 176.799 177.240 -0.441 RESID 46 (P): CA 65.287 65.287 64.629 0.659 RESID 46 (P): CB 31.600 31.600 31.149 0.451 RESID 47 (Y): N 113.790 113.790 116.146 -2.356 RESID 47 (Y): HA 4.120 4.120 4.601 -0.481 RESID 47 (Y): C 175.730 175.730 177.933 -2.203 RESID 47 (Y): CA 59.200 59.200 57.395 1.805 RESID 47 (Y): CB 38.016 38.016 37.499 0.517 RESID 47 (Y): H 8.291 8.291 8.238 0.053 RESID 48 (Q): N 116.524 116.524 120.083 -3.559 RESID 48 (Q): HA 3.885 3.885 3.969 -0.084 RESID 48 (Q): C 174.381 174.381 176.083 -1.702 RESID 48 (Q): CA 59.826 59.826 59.417 0.409 RESID 48 (Q): CB 31.000 31.000 28.728 2.272 RESID 48 (Q): H 7.300 7.300 7.504 -0.204 RESID 49 (D): N 114.657 114.657 113.639 1.018 RESID 49 (D): HA 4.687 4.687 4.633 0.054 RESID 49 (D): C 176.307 176.307 175.689 0.618 RESID 49 (D): CA 51.735 51.735 53.846 -2.111 RESID 49 (D): CB 40.200 40.200 41.271 -1.071 RESID 49 (D): H 7.854 7.854 8.392 -0.538 RESID 50 (K): N 123.514 123.514 119.373 4.141 RESID 50 (K): HA 4.590 4.590 4.325 0.265 RESID 50 (K): C 172.964 172.964 175.448 -2.484 RESID 50 (K): CA 54.693 54.693 55.962 -1.269 RESID 50 (K): CB 33.355 33.355 34.433 -1.078 RESID 50 (K): H 7.833 7.833 7.264 0.569 RESID 51 (Y): N 118.375 118.375 115.579 2.796 RESID 51 (Y): HA 6.055 6.055 5.644 0.411 RESID 51 (Y): C 175.875 175.875 176.190 -0.315 RESID 51 (Y): CA 56.421 56.421 56.765 -0.344 RESID 51 (Y): CB 42.477 42.477 42.167 0.310 RESID 51 (Y): H 7.745 7.745 8.454 -0.709 RESID 52 (V): N 112.527 112.527 114.783 -2.256 RESID 52 (V): HA 5.500 5.500 4.984 0.516 RESID 52 (V): C 173.910 173.910 173.989 -0.079 RESID 52 (V): CA 58.696 58.696 60.539 -1.843 RESID 52 (V): CB 36.492 36.492 35.366 1.126 RESID 52 (V): H 8.673 8.673 8.390 0.283 RESID 53 (L): N 124.294 124.294 125.072 -0.778 RESID 53 (L): HA 4.900 4.900 5.348 -0.448 RESID 53 (L): C 175.070 175.070 174.587 0.483 RESID 53 (L): CA 52.566 52.566 53.211 -0.644 RESID 53 (L): CB 45.230 45.230 46.569 -1.339 RESID 53 (L): H 9.137 9.137 9.111 0.026 RESID 54 (V): N 127.850 127.850 126.013 1.837 RESID 54 (V): HA 4.510 4.510 4.745 -0.235 RESID 54 (V): C 174.030 174.030 174.400 -0.370 RESID 54 (V): CA 61.825 61.825 60.372 1.453 RESID 54 (V): CB 32.691 32.691 32.751 -0.060 RESID 54 (V): H 8.619 8.619 8.852 -0.233 RESID 55 (V): N 127.181 127.181 127.582 -0.401 RESID 55 (V): HA 5.085 5.085 4.910 0.175 RESID 55 (V): C 174.942 174.942 174.699 0.243 RESID 55 (V): CA 60.069 60.069 60.696 -0.627 RESID 55 (V): CB 33.222 33.222 33.322 -0.100 RESID 55 (V): H 8.578 8.578 9.044 -0.466 RESID 56 (T): N 117.420 117.420 123.129 -5.709 RESID 56 (T): HA 5.590 5.590 5.016 0.574 RESID 56 (T): C 172.640 172.640 173.269 -0.629 RESID 56 (T): CA 59.359 59.359 61.131 -1.772 RESID 56 (T): CB 70.715 70.715 70.551 0.164 RESID 56 (T): H 8.710 8.710 8.865 -0.155 RESID 57 (S): HA 5.250 5.250 5.125 0.125 RESID 57 (S): CA 57.730 57.730 57.497 0.233 RESID 57 (S): CB 64.500 64.500 64.785 -0.285 RESID 57 (S): H 8.075 8.075 8.534 -0.460 RESID 58 (T): H 7.900 7.900 8.547 -0.647 RESID 59 (T): HA 4.900 4.900 4.200 0.700 RESID 59 (T): CA 61.200 61.200 65.857 -4.657 RESID 59 (T): CB 73.400 73.400 69.387 4.013 RESID 59 (T): H 9.230 9.230 7.654 1.576 RESID 60 (G): CA 46.500 46.500 45.531 0.969 RESID 61 (Q): HA 4.406 4.406 4.014 0.392 RESID 61 (Q): C 175.950 175.950 175.579 0.371 RESID 61 (Q): CA 55.350 55.350 56.975 -1.625 RESID 61 (Q): CB 29.160 29.160 29.394 -0.234 RESID 62 (G): N 108.420 108.420 106.038 2.382 RESID 62 (G): C 173.134 173.134 172.980 0.154 RESID 62 (G): CA 45.784 45.784 44.783 1.000 RESID 62 (G): H 8.073 8.073 7.455 0.618 RESID 63 (D): N 118.400 118.400 120.210 -1.810 RESID 63 (D): HA 4.780 4.780 4.767 0.013 RESID 63 (D): CA 53.296 53.296 52.301 0.995 RESID 63 (D): CB 42.740 42.740 43.683 -0.943 RESID 63 (D): H 7.248 7.248 8.422 -1.174 RESID 64 (L): HA 4.400 4.400 4.612 -0.212 RESID 64 (L): CA 53.150 53.150 51.246 1.904 RESID 64 (L): CB 41.687 41.687 44.209 -2.522 RESID 64 (L): H 8.445 8.445 8.026 0.419 RESID 65 (P): HA 4.293 4.293 4.482 -0.189 RESID 65 (P): CA 62.344 62.344 62.296 0.048 RESID 65 (P): CB 32.480 32.480 32.682 -0.202 RESID 66 (D): N 121.200 121.200 121.592 -0.392 RESID 66 (D): HA 4.260 4.260 4.341 -0.081 RESID 66 (D): CA 57.630 57.630 56.285 1.345 RESID 66 (D): CB 40.800 40.800 40.887 -0.087 RESID 66 (D): H 8.605 8.605 8.189 0.416 RESID 67 (S): HA 4.292 4.292 4.290 0.002 RESID 67 (S): C 175.650 175.650 175.139 0.511 RESID 67 (S): CA 60.500 60.500 60.328 0.172 RESID 67 (S): CB 63.530 63.530 63.850 -0.320 RESID 68 (I): N 120.550 120.550 121.252 -0.702 RESID 68 (I): HA 5.110 5.110 4.434 0.676 RESID 68 (I): C 174.713 174.713 176.565 -1.852 RESID 68 (I): CA 60.400 60.400 60.554 -0.154 RESID 68 (I): CB 43.240 43.240 39.281 3.959 RESID 68 (I): H 7.870 7.870 7.626 0.244 RESID 69 (V): N 125.740 125.740 123.433 2.307 RESID 69 (V): HA 3.745 3.745 3.646 0.099 RESID 69 (V): C 174.500 174.500 174.970 -0.470 RESID 69 (V): CA 68.550 68.550 69.513 -0.963 RESID 69 (V): CB 30.130 30.130 29.355 0.775 RESID 69 (V): H 7.428 7.428 8.149 -0.721 RESID 70 (P): HA 4.292 4.292 4.291 0.001 RESID 70 (P): C 180.820 180.820 178.646 2.174 RESID 70 (P): CA 66.470 66.470 66.225 0.245 RESID 70 (P): CB 30.657 30.657 31.199 -0.542 RESID 71 (L): N 119.467 119.467 119.835 -0.368 RESID 71 (L): HA 3.845 3.845 4.025 -0.180 RESID 71 (L): C 176.489 176.489 178.112 -1.623 RESID 71 (L): CA 58.207 58.207 57.996 0.211 RESID 71 (L): CB 41.486 41.486 41.802 -0.316 RESID 71 (L): H 7.918 7.918 7.625 0.293 RESID 72 (F): N 119.361 119.361 119.571 -0.210 RESID 72 (F): HA 3.145 3.145 3.394 -0.249 RESID 72 (F): C 175.968 175.968 177.141 -1.173 RESID 72 (F): CA 61.821 61.821 61.808 0.013 RESID 72 (F): CB 39.547 39.547 38.676 0.871 RESID 72 (F): H 7.903 7.903 8.835 -0.932 RESID 73 (Q): N 116.100 116.100 117.278 -1.178 RESID 73 (Q): HA 3.527 3.527 3.772 -0.245 RESID 73 (Q): C 177.871 177.871 178.722 -0.851 RESID 73 (Q): CA 58.140 58.140 58.770 -0.631 RESID 73 (Q): CB 28.147 28.147 28.080 0.067 RESID 73 (Q): H 9.042 9.042 8.700 0.342 RESID 74 (G): N 107.110 107.110 108.369 -1.259 RESID 74 (G): C 175.894 175.894 176.477 -0.583 RESID 74 (G): CA 47.280 47.280 46.941 0.339 RESID 74 (G): H 8.045 8.045 8.235 -0.190 RESID 75 (I): N 123.629 123.629 122.786 0.843 RESID 75 (I): HA 3.050 3.050 3.383 -0.333 RESID 75 (I): C 178.622 178.622 177.123 1.499 RESID 75 (I): CA 65.257 65.257 64.863 0.394 RESID 75 (I): CB 37.968 37.968 37.467 0.501 RESID 75 (I): H 8.174 8.174 8.153 0.021 RESID 76 (K): N 119.363 119.363 118.611 0.752 RESID 76 (K): HA 3.305 3.305 3.765 -0.460 RESID 76 (K): C 177.909 177.909 178.290 -0.381 RESID 76 (K): CA 59.705 59.705 59.254 0.451 RESID 76 (K): CB 32.350 32.350 31.896 0.454 RESID 76 (K): H 7.600 7.600 7.499 0.101 RESID 77 (D): N 115.190 115.190 118.291 -3.101 RESID 77 (D): HA 4.482 4.482 4.591 -0.109 RESID 77 (D): C 178.825 178.825 178.456 0.369 RESID 77 (D): CA 56.280 56.280 56.161 0.118 RESID 77 (D): CB 41.190 41.190 41.828 -0.638 RESID 77 (D): H 8.482 8.482 8.322 0.160 RESID 78 (S): N 112.576 112.576 116.070 -3.494 RESID 78 (S): HA 4.728 4.728 4.396 0.332 RESID 78 (S): C 174.556 174.556 174.963 -0.407 RESID 78 (S): CA 60.045 60.045 60.564 -0.519 RESID 78 (S): CB 64.643 64.643 63.883 0.760 RESID 78 (S): H 8.273 8.273 7.970 0.303 RESID 79 (L): N 120.833 120.833 121.042 -0.209 RESID 79 (L): HA 4.815 4.815 4.411 0.404 RESID 79 (L): C 176.251 176.251 178.780 -2.529 RESID 79 (L): CA 53.960 53.960 56.435 -2.475 RESID 79 (L): CB 39.196 39.196 42.395 -3.199 RESID 79 (L): H 7.025 7.025 7.528 -0.503 RESID 80 (G): N 108.861 108.861 106.882 1.979 RESID 80 (G): C 173.623 173.623 173.706 -0.083 RESID 80 (G): CA 46.229 46.229 46.328 -0.099 RESID 80 (G): H 7.499 7.499 8.152 -0.653 RESID 81 (F): N 121.441 121.441 119.365 2.076 RESID 81 (F): HA 5.060 5.060 4.920 0.140 RESID 81 (F): C 174.411 174.411 172.458 1.953 RESID 81 (F): CA 57.211 57.211 56.815 0.396 RESID 81 (F): CB 40.620 40.620 41.925 -1.305 RESID 81 (F): H 8.018 8.018 7.354 0.664 RESID 82 (Q): N 126.480 126.480 122.931 3.549 RESID 82 (Q): HA 4.890 4.890 4.597 0.293 RESID 82 (Q): C 172.700 172.700 173.545 -0.845 RESID 82 (Q): CA 54.177 54.177 51.871 2.306 RESID 82 (Q): CB 32.600 32.600 30.404 2.196 RESID 82 (Q): H 9.588 9.588 7.653 1.935 RESID 83 (P): HA 4.373 4.373 4.166 0.207 RESID 83 (P): C 178.163 178.163 176.651 1.512 RESID 83 (P): CA 63.691 63.691 64.164 -0.473 RESID 83 (P): CB 31.865 31.865 32.486 -0.621 RESID 84 (N): N 116.900 116.900 113.566 3.334 RESID 84 (N): HA 4.769 4.769 4.827 -0.058 RESID 84 (N): C 173.332 173.332 173.732 -0.400 RESID 84 (N): CA 52.560 52.560 52.590 -0.030 RESID 84 (N): CB 39.260 39.260 40.498 -1.238 RESID 84 (N): H 8.578 8.578 8.198 0.380 RESID 85 (L): N 124.380 124.380 122.754 1.626 RESID 85 (L): HA 4.046 4.046 4.186 -0.140 RESID 85 (L): C 175.880 175.880 175.870 0.010 RESID 85 (L): CA 55.842 55.842 54.805 1.037 RESID 85 (L): CB 42.300 42.300 43.194 -0.894 RESID 85 (L): H 7.240 7.240 7.606 -0.366 RESID 86 (R): N 128.715 128.715 123.468 5.247 RESID 86 (R): HA 5.794 5.794 5.654 0.140 RESID 86 (R): C 175.554 175.554 175.581 -0.027 RESID 86 (R): CA 54.442 54.442 53.336 1.106 RESID 86 (R): CB 32.873 32.873 33.402 -0.529 RESID 86 (R): H 7.732 7.732 7.805 -0.073 RESID 87 (Y): N 117.420 117.420 117.655 -0.235 RESID 87 (Y): HA 6.765 6.765 5.862 0.903 RESID 87 (Y): C 172.931 172.931 173.596 -0.665 RESID 87 (Y): CA 55.261 55.261 56.206 -0.945 RESID 87 (Y): CB 44.938 44.938 41.609 3.329 RESID 87 (Y): H 8.783 8.783 8.175 0.608 RESID 88 (G): N 107.765 107.765 105.190 2.575 RESID 88 (G): C 172.621 172.621 171.384 1.237 RESID 88 (G): CA 43.861 43.861 43.630 0.231 RESID 88 (G): H 8.905 8.905 8.678 0.227 RESID 89 (V): N 118.180 118.180 118.456 -0.276 RESID 89 (V): HA 5.001 5.001 5.142 -0.141 RESID 89 (V): C 172.939 172.939 173.017 -0.078 RESID 89 (V): CA 60.999 60.999 59.224 1.776 RESID 89 (V): CB 36.398 36.398 35.371 1.027 RESID 89 (V): H 7.499 7.499 8.396 -0.897 RESID 90 (I): N 125.000 125.000 125.652 -0.652 RESID 90 (I): HA 4.127 4.127 4.115 0.012 RESID 90 (I): C 173.099 173.099 173.696 -0.597 RESID 90 (I): CA 60.488 60.488 59.647 0.841 RESID 90 (I): CB 40.398 40.398 40.139 0.259 RESID 90 (I): H 8.810 8.810 8.654 0.156 RESID 91 (A): N 129.036 129.036 129.988 -0.952 RESID 91 (A): HA 5.326 5.326 5.367 -0.041 RESID 91 (A): C 174.000 174.000 175.830 -1.830 RESID 91 (A): CA 49.000 49.000 49.746 -0.746 RESID 91 (A): CB 22.100 22.100 21.110 0.990 RESID 91 (A): H 9.253 9.253 8.890 0.363 RESID 92 (L): HA 4.931 4.931 5.028 -0.097 RESID 92 (L): C 177.366 177.366 176.525 0.841 RESID 92 (L): CA 54.917 54.917 54.265 0.652 RESID 92 (L): CB 43.400 43.400 46.296 -2.896 RESID 93 (G): N 110.663 110.663 108.392 2.271 RESID 93 (G): C 172.029 172.029 171.865 0.164 RESID 93 (G): CA 45.730 45.730 45.968 -0.238 RESID 93 (G): H 8.687 8.687 8.757 -0.070 RESID 94 (D): N 119.304 119.304 120.638 -1.334 RESID 94 (D): HA 5.260 5.260 5.498 -0.238 RESID 94 (D): C 176.978 176.978 176.909 0.069 RESID 94 (D): CA 53.607 53.607 52.308 1.299 RESID 94 (D): CB 43.000 43.000 42.352 0.647 RESID 94 (D): H 8.129 8.129 8.390 -0.261 RESID 95 (S): N 123.897 123.897 122.651 1.246 RESID 95 (S): HA 3.895 3.895 4.324 -0.429 RESID 95 (S): C 175.243 175.243 175.153 0.090 RESID 95 (S): CA 60.183 60.183 59.067 1.116 RESID 95 (S): CB 61.700 61.700 62.654 -0.953 RESID 95 (S): H 8.878 8.878 9.411 -0.533 RESID 96 (S): N 119.248 119.248 116.427 2.821 RESID 96 (S): HA 4.209 4.209 4.232 -0.023 RESID 96 (S): C 173.900 173.900 175.282 -1.382 RESID 96 (S): CA 60.197 60.197 59.453 0.744 RESID 96 (S): CB 63.000 63.000 63.325 -0.325 RESID 96 (S): H 9.124 9.124 8.219 0.905 RESID 97 (Y): N 120.889 120.889 120.660 0.229 RESID 97 (Y): HA 4.888 4.888 4.425 0.463 RESID 97 (Y): C 175.972 175.972 177.070 -1.098 RESID 97 (Y): CA 55.750 55.750 58.798 -3.048 RESID 97 (Y): CB 39.820 39.820 39.107 0.713 RESID 97 (Y): H 7.664 7.664 7.722 -0.058 RESID 98 (V): N 116.952 116.952 120.072 -3.120 RESID 98 (V): HA 4.060 4.060 3.841 0.219 RESID 98 (V): C 175.969 175.969 176.996 -1.027 RESID 98 (V): CA 62.840 62.840 65.149 -2.309 RESID 98 (V): CB 32.600 32.600 31.752 0.848 RESID 98 (V): H 7.970 7.970 8.445 -0.475 RESID 99 (N): N 118.156 118.156 119.233 -1.077 RESID 99 (N): HA 4.511 4.511 4.873 -0.362 RESID 99 (N): C 174.329 174.329 173.975 0.354 RESID 99 (N): CA 53.031 53.031 52.465 0.565 RESID 99 (N): CB 37.238 37.238 37.171 0.067 RESID 99 (N): H 8.296 8.296 8.399 -0.103 RESID 100 (F): N 118.649 118.649 122.658 -4.009 RESID 100 (F): HA 4.415 4.415 4.364 0.051 RESID 100 (F): C 174.400 174.400 175.682 -1.282 RESID 100 (F): CA 58.190 58.190 60.062 -1.873 RESID 100 (F): CB 39.679 39.679 39.719 -0.040 RESID 100 (F): H 7.855 7.855 7.867 -0.012 RESID 101 (C): HA 3.585 3.585 3.694 -0.109 RESID 101 (C): CA 62.740 62.740 60.055 2.685 RESID 101 (C): CB 26.000 26.000 25.574 0.426 RESID 101 (C): H 9.240 9.240 8.549 0.691 RESID 102 (N): HA 4.220 4.220 4.328 -0.108 RESID 102 (N): CA 57.200 57.200 56.320 0.880 RESID 102 (N): CB 38.600 38.600 38.661 -0.061 RESID 102 (N): H 8.300 8.300 7.985 0.315 RESID 103 (G): C 175.690 175.690 175.740 -0.050 RESID 103 (G): CA 47.350 47.350 47.038 0.312 RESID 104 (G): N 106.150 106.150 109.886 -3.736 RESID 104 (G): C 174.570 174.570 176.213 -1.643 RESID 104 (G): CA 47.350 47.350 46.314 1.036 RESID 104 (G): H 7.108 7.108 7.639 -0.531 RESID 105 (K): N 120.732 120.732 122.514 -1.782 RESID 105 (K): HA 3.937 3.937 3.931 0.006 RESID 105 (K): C 179.706 179.706 179.045 0.661 RESID 105 (K): CA 60.308 60.308 60.080 0.228 RESID 105 (K): CB 31.797 31.797 32.234 -0.437 RESID 105 (K): H 7.708 7.708 7.974 -0.266 RESID 106 (Q): N 119.087 119.087 118.415 0.672 RESID 106 (Q): HA 4.142 4.142 4.128 0.014 RESID 106 (Q): C 179.418 179.418 178.682 0.736 RESID 106 (Q): CA 58.875 58.875 58.452 0.423 RESID 106 (Q): CB 28.759 28.759 28.200 0.559 RESID 106 (Q): H 8.738 8.738 8.397 0.341 RESID 107 (F): N 123.088 123.088 120.780 2.308 RESID 107 (F): HA 4.250 4.250 4.349 -0.099 RESID 107 (F): C 178.403 178.403 177.733 0.670 RESID 107 (F): CA 62.185 62.185 61.954 0.231 RESID 107 (F): CB 39.451 39.451 38.936 0.515 RESID 107 (F): H 7.922 7.922 8.111 -0.189 RESID 108 (D): N 117.118 117.118 120.421 -3.303 RESID 108 (D): HA 4.374 4.374 4.519 -0.145 RESID 108 (D): C 176.973 176.973 178.339 -1.366 RESID 108 (D): CA 58.429 58.429 57.385 1.044 RESID 108 (D): CB 44.123 44.123 40.886 3.237 RESID 108 (D): H 8.305 8.305 8.339 -0.034 RESID 109 (A): N 118.590 118.590 122.608 -4.018 RESID 109 (A): HA 4.050 4.050 4.003 0.047 RESID 109 (A): C 180.430 180.430 179.410 1.020 RESID 109 (A): CA 55.196 55.196 55.269 -0.073 RESID 109 (A): CB 18.107 18.107 18.578 -0.471 RESID 109 (A): H 8.332 8.332 8.155 0.177 RESID 110 (L): N 120.402 120.402 119.546 0.856 RESID 110 (L): HA 4.085 4.085 3.795 0.290 RESID 110 (L): C 177.801 177.801 178.863 -1.062 RESID 110 (L): CA 57.640 57.640 57.763 -0.123 RESID 110 (L): CB 41.756 41.756 40.584 1.172 RESID 110 (L): H 7.868 7.868 8.081 -0.213 RESID 111 (L): N 116.945 116.945 116.786 0.159 RESID 111 (L): HA 3.718 3.718 3.780 -0.062 RESID 111 (L): C 179.838 179.838 179.317 0.521 RESID 111 (L): CA 57.965 57.965 57.425 0.540 RESID 111 (L): CB 38.860 38.860 41.071 -2.211 RESID 111 (L): H 7.704 7.704 7.262 0.442 RESID 112 (Q): N 118.484 118.484 118.134 0.350 RESID 112 (Q): HA 4.141 4.141 4.156 -0.015 RESID 112 (Q): C 181.218 181.218 178.501 2.717 RESID 112 (Q): CA 58.966 58.966 57.814 1.152 RESID 112 (Q): CB 29.260 29.260 28.047 1.213 RESID 112 (Q): H 8.441 8.441 7.882 0.559 RESID 113 (E): N 122.905 122.905 117.567 5.338 RESID 113 (E): HA 4.181 4.181 4.092 0.089 RESID 113 (E): C 178.001 178.001 177.748 0.253 RESID 113 (E): CA 58.985 58.985 57.982 1.003 RESID 113 (E): CB 29.270 29.270 29.411 -0.141 RESID 113 (E): H 8.305 8.305 7.989 0.316 RESID 114 (Q): N 117.332 117.332 116.914 0.418 RESID 114 (Q): HA 4.595 4.595 4.201 0.394 RESID 114 (Q): C 174.538 174.538 176.958 -2.420 RESID 114 (Q): CA 56.417 56.417 57.747 -1.330 RESID 114 (Q): CB 25.830 25.830 30.309 -4.479 RESID 114 (Q): H 7.520 7.520 7.484 0.036 RESID 115 (S): N 109.100 109.100 109.120 -0.020 RESID 115 (S): HA 4.200 4.200 4.538 -0.338 RESID 115 (S): C 172.302 172.302 173.526 -1.224 RESID 115 (S): CA 60.400 60.400 58.402 1.998 RESID 115 (S): CB 61.325 61.325 65.895 -4.570 RESID 115 (S): H 7.950 7.950 7.970 -0.020 RESID 116 (A): N 121.059 121.059 125.801 -4.742 RESID 116 (A): HA 4.794 4.794 4.286 0.508 RESID 116 (A): C 176.774 176.774 175.984 0.790 RESID 116 (A): CA 51.690 51.690 52.202 -0.512 RESID 116 (A): CB 21.365 21.365 20.736 0.629 RESID 116 (A): H 7.813 7.813 8.127 -0.314 RESID 117 (Q): N 118.000 118.000 118.789 -0.789 RESID 117 (Q): HA 4.618 4.618 4.688 -0.070 RESID 117 (Q): C 173.769 173.769 175.102 -1.333 RESID 117 (Q): CA 54.556 54.556 54.389 0.167 RESID 117 (Q): CB 30.735 30.735 31.570 -0.835 RESID 117 (Q): H 8.591 8.591 8.269 0.322 RESID 118 (R): N 127.947 127.947 125.760 2.187 RESID 118 (R): HA 3.308 3.308 3.280 0.028 RESID 118 (R): C 176.758 176.758 176.191 0.567 RESID 118 (R): CA 56.186 56.186 56.416 -0.230 RESID 118 (R): CB 30.310 30.310 31.207 -0.898 RESID 118 (R): H 8.659 8.659 8.861 -0.202 RESID 119 (V): N 131.939 131.939 124.450 7.489 RESID 119 (V): HA 4.113 4.113 4.098 0.015 RESID 119 (V): C 176.775 176.775 175.546 1.229 RESID 119 (V): CA 62.174 62.174 61.845 0.329 RESID 119 (V): CB 32.394 32.394 33.300 -0.906 RESID 119 (V): H 9.520 9.520 8.447 1.073 RESID 120 (G): N 116.074 116.074 107.049 9.025 RESID 120 (G): C 172.757 172.757 174.649 -1.892 RESID 120 (G): CA 43.898 43.898 44.869 -0.971 RESID 120 (G): H 8.755 8.755 8.334 0.421 RESID 121 (E): N 118.754 118.754 120.989 -2.235 RESID 121 (E): HA 4.666 4.666 4.305 0.361 RESID 121 (E): C 177.419 177.419 177.119 0.300 RESID 121 (E): CA 54.491 54.491 57.379 -2.888 RESID 121 (E): CB 31.498 31.498 30.100 1.398 RESID 121 (E): H 8.594 8.594 8.668 -0.074 RESID 122 (M): N 122.642 122.642 120.923 1.719 RESID 122 (M): HA 4.415 4.415 4.808 -0.393 RESID 122 (M): C 175.351 175.351 175.334 0.017 RESID 122 (M): CA 57.024 57.024 54.684 2.340 RESID 122 (M): CB 34.210 34.210 33.304 0.906 RESID 122 (M): H 8.892 8.892 8.501 0.391 RESID 123 (L): N 129.535 129.535 122.545 6.990 RESID 123 (L): HA 4.350 4.350 4.489 -0.139 RESID 123 (L): C 173.124 173.124 174.159 -1.035 RESID 123 (L): CA 53.739 53.739 53.197 0.542 RESID 123 (L): CB 41.078 41.078 43.096 -2.018 RESID 123 (L): H 7.868 7.868 7.439 0.429 RESID 124 (L): N 127.120 127.120 125.948 1.172 RESID 124 (L): HA 5.055 5.055 4.726 0.329 RESID 124 (L): C 176.379 176.379 176.100 0.279 RESID 124 (L): CA 53.550 53.550 53.182 0.368 RESID 124 (L): CB 41.378 41.378 42.918 -1.540 RESID 124 (L): H 8.346 8.346 8.225 0.121 RESID 125 (I): N 124.337 124.337 124.862 -0.525 RESID 125 (I): HA 4.180 4.180 4.265 -0.085 RESID 125 (I): C 174.303 174.303 174.755 -0.452 RESID 125 (I): CA 61.100 61.100 60.789 0.311 RESID 125 (I): CB 39.943 39.943 40.847 -0.904 RESID 125 (I): H 8.974 8.974 8.492 0.482 RESID 126 (D): N 127.113 127.113 128.192 -1.079 RESID 126 (D): HA 5.115 5.115 5.392 -0.277 RESID 126 (D): C 176.766 176.766 176.459 0.307 RESID 126 (D): CA 51.847 51.847 52.429 -0.582 RESID 126 (D): CB 41.100 41.100 41.693 -0.593 RESID 126 (D): H 9.397 9.397 8.875 0.522 RESID 127 (A): N 131.178 131.178 130.953 0.225 RESID 127 (A): HA 4.316 4.316 4.652 -0.336 RESID 127 (A): C 178.530 178.530 178.689 -0.159 RESID 127 (A): CA 53.847 53.847 54.034 -0.187 RESID 127 (A): CB 18.792 18.792 19.192 -0.400 RESID 127 (A): H 9.696 9.696 9.189 0.507 RESID 128 (S): N 112.064 112.064 113.493 -1.429 RESID 128 (S): HA 4.224 4.224 4.316 -0.092 RESID 128 (S): C 175.000 175.000 175.518 -0.518 RESID 128 (S): CA 61.246 61.246 60.151 1.095 RESID 128 (S): CB 63.310 63.310 63.561 -0.251 RESID 128 (S): H 8.373 8.373 8.248 0.125 RESID 129 (E): N 119.468 119.468 120.848 -1.380 RESID 129 (E): HA 4.400 4.400 4.298 0.102 RESID 129 (E): C 175.947 175.947 176.334 -0.387 RESID 129 (E): CA 56.415 56.415 56.793 -0.378 RESID 129 (E): CB 31.730 31.730 31.267 0.463 RESID 129 (E): H 7.267 7.267 7.617 -0.350 RESID 130 (N): N 115.968 115.968 117.144 -1.176 RESID 130 (N): HA 5.166 5.166 5.125 0.042 RESID 130 (N): C 172.000 172.000 173.792 -1.792 RESID 130 (N): CA 50.223 50.223 50.897 -0.674 RESID 130 (N): CB 39.666 39.666 40.232 -0.566 RESID 130 (N): H 8.072 8.072 8.066 0.006 RESID 131 (P): HA 4.550 4.550 4.606 -0.056 RESID 131 (P): C 176.400 176.400 176.013 0.387 RESID 131 (P): CA 63.500 63.500 63.281 0.219 RESID 131 (P): CB 32.300 32.300 32.115 0.185 RESID 132 (E): N 119.000 119.000 118.601 0.399 RESID 132 (E): HA 5.020 5.020 4.918 0.102 RESID 132 (E): C 174.200 174.200 175.491 -1.291 RESID 132 (E): CA 53.000 53.000 53.273 -0.273 RESID 132 (E): CB 29.700 29.700 28.772 0.928 RESID 132 (E): H 7.690 7.690 8.230 -0.540 RESID 133 (P): HA 4.000 4.000 4.229 -0.229 RESID 133 (P): C 177.391 177.391 178.058 -0.667 RESID 133 (P): CA 65.469 65.469 65.250 0.219 RESID 133 (P): CB 32.145 32.145 32.010 0.135 RESID 134 (E): N 122.846 122.846 118.177 4.669 RESID 134 (E): HA 5.220 5.220 4.216 1.004 RESID 134 (E): C 178.385 178.385 178.728 -0.343 RESID 134 (E): CA 57.592 57.592 59.427 -1.835 RESID 134 (E): CB 26.590 26.590 28.198 -1.608 RESID 134 (E): H 10.707 10.707 8.942 1.765 RESID 135 (T): N 113.016 113.016 110.172 2.844 RESID 135 (T): HA 4.182 4.182 4.224 -0.042 RESID 135 (T): C 176.460 176.460 175.951 0.509 RESID 135 (T): CA 64.752 64.752 64.905 -0.153 RESID 135 (T): CB 69.248 69.248 68.969 0.279 RESID 135 (T): H 8.168 8.168 8.095 0.073 RESID 136 (E): N 118.978 118.978 121.510 -2.532 RESID 136 (E): HA 4.564 4.564 4.507 0.057 RESID 136 (E): C 178.370 178.370 178.644 -0.274 RESID 136 (E): CA 56.913 56.913 57.937 -1.024 RESID 136 (E): CB 32.100 32.100 30.829 1.270 RESID 136 (E): H 7.680 7.680 7.636 0.044 RESID 137 (S): N 116.501 116.501 116.076 0.425 RESID 137 (S): HA 4.033 4.033 4.207 -0.174 RESID 137 (S): C 175.670 175.670 176.644 -0.974 RESID 137 (S): CA 62.330 62.330 62.146 0.184 RESID 137 (S): CB 61.380 61.380 62.972 -1.593 RESID 137 (S): H 8.824 8.824 8.457 0.367 RESID 138 (N): N 123.517 123.517 121.175 2.342 RESID 138 (N): HA 4.591 4.591 4.748 -0.157 RESID 138 (N): C 175.700 175.700 175.350 0.350 RESID 138 (N): CA 57.486 57.486 57.774 -0.288 RESID 138 (N): CB 34.253 34.253 37.089 -2.836 RESID 138 (N): H 8.564 8.564 8.193 0.371 RESID 139 (P): HA 4.455 4.455 4.334 0.121 RESID 139 (P): C 180.033 180.033 178.424 1.609 RESID 139 (P): CA 65.610 65.610 65.185 0.425 RESID 139 (P): CB 30.536 30.536 31.306 -0.770 RESID 140 (W): N 119.700 119.700 121.811 -2.111 RESID 140 (W): HA 4.333 4.333 4.405 -0.072 RESID 140 (W): C 179.195 179.195 177.887 1.308 RESID 140 (W): CA 62.180 62.180 61.817 0.363 RESID 140 (W): CB 30.751 30.751 29.528 1.223 RESID 140 (W): H 7.057 7.057 7.703 -0.646 RESID 141 (V): N 122.879 122.879 119.422 3.457 RESID 141 (V): HA 3.736 3.736 3.707 0.029 RESID 141 (V): C 177.416 177.416 178.271 -0.855 RESID 141 (V): CA 66.716 66.716 67.627 -0.911 RESID 141 (V): CB 31.432 31.432 31.589 -0.157 RESID 141 (V): H 9.629 9.629 8.646 0.983 RESID 142 (E): N 119.965 119.965 119.759 0.206 RESID 142 (E): HA 3.732 3.732 3.863 -0.131 RESID 142 (E): C 178.800 178.800 178.904 -0.104 RESID 142 (E): CA 59.332 59.332 59.985 -0.653 RESID 142 (E): CB 29.560 29.560 29.665 -0.105 RESID 142 (E): H 8.551 8.551 8.327 0.224 RESID 143 (Q): N 115.364 115.364 118.916 -3.552 RESID 143 (Q): HA 4.290 4.290 3.970 0.320 RESID 143 (Q): C 177.840 177.840 178.081 -0.241 RESID 143 (Q): CA 59.363 59.363 58.526 0.837 RESID 143 (Q): CB 29.362 29.362 28.722 0.640 RESID 143 (Q): H 7.380 7.380 7.745 -0.365 RESID 144 (W): N 126.680 126.680 122.442 4.238 RESID 144 (W): HA 3.334 3.334 3.945 -0.611 RESID 144 (W): C 178.200 178.200 178.517 -0.317 RESID 144 (W): CA 62.960 62.960 60.638 2.322 RESID 144 (W): CB 28.525 28.525 28.277 0.248 RESID 144 (W): H 9.215 9.215 8.567 0.648 RESID 145 (G): N 100.130 100.130 105.666 -5.536 RESID 145 (G): C 177.391 177.391 174.913 2.478 RESID 145 (G): CA 46.760 46.760 47.074 -0.314 RESID 145 (G): H 8.834 8.834 8.697 0.137 RESID 146 (T): N 110.831 110.831 112.642 -1.811 RESID 146 (T): HA 4.319 4.319 4.118 0.201 RESID 146 (T): C 175.574 175.574 175.737 -0.163 RESID 146 (T): CA 63.260 63.260 64.034 -0.774 RESID 146 (T): CB 69.660 69.660 68.795 0.865 RESID 146 (T): H 7.594 7.594 7.568 0.026 RESID 147 (L): N 120.678 120.678 120.408 0.270 RESID 147 (L): HA 4.058 4.058 4.195 -0.137 RESID 147 (L): C 177.176 177.176 176.825 0.351 RESID 147 (L): CA 54.314 54.314 55.290 -0.976 RESID 147 (L): CB 41.228 41.228 41.421 -0.193 RESID 147 (L): H 7.458 7.458 7.549 -0.091 RESID 148 (L): N 117.062 117.062 118.187 -1.125 RESID 148 (L): HA 3.718 3.718 3.671 0.047 RESID 148 (L): C 175.570 175.570 176.493 -0.923 RESID 148 (L): CA 53.951 53.951 54.397 -0.446 RESID 148 (L): CB 39.600 39.600 41.141 -1.541 RESID 148 (L): H 6.482 6.482 6.759 -0.277 N HA C CA CB H RESID 3 (E): 1.413 -0.308 -0.881 0.787 -0.638 -0.201 RESID 4 (I): -4.794 0.337 0.679 -0.228 2.848 -0.403 RESID 5 (G): 4.939 ----- -1.561 0.563 ----- 0.480 RESID 6 (I): 1.216 0.161 -0.515 -0.609 -2.001 -0.057 RESID 7 (F): 0.177 -0.502 -0.489 1.806 1.038 -0.428 RESID 8 (V): ----- 0.038 -0.536 0.845 0.306 ----- RESID 9 (G): -3.161 ----- 0.740 0.389 ----- 0.353 RESID 12 (Y): ----- -0.021 1.223 0.308 -1.950 ----- RESID 13 (G): -0.164 ----- 1.984 1.096 ----- 0.932 RESID 17 (L): ----- -0.357 2.471 2.632 -2.329 ----- RESID 18 (V): -4.315 -0.227 1.169 0.477 -0.050 -0.899 RESID 19 (A): 0.511 -0.105 -1.425 0.343 1.886 -0.246 RESID 20 (E): 0.706 0.024 1.594 0.543 -0.064 0.688 RESID 21 (E): 1.914 -0.033 0.605 0.116 0.282 0.927 RESID 22 (A): -1.592 -0.013 -0.562 -1.014 -0.454 -0.438 RESID 23 (E): -0.475 -0.630 -0.260 0.578 -0.575 0.071 RESID 24 (A): -0.227 -0.066 1.215 0.396 -0.588 -0.328 RESID 25 (I): 1.014 -0.050 0.492 -0.888 0.825 -0.735 RESID 26 (L): -1.301 0.086 0.260 -0.314 -0.014 -0.112 RESID 27 (T): 1.824 0.201 2.626 -0.599 -0.039 0.286 RESID 28 (A): 3.779 0.063 -0.263 0.734 -0.556 -0.048 RESID 29 (Q): -0.889 -0.024 -0.418 -0.182 -0.222 -0.896 RESID 30 (G): -0.404 ----- 1.308 -0.083 ----- 0.246 RESID 31 (H): 0.893 -0.009 0.775 0.906 0.294 -0.633 RESID 32 (K): 0.807 0.157 0.112 0.225 0.162 -0.172 RESID 33 (A): 0.387 0.202 -0.687 -0.675 0.443 0.844 RESID 34 (T): 0.966 -0.262 -1.583 0.836 -0.704 -1.009 RESID 35 (V): 4.044 -0.224 -0.307 0.122 -0.290 0.225 RESID 36 (F): 1.216 -0.142 0.027 0.862 -0.771 0.050 RESID 37 (E): -0.739 -0.006 -0.170 -0.276 -0.013 -0.101 RESID 38 (D): -1.249 0.341 -0.766 0.476 0.106 0.956 RESID 39 (P): ----- 0.018 0.025 -0.478 1.142 ----- RESID 40 (E): -1.972 0.101 -0.612 -0.171 2.197 0.151 RESID 41 (L): 0.077 -0.356 1.224 0.943 -0.033 0.500 RESID 42 (S): -3.320 -0.225 1.102 0.779 -0.715 -0.089 RESID 43 (D): -0.631 -0.216 0.009 0.877 1.666 -0.375 RESID 44 (W): -2.778 -0.354 -0.198 0.541 -0.222 -0.192 RESID 45 (L): -7.128 0.142 0.680 -0.734 -0.241 -0.803 RESID 46 (P): ----- 0.150 -0.441 0.659 0.451 ----- RESID 47 (Y): -2.356 -0.481 -2.203 1.805 0.517 0.053 RESID 48 (Q): -3.559 -0.084 -1.702 0.409 2.272 -0.204 RESID 49 (D): 1.018 0.054 0.618 -2.111 -1.071 -0.538 RESID 50 (K): 4.141 0.265 -2.484 -1.269 -1.078 0.569 RESID 51 (Y): 2.796 0.411 -0.315 -0.344 0.310 -0.709 RESID 52 (V): -2.256 0.516 -0.079 -1.843 1.126 0.283 RESID 53 (L): -0.778 -0.448 0.483 -0.644 -1.339 0.026 RESID 54 (V): 1.837 -0.235 -0.370 1.453 -0.060 -0.233 RESID 55 (V): -0.401 0.175 0.243 -0.627 -0.100 -0.466 RESID 56 (T): -5.709 0.574 -0.629 -1.772 0.164 -0.155 RESID 57 (S): ----- 0.125 ----- 0.233 -0.285 -0.460 RESID 58 (T): ----- ----- ----- ----- ----- -0.647 RESID 59 (T): ----- 0.700 ----- -4.657 4.013 1.576 RESID 60 (G): ----- ----- ----- 0.969 ----- ----- RESID 61 (Q): ----- 0.392 0.371 -1.625 -0.234 ----- RESID 62 (G): 2.382 ----- 0.154 1.000 ----- 0.618 RESID 63 (D): -1.810 0.013 ----- 0.995 -0.943 -1.174 RESID 64 (L): ----- -0.212 ----- 1.904 -2.522 0.419 RESID 65 (P): ----- -0.189 ----- 0.048 -0.202 ----- RESID 66 (D): -0.392 -0.081 ----- 1.345 -0.087 0.416 RESID 67 (S): ----- 0.002 0.511 0.172 -0.320 ----- RESID 68 (I): -0.702 0.676 -1.852 -0.154 3.959 0.244 RESID 69 (V): 2.307 0.099 -0.470 -0.963 0.775 -0.721 RESID 70 (P): ----- 0.001 2.174 0.245 -0.542 ----- RESID 71 (L): -0.368 -0.180 -1.623 0.211 -0.316 0.293 RESID 72 (F): -0.210 -0.249 -1.173 0.013 0.871 -0.932 RESID 73 (Q): -1.178 -0.245 -0.851 -0.631 0.067 0.342 RESID 74 (G): -1.259 ----- -0.583 0.339 ----- -0.190 RESID 75 (I): 0.843 -0.333 1.499 0.394 0.501 0.021 RESID 76 (K): 0.752 -0.460 -0.381 0.451 0.454 0.101 RESID 77 (D): -3.101 -0.109 0.369 0.118 -0.638 0.160 RESID 78 (S): -3.494 0.332 -0.407 -0.519 0.760 0.303 RESID 79 (L): -0.209 0.404 -2.529 -2.475 -3.199 -0.503 RESID 80 (G): 1.979 ----- -0.083 -0.099 ----- -0.653 RESID 81 (F): 2.076 0.140 1.953 0.396 -1.305 0.664 RESID 82 (Q): 3.549 0.293 -0.845 2.306 2.196 1.935 RESID 83 (P): ----- 0.207 1.512 -0.473 -0.621 ----- RESID 84 (N): 3.334 -0.058 -0.400 -0.030 -1.238 0.380 RESID 85 (L): 1.626 -0.140 0.010 1.037 -0.894 -0.366 RESID 86 (R): 5.247 0.140 -0.027 1.106 -0.529 -0.073 RESID 87 (Y): -0.235 0.903 -0.665 -0.945 3.329 0.608 RESID 88 (G): 2.575 ----- 1.237 0.231 ----- 0.227 RESID 89 (V): -0.276 -0.141 -0.078 1.776 1.027 -0.897 RESID 90 (I): -0.652 0.012 -0.597 0.841 0.259 0.156 RESID 91 (A): -0.952 -0.041 -1.830 -0.746 0.990 0.363 RESID 92 (L): ----- -0.097 0.841 0.652 -2.896 ----- RESID 93 (G): 2.271 ----- 0.164 -0.238 ----- -0.070 RESID 94 (D): -1.334 -0.238 0.069 1.299 0.647 -0.261 RESID 95 (S): 1.246 -0.429 0.090 1.116 -0.953 -0.533 RESID 96 (S): 2.821 -0.023 -1.382 0.744 -0.325 0.905 RESID 97 (Y): 0.229 0.463 -1.098 -3.048 0.713 -0.058 RESID 98 (V): -3.120 0.219 -1.027 -2.309 0.848 -0.475 RESID 99 (N): -1.077 -0.362 0.354 0.565 0.067 -0.103 RESID 100 (F): -4.009 0.051 -1.282 -1.873 -0.040 -0.012 RESID 101 (C): ----- -0.109 ----- 2.685 0.426 0.691 RESID 102 (N): ----- -0.108 ----- 0.880 -0.061 0.315 RESID 103 (G): ----- ----- -0.050 0.312 ----- ----- RESID 104 (G): -3.736 ----- -1.643 1.036 ----- -0.531 RESID 105 (K): -1.782 0.006 0.661 0.228 -0.437 -0.266 RESID 106 (Q): 0.672 0.014 0.736 0.423 0.559 0.341 RESID 107 (F): 2.308 -0.099 0.670 0.231 0.515 -0.189 RESID 108 (D): -3.303 -0.145 -1.366 1.044 3.237 -0.034 RESID 109 (A): -4.018 0.047 1.020 -0.073 -0.471 0.177 RESID 110 (L): 0.856 0.290 -1.062 -0.123 1.172 -0.213 RESID 111 (L): 0.159 -0.062 0.521 0.540 -2.211 0.442 RESID 112 (Q): 0.350 -0.015 2.717 1.152 1.213 0.559 RESID 113 (E): 5.338 0.089 0.253 1.003 -0.141 0.316 RESID 114 (Q): 0.418 0.394 -2.420 -1.330 -4.479 0.036 RESID 115 (S): -0.020 -0.338 -1.224 1.998 -4.570 -0.020 RESID 116 (A): -4.742 0.508 0.790 -0.512 0.629 -0.314 RESID 117 (Q): -0.789 -0.070 -1.333 0.167 -0.835 0.322 RESID 118 (R): 2.187 0.028 0.567 -0.230 -0.898 -0.202 RESID 119 (V): 7.489 0.015 1.229 0.329 -0.906 1.073 RESID 120 (G): 9.025 ----- -1.892 -0.971 ----- 0.421 RESID 121 (E): -2.235 0.361 0.300 -2.888 1.398 -0.074 RESID 122 (M): 1.719 -0.393 0.017 2.340 0.906 0.391 RESID 123 (L): 6.990 -0.139 -1.035 0.542 -2.018 0.429 RESID 124 (L): 1.172 0.329 0.279 0.368 -1.540 0.121 RESID 125 (I): -0.525 -0.085 -0.452 0.311 -0.904 0.482 RESID 126 (D): -1.079 -0.277 0.307 -0.582 -0.593 0.522 RESID 127 (A): 0.225 -0.336 -0.159 -0.187 -0.400 0.507 RESID 128 (S): -1.429 -0.092 -0.518 1.095 -0.251 0.125 RESID 129 (E): -1.380 0.102 -0.387 -0.378 0.463 -0.350 RESID 130 (N): -1.176 0.042 -1.792 -0.674 -0.566 0.006 RESID 131 (P): ----- -0.056 0.387 0.219 0.185 ----- RESID 132 (E): 0.399 0.102 -1.291 -0.273 0.928 -0.540 RESID 133 (P): ----- -0.229 -0.667 0.219 0.135 ----- RESID 134 (E): 4.669 1.004 -0.343 -1.835 -1.608 1.765 RESID 135 (T): 2.844 -0.042 0.509 -0.153 0.279 0.073 RESID 136 (E): -2.532 0.057 -0.274 -1.024 1.270 0.044 RESID 137 (S): 0.425 -0.174 -0.974 0.184 -1.593 0.367 RESID 138 (N): 2.342 -0.157 0.350 -0.288 -2.836 0.371 RESID 139 (P): ----- 0.121 1.609 0.425 -0.770 ----- RESID 140 (W): -2.111 -0.072 1.308 0.363 1.223 -0.646 RESID 141 (V): 3.457 0.029 -0.855 -0.911 -0.157 0.983 RESID 142 (E): 0.206 -0.131 -0.104 -0.653 -0.105 0.224 RESID 143 (Q): -3.552 0.320 -0.241 0.837 0.640 -0.365 RESID 144 (W): 4.238 -0.611 -0.317 2.322 0.248 0.648 RESID 145 (G): -5.536 ----- 2.478 -0.314 ----- 0.137 RESID 146 (T): -1.811 0.201 -0.163 -0.774 0.865 0.026 RESID 147 (L): 0.270 -0.137 0.351 -0.976 -0.193 -0.091 RESID 148 (L): -1.125 0.047 -0.923 -0.446 -1.541 -0.277 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 119 Average Difference: -0.077 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 154 Average Difference: -0.014 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 132 Average Difference: 0.094 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 141 Average Difference: -0.093 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 127 Average Difference: 0.074 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 125 Average Difference: -0.053 +/- 0.542 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.641 -0.412 RESID 2 (A): C 173.315 173.315 175.912 -2.597 RESID 2 (A): CA 51.580 51.580 51.406 0.174 RESID 2 (A): CB 20.223 20.223 19.990 0.233 RESID 3 (E): N 121.874 121.874 119.880 1.994 RESID 3 (E): HA 5.274 5.274 5.529 -0.255 RESID 3 (E): C 174.545 174.545 175.563 -1.018 RESID 3 (E): CA 55.850 55.850 55.498 0.352 RESID 3 (E): CB 31.720 31.720 31.910 -0.190 RESID 3 (E): H 8.696 8.696 8.781 -0.085 RESID 4 (I): N 120.672 120.672 125.164 -4.492 RESID 4 (I): HA 5.109 5.109 4.639 0.469 RESID 4 (I): C 175.463 175.463 174.675 0.788 RESID 4 (I): CA 59.833 59.833 60.001 -0.168 RESID 4 (I): CB 43.670 43.670 40.770 2.900 RESID 4 (I): H 8.860 8.860 9.126 -0.266 RESID 5 (G): N 119.310 119.310 114.167 5.143 RESID 5 (G): C 171.260 171.260 172.705 -1.445 RESID 5 (G): CA 43.820 43.820 43.173 0.647 RESID 5 (G): H 8.469 8.469 7.994 0.475 RESID 6 (I): N 126.915 126.915 125.856 1.059 RESID 6 (I): HA 5.190 5.190 4.914 0.276 RESID 6 (I): C 173.901 173.901 174.368 -0.467 RESID 6 (I): CA 60.000 60.000 60.592 -0.592 RESID 6 (I): CB 38.000 38.000 39.601 -1.601 RESID 6 (I): H 9.056 9.056 9.048 0.008 RESID 7 (F): N 127.354 127.354 127.305 0.049 RESID 7 (F): HA 4.512 4.512 5.208 -0.696 RESID 7 (F): C 174.230 174.230 174.828 -0.598 RESID 7 (F): CA 58.410 58.410 56.530 1.880 RESID 7 (F): CB 41.728 41.728 40.668 1.060 RESID 7 (F): H 8.960 8.960 9.387 -0.427 RESID 8 (V): HA 5.060 5.060 4.972 0.088 RESID 8 (V): C 175.450 175.450 175.975 -0.525 RESID 8 (V): CA 61.200 61.200 60.230 0.970 RESID 8 (V): CB 34.437 34.437 34.194 0.243 RESID 9 (G): N 115.000 115.000 118.439 -3.439 RESID 9 (G): C 173.150 173.150 172.707 0.443 RESID 9 (G): CA 45.000 45.000 44.575 0.425 RESID 9 (G): H 9.393 9.393 9.037 0.356 RESID 12 (Y): HA 4.695 4.695 4.648 0.047 RESID 12 (Y): C 176.560 176.560 176.191 0.369 RESID 12 (Y): CA 57.750 57.750 56.971 0.779 RESID 12 (Y): CB 38.000 38.000 38.222 -0.222 RESID 13 (G): N 109.870 109.870 109.059 0.811 RESID 13 (G): C 175.930 175.930 175.079 0.851 RESID 13 (G): CA 46.000 46.000 45.234 0.766 RESID 13 (G): H 8.500 8.500 8.300 0.200 RESID 17 (L): HA 4.230 4.230 4.105 0.125 RESID 17 (L): C 179.210 179.210 178.371 0.839 RESID 17 (L): CA 58.400 58.400 57.748 0.652 RESID 17 (L): CB 41.300 41.300 41.246 0.054 RESID 18 (V): N 117.231 117.231 117.335 -0.104 RESID 18 (V): HA 3.323 3.323 3.631 -0.308 RESID 18 (V): C 178.460 178.460 177.998 0.462 RESID 18 (V): CA 66.866 66.866 65.742 1.124 RESID 18 (V): CB 31.460 31.460 30.591 0.869 RESID 18 (V): H 7.645 7.645 7.864 -0.219 RESID 19 (A): N 121.820 121.820 121.973 -0.153 RESID 19 (A): HA 3.816 3.816 3.968 -0.152 RESID 19 (A): C 178.180 178.180 179.389 -1.209 RESID 19 (A): CA 55.576 55.576 55.688 -0.112 RESID 19 (A): CB 20.000 20.000 18.108 1.892 RESID 19 (A): H 8.010 8.010 8.193 -0.183 RESID 20 (E): N 118.960 118.960 118.568 0.392 RESID 20 (E): HA 4.016 4.016 3.990 0.026 RESID 20 (E): C 180.950 180.950 179.360 1.590 RESID 20 (E): CA 59.666 59.666 59.114 0.552 RESID 20 (E): CB 29.300 29.300 29.289 0.011 RESID 20 (E): H 8.700 8.700 7.906 0.794 RESID 21 (E): N 121.371 121.371 119.427 1.944 RESID 21 (E): HA 4.044 4.044 4.088 -0.044 RESID 21 (E): C 179.419 179.419 178.792 0.627 RESID 21 (E): CA 59.310 59.310 59.114 0.197 RESID 21 (E): CB 29.561 29.561 29.292 0.269 RESID 21 (E): H 8.632 8.632 8.040 0.592 RESID 22 (A): N 121.329 121.329 122.954 -1.625 RESID 22 (A): HA 4.058 4.058 4.047 0.011 RESID 22 (A): C 178.823 178.823 179.405 -0.582 RESID 22 (A): CA 54.677 54.677 55.647 -0.970 RESID 22 (A): CB 17.643 17.643 18.059 -0.416 RESID 22 (A): H 8.182 8.182 8.583 -0.401 RESID 23 (E): N 119.035 119.035 119.567 -0.532 RESID 23 (E): HA 3.404 3.404 3.995 -0.591 RESID 23 (E): C 178.375 178.375 178.299 0.076 RESID 23 (E): CA 60.308 60.308 59.808 0.500 RESID 23 (E): CB 28.930 28.930 29.550 -0.620 RESID 23 (E): H 8.387 8.387 8.406 -0.019 RESID 24 (A): N 122.207 122.207 122.002 0.205 RESID 24 (A): HA 4.030 4.030 4.092 -0.062 RESID 24 (A): C 181.132 181.132 180.079 1.053 RESID 24 (A): CA 55.487 55.487 55.039 0.448 RESID 24 (A): CB 18.000 18.000 18.562 -0.562 RESID 24 (A): H 7.535 7.535 7.928 -0.393 RESID 25 (I): N 121.059 121.059 120.030 1.029 RESID 25 (I): HA 3.664 3.664 3.687 -0.023 RESID 25 (I): C 178.419 178.419 177.872 0.547 RESID 25 (I): CA 65.108 65.108 66.021 -0.913 RESID 25 (I): CB 38.963 38.963 38.094 0.869 RESID 25 (I): H 7.800 7.800 8.548 -0.748 RESID 26 (L): N 119.307 119.307 120.630 -1.323 RESID 26 (L): HA 4.176 4.176 4.078 0.098 RESID 26 (L): C 179.863 179.863 179.714 0.149 RESID 26 (L): CA 57.946 57.946 58.356 -0.410 RESID 26 (L): CB 41.140 41.140 41.226 -0.086 RESID 26 (L): H 8.509 8.509 8.434 0.075 RESID 27 (T): N 117.830 117.830 115.419 2.411 RESID 27 (T): HA 4.524 4.524 4.339 0.185 RESID 27 (T): C 179.027 179.027 176.341 2.686 RESID 27 (T): CA 66.000 66.000 66.579 -0.579 RESID 27 (T): CB 68.600 68.600 68.629 -0.029 RESID 27 (T): H 8.796 8.796 8.659 0.137 RESID 28 (A): N 126.313 126.313 122.658 3.655 RESID 28 (A): HA 4.205 4.205 4.184 0.021 RESID 28 (A): C 179.360 179.360 179.406 -0.046 RESID 28 (A): CA 55.000 55.000 54.108 0.893 RESID 28 (A): CB 17.650 17.650 18.171 -0.521 RESID 28 (A): H 7.832 7.832 7.794 0.038 RESID 29 (Q): N 115.527 115.527 116.658 -1.131 RESID 29 (Q): HA 4.127 4.127 4.101 0.026 RESID 29 (Q): C 176.547 176.547 177.019 -0.472 RESID 29 (Q): CA 56.563 56.563 57.369 -0.806 RESID 29 (Q): CB 29.410 29.410 29.654 -0.244 RESID 29 (Q): H 7.353 7.353 8.131 -0.778 RESID 30 (G): N 105.961 105.961 103.590 2.371 RESID 30 (G): C 174.785 174.785 174.203 0.582 RESID 30 (G): CA 44.500 44.500 44.598 -0.098 RESID 30 (G): H 7.923 7.923 7.607 0.316 RESID 31 (H): N 119.471 119.471 119.388 0.083 RESID 31 (H): HA 4.835 4.835 4.613 0.222 RESID 31 (H): C 174.665 174.665 174.262 0.403 RESID 31 (H): CA 55.842 55.842 55.849 -0.007 RESID 31 (H): CB 32.000 32.000 31.273 0.727 RESID 31 (H): H 7.558 7.558 8.092 -0.534 RESID 32 (K): N 121.854 121.854 120.980 0.874 RESID 32 (K): HA 4.723 4.723 4.623 0.100 RESID 32 (K): C 174.466 174.466 174.366 0.100 RESID 32 (K): CA 54.865 54.865 54.507 0.358 RESID 32 (K): CB 32.960 32.960 32.624 0.336 RESID 32 (K): H 8.665 8.665 8.734 -0.069 RESID 33 (A): N 130.188 130.188 130.215 -0.027 RESID 33 (A): HA 5.818 5.818 5.609 0.209 RESID 33 (A): C 175.567 175.567 176.146 -0.579 RESID 33 (A): CA 49.976 49.976 50.293 -0.317 RESID 33 (A): CB 22.297 22.297 21.779 0.518 RESID 33 (A): H 8.837 8.837 8.570 0.267 RESID 34 (T): N 117.164 117.164 116.537 0.627 RESID 34 (T): HA 4.359 4.359 4.583 -0.224 RESID 34 (T): C 171.315 171.315 172.759 -1.444 RESID 34 (T): CA 61.840 61.840 61.374 0.466 RESID 34 (T): CB 71.800 71.800 72.344 -0.544 RESID 34 (T): H 7.826 7.826 8.851 -1.025 RESID 35 (V): N 126.650 126.650 122.716 3.934 RESID 35 (V): HA 4.183 4.183 4.468 -0.285 RESID 35 (V): C 174.675 174.675 175.037 -0.362 RESID 35 (V): CA 61.928 61.928 61.764 0.164 RESID 35 (V): CB 32.650 32.650 32.932 -0.282 RESID 35 (V): H 8.496 8.496 8.262 0.234 RESID 36 (F): N 127.630 127.630 126.486 1.144 RESID 36 (F): HA 4.551 4.551 4.731 -0.180 RESID 36 (F): C 174.347 174.347 174.372 -0.025 RESID 36 (F): CA 57.482 57.482 56.605 0.877 RESID 36 (F): CB 40.165 40.165 40.782 -0.617 RESID 36 (F): H 9.164 9.164 9.164 0.000 RESID 37 (E): N 123.516 123.516 124.081 -0.565 RESID 37 (E): HA 4.470 4.470 4.484 -0.014 RESID 37 (E): C 175.954 175.954 175.917 0.037 RESID 37 (E): CA 55.719 55.719 55.918 -0.199 RESID 37 (E): CB 31.460 31.460 31.273 0.187 RESID 37 (E): H 8.455 8.455 8.608 -0.153 RESID 38 (D): N 120.395 120.395 122.210 -1.815 RESID 38 (D): HA 4.833 4.833 4.428 0.405 RESID 38 (D): C 173.920 173.920 174.514 -0.594 RESID 38 (D): CA 54.477 54.477 54.055 0.422 RESID 38 (D): CB 40.604 40.604 40.472 0.132 RESID 38 (D): H 9.602 9.602 8.725 0.877 RESID 39 (P): HA 4.680 4.680 4.526 0.154 RESID 39 (P): C 176.274 176.274 176.398 -0.124 RESID 39 (P): CA 62.984 62.984 63.741 -0.757 RESID 39 (P): CB 34.400 34.400 32.755 1.645 RESID 40 (E): N 119.026 119.026 122.996 -3.970 RESID 40 (E): HA 4.728 4.728 4.462 0.266 RESID 40 (E): C 177.827 177.827 177.099 0.728 RESID 40 (E): CA 53.970 53.970 55.251 -1.281 RESID 40 (E): CB 33.400 33.400 30.986 2.414 RESID 40 (E): H 9.178 9.178 8.722 0.456 RESID 41 (L): N 123.708 123.708 124.981 -1.273 RESID 41 (L): HA 3.894 3.894 4.145 -0.251 RESID 41 (L): C 178.730 178.730 178.176 0.554 RESID 41 (L): CA 58.407 58.407 57.790 0.617 RESID 41 (L): CB 41.653 41.653 41.809 -0.156 RESID 41 (L): H 9.160 9.160 8.820 0.340 RESID 42 (S): N 110.500 110.500 114.367 -3.867 RESID 42 (S): HA 4.010 4.010 4.276 -0.266 RESID 42 (S): C 176.300 176.300 175.041 1.259 RESID 42 (S): CA 61.600 61.600 60.753 0.847 RESID 42 (S): CB 62.140 62.140 62.784 -0.644 RESID 42 (S): H 8.415 8.415 8.558 -0.143 RESID 43 (D): N 119.770 119.770 120.553 -0.783 RESID 43 (D): HA 4.457 4.457 4.710 -0.253 RESID 43 (D): C 176.150 176.150 176.147 0.003 RESID 43 (D): CA 56.750 56.750 55.204 1.546 RESID 43 (D): CB 42.700 42.700 41.115 1.585 RESID 43 (D): H 7.690 7.690 7.890 -0.200 RESID 44 (W): N 118.500 118.500 121.327 -2.827 RESID 44 (W): HA 4.210 4.210 4.310 -0.100 RESID 44 (W): C 177.150 177.150 177.451 -0.301 RESID 44 (W): CA 59.387 59.387 59.390 -0.003 RESID 44 (W): CB 30.310 30.310 29.740 0.570 RESID 44 (W): H 7.464 7.464 7.251 0.213 RESID 45 (L): N 114.100 114.100 120.649 -6.549 RESID 45 (L): HA 4.175 4.175 4.041 0.134 RESID 45 (L): C 176.300 176.300 175.602 0.698 RESID 45 (L): CA 59.560 59.560 60.200 -0.640 RESID 45 (L): CB 39.220 39.220 39.454 -0.234 RESID 45 (L): H 7.550 7.550 8.374 -0.824 RESID 46 (P): HA 4.380 4.380 4.173 0.207 RESID 46 (P): C 176.799 176.799 177.250 -0.451 RESID 46 (P): CA 65.287 65.287 64.541 0.746 RESID 46 (P): CB 31.600 31.600 31.127 0.473 RESID 47 (Y): N 113.790 113.790 115.395 -1.605 RESID 47 (Y): HA 4.120 4.120 4.626 -0.506 RESID 47 (Y): C 175.730 175.730 178.053 -2.323 RESID 47 (Y): CA 59.200 59.200 57.150 2.050 RESID 47 (Y): CB 38.016 38.016 37.297 0.719 RESID 47 (Y): H 8.291 8.291 8.082 0.209 RESID 48 (Q): N 116.524 116.524 120.450 -3.926 RESID 48 (Q): HA 3.885 3.885 3.978 -0.093 RESID 48 (Q): C 174.381 174.381 176.167 -1.786 RESID 48 (Q): CA 59.826 59.826 59.721 0.105 RESID 48 (Q): CB 31.000 31.000 28.726 2.274 RESID 48 (Q): H 7.300 7.300 7.478 -0.178 RESID 49 (D): N 114.657 114.657 113.616 1.041 RESID 49 (D): HA 4.687 4.687 4.633 0.054 RESID 49 (D): C 176.307 176.307 175.690 0.617 RESID 49 (D): CA 51.735 51.735 53.873 -2.138 RESID 49 (D): CB 40.200 40.200 41.193 -0.993 RESID 49 (D): H 7.854 7.854 8.506 -0.652 RESID 50 (K): N 123.514 123.514 117.624 5.890 RESID 50 (K): HA 4.590 4.590 4.330 0.260 RESID 50 (K): C 172.964 172.964 175.038 -2.074 RESID 50 (K): CA 54.693 54.693 55.457 -0.764 RESID 50 (K): CB 33.355 33.355 35.000 -1.645 RESID 50 (K): H 7.833 7.833 7.489 0.344 RESID 51 (Y): N 118.375 118.375 115.437 2.938 RESID 51 (Y): HA 6.055 6.055 5.713 0.342 RESID 51 (Y): C 175.875 175.875 175.769 0.106 RESID 51 (Y): CA 56.421 56.421 56.294 0.127 RESID 51 (Y): CB 42.477 42.477 42.462 0.015 RESID 51 (Y): H 7.745 7.745 8.268 -0.523 RESID 52 (V): N 112.527 112.527 115.799 -3.272 RESID 52 (V): HA 5.500 5.500 4.994 0.506 RESID 52 (V): C 173.910 173.910 174.017 -0.107 RESID 52 (V): CA 58.696 58.696 60.291 -1.595 RESID 52 (V): CB 36.492 36.492 35.260 1.232 RESID 52 (V): H 8.673 8.673 8.334 0.339 RESID 53 (L): N 124.294 124.294 125.138 -0.844 RESID 53 (L): HA 4.900 4.900 5.192 -0.292 RESID 53 (L): C 175.070 175.070 174.431 0.639 RESID 53 (L): CA 52.566 52.566 53.469 -0.903 RESID 53 (L): CB 45.230 45.230 46.639 -1.409 RESID 53 (L): H 9.137 9.137 9.092 0.045 RESID 54 (V): N 127.850 127.850 126.368 1.482 RESID 54 (V): HA 4.510 4.510 4.791 -0.281 RESID 54 (V): C 174.030 174.030 174.619 -0.589 RESID 54 (V): CA 61.825 61.825 60.122 1.703 RESID 54 (V): CB 32.691 32.691 32.651 0.040 RESID 54 (V): H 8.619 8.619 8.957 -0.338 RESID 55 (V): N 127.181 127.181 128.117 -0.936 RESID 55 (V): HA 5.085 5.085 5.005 0.080 RESID 55 (V): C 174.942 174.942 174.705 0.237 RESID 55 (V): CA 60.069 60.069 61.119 -1.050 RESID 55 (V): CB 33.222 33.222 34.462 -1.240 RESID 55 (V): H 8.578 8.578 8.752 -0.174 RESID 56 (T): N 117.420 117.420 120.609 -3.189 RESID 56 (T): HA 5.590 5.590 5.094 0.496 RESID 56 (T): C 172.640 172.640 173.175 -0.535 RESID 56 (T): CA 59.359 59.359 60.852 -1.493 RESID 56 (T): CB 70.715 70.715 70.375 0.340 RESID 56 (T): H 8.710 8.710 8.791 -0.081 RESID 57 (S): HA 5.250 5.250 5.058 0.192 RESID 57 (S): CA 57.730 57.730 58.108 -0.378 RESID 57 (S): CB 64.500 64.500 64.963 -0.463 RESID 57 (S): H 8.075 8.075 8.772 -0.697 RESID 58 (T): H 7.900 7.900 7.460 0.440 RESID 59 (T): HA 4.900 4.900 4.121 0.779 RESID 59 (T): CA 61.200 61.200 66.619 -5.419 RESID 59 (T): CB 73.400 73.400 69.118 4.282 RESID 59 (T): H 9.230 9.230 7.977 1.253 RESID 60 (G): CA 46.500 46.500 45.760 0.740 RESID 61 (Q): HA 4.406 4.406 3.940 0.466 RESID 61 (Q): C 175.950 175.950 176.030 -0.080 RESID 61 (Q): CA 55.350 55.350 57.805 -2.455 RESID 61 (Q): CB 29.160 29.160 29.211 -0.051 RESID 62 (G): N 108.420 108.420 105.109 3.311 RESID 62 (G): C 173.134 173.134 172.680 0.454 RESID 62 (G): CA 45.784 45.784 44.667 1.117 RESID 62 (G): H 8.073 8.073 8.149 -0.076 RESID 63 (D): N 118.400 118.400 120.697 -2.297 RESID 63 (D): HA 4.780 4.780 4.559 0.221 RESID 63 (D): CA 53.296 53.296 53.442 -0.146 RESID 63 (D): CB 42.740 42.740 41.939 0.801 RESID 63 (D): H 7.248 7.248 7.960 -0.712 RESID 64 (L): HA 4.400 4.400 4.206 0.194 RESID 64 (L): CA 53.150 53.150 53.073 0.077 RESID 64 (L): CB 41.687 41.687 41.789 -0.102 RESID 64 (L): H 8.445 8.445 8.208 0.237 RESID 65 (P): HA 4.293 4.293 4.199 0.094 RESID 65 (P): CA 62.344 62.344 62.725 -0.381 RESID 65 (P): CB 32.480 32.480 32.224 0.256 RESID 66 (D): N 121.200 121.200 124.206 -3.006 RESID 66 (D): HA 4.260 4.260 4.297 -0.037 RESID 66 (D): CA 57.630 57.630 56.498 1.132 RESID 66 (D): CB 40.800 40.800 40.913 -0.113 RESID 66 (D): H 8.605 8.605 8.152 0.453 RESID 67 (S): HA 4.292 4.292 4.232 0.060 RESID 67 (S): C 175.650 175.650 174.963 0.687 RESID 67 (S): CA 60.500 60.500 60.337 0.163 RESID 67 (S): CB 63.530 63.530 63.925 -0.395 RESID 68 (I): N 120.550 120.550 121.500 -0.950 RESID 68 (I): HA 5.110 5.110 4.360 0.750 RESID 68 (I): C 174.713 174.713 176.708 -1.995 RESID 68 (I): CA 60.400 60.400 60.886 -0.486 RESID 68 (I): CB 43.240 43.240 39.016 4.224 RESID 68 (I): H 7.870 7.870 7.606 0.264 RESID 69 (V): N 125.740 125.740 123.047 2.693 RESID 69 (V): HA 3.745 3.745 3.666 0.079 RESID 69 (V): C 174.500 174.500 174.753 -0.253 RESID 69 (V): CA 68.550 68.550 69.665 -1.114 RESID 69 (V): CB 30.130 30.130 29.302 0.828 RESID 69 (V): H 7.428 7.428 8.377 -0.949 RESID 70 (P): HA 4.292 4.292 4.341 -0.049 RESID 70 (P): C 180.820 180.820 178.615 2.205 RESID 70 (P): CA 66.470 66.470 66.061 0.409 RESID 70 (P): CB 30.657 30.657 31.231 -0.574 RESID 71 (L): N 119.467 119.467 119.905 -0.438 RESID 71 (L): HA 3.845 3.845 3.990 -0.145 RESID 71 (L): C 176.489 176.489 178.423 -1.934 RESID 71 (L): CA 58.207 58.207 57.915 0.292 RESID 71 (L): CB 41.486 41.486 41.739 -0.253 RESID 71 (L): H 7.918 7.918 7.633 0.285 RESID 72 (F): N 119.361 119.361 119.498 -0.137 RESID 72 (F): HA 3.145 3.145 3.383 -0.238 RESID 72 (F): C 175.968 175.968 177.070 -1.102 RESID 72 (F): CA 61.821 61.821 61.844 -0.023 RESID 72 (F): CB 39.547 39.547 38.727 0.820 RESID 72 (F): H 7.903 7.903 8.775 -0.872 RESID 73 (Q): N 116.100 116.100 116.865 -0.765 RESID 73 (Q): HA 3.527 3.527 3.787 -0.260 RESID 73 (Q): C 177.871 177.871 178.558 -0.687 RESID 73 (Q): CA 58.140 58.140 59.011 -0.871 RESID 73 (Q): CB 28.147 28.147 28.473 -0.326 RESID 73 (Q): H 9.042 9.042 8.445 0.597 RESID 74 (G): N 107.110 107.110 108.537 -1.427 RESID 74 (G): C 175.894 175.894 176.138 -0.244 RESID 74 (G): CA 47.280 47.280 46.927 0.353 RESID 74 (G): H 8.045 8.045 8.226 -0.181 RESID 75 (I): N 123.629 123.629 122.732 0.897 RESID 75 (I): HA 3.050 3.050 3.333 -0.283 RESID 75 (I): C 178.622 178.622 177.111 1.511 RESID 75 (I): CA 65.257 65.257 64.844 0.414 RESID 75 (I): CB 37.968 37.968 37.438 0.530 RESID 75 (I): H 8.174 8.174 8.103 0.071 RESID 76 (K): N 119.363 119.363 118.506 0.857 RESID 76 (K): HA 3.305 3.305 3.732 -0.427 RESID 76 (K): C 177.909 177.909 178.263 -0.354 RESID 76 (K): CA 59.705 59.705 59.290 0.415 RESID 76 (K): CB 32.350 32.350 31.886 0.464 RESID 76 (K): H 7.600 7.600 7.499 0.101 RESID 77 (D): N 115.190 115.190 118.029 -2.839 RESID 77 (D): HA 4.482 4.482 4.548 -0.066 RESID 77 (D): C 178.825 178.825 178.112 0.713 RESID 77 (D): CA 56.280 56.280 56.114 0.166 RESID 77 (D): CB 41.190 41.190 41.702 -0.512 RESID 77 (D): H 8.482 8.482 8.235 0.247 RESID 78 (S): N 112.576 112.576 115.928 -3.352 RESID 78 (S): HA 4.728 4.728 4.369 0.359 RESID 78 (S): C 174.556 174.556 175.045 -0.489 RESID 78 (S): CA 60.045 60.045 59.914 0.131 RESID 78 (S): CB 64.643 64.643 63.962 0.681 RESID 78 (S): H 8.273 8.273 7.960 0.313 RESID 79 (L): N 120.833 120.833 120.652 0.181 RESID 79 (L): HA 4.815 4.815 4.425 0.390 RESID 79 (L): C 176.251 176.251 178.740 -2.489 RESID 79 (L): CA 53.960 53.960 56.230 -2.270 RESID 79 (L): CB 39.196 39.196 41.996 -2.800 RESID 79 (L): H 7.025 7.025 7.619 -0.594 RESID 80 (G): N 108.861 108.861 106.914 1.947 RESID 80 (G): C 173.623 173.623 173.547 0.076 RESID 80 (G): CA 46.229 46.229 46.352 -0.123 RESID 80 (G): H 7.499 7.499 8.164 -0.665 RESID 81 (F): N 121.441 121.441 119.801 1.640 RESID 81 (F): HA 5.060 5.060 4.960 0.100 RESID 81 (F): C 174.411 174.411 172.555 1.856 RESID 81 (F): CA 57.211 57.211 56.406 0.805 RESID 81 (F): CB 40.620 40.620 42.009 -1.389 RESID 81 (F): H 8.018 8.018 7.537 0.481 RESID 82 (Q): N 126.480 126.480 123.585 2.895 RESID 82 (Q): HA 4.890 4.890 4.616 0.274 RESID 82 (Q): C 172.700 172.700 173.580 -0.880 RESID 82 (Q): CA 54.177 54.177 51.796 2.381 RESID 82 (Q): CB 32.600 32.600 30.379 2.221 RESID 82 (Q): H 9.588 9.588 7.447 2.141 RESID 83 (P): HA 4.373 4.373 4.066 0.307 RESID 83 (P): C 178.163 178.163 176.585 1.578 RESID 83 (P): CA 63.691 63.691 64.423 -0.732 RESID 83 (P): CB 31.865 31.865 32.416 -0.551 RESID 84 (N): N 116.900 116.900 113.567 3.333 RESID 84 (N): HA 4.769 4.769 4.831 -0.062 RESID 84 (N): C 173.332 173.332 173.699 -0.367 RESID 84 (N): CA 52.560 52.560 52.603 -0.043 RESID 84 (N): CB 39.260 39.260 40.555 -1.295 RESID 84 (N): H 8.578 8.578 8.073 0.505 RESID 85 (L): N 124.380 124.380 122.750 1.630 RESID 85 (L): HA 4.046 4.046 4.177 -0.131 RESID 85 (L): C 175.880 175.880 175.888 -0.008 RESID 85 (L): CA 55.842 55.842 54.855 0.987 RESID 85 (L): CB 42.300 42.300 43.179 -0.879 RESID 85 (L): H 7.240 7.240 7.608 -0.368 RESID 86 (R): N 128.715 128.715 123.705 5.010 RESID 86 (R): HA 5.794 5.794 5.683 0.111 RESID 86 (R): C 175.554 175.554 175.561 -0.007 RESID 86 (R): CA 54.442 54.442 53.346 1.096 RESID 86 (R): CB 32.873 32.873 33.463 -0.590 RESID 86 (R): H 7.732 7.732 7.802 -0.070 RESID 87 (Y): N 117.420 117.420 117.678 -0.258 RESID 87 (Y): HA 6.765 6.765 5.860 0.905 RESID 87 (Y): C 172.931 172.931 173.585 -0.654 RESID 87 (Y): CA 55.261 55.261 56.155 -0.894 RESID 87 (Y): CB 44.938 44.938 41.694 3.244 RESID 87 (Y): H 8.783 8.783 8.123 0.660 RESID 88 (G): N 107.765 107.765 105.273 2.492 RESID 88 (G): C 172.621 172.621 171.752 0.869 RESID 88 (G): CA 43.861 43.861 43.800 0.061 RESID 88 (G): H 8.905 8.905 8.646 0.259 RESID 89 (V): N 118.180 118.180 118.652 -0.472 RESID 89 (V): HA 5.001 5.001 4.867 0.134 RESID 89 (V): C 172.939 172.939 173.850 -0.911 RESID 89 (V): CA 60.999 60.999 60.924 0.075 RESID 89 (V): CB 36.398 36.398 36.123 0.274 RESID 89 (V): H 7.499 7.499 8.376 -0.877 RESID 90 (I): N 125.000 125.000 125.761 -0.761 RESID 90 (I): HA 4.127 4.127 4.108 0.019 RESID 90 (I): C 173.099 173.099 173.622 -0.523 RESID 90 (I): CA 60.488 60.488 60.032 0.456 RESID 90 (I): CB 40.398 40.398 40.096 0.302 RESID 90 (I): H 8.810 8.810 8.968 -0.158 RESID 91 (A): N 129.036 129.036 129.765 -0.729 RESID 91 (A): HA 5.326 5.326 5.382 -0.056 RESID 91 (A): C 174.000 174.000 175.750 -1.750 RESID 91 (A): CA 49.000 49.000 49.649 -0.649 RESID 91 (A): CB 22.100 22.100 21.172 0.928 RESID 91 (A): H 9.253 9.253 8.874 0.379 RESID 92 (L): HA 4.931 4.931 5.098 -0.167 RESID 92 (L): C 177.366 177.366 176.335 1.031 RESID 92 (L): CA 54.917 54.917 54.188 0.729 RESID 92 (L): CB 43.400 43.400 46.408 -3.008 RESID 93 (G): N 110.663 110.663 107.894 2.769 RESID 93 (G): C 172.029 172.029 171.987 0.042 RESID 93 (G): CA 45.730 45.730 46.072 -0.342 RESID 93 (G): H 8.687 8.687 8.803 -0.116 RESID 94 (D): N 119.304 119.304 121.665 -2.361 RESID 94 (D): HA 5.260 5.260 5.575 -0.316 RESID 94 (D): C 176.978 176.978 177.115 -0.137 RESID 94 (D): CA 53.607 53.607 52.118 1.489 RESID 94 (D): CB 43.000 43.000 42.948 0.052 RESID 94 (D): H 8.129 8.129 8.749 -0.620 RESID 95 (S): N 123.897 123.897 121.771 2.126 RESID 95 (S): HA 3.895 3.895 4.056 -0.161 RESID 95 (S): C 175.243 175.243 175.041 0.202 RESID 95 (S): CA 60.183 60.183 60.295 -0.112 RESID 95 (S): CB 61.700 61.700 62.343 -0.642 RESID 95 (S): H 8.878 8.878 9.364 -0.486 RESID 96 (S): N 119.248 119.248 116.042 3.206 RESID 96 (S): HA 4.209 4.209 4.183 0.026 RESID 96 (S): C 173.900 173.900 174.852 -0.952 RESID 96 (S): CA 60.197 60.197 59.855 0.342 RESID 96 (S): CB 63.000 63.000 63.473 -0.473 RESID 96 (S): H 9.124 9.124 8.229 0.895 RESID 97 (Y): N 120.889 120.889 120.767 0.122 RESID 97 (Y): HA 4.888 4.888 4.459 0.429 RESID 97 (Y): C 175.972 175.972 177.550 -1.578 RESID 97 (Y): CA 55.750 55.750 58.605 -2.855 RESID 97 (Y): CB 39.820 39.820 38.678 1.142 RESID 97 (Y): H 7.664 7.664 7.715 -0.051 RESID 98 (V): N 116.952 116.952 121.950 -4.998 RESID 98 (V): HA 4.060 4.060 3.807 0.253 RESID 98 (V): C 175.969 175.969 176.451 -0.482 RESID 98 (V): CA 62.840 62.840 65.190 -2.350 RESID 98 (V): CB 32.600 32.600 31.474 1.126 RESID 98 (V): H 7.970 7.970 8.598 -0.628 RESID 99 (N): N 118.156 118.156 117.624 0.532 RESID 99 (N): HA 4.511 4.511 4.826 -0.315 RESID 99 (N): C 174.329 174.329 175.712 -1.383 RESID 99 (N): CA 53.031 53.031 52.653 0.378 RESID 99 (N): CB 37.238 37.238 38.529 -1.291 RESID 99 (N): H 8.296 8.296 8.203 0.093 RESID 100 (F): N 118.649 118.649 120.525 -1.876 RESID 100 (F): HA 4.415 4.415 4.054 0.361 RESID 100 (F): C 174.400 174.400 175.580 -1.180 RESID 100 (F): CA 58.190 58.190 61.528 -3.337 RESID 100 (F): CB 39.679 39.679 38.205 1.474 RESID 100 (F): H 7.855 7.855 7.983 -0.128 RESID 101 (C): HA 3.585 3.585 4.225 -0.640 RESID 101 (C): CA 62.740 62.740 56.059 6.681 RESID 101 (C): CB 26.000 26.000 27.436 -1.435 RESID 101 (C): H 9.240 9.240 7.844 1.396 RESID 102 (N): HA 4.220 4.220 4.380 -0.160 RESID 102 (N): CA 57.200 57.200 57.294 -0.094 RESID 102 (N): CB 38.600 38.600 38.248 0.352 RESID 102 (N): H 8.300 8.300 8.728 -0.428 RESID 103 (G): C 175.690 175.690 175.947 -0.257 RESID 103 (G): CA 47.350 47.350 47.003 0.347 RESID 104 (G): N 106.150 106.150 109.872 -3.722 RESID 104 (G): C 174.570 174.570 176.174 -1.604 RESID 104 (G): CA 47.350 47.350 46.430 0.920 RESID 104 (G): H 7.108 7.108 7.693 -0.585 RESID 105 (K): N 120.732 120.732 122.426 -1.694 RESID 105 (K): HA 3.937 3.937 3.981 -0.044 RESID 105 (K): C 179.706 179.706 179.235 0.471 RESID 105 (K): CA 60.308 60.308 60.036 0.272 RESID 105 (K): CB 31.797 31.797 32.299 -0.502 RESID 105 (K): H 7.708 7.708 7.670 0.038 RESID 106 (Q): N 119.087 119.087 117.847 1.240 RESID 106 (Q): HA 4.142 4.142 4.165 -0.023 RESID 106 (Q): C 179.418 179.418 178.474 0.944 RESID 106 (Q): CA 58.875 58.875 58.298 0.577 RESID 106 (Q): CB 28.759 28.759 28.126 0.633 RESID 106 (Q): H 8.738 8.738 8.551 0.187 RESID 107 (F): N 123.088 123.088 120.697 2.391 RESID 107 (F): HA 4.250 4.250 4.342 -0.092 RESID 107 (F): C 178.403 178.403 177.701 0.702 RESID 107 (F): CA 62.185 62.185 62.150 0.035 RESID 107 (F): CB 39.451 39.451 39.028 0.423 RESID 107 (F): H 7.922 7.922 8.133 -0.211 RESID 108 (D): N 117.118 117.118 120.450 -3.332 RESID 108 (D): HA 4.374 4.374 4.468 -0.094 RESID 108 (D): C 176.973 176.973 178.303 -1.330 RESID 108 (D): CA 58.429 58.429 57.785 0.644 RESID 108 (D): CB 44.123 44.123 41.044 3.079 RESID 108 (D): H 8.305 8.305 8.392 -0.087 RESID 109 (A): N 118.590 118.590 122.053 -3.463 RESID 109 (A): HA 4.050 4.050 4.047 0.003 RESID 109 (A): C 180.430 180.430 179.338 1.092 RESID 109 (A): CA 55.196 55.196 55.075 0.120 RESID 109 (A): CB 18.107 18.107 18.629 -0.522 RESID 109 (A): H 8.332 8.332 8.189 0.143 RESID 110 (L): N 120.402 120.402 120.201 0.201 RESID 110 (L): HA 4.085 4.085 3.776 0.309 RESID 110 (L): C 177.801 177.801 178.791 -0.990 RESID 110 (L): CA 57.640 57.640 57.534 0.106 RESID 110 (L): CB 41.756 41.756 40.835 0.921 RESID 110 (L): H 7.868 7.868 7.913 -0.045 RESID 111 (L): N 116.945 116.945 117.157 -0.212 RESID 111 (L): HA 3.718 3.718 4.038 -0.320 RESID 111 (L): C 179.838 179.838 179.742 0.096 RESID 111 (L): CA 57.965 57.965 57.103 0.862 RESID 111 (L): CB 38.860 38.860 41.219 -2.359 RESID 111 (L): H 7.704 7.704 7.316 0.388 RESID 112 (Q): N 118.484 118.484 117.192 1.292 RESID 112 (Q): HA 4.141 4.141 4.152 -0.011 RESID 112 (Q): C 181.218 181.218 178.014 3.204 RESID 112 (Q): CA 58.966 58.966 57.694 1.272 RESID 112 (Q): CB 29.260 29.260 28.261 0.999 RESID 112 (Q): H 8.441 8.441 8.177 0.264 RESID 113 (E): N 122.905 122.905 115.888 7.017 RESID 113 (E): HA 4.181 4.181 4.150 0.031 RESID 113 (E): C 178.001 178.001 177.290 0.711 RESID 113 (E): CA 58.985 58.985 57.534 1.451 RESID 113 (E): CB 29.270 29.270 29.465 -0.195 RESID 113 (E): H 8.305 8.305 7.816 0.489 RESID 114 (Q): N 117.332 117.332 117.898 -0.566 RESID 114 (Q): HA 4.595 4.595 4.284 0.311 RESID 114 (Q): C 174.538 174.538 176.733 -2.195 RESID 114 (Q): CA 56.417 56.417 57.456 -1.039 RESID 114 (Q): CB 25.830 25.830 30.618 -4.788 RESID 114 (Q): H 7.520 7.520 7.457 0.063 RESID 115 (S): N 109.100 109.100 109.677 -0.577 RESID 115 (S): HA 4.200 4.200 4.538 -0.338 RESID 115 (S): C 172.302 172.302 173.614 -1.312 RESID 115 (S): CA 60.400 60.400 58.445 1.955 RESID 115 (S): CB 61.325 61.325 66.071 -4.746 RESID 115 (S): H 7.950 7.950 7.826 0.124 RESID 116 (A): N 121.059 121.059 125.766 -4.707 RESID 116 (A): HA 4.794 4.794 4.310 0.484 RESID 116 (A): C 176.774 176.774 175.876 0.898 RESID 116 (A): CA 51.690 51.690 52.017 -0.327 RESID 116 (A): CB 21.365 21.365 20.764 0.601 RESID 116 (A): H 7.813 7.813 7.920 -0.107 RESID 117 (Q): N 118.000 118.000 118.748 -0.748 RESID 117 (Q): HA 4.618 4.618 4.700 -0.082 RESID 117 (Q): C 173.769 173.769 175.072 -1.303 RESID 117 (Q): CA 54.556 54.556 54.395 0.161 RESID 117 (Q): CB 30.735 30.735 31.664 -0.929 RESID 117 (Q): H 8.591 8.591 8.300 0.291 RESID 118 (R): N 127.947 127.947 125.896 2.051 RESID 118 (R): HA 3.308 3.308 3.183 0.125 RESID 118 (R): C 176.758 176.758 175.629 1.129 RESID 118 (R): CA 56.186 56.186 56.093 0.093 RESID 118 (R): CB 30.310 30.310 31.312 -1.002 RESID 118 (R): H 8.659 8.659 8.831 -0.172 RESID 119 (V): N 131.939 131.939 124.383 7.556 RESID 119 (V): HA 4.113 4.113 4.224 -0.111 RESID 119 (V): C 176.775 176.775 176.493 0.282 RESID 119 (V): CA 62.174 62.174 62.435 -0.262 RESID 119 (V): CB 32.394 32.394 32.836 -0.442 RESID 119 (V): H 9.520 9.520 8.317 1.203 RESID 120 (G): N 116.074 116.074 115.885 0.189 RESID 120 (G): C 172.757 172.757 174.463 -1.706 RESID 120 (G): CA 43.898 43.898 46.066 -2.168 RESID 120 (G): H 8.755 8.755 8.548 0.207 RESID 121 (E): N 118.754 118.754 120.666 -1.912 RESID 121 (E): HA 4.666 4.666 4.890 -0.224 RESID 121 (E): C 177.419 177.419 176.594 0.825 RESID 121 (E): CA 54.491 54.491 55.690 -1.199 RESID 121 (E): CB 31.498 31.498 31.216 0.282 RESID 121 (E): H 8.594 8.594 8.667 -0.073 RESID 122 (M): N 122.642 122.642 116.561 6.081 RESID 122 (M): HA 4.415 4.415 5.127 -0.712 RESID 122 (M): C 175.351 175.351 174.795 0.556 RESID 122 (M): CA 57.024 57.024 53.192 3.832 RESID 122 (M): CB 34.210 34.210 35.625 -1.415 RESID 122 (M): H 8.892 8.892 8.227 0.665 RESID 123 (L): N 129.535 129.535 122.205 7.330 RESID 123 (L): HA 4.350 4.350 4.341 0.009 RESID 123 (L): C 173.124 173.124 174.069 -0.945 RESID 123 (L): CA 53.739 53.739 53.049 0.690 RESID 123 (L): CB 41.078 41.078 42.501 -1.423 RESID 123 (L): H 7.868 7.868 7.467 0.401 RESID 124 (L): N 127.120 127.120 125.457 1.663 RESID 124 (L): HA 5.055 5.055 4.791 0.264 RESID 124 (L): C 176.379 176.379 176.143 0.236 RESID 124 (L): CA 53.550 53.550 53.123 0.427 RESID 124 (L): CB 41.378 41.378 43.088 -1.710 RESID 124 (L): H 8.346 8.346 8.165 0.181 RESID 125 (I): N 124.337 124.337 124.926 -0.589 RESID 125 (I): HA 4.180 4.180 4.279 -0.099 RESID 125 (I): C 174.303 174.303 174.674 -0.371 RESID 125 (I): CA 61.100 61.100 60.755 0.345 RESID 125 (I): CB 39.943 39.943 40.909 -0.966 RESID 125 (I): H 8.974 8.974 8.445 0.529 RESID 126 (D): N 127.113 127.113 128.429 -1.316 RESID 126 (D): HA 5.115 5.115 5.334 -0.219 RESID 126 (D): C 176.766 176.766 176.431 0.335 RESID 126 (D): CA 51.847 51.847 52.291 -0.444 RESID 126 (D): CB 41.100 41.100 41.799 -0.699 RESID 126 (D): H 9.397 9.397 8.894 0.503 RESID 127 (A): N 131.178 131.178 131.523 -0.345 RESID 127 (A): HA 4.316 4.316 4.547 -0.231 RESID 127 (A): C 178.530 178.530 178.856 -0.326 RESID 127 (A): CA 53.847 53.847 54.071 -0.224 RESID 127 (A): CB 18.792 18.792 19.032 -0.240 RESID 127 (A): H 9.696 9.696 9.155 0.541 RESID 128 (S): N 112.064 112.064 112.885 -0.821 RESID 128 (S): HA 4.224 4.224 4.181 0.043 RESID 128 (S): C 175.000 175.000 175.500 -0.500 RESID 128 (S): CA 61.246 61.246 60.566 0.679 RESID 128 (S): CB 63.310 63.310 63.417 -0.107 RESID 128 (S): H 8.373 8.373 8.322 0.051 RESID 129 (E): N 119.468 119.468 118.772 0.696 RESID 129 (E): HA 4.400 4.400 4.413 -0.013 RESID 129 (E): C 175.947 175.947 176.012 -0.065 RESID 129 (E): CA 56.415 56.415 56.907 -0.492 RESID 129 (E): CB 31.730 31.730 31.848 -0.118 RESID 129 (E): H 7.267 7.267 7.561 -0.294 RESID 130 (N): N 115.968 115.968 118.179 -2.211 RESID 130 (N): HA 5.166 5.166 5.137 0.029 RESID 130 (N): C 172.000 172.000 173.991 -1.991 RESID 130 (N): CA 50.223 50.223 50.671 -0.448 RESID 130 (N): CB 39.666 39.666 39.770 -0.104 RESID 130 (N): H 8.072 8.072 8.239 -0.167 RESID 131 (P): HA 4.550 4.550 4.610 -0.060 RESID 131 (P): C 176.400 176.400 176.414 -0.014 RESID 131 (P): CA 63.500 63.500 63.591 -0.091 RESID 131 (P): CB 32.300 32.300 31.967 0.333 RESID 132 (E): N 119.000 119.000 119.201 -0.201 RESID 132 (E): HA 5.020 5.020 4.819 0.201 RESID 132 (E): C 174.200 174.200 175.209 -1.009 RESID 132 (E): CA 53.000 53.000 53.188 -0.188 RESID 132 (E): CB 29.700 29.700 29.458 0.242 RESID 132 (E): H 7.690 7.690 8.071 -0.381 RESID 133 (P): HA 4.000 4.000 4.245 -0.245 RESID 133 (P): C 177.391 177.391 178.178 -0.787 RESID 133 (P): CA 65.469 65.469 65.203 0.266 RESID 133 (P): CB 32.145 32.145 32.027 0.118 RESID 134 (E): N 122.846 122.846 117.460 5.386 RESID 134 (E): HA 5.220 5.220 4.228 0.992 RESID 134 (E): C 178.385 178.385 178.716 -0.331 RESID 134 (E): CA 57.592 57.592 59.075 -1.483 RESID 134 (E): CB 26.590 26.590 28.578 -1.988 RESID 134 (E): H 10.707 10.707 8.803 1.904 RESID 135 (T): N 113.016 113.016 111.403 1.613 RESID 135 (T): HA 4.182 4.182 4.175 0.007 RESID 135 (T): C 176.460 176.460 175.702 0.758 RESID 135 (T): CA 64.752 64.752 65.013 -0.260 RESID 135 (T): CB 69.248 69.248 68.882 0.367 RESID 135 (T): H 8.168 8.168 8.116 0.052 RESID 136 (E): N 118.978 118.978 121.290 -2.312 RESID 136 (E): HA 4.564 4.564 4.521 0.043 RESID 136 (E): C 178.370 178.370 178.556 -0.186 RESID 136 (E): CA 56.913 56.913 58.076 -1.163 RESID 136 (E): CB 32.100 32.100 30.728 1.372 RESID 136 (E): H 7.680 7.680 7.669 0.011 RESID 137 (S): N 116.501 116.501 116.098 0.403 RESID 137 (S): HA 4.033 4.033 4.214 -0.181 RESID 137 (S): C 175.670 175.670 176.657 -0.987 RESID 137 (S): CA 62.330 62.330 62.165 0.165 RESID 137 (S): CB 61.380 61.380 62.995 -1.615 RESID 137 (S): H 8.824 8.824 8.411 0.413 RESID 138 (N): N 123.517 123.517 121.255 2.262 RESID 138 (N): HA 4.591 4.591 4.745 -0.154 RESID 138 (N): C 175.700 175.700 175.378 0.322 RESID 138 (N): CA 57.486 57.486 57.715 -0.229 RESID 138 (N): CB 34.253 34.253 37.060 -2.807 RESID 138 (N): H 8.564 8.564 8.297 0.267 RESID 139 (P): HA 4.455 4.455 4.304 0.151 RESID 139 (P): C 180.033 180.033 178.374 1.659 RESID 139 (P): CA 65.610 65.610 65.267 0.343 RESID 139 (P): CB 30.536 30.536 31.327 -0.791 RESID 140 (W): N 119.700 119.700 121.627 -1.927 RESID 140 (W): HA 4.333 4.333 4.442 -0.109 RESID 140 (W): C 179.195 179.195 178.118 1.077 RESID 140 (W): CA 62.180 62.180 61.852 0.328 RESID 140 (W): CB 30.751 30.751 29.699 1.052 RESID 140 (W): H 7.057 7.057 7.730 -0.673 RESID 141 (V): N 122.879 122.879 119.500 3.379 RESID 141 (V): HA 3.736 3.736 3.704 0.032 RESID 141 (V): C 177.416 177.416 178.479 -1.063 RESID 141 (V): CA 66.716 66.716 67.166 -0.450 RESID 141 (V): CB 31.432 31.432 31.563 -0.131 RESID 141 (V): H 9.629 9.629 8.697 0.932 RESID 142 (E): N 119.965 119.965 119.603 0.362 RESID 142 (E): HA 3.732 3.732 4.059 -0.327 RESID 142 (E): C 178.800 178.800 178.829 -0.029 RESID 142 (E): CA 59.332 59.332 59.447 -0.115 RESID 142 (E): CB 29.560 29.560 29.291 0.269 RESID 142 (E): H 8.551 8.551 8.185 0.366 RESID 143 (Q): N 115.364 115.364 119.851 -4.487 RESID 143 (Q): HA 4.290 4.290 4.092 0.198 RESID 143 (Q): C 177.840 177.840 177.752 0.088 RESID 143 (Q): CA 59.363 59.363 58.163 1.200 RESID 143 (Q): CB 29.362 29.362 28.495 0.867 RESID 143 (Q): H 7.380 7.380 7.827 -0.447 RESID 144 (W): N 126.680 126.680 122.194 4.486 RESID 144 (W): HA 3.334 3.334 4.023 -0.689 RESID 144 (W): C 178.200 178.200 178.649 -0.449 RESID 144 (W): CA 62.960 62.960 60.756 2.204 RESID 144 (W): CB 28.525 28.525 28.548 -0.023 RESID 144 (W): H 9.215 9.215 8.487 0.728 RESID 145 (G): N 100.130 100.130 105.495 -5.365 RESID 145 (G): C 177.391 177.391 175.529 1.862 RESID 145 (G): CA 46.760 46.760 47.060 -0.300 RESID 145 (G): H 8.834 8.834 8.718 0.116 RESID 146 (T): N 110.831 110.831 113.499 -2.668 RESID 146 (T): HA 4.319 4.319 4.075 0.244 RESID 146 (T): C 175.574 175.574 175.689 -0.115 RESID 146 (T): CA 63.260 63.260 64.019 -0.759 RESID 146 (T): CB 69.660 69.660 68.729 0.931 RESID 146 (T): H 7.594 7.594 7.577 0.017 RESID 147 (L): N 120.678 120.678 120.588 0.090 RESID 147 (L): HA 4.058 4.058 4.132 -0.074 RESID 147 (L): C 177.176 177.176 176.707 0.469 RESID 147 (L): CA 54.314 54.314 55.638 -1.323 RESID 147 (L): CB 41.228 41.228 41.739 -0.511 RESID 147 (L): H 7.458 7.458 7.447 0.011 RESID 148 (L): N 117.062 117.062 118.138 -1.076 RESID 148 (L): HA 3.718 3.718 3.756 -0.038 RESID 148 (L): C 175.570 175.570 176.677 -1.107 RESID 148 (L): CA 53.951 53.951 54.390 -0.439 RESID 148 (L): CB 39.600 39.600 40.866 -1.266 RESID 148 (L): H 6.482 6.482 7.054 -0.572 N HA C CA CB H RESID 3 (E): 1.994 -0.255 -1.018 0.352 -0.190 -0.085 RESID 4 (I): -4.492 0.469 0.788 -0.168 2.900 -0.266 RESID 5 (G): 5.143 ----- -1.445 0.647 ----- 0.475 RESID 6 (I): 1.059 0.276 -0.467 -0.592 -1.601 0.008 RESID 7 (F): 0.049 -0.696 -0.598 1.880 1.060 -0.427 RESID 8 (V): ----- 0.088 -0.525 0.970 0.243 ----- RESID 9 (G): -3.439 ----- 0.443 0.425 ----- 0.356 RESID 12 (Y): ----- 0.047 0.369 0.779 -0.222 ----- RESID 13 (G): 0.811 ----- 0.851 0.766 ----- 0.200 RESID 17 (L): ----- 0.125 0.839 0.652 0.054 ----- RESID 18 (V): -0.104 -0.308 0.462 1.124 0.869 -0.219 RESID 19 (A): -0.153 -0.152 -1.209 -0.112 1.892 -0.183 RESID 20 (E): 0.392 0.026 1.590 0.552 0.011 0.794 RESID 21 (E): 1.944 -0.044 0.627 0.197 0.269 0.592 RESID 22 (A): -1.625 0.011 -0.582 -0.970 -0.416 -0.401 RESID 23 (E): -0.532 -0.591 0.076 0.500 -0.620 -0.019 RESID 24 (A): 0.205 -0.062 1.053 0.448 -0.562 -0.393 RESID 25 (I): 1.029 -0.023 0.547 -0.913 0.869 -0.748 RESID 26 (L): -1.323 0.098 0.149 -0.410 -0.086 0.075 RESID 27 (T): 2.411 0.185 2.686 -0.579 -0.029 0.137 RESID 28 (A): 3.655 0.021 -0.046 0.893 -0.521 0.038 RESID 29 (Q): -1.131 0.026 -0.472 -0.806 -0.244 -0.778 RESID 30 (G): 2.371 ----- 0.582 -0.098 ----- 0.316 RESID 31 (H): 0.083 0.222 0.403 -0.007 0.727 -0.534 RESID 32 (K): 0.874 0.100 0.100 0.358 0.336 -0.069 RESID 33 (A): -0.027 0.209 -0.579 -0.317 0.518 0.267 RESID 34 (T): 0.627 -0.224 -1.444 0.466 -0.544 -1.025 RESID 35 (V): 3.934 -0.285 -0.362 0.164 -0.282 0.234 RESID 36 (F): 1.144 -0.180 -0.025 0.877 -0.617 0.000 RESID 37 (E): -0.565 -0.014 0.037 -0.199 0.187 -0.153 RESID 38 (D): -1.815 0.405 -0.594 0.422 0.132 0.877 RESID 39 (P): ----- 0.154 -0.124 -0.757 1.645 ----- RESID 40 (E): -3.970 0.266 0.728 -1.281 2.414 0.456 RESID 41 (L): -1.273 -0.251 0.554 0.617 -0.156 0.340 RESID 42 (S): -3.867 -0.266 1.259 0.847 -0.644 -0.143 RESID 43 (D): -0.783 -0.253 0.003 1.546 1.585 -0.200 RESID 44 (W): -2.827 -0.100 -0.301 -0.003 0.570 0.213 RESID 45 (L): -6.549 0.134 0.698 -0.640 -0.234 -0.824 RESID 46 (P): ----- 0.207 -0.451 0.746 0.473 ----- RESID 47 (Y): -1.605 -0.506 -2.323 2.050 0.719 0.209 RESID 48 (Q): -3.926 -0.093 -1.786 0.105 2.274 -0.178 RESID 49 (D): 1.041 0.054 0.617 -2.138 -0.993 -0.652 RESID 50 (K): 5.890 0.260 -2.074 -0.764 -1.645 0.344 RESID 51 (Y): 2.938 0.342 0.106 0.127 0.015 -0.523 RESID 52 (V): -3.272 0.506 -0.107 -1.595 1.232 0.339 RESID 53 (L): -0.844 -0.292 0.639 -0.903 -1.409 0.045 RESID 54 (V): 1.482 -0.281 -0.589 1.703 0.040 -0.338 RESID 55 (V): -0.936 0.080 0.237 -1.050 -1.240 -0.174 RESID 56 (T): -3.189 0.496 -0.535 -1.493 0.340 -0.081 RESID 57 (S): ----- 0.192 ----- -0.378 -0.463 -0.697 RESID 58 (T): ----- ----- ----- ----- ----- 0.440 RESID 59 (T): ----- 0.779 ----- -5.419 4.282 1.253 RESID 60 (G): ----- ----- ----- 0.740 ----- ----- RESID 61 (Q): ----- 0.466 -0.080 -2.455 -0.051 ----- RESID 62 (G): 3.311 ----- 0.454 1.117 ----- -0.076 RESID 63 (D): -2.297 0.221 ----- -0.146 0.801 -0.712 RESID 64 (L): ----- 0.194 ----- 0.077 -0.102 0.237 RESID 65 (P): ----- 0.094 ----- -0.381 0.256 ----- RESID 66 (D): -3.006 -0.037 ----- 1.132 -0.113 0.453 RESID 67 (S): ----- 0.060 0.687 0.163 -0.395 ----- RESID 68 (I): -0.950 0.750 -1.995 -0.486 4.224 0.264 RESID 69 (V): 2.693 0.079 -0.253 -1.114 0.828 -0.949 RESID 70 (P): ----- -0.049 2.205 0.409 -0.574 ----- RESID 71 (L): -0.438 -0.145 -1.934 0.292 -0.253 0.285 RESID 72 (F): -0.137 -0.238 -1.102 -0.023 0.820 -0.872 RESID 73 (Q): -0.765 -0.260 -0.687 -0.871 -0.326 0.597 RESID 74 (G): -1.427 ----- -0.244 0.353 ----- -0.181 RESID 75 (I): 0.897 -0.283 1.511 0.414 0.530 0.071 RESID 76 (K): 0.857 -0.427 -0.354 0.415 0.464 0.101 RESID 77 (D): -2.839 -0.066 0.713 0.166 -0.512 0.247 RESID 78 (S): -3.352 0.359 -0.489 0.131 0.681 0.313 RESID 79 (L): 0.181 0.390 -2.489 -2.270 -2.800 -0.594 RESID 80 (G): 1.947 ----- 0.076 -0.123 ----- -0.665 RESID 81 (F): 1.640 0.100 1.856 0.805 -1.389 0.481 RESID 82 (Q): 2.895 0.274 -0.880 2.381 2.221 2.141 RESID 83 (P): ----- 0.307 1.578 -0.732 -0.551 ----- RESID 84 (N): 3.333 -0.062 -0.367 -0.043 -1.295 0.505 RESID 85 (L): 1.630 -0.131 -0.008 0.987 -0.879 -0.368 RESID 86 (R): 5.010 0.111 -0.007 1.096 -0.590 -0.070 RESID 87 (Y): -0.258 0.905 -0.654 -0.894 3.244 0.660 RESID 88 (G): 2.492 ----- 0.869 0.061 ----- 0.259 RESID 89 (V): -0.472 0.134 -0.911 0.075 0.274 -0.877 RESID 90 (I): -0.761 0.019 -0.523 0.456 0.302 -0.158 RESID 91 (A): -0.729 -0.056 -1.750 -0.649 0.928 0.379 RESID 92 (L): ----- -0.167 1.031 0.729 -3.008 ----- RESID 93 (G): 2.769 ----- 0.042 -0.342 ----- -0.116 RESID 94 (D): -2.361 -0.316 -0.137 1.489 0.052 -0.620 RESID 95 (S): 2.126 -0.161 0.202 -0.112 -0.642 -0.486 RESID 96 (S): 3.206 0.026 -0.952 0.342 -0.473 0.895 RESID 97 (Y): 0.122 0.429 -1.578 -2.855 1.142 -0.051 RESID 98 (V): -4.998 0.253 -0.482 -2.350 1.126 -0.628 RESID 99 (N): 0.532 -0.315 -1.383 0.378 -1.291 0.093 RESID 100 (F): -1.876 0.361 -1.180 -3.337 1.474 -0.128 RESID 101 (C): ----- -0.640 ----- 6.681 -1.435 1.396 RESID 102 (N): ----- -0.160 ----- -0.094 0.352 -0.428 RESID 103 (G): ----- ----- -0.257 0.347 ----- ----- RESID 104 (G): -3.722 ----- -1.604 0.920 ----- -0.585 RESID 105 (K): -1.694 -0.044 0.471 0.272 -0.502 0.038 RESID 106 (Q): 1.240 -0.023 0.944 0.577 0.633 0.187 RESID 107 (F): 2.391 -0.092 0.702 0.035 0.423 -0.211 RESID 108 (D): -3.332 -0.094 -1.330 0.644 3.079 -0.087 RESID 109 (A): -3.463 0.003 1.092 0.120 -0.522 0.143 RESID 110 (L): 0.201 0.309 -0.990 0.106 0.921 -0.045 RESID 111 (L): -0.212 -0.320 0.096 0.862 -2.359 0.388 RESID 112 (Q): 1.292 -0.011 3.204 1.272 0.999 0.264 RESID 113 (E): 7.017 0.031 0.711 1.451 -0.195 0.489 RESID 114 (Q): -0.566 0.311 -2.195 -1.039 -4.788 0.063 RESID 115 (S): -0.577 -0.338 -1.312 1.955 -4.746 0.124 RESID 116 (A): -4.707 0.484 0.898 -0.327 0.601 -0.107 RESID 117 (Q): -0.748 -0.082 -1.303 0.161 -0.929 0.291 RESID 118 (R): 2.051 0.125 1.129 0.093 -1.002 -0.172 RESID 119 (V): 7.556 -0.111 0.282 -0.262 -0.442 1.203 RESID 120 (G): 0.189 ----- -1.706 -2.168 ----- 0.207 RESID 121 (E): -1.912 -0.224 0.825 -1.199 0.282 -0.073 RESID 122 (M): 6.081 -0.712 0.556 3.832 -1.415 0.665 RESID 123 (L): 7.330 0.009 -0.945 0.690 -1.423 0.401 RESID 124 (L): 1.663 0.264 0.236 0.427 -1.710 0.181 RESID 125 (I): -0.589 -0.099 -0.371 0.345 -0.966 0.529 RESID 126 (D): -1.316 -0.219 0.335 -0.444 -0.699 0.503 RESID 127 (A): -0.345 -0.231 -0.326 -0.224 -0.240 0.541 RESID 128 (S): -0.821 0.043 -0.500 0.679 -0.107 0.051 RESID 129 (E): 0.696 -0.013 -0.065 -0.492 -0.118 -0.294 RESID 130 (N): -2.211 0.029 -1.991 -0.448 -0.104 -0.167 RESID 131 (P): ----- -0.060 -0.014 -0.091 0.333 ----- RESID 132 (E): -0.201 0.201 -1.009 -0.188 0.242 -0.381 RESID 133 (P): ----- -0.245 -0.787 0.266 0.118 ----- RESID 134 (E): 5.386 0.992 -0.331 -1.483 -1.988 1.904 RESID 135 (T): 1.613 0.007 0.758 -0.260 0.367 0.052 RESID 136 (E): -2.312 0.043 -0.186 -1.163 1.372 0.011 RESID 137 (S): 0.403 -0.181 -0.987 0.165 -1.615 0.413 RESID 138 (N): 2.262 -0.154 0.322 -0.229 -2.807 0.267 RESID 139 (P): ----- 0.151 1.659 0.343 -0.791 ----- RESID 140 (W): -1.927 -0.109 1.077 0.328 1.052 -0.673 RESID 141 (V): 3.379 0.032 -1.063 -0.450 -0.131 0.932 RESID 142 (E): 0.362 -0.327 -0.029 -0.115 0.269 0.366 RESID 143 (Q): -4.487 0.198 0.088 1.200 0.867 -0.447 RESID 144 (W): 4.486 -0.689 -0.449 2.204 -0.023 0.728 RESID 145 (G): -5.365 ----- 1.862 -0.300 ----- 0.116 RESID 146 (T): -2.668 0.244 -0.115 -0.759 0.931 0.017 RESID 147 (L): 0.090 -0.074 0.469 -1.323 -0.511 0.011 RESID 148 (L): -1.076 -0.038 -1.107 -0.439 -1.266 -0.572 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 119 Average Difference: -0.094 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 154 Average Difference: -0.024 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 132 Average Difference: 0.123 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 141 Average Difference: -0.045 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 127 Average Difference: 0.021 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 125 Average Difference: -0.061 +/- 0.530 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.718 -0.489 RESID 2 (A): C 173.315 173.315 175.918 -2.603 RESID 2 (A): CA 51.580 51.580 51.952 -0.372 RESID 2 (A): CB 20.223 20.223 20.344 -0.121 RESID 3 (E): N 121.874 121.874 121.158 0.716 RESID 3 (E): HA 5.274 5.274 5.584 -0.310 RESID 3 (E): C 174.545 174.545 175.587 -1.042 RESID 3 (E): CA 55.850 55.850 55.108 0.742 RESID 3 (E): CB 31.720 31.720 32.833 -1.113 RESID 3 (E): H 8.696 8.696 8.724 -0.028 RESID 4 (I): N 120.672 120.672 125.251 -4.579 RESID 4 (I): HA 5.109 5.109 4.709 0.400 RESID 4 (I): C 175.463 175.463 174.809 0.654 RESID 4 (I): CA 59.833 59.833 60.121 -0.288 RESID 4 (I): CB 43.670 43.670 40.653 3.018 RESID 4 (I): H 8.860 8.860 9.294 -0.434 RESID 5 (G): N 119.310 119.310 114.603 4.707 RESID 5 (G): C 171.260 171.260 172.778 -1.518 RESID 5 (G): CA 43.820 43.820 43.281 0.540 RESID 5 (G): H 8.469 8.469 7.975 0.494 RESID 6 (I): N 126.915 126.915 125.698 1.217 RESID 6 (I): HA 5.190 5.190 4.957 0.233 RESID 6 (I): C 173.901 173.901 174.460 -0.559 RESID 6 (I): CA 60.000 60.000 60.613 -0.613 RESID 6 (I): CB 38.000 38.000 39.782 -1.782 RESID 6 (I): H 9.056 9.056 9.145 -0.089 RESID 7 (F): N 127.354 127.354 127.246 0.108 RESID 7 (F): HA 4.512 4.512 4.952 -0.440 RESID 7 (F): C 174.230 174.230 174.468 -0.238 RESID 7 (F): CA 58.410 58.410 56.603 1.807 RESID 7 (F): CB 41.728 41.728 40.290 1.438 RESID 7 (F): H 8.960 8.960 9.461 -0.501 RESID 8 (V): HA 5.060 5.060 4.800 0.260 RESID 8 (V): C 175.450 175.450 175.255 0.195 RESID 8 (V): CA 61.200 61.200 60.869 0.331 RESID 8 (V): CB 34.437 34.437 33.752 0.685 RESID 9 (G): N 115.000 115.000 113.754 1.246 RESID 9 (G): C 173.150 173.150 172.481 0.669 RESID 9 (G): CA 45.000 45.000 45.091 -0.091 RESID 9 (G): H 9.393 9.393 8.922 0.471 RESID 12 (Y): HA 4.695 4.695 4.084 0.611 RESID 12 (Y): C 176.560 176.560 176.717 -0.157 RESID 12 (Y): CA 57.750 57.750 58.490 -0.740 RESID 12 (Y): CB 38.000 38.000 35.643 2.357 RESID 13 (G): N 109.870 109.870 107.174 2.696 RESID 13 (G): C 175.930 175.930 175.482 0.448 RESID 13 (G): CA 46.000 46.000 45.992 0.008 RESID 13 (G): H 8.500 8.500 8.008 0.492 RESID 17 (L): HA 4.230 4.230 4.126 0.104 RESID 17 (L): C 179.210 179.210 178.541 0.669 RESID 17 (L): CA 58.400 58.400 57.602 0.798 RESID 17 (L): CB 41.300 41.300 41.466 -0.166 RESID 18 (V): N 117.231 117.231 117.752 -0.521 RESID 18 (V): HA 3.323 3.323 3.518 -0.195 RESID 18 (V): C 178.460 178.460 177.752 0.708 RESID 18 (V): CA 66.866 66.866 66.476 0.390 RESID 18 (V): CB 31.460 31.460 31.306 0.154 RESID 18 (V): H 7.645 7.645 7.940 -0.295 RESID 19 (A): N 121.820 121.820 121.014 0.806 RESID 19 (A): HA 3.816 3.816 4.011 -0.195 RESID 19 (A): C 178.180 178.180 179.374 -1.194 RESID 19 (A): CA 55.576 55.576 55.416 0.160 RESID 19 (A): CB 20.000 20.000 18.060 1.940 RESID 19 (A): H 8.010 8.010 7.980 0.030 RESID 20 (E): N 118.960 118.960 118.373 0.587 RESID 20 (E): HA 4.016 4.016 4.002 0.014 RESID 20 (E): C 180.950 180.950 179.241 1.709 RESID 20 (E): CA 59.666 59.666 59.145 0.521 RESID 20 (E): CB 29.300 29.300 29.355 -0.055 RESID 20 (E): H 8.700 8.700 7.911 0.789 RESID 21 (E): N 121.371 121.371 119.687 1.684 RESID 21 (E): HA 4.044 4.044 4.062 -0.018 RESID 21 (E): C 179.419 179.419 178.779 0.640 RESID 21 (E): CA 59.310 59.310 59.194 0.116 RESID 21 (E): CB 29.561 29.561 29.244 0.317 RESID 21 (E): H 8.632 8.632 8.060 0.572 RESID 22 (A): N 121.329 121.329 122.693 -1.364 RESID 22 (A): HA 4.058 4.058 4.052 0.006 RESID 22 (A): C 178.823 178.823 179.376 -0.553 RESID 22 (A): CA 54.677 54.677 55.691 -1.014 RESID 22 (A): CB 17.643 17.643 18.035 -0.393 RESID 22 (A): H 8.182 8.182 8.609 -0.427 RESID 23 (E): N 119.035 119.035 119.649 -0.614 RESID 23 (E): HA 3.404 3.404 4.023 -0.619 RESID 23 (E): C 178.375 178.375 178.288 0.087 RESID 23 (E): CA 60.308 60.308 59.717 0.591 RESID 23 (E): CB 28.930 28.930 29.507 -0.577 RESID 23 (E): H 8.387 8.387 8.145 0.242 RESID 24 (A): N 122.207 122.207 122.068 0.139 RESID 24 (A): HA 4.030 4.030 4.090 -0.060 RESID 24 (A): C 181.132 181.132 180.061 1.071 RESID 24 (A): CA 55.487 55.487 55.054 0.432 RESID 24 (A): CB 18.000 18.000 18.557 -0.557 RESID 24 (A): H 7.535 7.535 7.894 -0.359 RESID 25 (I): N 121.059 121.059 120.002 1.057 RESID 25 (I): HA 3.664 3.664 3.684 -0.020 RESID 25 (I): C 178.419 178.419 177.868 0.551 RESID 25 (I): CA 65.108 65.108 66.039 -0.931 RESID 25 (I): CB 38.963 38.963 38.087 0.876 RESID 25 (I): H 7.800 7.800 8.561 -0.761 RESID 26 (L): N 119.307 119.307 120.756 -1.449 RESID 26 (L): HA 4.176 4.176 4.140 0.036 RESID 26 (L): C 179.863 179.863 179.789 0.074 RESID 26 (L): CA 57.946 57.946 58.276 -0.330 RESID 26 (L): CB 41.140 41.140 41.344 -0.204 RESID 26 (L): H 8.509 8.509 8.269 0.240 RESID 27 (T): N 117.830 117.830 115.641 2.189 RESID 27 (T): HA 4.524 4.524 4.353 0.171 RESID 27 (T): C 179.027 179.027 176.467 2.560 RESID 27 (T): CA 66.000 66.000 66.685 -0.685 RESID 27 (T): CB 68.600 68.600 68.658 -0.058 RESID 27 (T): H 8.796 8.796 8.673 0.123 RESID 28 (A): N 126.313 126.313 122.951 3.362 RESID 28 (A): HA 4.205 4.205 4.163 0.042 RESID 28 (A): C 179.360 179.360 179.633 -0.273 RESID 28 (A): CA 55.000 55.000 54.281 0.719 RESID 28 (A): CB 17.650 17.650 18.222 -0.572 RESID 28 (A): H 7.832 7.832 7.876 -0.044 RESID 29 (Q): N 115.527 115.527 116.874 -1.347 RESID 29 (Q): HA 4.127 4.127 4.065 0.062 RESID 29 (Q): C 176.547 176.547 177.038 -0.491 RESID 29 (Q): CA 56.563 56.563 57.208 -0.645 RESID 29 (Q): CB 29.410 29.410 29.534 -0.124 RESID 29 (Q): H 7.353 7.353 8.208 -0.855 RESID 30 (G): N 105.961 105.961 105.409 0.552 RESID 30 (G): C 174.785 174.785 173.863 0.922 RESID 30 (G): CA 44.500 44.500 44.519 -0.019 RESID 30 (G): H 7.923 7.923 7.657 0.266 RESID 31 (H): N 119.471 119.471 117.235 2.236 RESID 31 (H): HA 4.835 4.835 4.713 0.122 RESID 31 (H): C 174.665 174.665 174.187 0.478 RESID 31 (H): CA 55.842 55.842 55.336 0.506 RESID 31 (H): CB 32.000 32.000 31.237 0.763 RESID 31 (H): H 7.558 7.558 7.924 -0.366 RESID 32 (K): N 121.854 121.854 120.806 1.048 RESID 32 (K): HA 4.723 4.723 4.516 0.207 RESID 32 (K): C 174.466 174.466 174.413 0.053 RESID 32 (K): CA 54.865 54.865 55.558 -0.693 RESID 32 (K): CB 32.960 32.960 32.950 0.010 RESID 32 (K): H 8.665 8.665 8.680 -0.015 RESID 33 (A): N 130.188 130.188 130.465 -0.277 RESID 33 (A): HA 5.818 5.818 5.728 0.090 RESID 33 (A): C 175.567 175.567 176.129 -0.562 RESID 33 (A): CA 49.976 49.976 50.103 -0.127 RESID 33 (A): CB 22.297 22.297 22.429 -0.132 RESID 33 (A): H 8.837 8.837 8.284 0.553 RESID 34 (T): N 117.164 117.164 117.120 0.044 RESID 34 (T): HA 4.359 4.359 4.531 -0.172 RESID 34 (T): C 171.315 171.315 172.557 -1.242 RESID 34 (T): CA 61.840 61.840 61.097 0.743 RESID 34 (T): CB 71.800 71.800 71.626 0.174 RESID 34 (T): H 7.826 7.826 8.968 -1.142 RESID 35 (V): N 126.650 126.650 125.565 1.085 RESID 35 (V): HA 4.183 4.183 4.663 -0.480 RESID 35 (V): C 174.675 174.675 174.024 0.651 RESID 35 (V): CA 61.928 61.928 60.129 1.799 RESID 35 (V): CB 32.650 32.650 33.295 -0.645 RESID 35 (V): H 8.496 8.496 8.393 0.103 RESID 36 (F): N 127.630 127.630 126.249 1.381 RESID 36 (F): HA 4.551 4.551 4.772 -0.221 RESID 36 (F): C 174.347 174.347 173.892 0.455 RESID 36 (F): CA 57.482 57.482 56.565 0.917 RESID 36 (F): CB 40.165 40.165 41.654 -1.489 RESID 36 (F): H 9.164 9.164 8.997 0.167 RESID 37 (E): N 123.516 123.516 123.336 0.180 RESID 37 (E): HA 4.470 4.470 4.568 -0.098 RESID 37 (E): C 175.954 175.954 175.512 0.442 RESID 37 (E): CA 55.719 55.719 55.569 0.150 RESID 37 (E): CB 31.460 31.460 32.655 -1.195 RESID 37 (E): H 8.455 8.455 8.512 -0.057 RESID 38 (D): N 120.395 120.395 122.577 -2.182 RESID 38 (D): HA 4.833 4.833 4.394 0.439 RESID 38 (D): C 173.920 173.920 174.266 -0.346 RESID 38 (D): CA 54.477 54.477 54.281 0.196 RESID 38 (D): CB 40.604 40.604 40.401 0.203 RESID 38 (D): H 9.602 9.602 8.722 0.880 RESID 39 (P): HA 4.680 4.680 4.507 0.173 RESID 39 (P): C 176.274 176.274 176.338 -0.064 RESID 39 (P): CA 62.984 62.984 63.412 -0.428 RESID 39 (P): CB 34.400 34.400 32.766 1.634 RESID 40 (E): N 119.026 119.026 122.956 -3.930 RESID 40 (E): HA 4.728 4.728 4.471 0.257 RESID 40 (E): C 177.827 177.827 177.739 0.088 RESID 40 (E): CA 53.970 53.970 55.533 -1.563 RESID 40 (E): CB 33.400 33.400 30.749 2.651 RESID 40 (E): H 9.178 9.178 8.605 0.573 RESID 41 (L): N 123.708 123.708 125.552 -1.844 RESID 41 (L): HA 3.894 3.894 4.214 -0.320 RESID 41 (L): C 178.730 178.730 177.977 0.753 RESID 41 (L): CA 58.407 58.407 57.678 0.729 RESID 41 (L): CB 41.653 41.653 41.754 -0.101 RESID 41 (L): H 9.160 9.160 8.859 0.301 RESID 42 (S): N 110.500 110.500 114.478 -3.978 RESID 42 (S): HA 4.010 4.010 4.300 -0.290 RESID 42 (S): C 176.300 176.300 175.059 1.241 RESID 42 (S): CA 61.600 61.600 60.803 0.797 RESID 42 (S): CB 62.140 62.140 62.787 -0.647 RESID 42 (S): H 8.415 8.415 8.591 -0.176 RESID 43 (D): N 119.770 119.770 120.701 -0.931 RESID 43 (D): HA 4.457 4.457 4.751 -0.294 RESID 43 (D): C 176.150 176.150 176.352 -0.202 RESID 43 (D): CA 56.750 56.750 55.469 1.281 RESID 43 (D): CB 42.700 42.700 40.999 1.701 RESID 43 (D): H 7.690 7.690 7.956 -0.266 RESID 44 (W): N 118.500 118.500 121.463 -2.963 RESID 44 (W): HA 4.210 4.210 4.452 -0.242 RESID 44 (W): C 177.150 177.150 177.601 -0.451 RESID 44 (W): CA 59.387 59.387 59.336 0.051 RESID 44 (W): CB 30.310 30.310 29.791 0.519 RESID 44 (W): H 7.464 7.464 7.353 0.111 RESID 45 (L): N 114.100 114.100 121.258 -7.158 RESID 45 (L): HA 4.175 4.175 4.051 0.124 RESID 45 (L): C 176.300 176.300 176.045 0.255 RESID 45 (L): CA 59.560 59.560 60.453 -0.893 RESID 45 (L): CB 39.220 39.220 39.376 -0.156 RESID 45 (L): H 7.550 7.550 8.773 -1.223 RESID 46 (P): HA 4.380 4.380 4.253 0.127 RESID 46 (P): C 176.799 176.799 177.432 -0.633 RESID 46 (P): CA 65.287 65.287 64.596 0.691 RESID 46 (P): CB 31.600 31.600 31.058 0.542 RESID 47 (Y): N 113.790 113.790 117.776 -3.986 RESID 47 (Y): HA 4.120 4.120 4.595 -0.475 RESID 47 (Y): C 175.730 175.730 178.342 -2.612 RESID 47 (Y): CA 59.200 59.200 57.420 1.780 RESID 47 (Y): CB 38.016 38.016 37.444 0.572 RESID 47 (Y): H 8.291 8.291 8.298 -0.007 RESID 48 (Q): N 116.524 116.524 120.719 -4.195 RESID 48 (Q): HA 3.885 3.885 3.966 -0.081 RESID 48 (Q): C 174.381 174.381 176.614 -2.233 RESID 48 (Q): CA 59.826 59.826 59.473 0.353 RESID 48 (Q): CB 31.000 31.000 28.928 2.072 RESID 48 (Q): H 7.300 7.300 7.513 -0.213 RESID 49 (D): N 114.657 114.657 114.174 0.483 RESID 49 (D): HA 4.687 4.687 4.624 0.063 RESID 49 (D): C 176.307 176.307 175.894 0.413 RESID 49 (D): CA 51.735 51.735 53.865 -2.130 RESID 49 (D): CB 40.200 40.200 41.157 -0.957 RESID 49 (D): H 7.854 7.854 8.463 -0.609 RESID 50 (K): N 123.514 123.514 119.116 4.398 RESID 50 (K): HA 4.590 4.590 4.595 -0.005 RESID 50 (K): C 172.964 172.964 175.576 -2.612 RESID 50 (K): CA 54.693 54.693 55.830 -1.137 RESID 50 (K): CB 33.355 33.355 34.912 -1.557 RESID 50 (K): H 7.833 7.833 7.288 0.545 RESID 51 (Y): N 118.375 118.375 115.595 2.780 RESID 51 (Y): HA 6.055 6.055 5.657 0.398 RESID 51 (Y): C 175.875 175.875 176.048 -0.173 RESID 51 (Y): CA 56.421 56.421 57.091 -0.670 RESID 51 (Y): CB 42.477 42.477 42.055 0.422 RESID 51 (Y): H 7.745 7.745 8.497 -0.752 RESID 52 (V): N 112.527 112.527 114.800 -2.273 RESID 52 (V): HA 5.500 5.500 4.972 0.528 RESID 52 (V): C 173.910 173.910 174.083 -0.173 RESID 52 (V): CA 58.696 58.696 61.068 -2.372 RESID 52 (V): CB 36.492 36.492 35.356 1.136 RESID 52 (V): H 8.673 8.673 8.481 0.192 RESID 53 (L): N 124.294 124.294 122.768 1.526 RESID 53 (L): HA 4.900 4.900 5.091 -0.191 RESID 53 (L): C 175.070 175.070 174.393 0.677 RESID 53 (L): CA 52.566 52.566 53.758 -1.192 RESID 53 (L): CB 45.230 45.230 46.821 -1.591 RESID 53 (L): H 9.137 9.137 9.052 0.085 RESID 54 (V): N 127.850 127.850 125.452 2.398 RESID 54 (V): HA 4.510 4.510 4.893 -0.383 RESID 54 (V): C 174.030 174.030 174.075 -0.045 RESID 54 (V): CA 61.825 61.825 60.582 1.243 RESID 54 (V): CB 32.691 32.691 34.277 -1.586 RESID 54 (V): H 8.619 8.619 8.614 0.005 RESID 55 (V): N 127.181 127.181 127.478 -0.297 RESID 55 (V): HA 5.085 5.085 4.871 0.214 RESID 55 (V): C 174.942 174.942 174.560 0.382 RESID 55 (V): CA 60.069 60.069 60.724 -0.655 RESID 55 (V): CB 33.222 33.222 33.428 -0.206 RESID 55 (V): H 8.578 8.578 8.824 -0.246 RESID 56 (T): N 117.420 117.420 122.551 -5.131 RESID 56 (T): HA 5.590 5.590 4.699 0.891 RESID 56 (T): C 172.640 172.640 172.927 -0.287 RESID 56 (T): CA 59.359 59.359 60.749 -1.390 RESID 56 (T): CB 70.715 70.715 70.105 0.610 RESID 56 (T): H 8.710 8.710 8.955 -0.245 RESID 57 (S): HA 5.250 5.250 5.165 0.085 RESID 57 (S): CA 57.730 57.730 57.376 0.354 RESID 57 (S): CB 64.500 64.500 64.933 -0.433 RESID 57 (S): H 8.075 8.075 8.304 -0.229 RESID 58 (T): H 7.900 7.900 8.712 -0.812 RESID 59 (T): HA 4.900 4.900 4.161 0.739 RESID 59 (T): CA 61.200 61.200 65.890 -4.690 RESID 59 (T): CB 73.400 73.400 69.290 4.110 RESID 59 (T): H 9.230 9.230 8.307 0.923 RESID 60 (G): CA 46.500 46.500 45.996 0.504 RESID 61 (Q): HA 4.406 4.406 4.307 0.099 RESID 61 (Q): C 175.950 175.950 175.689 0.261 RESID 61 (Q): CA 55.350 55.350 55.600 -0.250 RESID 61 (Q): CB 29.160 29.160 29.189 -0.030 RESID 62 (G): N 108.420 108.420 107.110 1.310 RESID 62 (G): C 173.134 173.134 173.145 -0.011 RESID 62 (G): CA 45.784 45.784 44.983 0.802 RESID 62 (G): H 8.073 8.073 7.829 0.244 RESID 63 (D): N 118.400 118.400 119.550 -1.150 RESID 63 (D): HA 4.780 4.780 4.858 -0.078 RESID 63 (D): CA 53.296 53.296 51.939 1.357 RESID 63 (D): CB 42.740 42.740 43.973 -1.233 RESID 63 (D): H 7.248 7.248 8.389 -1.141 RESID 64 (L): HA 4.400 4.400 4.641 -0.241 RESID 64 (L): CA 53.150 53.150 51.335 1.815 RESID 64 (L): CB 41.687 41.687 44.434 -2.747 RESID 64 (L): H 8.445 8.445 8.022 0.423 RESID 65 (P): HA 4.293 4.293 4.470 -0.177 RESID 65 (P): CA 62.344 62.344 62.295 0.049 RESID 65 (P): CB 32.480 32.480 32.862 -0.382 RESID 66 (D): N 121.200 121.200 120.680 0.520 RESID 66 (D): HA 4.260 4.260 4.296 -0.036 RESID 66 (D): CA 57.630 57.630 56.572 1.058 RESID 66 (D): CB 40.800 40.800 40.709 0.091 RESID 66 (D): H 8.605 8.605 8.666 -0.061 RESID 67 (S): HA 4.292 4.292 4.217 0.075 RESID 67 (S): C 175.650 175.650 174.940 0.710 RESID 67 (S): CA 60.500 60.500 60.407 0.093 RESID 67 (S): CB 63.530 63.530 63.767 -0.238 RESID 68 (I): N 120.550 120.550 119.364 1.186 RESID 68 (I): HA 5.110 5.110 4.489 0.621 RESID 68 (I): C 174.713 174.713 176.239 -1.526 RESID 68 (I): CA 60.400 60.400 60.559 -0.159 RESID 68 (I): CB 43.240 43.240 39.892 3.348 RESID 68 (I): H 7.870 7.870 7.686 0.184 RESID 69 (V): N 125.740 125.740 123.775 1.965 RESID 69 (V): HA 3.745 3.745 3.751 -0.006 RESID 69 (V): C 174.500 174.500 175.051 -0.551 RESID 69 (V): CA 68.550 68.550 69.252 -0.702 RESID 69 (V): CB 30.130 30.130 28.804 1.326 RESID 69 (V): H 7.428 7.428 8.418 -0.990 RESID 70 (P): HA 4.292 4.292 4.350 -0.058 RESID 70 (P): C 180.820 180.820 178.741 2.079 RESID 70 (P): CA 66.470 66.470 66.058 0.412 RESID 70 (P): CB 30.657 30.657 31.258 -0.601 RESID 71 (L): N 119.467 119.467 119.778 -0.311 RESID 71 (L): HA 3.845 3.845 4.052 -0.207 RESID 71 (L): C 176.489 176.489 178.377 -1.888 RESID 71 (L): CA 58.207 58.207 57.682 0.525 RESID 71 (L): CB 41.486 41.486 41.803 -0.317 RESID 71 (L): H 7.918 7.918 7.523 0.395 RESID 72 (F): N 119.361 119.361 119.532 -0.171 RESID 72 (F): HA 3.145 3.145 3.316 -0.171 RESID 72 (F): C 175.968 175.968 177.090 -1.122 RESID 72 (F): CA 61.821 61.821 61.715 0.106 RESID 72 (F): CB 39.547 39.547 38.656 0.891 RESID 72 (F): H 7.903 7.903 8.732 -0.829 RESID 73 (Q): N 116.100 116.100 116.875 -0.775 RESID 73 (Q): HA 3.527 3.527 3.660 -0.133 RESID 73 (Q): C 177.871 177.871 178.519 -0.648 RESID 73 (Q): CA 58.140 58.140 58.738 -0.598 RESID 73 (Q): CB 28.147 28.147 28.442 -0.295 RESID 73 (Q): H 9.042 9.042 8.494 0.548 RESID 74 (G): N 107.110 107.110 108.750 -1.640 RESID 74 (G): C 175.894 175.894 176.065 -0.171 RESID 74 (G): CA 47.280 47.280 46.954 0.326 RESID 74 (G): H 8.045 8.045 8.123 -0.078 RESID 75 (I): N 123.629 123.629 122.756 0.873 RESID 75 (I): HA 3.050 3.050 3.322 -0.272 RESID 75 (I): C 178.622 178.622 177.163 1.459 RESID 75 (I): CA 65.257 65.257 64.914 0.343 RESID 75 (I): CB 37.968 37.968 37.411 0.557 RESID 75 (I): H 8.174 8.174 8.130 0.044 RESID 76 (K): N 119.363 119.363 118.574 0.789 RESID 76 (K): HA 3.305 3.305 3.750 -0.445 RESID 76 (K): C 177.909 177.909 178.276 -0.367 RESID 76 (K): CA 59.705 59.705 59.246 0.459 RESID 76 (K): CB 32.350 32.350 31.872 0.478 RESID 76 (K): H 7.600 7.600 7.329 0.271 RESID 77 (D): N 115.190 115.190 118.382 -3.192 RESID 77 (D): HA 4.482 4.482 4.568 -0.086 RESID 77 (D): C 178.825 178.825 178.365 0.460 RESID 77 (D): CA 56.280 56.280 56.179 0.101 RESID 77 (D): CB 41.190 41.190 41.712 -0.522 RESID 77 (D): H 8.482 8.482 8.308 0.174 RESID 78 (S): N 112.576 112.576 115.884 -3.308 RESID 78 (S): HA 4.728 4.728 4.415 0.313 RESID 78 (S): C 174.556 174.556 174.839 -0.283 RESID 78 (S): CA 60.045 60.045 60.340 -0.296 RESID 78 (S): CB 64.643 64.643 64.077 0.566 RESID 78 (S): H 8.273 8.273 8.017 0.256 RESID 79 (L): N 120.833 120.833 121.278 -0.445 RESID 79 (L): HA 4.815 4.815 4.403 0.412 RESID 79 (L): C 176.251 176.251 178.737 -2.486 RESID 79 (L): CA 53.960 53.960 56.304 -2.344 RESID 79 (L): CB 39.196 39.196 42.261 -3.065 RESID 79 (L): H 7.025 7.025 7.747 -0.722 RESID 80 (G): N 108.861 108.861 106.972 1.889 RESID 80 (G): C 173.623 173.623 173.626 -0.003 RESID 80 (G): CA 46.229 46.229 46.430 -0.201 RESID 80 (G): H 7.499 7.499 8.170 -0.671 RESID 81 (F): N 121.441 121.441 119.417 2.024 RESID 81 (F): HA 5.060 5.060 4.694 0.366 RESID 81 (F): C 174.411 174.411 172.435 1.976 RESID 81 (F): CA 57.211 57.211 57.139 0.072 RESID 81 (F): CB 40.620 40.620 41.961 -1.341 RESID 81 (F): H 8.018 8.018 7.379 0.639 RESID 82 (Q): N 126.480 126.480 120.773 5.707 RESID 82 (Q): HA 4.890 4.890 4.741 0.149 RESID 82 (Q): C 172.700 172.700 173.625 -0.925 RESID 82 (Q): CA 54.177 54.177 52.153 2.024 RESID 82 (Q): CB 32.600 32.600 31.144 1.456 RESID 82 (Q): H 9.588 9.588 7.277 2.311 RESID 83 (P): HA 4.373 4.373 4.355 0.018 RESID 83 (P): C 178.163 178.163 176.635 1.528 RESID 83 (P): CA 63.691 63.691 64.443 -0.752 RESID 83 (P): CB 31.865 31.865 32.628 -0.763 RESID 84 (N): N 116.900 116.900 115.457 1.443 RESID 84 (N): HA 4.769 4.769 4.756 0.013 RESID 84 (N): C 173.332 173.332 173.540 -0.208 RESID 84 (N): CA 52.560 52.560 53.143 -0.583 RESID 84 (N): CB 39.260 39.260 40.048 -0.788 RESID 84 (N): H 8.578 8.578 7.821 0.757 RESID 85 (L): N 124.380 124.380 122.137 2.243 RESID 85 (L): HA 4.046 4.046 4.180 -0.134 RESID 85 (L): C 175.880 175.880 175.748 0.132 RESID 85 (L): CA 55.842 55.842 54.932 0.910 RESID 85 (L): CB 42.300 42.300 43.014 -0.714 RESID 85 (L): H 7.240 7.240 7.546 -0.306 RESID 86 (R): N 128.715 128.715 123.968 4.747 RESID 86 (R): HA 5.794 5.794 5.312 0.482 RESID 86 (R): C 175.554 175.554 174.980 0.574 RESID 86 (R): CA 54.442 54.442 53.519 0.923 RESID 86 (R): CB 32.873 32.873 33.821 -0.948 RESID 86 (R): H 7.732 7.732 7.874 -0.142 RESID 87 (Y): N 117.420 117.420 120.339 -2.919 RESID 87 (Y): HA 6.765 6.765 5.575 1.190 RESID 87 (Y): C 172.931 172.931 173.188 -0.257 RESID 87 (Y): CA 55.261 55.261 56.439 -1.178 RESID 87 (Y): CB 44.938 44.938 41.752 3.186 RESID 87 (Y): H 8.783 8.783 8.325 0.458 RESID 88 (G): N 107.765 107.765 105.911 1.854 RESID 88 (G): C 172.621 172.621 171.066 1.555 RESID 88 (G): CA 43.861 43.861 42.976 0.885 RESID 88 (G): H 8.905 8.905 8.147 0.758 RESID 89 (V): N 118.180 118.180 118.221 -0.041 RESID 89 (V): HA 5.001 5.001 4.513 0.488 RESID 89 (V): C 172.939 172.939 173.940 -1.001 RESID 89 (V): CA 60.999 60.999 61.426 -0.427 RESID 89 (V): CB 36.398 36.398 36.065 0.333 RESID 89 (V): H 7.499 7.499 8.149 -0.650 RESID 90 (I): N 125.000 125.000 125.973 -0.973 RESID 90 (I): HA 4.127 4.127 4.018 0.109 RESID 90 (I): C 173.099 173.099 173.714 -0.615 RESID 90 (I): CA 60.488 60.488 59.838 0.650 RESID 90 (I): CB 40.398 40.398 39.943 0.455 RESID 90 (I): H 8.810 8.810 8.722 0.088 RESID 91 (A): N 129.036 129.036 129.770 -0.734 RESID 91 (A): HA 5.326 5.326 5.469 -0.143 RESID 91 (A): C 174.000 174.000 175.813 -1.813 RESID 91 (A): CA 49.000 49.000 49.480 -0.480 RESID 91 (A): CB 22.100 22.100 21.322 0.778 RESID 91 (A): H 9.253 9.253 8.832 0.421 RESID 92 (L): HA 4.931 4.931 4.986 -0.055 RESID 92 (L): C 177.366 177.366 176.838 0.528 RESID 92 (L): CA 54.917 54.917 54.389 0.528 RESID 92 (L): CB 43.400 43.400 46.377 -2.977 RESID 93 (G): N 110.663 110.663 108.990 1.673 RESID 93 (G): C 172.029 172.029 171.771 0.258 RESID 93 (G): CA 45.730 45.730 46.006 -0.276 RESID 93 (G): H 8.687 8.687 9.070 -0.383 RESID 94 (D): N 119.304 119.304 121.072 -1.768 RESID 94 (D): HA 5.260 5.260 5.064 0.196 RESID 94 (D): C 176.978 176.978 177.391 -0.413 RESID 94 (D): CA 53.607 53.607 52.106 1.501 RESID 94 (D): CB 43.000 43.000 42.323 0.677 RESID 94 (D): H 8.129 8.129 8.498 -0.369 RESID 95 (S): N 123.897 123.897 122.340 1.557 RESID 95 (S): HA 3.895 3.895 4.052 -0.157 RESID 95 (S): C 175.243 175.243 175.365 -0.122 RESID 95 (S): CA 60.183 60.183 59.603 0.580 RESID 95 (S): CB 61.700 61.700 62.592 -0.892 RESID 95 (S): H 8.878 8.878 8.574 0.304 RESID 96 (S): N 119.248 119.248 116.201 3.047 RESID 96 (S): HA 4.209 4.209 4.364 -0.155 RESID 96 (S): C 173.900 173.900 174.795 -0.895 RESID 96 (S): CA 60.197 60.197 59.526 0.671 RESID 96 (S): CB 63.000 63.000 63.660 -0.660 RESID 96 (S): H 9.124 9.124 8.254 0.870 RESID 97 (Y): N 120.889 120.889 121.031 -0.142 RESID 97 (Y): HA 4.888 4.888 4.474 0.414 RESID 97 (Y): C 175.972 175.972 176.272 -0.300 RESID 97 (Y): CA 55.750 55.750 55.896 -0.146 RESID 97 (Y): CB 39.820 39.820 38.371 1.449 RESID 97 (Y): H 7.664 7.664 7.661 0.003 RESID 98 (V): N 116.952 116.952 119.573 -2.621 RESID 98 (V): HA 4.060 4.060 3.988 0.072 RESID 98 (V): C 175.969 175.969 176.397 -0.428 RESID 98 (V): CA 62.840 62.840 62.883 -0.043 RESID 98 (V): CB 32.600 32.600 33.009 -0.409 RESID 98 (V): H 7.970 7.970 8.197 -0.227 RESID 99 (N): N 118.156 118.156 117.403 0.753 RESID 99 (N): HA 4.511 4.511 4.389 0.122 RESID 99 (N): C 174.329 174.329 175.880 -1.551 RESID 99 (N): CA 53.031 53.031 54.141 -1.110 RESID 99 (N): CB 37.238 37.238 37.637 -0.399 RESID 99 (N): H 8.296 8.296 8.563 -0.267 RESID 100 (F): N 118.649 118.649 119.105 -0.456 RESID 100 (F): HA 4.415 4.415 3.962 0.453 RESID 100 (F): C 174.400 174.400 175.595 -1.195 RESID 100 (F): CA 58.190 58.190 60.896 -2.706 RESID 100 (F): CB 39.679 39.679 38.027 1.652 RESID 100 (F): H 7.855 7.855 8.075 -0.220 RESID 101 (C): HA 3.585 3.585 4.320 -0.735 RESID 101 (C): CA 62.740 62.740 57.691 5.049 RESID 101 (C): CB 26.000 26.000 27.192 -1.192 RESID 101 (C): H 9.240 9.240 8.078 1.162 RESID 102 (N): HA 4.220 4.220 4.356 -0.136 RESID 102 (N): CA 57.200 57.200 56.747 0.453 RESID 102 (N): CB 38.600 38.600 38.702 -0.102 RESID 102 (N): H 8.300 8.300 8.524 -0.224 RESID 103 (G): C 175.690 175.690 175.759 -0.069 RESID 103 (G): CA 47.350 47.350 47.023 0.327 RESID 104 (G): N 106.150 106.150 109.673 -3.523 RESID 104 (G): C 174.570 174.570 176.191 -1.621 RESID 104 (G): CA 47.350 47.350 46.392 0.959 RESID 104 (G): H 7.108 7.108 7.664 -0.556 RESID 105 (K): N 120.732 120.732 122.443 -1.711 RESID 105 (K): HA 3.937 3.937 3.954 -0.017 RESID 105 (K): C 179.706 179.706 179.011 0.695 RESID 105 (K): CA 60.308 60.308 59.966 0.342 RESID 105 (K): CB 31.797 31.797 32.232 -0.435 RESID 105 (K): H 7.708 7.708 7.616 0.092 RESID 106 (Q): N 119.087 119.087 118.695 0.392 RESID 106 (Q): HA 4.142 4.142 4.099 0.043 RESID 106 (Q): C 179.418 179.418 178.457 0.961 RESID 106 (Q): CA 58.875 58.875 59.147 -0.272 RESID 106 (Q): CB 28.759 28.759 28.626 0.133 RESID 106 (Q): H 8.738 8.738 8.623 0.115 RESID 107 (F): N 123.088 123.088 120.330 2.758 RESID 107 (F): HA 4.250 4.250 4.409 -0.159 RESID 107 (F): C 178.403 178.403 177.687 0.716 RESID 107 (F): CA 62.185 62.185 62.127 0.058 RESID 107 (F): CB 39.451 39.451 39.162 0.289 RESID 107 (F): H 7.922 7.922 7.968 -0.046 RESID 108 (D): N 117.118 117.118 119.983 -2.865 RESID 108 (D): HA 4.374 4.374 4.658 -0.284 RESID 108 (D): C 176.973 176.973 178.349 -1.376 RESID 108 (D): CA 58.429 58.429 57.490 0.939 RESID 108 (D): CB 44.123 44.123 41.213 2.910 RESID 108 (D): H 8.305 8.305 8.293 0.012 RESID 109 (A): N 118.590 118.590 122.640 -4.050 RESID 109 (A): HA 4.050 4.050 4.122 -0.072 RESID 109 (A): C 180.430 180.430 179.630 0.800 RESID 109 (A): CA 55.196 55.196 55.082 0.114 RESID 109 (A): CB 18.107 18.107 18.357 -0.250 RESID 109 (A): H 8.332 8.332 8.236 0.096 RESID 110 (L): N 120.402 120.402 120.569 -0.167 RESID 110 (L): HA 4.085 4.085 3.994 0.091 RESID 110 (L): C 177.801 177.801 179.009 -1.208 RESID 110 (L): CA 57.640 57.640 57.586 0.054 RESID 110 (L): CB 41.756 41.756 40.842 0.914 RESID 110 (L): H 7.868 7.868 7.923 -0.055 RESID 111 (L): N 116.945 116.945 116.791 0.154 RESID 111 (L): HA 3.718 3.718 3.730 -0.012 RESID 111 (L): C 179.838 179.838 179.076 0.762 RESID 111 (L): CA 57.965 57.965 57.897 0.068 RESID 111 (L): CB 38.860 38.860 40.988 -2.128 RESID 111 (L): H 7.704 7.704 7.480 0.224 RESID 112 (Q): N 118.484 118.484 117.696 0.788 RESID 112 (Q): HA 4.141 4.141 4.170 -0.029 RESID 112 (Q): C 181.218 181.218 178.946 2.272 RESID 112 (Q): CA 58.966 58.966 58.136 0.830 RESID 112 (Q): CB 29.260 29.260 28.186 1.074 RESID 112 (Q): H 8.441 8.441 7.714 0.727 RESID 113 (E): N 122.905 122.905 118.733 4.172 RESID 113 (E): HA 4.181 4.181 4.041 0.140 RESID 113 (E): C 178.001 178.001 178.149 -0.148 RESID 113 (E): CA 58.985 58.985 58.410 0.575 RESID 113 (E): CB 29.270 29.270 29.354 -0.084 RESID 113 (E): H 8.305 8.305 8.215 0.090 RESID 114 (Q): N 117.332 117.332 117.711 -0.379 RESID 114 (Q): HA 4.595 4.595 4.195 0.400 RESID 114 (Q): C 174.538 174.538 177.276 -2.738 RESID 114 (Q): CA 56.417 56.417 57.828 -1.411 RESID 114 (Q): CB 25.830 25.830 29.941 -4.111 RESID 114 (Q): H 7.520 7.520 7.547 -0.027 RESID 115 (S): N 109.100 109.100 108.364 0.736 RESID 115 (S): HA 4.200 4.200 4.448 -0.248 RESID 115 (S): C 172.302 172.302 173.652 -1.350 RESID 115 (S): CA 60.400 60.400 58.270 2.130 RESID 115 (S): CB 61.325 61.325 64.396 -3.071 RESID 115 (S): H 7.950 7.950 8.228 -0.278 RESID 116 (A): N 121.059 121.059 126.292 -5.233 RESID 116 (A): HA 4.794 4.794 4.124 0.670 RESID 116 (A): C 176.774 176.774 176.257 0.517 RESID 116 (A): CA 51.690 51.690 52.800 -1.109 RESID 116 (A): CB 21.365 21.365 20.062 1.303 RESID 116 (A): H 7.813 7.813 7.653 0.160 RESID 117 (Q): N 118.000 118.000 120.121 -2.121 RESID 117 (Q): HA 4.618 4.618 4.595 0.023 RESID 117 (Q): C 173.769 173.769 175.425 -1.656 RESID 117 (Q): CA 54.556 54.556 54.970 -0.414 RESID 117 (Q): CB 30.735 30.735 31.253 -0.518 RESID 117 (Q): H 8.591 8.591 8.405 0.186 RESID 118 (R): N 127.947 127.947 121.696 6.251 RESID 118 (R): HA 3.308 3.308 5.241 -1.933 RESID 118 (R): C 176.758 176.758 175.545 1.213 RESID 118 (R): CA 56.186 56.186 54.871 1.315 RESID 118 (R): CB 30.310 30.310 33.456 -3.147 RESID 118 (R): H 8.659 8.659 8.659 0.000 RESID 119 (V): N 131.939 131.939 121.637 10.302 RESID 119 (V): HA 4.113 4.113 4.503 -0.390 RESID 119 (V): C 176.775 176.775 176.061 0.714 RESID 119 (V): CA 62.174 62.174 61.398 0.776 RESID 119 (V): CB 32.394 32.394 33.889 -1.495 RESID 119 (V): H 9.520 9.520 8.839 0.681 RESID 120 (G): N 116.074 116.074 115.067 1.007 RESID 120 (G): C 172.757 172.757 173.516 -0.759 RESID 120 (G): CA 43.898 43.898 45.335 -1.437 RESID 120 (G): H 8.755 8.755 8.517 0.238 RESID 121 (E): N 118.754 118.754 121.261 -2.507 RESID 121 (E): HA 4.666 4.666 4.776 -0.110 RESID 121 (E): C 177.419 177.419 177.034 0.385 RESID 121 (E): CA 54.491 54.491 55.021 -0.530 RESID 121 (E): CB 31.498 31.498 30.944 0.554 RESID 121 (E): H 8.594 8.594 8.443 0.151 RESID 122 (M): N 122.642 122.642 122.032 0.610 RESID 122 (M): HA 4.415 4.415 4.833 -0.418 RESID 122 (M): C 175.351 175.351 175.000 0.351 RESID 122 (M): CA 57.024 57.024 55.034 1.990 RESID 122 (M): CB 34.210 34.210 33.253 0.957 RESID 122 (M): H 8.892 8.892 8.542 0.350 RESID 123 (L): N 129.535 129.535 122.073 7.462 RESID 123 (L): HA 4.350 4.350 4.389 -0.039 RESID 123 (L): C 173.124 173.124 174.304 -1.180 RESID 123 (L): CA 53.739 53.739 53.208 0.531 RESID 123 (L): CB 41.078 41.078 42.407 -1.329 RESID 123 (L): H 7.868 7.868 7.378 0.490 RESID 124 (L): N 127.120 127.120 125.973 1.147 RESID 124 (L): HA 5.055 5.055 4.692 0.363 RESID 124 (L): C 176.379 176.379 176.109 0.270 RESID 124 (L): CA 53.550 53.550 53.036 0.514 RESID 124 (L): CB 41.378 41.378 42.895 -1.517 RESID 124 (L): H 8.346 8.346 8.188 0.158 RESID 125 (I): N 124.337 124.337 124.747 -0.410 RESID 125 (I): HA 4.180 4.180 4.191 -0.011 RESID 125 (I): C 174.303 174.303 174.647 -0.344 RESID 125 (I): CA 61.100 61.100 60.711 0.389 RESID 125 (I): CB 39.943 39.943 40.533 -0.591 RESID 125 (I): H 8.974 8.974 8.534 0.440 RESID 126 (D): N 127.113 127.113 127.583 -0.470 RESID 126 (D): HA 5.115 5.115 5.351 -0.236 RESID 126 (D): C 176.766 176.766 176.357 0.409 RESID 126 (D): CA 51.847 51.847 51.926 -0.079 RESID 126 (D): CB 41.100 41.100 39.773 1.327 RESID 126 (D): H 9.397 9.397 8.834 0.563 RESID 127 (A): N 131.178 131.178 128.715 2.463 RESID 127 (A): HA 4.316 4.316 4.479 -0.163 RESID 127 (A): C 178.530 178.530 178.566 -0.036 RESID 127 (A): CA 53.847 53.847 53.828 0.020 RESID 127 (A): CB 18.792 18.792 19.070 -0.278 RESID 127 (A): H 9.696 9.696 8.958 0.738 RESID 128 (S): N 112.064 112.064 113.239 -1.175 RESID 128 (S): HA 4.224 4.224 4.157 0.067 RESID 128 (S): C 175.000 175.000 175.618 -0.618 RESID 128 (S): CA 61.246 61.246 60.672 0.573 RESID 128 (S): CB 63.310 63.310 63.077 0.233 RESID 128 (S): H 8.373 8.373 8.318 0.055 RESID 129 (E): N 119.468 119.468 119.237 0.231 RESID 129 (E): HA 4.400 4.400 4.483 -0.083 RESID 129 (E): C 175.947 175.947 176.206 -0.259 RESID 129 (E): CA 56.415 56.415 56.476 -0.061 RESID 129 (E): CB 31.730 31.730 31.919 -0.189 RESID 129 (E): H 7.267 7.267 7.808 -0.541 RESID 130 (N): N 115.968 115.968 118.548 -2.580 RESID 130 (N): HA 5.166 5.166 5.128 0.038 RESID 130 (N): C 172.000 172.000 173.935 -1.935 RESID 130 (N): CA 50.223 50.223 50.521 -0.298 RESID 130 (N): CB 39.666 39.666 39.857 -0.191 RESID 130 (N): H 8.072 8.072 8.271 -0.199 RESID 131 (P): HA 4.550 4.550 4.498 0.052 RESID 131 (P): C 176.400 176.400 176.128 0.272 RESID 131 (P): CA 63.500 63.500 63.728 -0.228 RESID 131 (P): CB 32.300 32.300 31.666 0.634 RESID 132 (E): N 119.000 119.000 118.928 0.072 RESID 132 (E): HA 5.020 5.020 4.892 0.128 RESID 132 (E): C 174.200 174.200 175.237 -1.037 RESID 132 (E): CA 53.000 53.000 53.005 -0.005 RESID 132 (E): CB 29.700 29.700 29.345 0.355 RESID 132 (E): H 7.690 7.690 8.126 -0.435 RESID 133 (P): HA 4.000 4.000 4.215 -0.215 RESID 133 (P): C 177.391 177.391 178.055 -0.664 RESID 133 (P): CA 65.469 65.469 65.214 0.255 RESID 133 (P): CB 32.145 32.145 32.005 0.140 RESID 134 (E): N 122.846 122.846 117.727 5.119 RESID 134 (E): HA 5.220 5.220 4.234 0.986 RESID 134 (E): C 178.385 178.385 178.639 -0.254 RESID 134 (E): CA 57.592 57.592 59.394 -1.802 RESID 134 (E): CB 26.590 26.590 28.196 -1.606 RESID 134 (E): H 10.707 10.707 8.870 1.837 RESID 135 (T): N 113.016 113.016 111.328 1.688 RESID 135 (T): HA 4.182 4.182 4.200 -0.018 RESID 135 (T): C 176.460 176.460 175.858 0.602 RESID 135 (T): CA 64.752 64.752 64.926 -0.174 RESID 135 (T): CB 69.248 69.248 68.896 0.352 RESID 135 (T): H 8.168 8.168 8.033 0.135 RESID 136 (E): N 118.978 118.978 121.328 -2.350 RESID 136 (E): HA 4.564 4.564 4.512 0.052 RESID 136 (E): C 178.370 178.370 178.583 -0.213 RESID 136 (E): CA 56.913 56.913 57.852 -0.939 RESID 136 (E): CB 32.100 32.100 30.531 1.569 RESID 136 (E): H 7.680 7.680 7.683 -0.003 RESID 137 (S): N 116.501 116.501 116.139 0.362 RESID 137 (S): HA 4.033 4.033 4.175 -0.142 RESID 137 (S): C 175.670 175.670 176.618 -0.948 RESID 137 (S): CA 62.330 62.330 62.135 0.195 RESID 137 (S): CB 61.380 61.380 62.945 -1.565 RESID 137 (S): H 8.824 8.824 8.424 0.400 RESID 138 (N): N 123.517 123.517 121.235 2.282 RESID 138 (N): HA 4.591 4.591 4.722 -0.131 RESID 138 (N): C 175.700 175.700 175.382 0.318 RESID 138 (N): CA 57.486 57.486 57.739 -0.253 RESID 138 (N): CB 34.253 34.253 37.053 -2.800 RESID 138 (N): H 8.564 8.564 8.226 0.338 RESID 139 (P): HA 4.455 4.455 4.351 0.104 RESID 139 (P): C 180.033 180.033 178.433 1.600 RESID 139 (P): CA 65.610 65.610 65.246 0.364 RESID 139 (P): CB 30.536 30.536 31.145 -0.610 RESID 140 (W): N 119.700 119.700 121.746 -2.046 RESID 140 (W): HA 4.333 4.333 4.395 -0.062 RESID 140 (W): C 179.195 179.195 178.014 1.181 RESID 140 (W): CA 62.180 62.180 61.775 0.405 RESID 140 (W): CB 30.751 30.751 29.560 1.191 RESID 140 (W): H 7.057 7.057 7.687 -0.630 RESID 141 (V): N 122.879 122.879 119.368 3.511 RESID 141 (V): HA 3.736 3.736 3.677 0.059 RESID 141 (V): C 177.416 177.416 178.562 -1.146 RESID 141 (V): CA 66.716 66.716 67.091 -0.375 RESID 141 (V): CB 31.432 31.432 31.571 -0.139 RESID 141 (V): H 9.629 9.629 8.794 0.835 RESID 142 (E): N 119.965 119.965 118.974 0.991 RESID 142 (E): HA 3.732 3.732 4.039 -0.307 RESID 142 (E): C 178.800 178.800 178.698 0.102 RESID 142 (E): CA 59.332 59.332 58.951 0.381 RESID 142 (E): CB 29.560 29.560 29.339 0.221 RESID 142 (E): H 8.551 8.551 8.136 0.415 RESID 143 (Q): N 115.364 115.364 118.730 -3.366 RESID 143 (Q): HA 4.290 4.290 4.140 0.150 RESID 143 (Q): C 177.840 177.840 177.903 -0.063 RESID 143 (Q): CA 59.363 59.363 57.970 1.393 RESID 143 (Q): CB 29.362 29.362 28.893 0.469 RESID 143 (Q): H 7.380 7.380 7.848 -0.468 RESID 144 (W): N 126.680 126.680 122.756 3.924 RESID 144 (W): HA 3.334 3.334 3.926 -0.593 RESID 144 (W): C 178.200 178.200 178.417 -0.217 RESID 144 (W): CA 62.960 62.960 60.649 2.311 RESID 144 (W): CB 28.525 28.525 28.180 0.345 RESID 144 (W): H 9.215 9.215 8.625 0.590 RESID 145 (G): N 100.130 100.130 105.511 -5.381 RESID 145 (G): C 177.391 177.391 175.474 1.917 RESID 145 (G): CA 46.760 46.760 47.315 -0.555 RESID 145 (G): H 8.834 8.834 8.608 0.226 RESID 146 (T): N 110.831 110.831 114.162 -3.331 RESID 146 (T): HA 4.319 4.319 4.055 0.264 RESID 146 (T): C 175.574 175.574 175.485 0.089 RESID 146 (T): CA 63.260 63.260 64.418 -1.158 RESID 146 (T): CB 69.660 69.660 68.632 1.028 RESID 146 (T): H 7.594 7.594 7.660 -0.066 RESID 147 (L): N 120.678 120.678 119.467 1.211 RESID 147 (L): HA 4.058 4.058 4.179 -0.121 RESID 147 (L): C 177.176 177.176 176.716 0.460 RESID 147 (L): CA 54.314 54.314 55.823 -1.509 RESID 147 (L): CB 41.228 41.228 41.294 -0.066 RESID 147 (L): H 7.458 7.458 7.552 -0.094 RESID 148 (L): N 117.062 117.062 118.032 -0.970 RESID 148 (L): HA 3.718 3.718 3.764 -0.046 RESID 148 (L): C 175.570 175.570 176.925 -1.355 RESID 148 (L): CA 53.951 53.951 54.011 -0.060 RESID 148 (L): CB 39.600 39.600 40.851 -1.251 RESID 148 (L): H 6.482 6.482 7.032 -0.550 N HA C CA CB H RESID 3 (E): 0.716 -0.310 -1.042 0.742 -1.113 -0.028 RESID 4 (I): -4.579 0.400 0.654 -0.288 3.018 -0.434 RESID 5 (G): 4.707 ----- -1.518 0.540 ----- 0.494 RESID 6 (I): 1.217 0.233 -0.559 -0.613 -1.782 -0.089 RESID 7 (F): 0.108 -0.440 -0.238 1.807 1.438 -0.501 RESID 8 (V): ----- 0.260 0.195 0.331 0.685 ----- RESID 9 (G): 1.246 ----- 0.669 -0.091 ----- 0.471 RESID 12 (Y): ----- 0.611 -0.157 -0.740 2.357 ----- RESID 13 (G): 2.696 ----- 0.448 0.008 ----- 0.492 RESID 17 (L): ----- 0.104 0.669 0.798 -0.166 ----- RESID 18 (V): -0.521 -0.195 0.708 0.390 0.154 -0.295 RESID 19 (A): 0.806 -0.195 -1.194 0.160 1.940 0.030 RESID 20 (E): 0.587 0.014 1.709 0.521 -0.055 0.789 RESID 21 (E): 1.684 -0.018 0.640 0.116 0.317 0.572 RESID 22 (A): -1.364 0.006 -0.553 -1.014 -0.393 -0.427 RESID 23 (E): -0.614 -0.619 0.087 0.591 -0.577 0.242 RESID 24 (A): 0.139 -0.060 1.071 0.432 -0.557 -0.359 RESID 25 (I): 1.057 -0.020 0.551 -0.931 0.876 -0.761 RESID 26 (L): -1.449 0.036 0.074 -0.330 -0.204 0.240 RESID 27 (T): 2.189 0.171 2.560 -0.685 -0.058 0.123 RESID 28 (A): 3.362 0.042 -0.273 0.719 -0.572 -0.044 RESID 29 (Q): -1.347 0.062 -0.491 -0.645 -0.124 -0.855 RESID 30 (G): 0.552 ----- 0.922 -0.019 ----- 0.266 RESID 31 (H): 2.236 0.122 0.478 0.506 0.763 -0.366 RESID 32 (K): 1.048 0.207 0.053 -0.693 0.010 -0.015 RESID 33 (A): -0.277 0.090 -0.562 -0.127 -0.132 0.553 RESID 34 (T): 0.044 -0.172 -1.242 0.743 0.174 -1.142 RESID 35 (V): 1.085 -0.480 0.651 1.799 -0.645 0.103 RESID 36 (F): 1.381 -0.221 0.455 0.917 -1.489 0.167 RESID 37 (E): 0.180 -0.098 0.442 0.150 -1.195 -0.057 RESID 38 (D): -2.182 0.439 -0.346 0.196 0.203 0.880 RESID 39 (P): ----- 0.173 -0.064 -0.428 1.634 ----- RESID 40 (E): -3.930 0.257 0.088 -1.563 2.651 0.573 RESID 41 (L): -1.844 -0.320 0.753 0.729 -0.101 0.301 RESID 42 (S): -3.978 -0.290 1.241 0.797 -0.647 -0.176 RESID 43 (D): -0.931 -0.294 -0.202 1.281 1.701 -0.266 RESID 44 (W): -2.963 -0.242 -0.451 0.051 0.519 0.111 RESID 45 (L): -7.158 0.124 0.255 -0.893 -0.156 -1.223 RESID 46 (P): ----- 0.127 -0.633 0.691 0.542 ----- RESID 47 (Y): -3.986 -0.475 -2.612 1.780 0.572 -0.007 RESID 48 (Q): -4.195 -0.081 -2.233 0.353 2.072 -0.213 RESID 49 (D): 0.483 0.063 0.413 -2.130 -0.957 -0.609 RESID 50 (K): 4.398 -0.005 -2.612 -1.137 -1.557 0.545 RESID 51 (Y): 2.780 0.398 -0.173 -0.670 0.422 -0.752 RESID 52 (V): -2.273 0.528 -0.173 -2.372 1.136 0.192 RESID 53 (L): 1.526 -0.191 0.677 -1.192 -1.591 0.085 RESID 54 (V): 2.398 -0.383 -0.045 1.243 -1.586 0.005 RESID 55 (V): -0.297 0.214 0.382 -0.655 -0.206 -0.246 RESID 56 (T): -5.131 0.891 -0.287 -1.390 0.610 -0.245 RESID 57 (S): ----- 0.085 ----- 0.354 -0.433 -0.229 RESID 58 (T): ----- ----- ----- ----- ----- -0.812 RESID 59 (T): ----- 0.739 ----- -4.690 4.110 0.923 RESID 60 (G): ----- ----- ----- 0.504 ----- ----- RESID 61 (Q): ----- 0.099 0.261 -0.250 -0.030 ----- RESID 62 (G): 1.310 ----- -0.011 0.802 ----- 0.244 RESID 63 (D): -1.150 -0.078 ----- 1.357 -1.233 -1.141 RESID 64 (L): ----- -0.241 ----- 1.815 -2.747 0.423 RESID 65 (P): ----- -0.177 ----- 0.049 -0.382 ----- RESID 66 (D): 0.520 -0.036 ----- 1.058 0.091 -0.061 RESID 67 (S): ----- 0.075 0.710 0.093 -0.238 ----- RESID 68 (I): 1.186 0.621 -1.526 -0.159 3.348 0.184 RESID 69 (V): 1.965 -0.006 -0.551 -0.702 1.326 -0.990 RESID 70 (P): ----- -0.058 2.079 0.412 -0.601 ----- RESID 71 (L): -0.311 -0.207 -1.888 0.525 -0.317 0.395 RESID 72 (F): -0.171 -0.171 -1.122 0.106 0.891 -0.829 RESID 73 (Q): -0.775 -0.133 -0.648 -0.598 -0.295 0.548 RESID 74 (G): -1.640 ----- -0.171 0.326 ----- -0.078 RESID 75 (I): 0.873 -0.272 1.459 0.343 0.557 0.044 RESID 76 (K): 0.789 -0.445 -0.367 0.459 0.478 0.271 RESID 77 (D): -3.192 -0.086 0.460 0.101 -0.522 0.174 RESID 78 (S): -3.308 0.313 -0.283 -0.296 0.566 0.256 RESID 79 (L): -0.445 0.412 -2.486 -2.344 -3.065 -0.722 RESID 80 (G): 1.889 ----- -0.003 -0.201 ----- -0.671 RESID 81 (F): 2.024 0.366 1.976 0.072 -1.341 0.639 RESID 82 (Q): 5.707 0.149 -0.925 2.024 1.456 2.311 RESID 83 (P): ----- 0.018 1.528 -0.752 -0.763 ----- RESID 84 (N): 1.443 0.013 -0.208 -0.583 -0.788 0.757 RESID 85 (L): 2.243 -0.134 0.132 0.910 -0.714 -0.306 RESID 86 (R): 4.747 0.482 0.574 0.923 -0.948 -0.142 RESID 87 (Y): -2.919 1.190 -0.257 -1.178 3.186 0.458 RESID 88 (G): 1.854 ----- 1.555 0.885 ----- 0.758 RESID 89 (V): -0.041 0.488 -1.001 -0.427 0.333 -0.650 RESID 90 (I): -0.973 0.109 -0.615 0.650 0.455 0.088 RESID 91 (A): -0.734 -0.143 -1.813 -0.480 0.778 0.421 RESID 92 (L): ----- -0.055 0.528 0.528 -2.977 ----- RESID 93 (G): 1.673 ----- 0.258 -0.276 ----- -0.383 RESID 94 (D): -1.768 0.196 -0.413 1.501 0.677 -0.369 RESID 95 (S): 1.557 -0.157 -0.122 0.580 -0.892 0.304 RESID 96 (S): 3.047 -0.155 -0.895 0.671 -0.660 0.870 RESID 97 (Y): -0.142 0.414 -0.300 -0.146 1.449 0.003 RESID 98 (V): -2.621 0.072 -0.428 -0.043 -0.409 -0.227 RESID 99 (N): 0.753 0.122 -1.551 -1.110 -0.399 -0.267 RESID 100 (F): -0.456 0.453 -1.195 -2.706 1.652 -0.220 RESID 101 (C): ----- -0.735 ----- 5.049 -1.192 1.162 RESID 102 (N): ----- -0.136 ----- 0.453 -0.102 -0.224 RESID 103 (G): ----- ----- -0.069 0.327 ----- ----- RESID 104 (G): -3.523 ----- -1.621 0.959 ----- -0.556 RESID 105 (K): -1.711 -0.017 0.695 0.342 -0.435 0.092 RESID 106 (Q): 0.392 0.043 0.961 -0.272 0.133 0.115 RESID 107 (F): 2.758 -0.159 0.716 0.058 0.289 -0.046 RESID 108 (D): -2.865 -0.284 -1.376 0.939 2.910 0.012 RESID 109 (A): -4.050 -0.072 0.800 0.114 -0.250 0.096 RESID 110 (L): -0.167 0.091 -1.208 0.054 0.914 -0.055 RESID 111 (L): 0.154 -0.012 0.762 0.068 -2.128 0.224 RESID 112 (Q): 0.788 -0.029 2.272 0.830 1.074 0.727 RESID 113 (E): 4.172 0.140 -0.148 0.575 -0.084 0.090 RESID 114 (Q): -0.379 0.400 -2.738 -1.411 -4.111 -0.027 RESID 115 (S): 0.736 -0.248 -1.350 2.130 -3.071 -0.278 RESID 116 (A): -5.233 0.670 0.517 -1.109 1.303 0.160 RESID 117 (Q): -2.121 0.023 -1.656 -0.414 -0.518 0.186 RESID 118 (R): 6.251 -1.933 1.213 1.315 -3.147 0.000 RESID 119 (V): 10.302 -0.390 0.714 0.776 -1.495 0.681 RESID 120 (G): 1.007 ----- -0.759 -1.437 ----- 0.238 RESID 121 (E): -2.507 -0.110 0.385 -0.530 0.554 0.151 RESID 122 (M): 0.610 -0.418 0.351 1.990 0.957 0.350 RESID 123 (L): 7.462 -0.039 -1.180 0.531 -1.329 0.490 RESID 124 (L): 1.147 0.363 0.270 0.514 -1.517 0.158 RESID 125 (I): -0.410 -0.011 -0.344 0.389 -0.591 0.440 RESID 126 (D): -0.470 -0.236 0.409 -0.079 1.327 0.563 RESID 127 (A): 2.463 -0.163 -0.036 0.020 -0.278 0.738 RESID 128 (S): -1.175 0.067 -0.618 0.573 0.233 0.055 RESID 129 (E): 0.231 -0.083 -0.259 -0.061 -0.189 -0.541 RESID 130 (N): -2.580 0.038 -1.935 -0.298 -0.191 -0.199 RESID 131 (P): ----- 0.052 0.272 -0.228 0.634 ----- RESID 132 (E): 0.072 0.128 -1.037 -0.005 0.355 -0.435 RESID 133 (P): ----- -0.215 -0.664 0.255 0.140 ----- RESID 134 (E): 5.119 0.986 -0.254 -1.802 -1.606 1.837 RESID 135 (T): 1.688 -0.018 0.602 -0.174 0.352 0.135 RESID 136 (E): -2.350 0.052 -0.213 -0.939 1.569 -0.003 RESID 137 (S): 0.362 -0.142 -0.948 0.195 -1.565 0.400 RESID 138 (N): 2.282 -0.131 0.318 -0.253 -2.800 0.338 RESID 139 (P): ----- 0.104 1.600 0.364 -0.610 ----- RESID 140 (W): -2.046 -0.062 1.181 0.405 1.191 -0.630 RESID 141 (V): 3.511 0.059 -1.146 -0.375 -0.139 0.835 RESID 142 (E): 0.991 -0.307 0.102 0.381 0.221 0.415 RESID 143 (Q): -3.366 0.150 -0.063 1.393 0.469 -0.468 RESID 144 (W): 3.924 -0.593 -0.217 2.311 0.345 0.590 RESID 145 (G): -5.381 ----- 1.917 -0.555 ----- 0.226 RESID 146 (T): -3.331 0.264 0.089 -1.158 1.028 -0.066 RESID 147 (L): 1.211 -0.121 0.460 -1.509 -0.066 -0.094 RESID 148 (L): -0.970 -0.046 -1.355 -0.060 -1.251 -0.550 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 119 Average Difference: -0.131 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 154 Average Difference: -0.023 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 132 Average Difference: 0.116 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 141 Average Difference: -0.072 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 127 Average Difference: 0.026 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 125 Average Difference: -0.059 +/- 0.539 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.694 -0.465 RESID 2 (A): C 173.315 173.315 175.580 -2.265 RESID 2 (A): CA 51.580 51.580 51.467 0.114 RESID 2 (A): CB 20.223 20.223 21.031 -0.808 RESID 3 (E): N 121.874 121.874 120.386 1.488 RESID 3 (E): HA 5.274 5.274 5.584 -0.310 RESID 3 (E): C 174.545 174.545 175.482 -0.937 RESID 3 (E): CA 55.850 55.850 55.041 0.809 RESID 3 (E): CB 31.720 31.720 32.356 -0.636 RESID 3 (E): H 8.696 8.696 8.839 -0.143 RESID 4 (I): N 120.672 120.672 125.381 -4.709 RESID 4 (I): HA 5.109 5.109 4.786 0.323 RESID 4 (I): C 175.463 175.463 174.805 0.658 RESID 4 (I): CA 59.833 59.833 60.053 -0.220 RESID 4 (I): CB 43.670 43.670 40.880 2.790 RESID 4 (I): H 8.860 8.860 9.324 -0.464 RESID 5 (G): N 119.310 119.310 114.332 4.978 RESID 5 (G): C 171.260 171.260 172.825 -1.565 RESID 5 (G): CA 43.820 43.820 43.282 0.538 RESID 5 (G): H 8.469 8.469 8.084 0.385 RESID 6 (I): N 126.915 126.915 125.811 1.104 RESID 6 (I): HA 5.190 5.190 5.020 0.170 RESID 6 (I): C 173.901 173.901 174.455 -0.554 RESID 6 (I): CA 60.000 60.000 60.621 -0.621 RESID 6 (I): CB 38.000 38.000 39.948 -1.948 RESID 6 (I): H 9.056 9.056 9.137 -0.081 RESID 7 (F): N 127.354 127.354 127.225 0.129 RESID 7 (F): HA 4.512 4.512 4.998 -0.486 RESID 7 (F): C 174.230 174.230 174.740 -0.510 RESID 7 (F): CA 58.410 58.410 56.552 1.858 RESID 7 (F): CB 41.728 41.728 40.688 1.040 RESID 7 (F): H 8.960 8.960 9.388 -0.428 RESID 8 (V): HA 5.060 5.060 4.755 0.305 RESID 8 (V): C 175.450 175.450 175.304 0.146 RESID 8 (V): CA 61.200 61.200 60.994 0.206 RESID 8 (V): CB 34.437 34.437 33.510 0.927 RESID 9 (G): N 115.000 115.000 115.588 -0.588 RESID 9 (G): C 173.150 173.150 173.996 -0.846 RESID 9 (G): CA 45.000 45.000 44.829 0.171 RESID 9 (G): H 9.393 9.393 8.918 0.475 RESID 12 (Y): HA 4.695 4.695 4.261 0.434 RESID 12 (Y): C 176.560 176.560 177.407 -0.847 RESID 12 (Y): CA 57.750 57.750 60.598 -2.848 RESID 12 (Y): CB 38.000 38.000 39.041 -1.041 RESID 13 (G): N 109.870 109.870 114.394 -4.524 RESID 13 (G): C 175.930 175.930 173.770 2.160 RESID 13 (G): CA 46.000 46.000 44.645 1.355 RESID 13 (G): H 8.500 8.500 7.902 0.598 RESID 17 (L): HA 4.230 4.230 4.545 -0.315 RESID 17 (L): C 179.210 179.210 177.596 1.614 RESID 17 (L): CA 58.400 58.400 55.855 2.545 RESID 17 (L): CB 41.300 41.300 42.603 -1.303 RESID 18 (V): N 117.231 117.231 121.018 -3.787 RESID 18 (V): HA 3.323 3.323 3.721 -0.398 RESID 18 (V): C 178.460 178.460 177.773 0.687 RESID 18 (V): CA 66.866 66.866 66.082 0.784 RESID 18 (V): CB 31.460 31.460 31.022 0.438 RESID 18 (V): H 7.645 7.645 8.119 -0.474 RESID 19 (A): N 121.820 121.820 121.752 0.068 RESID 19 (A): HA 3.816 3.816 4.072 -0.256 RESID 19 (A): C 178.180 178.180 179.791 -1.611 RESID 19 (A): CA 55.576 55.576 55.269 0.307 RESID 19 (A): CB 20.000 20.000 17.910 2.090 RESID 19 (A): H 8.010 8.010 8.479 -0.469 RESID 20 (E): N 118.960 118.960 118.235 0.725 RESID 20 (E): HA 4.016 4.016 4.020 -0.004 RESID 20 (E): C 180.950 180.950 179.345 1.605 RESID 20 (E): CA 59.666 59.666 59.032 0.634 RESID 20 (E): CB 29.300 29.300 29.379 -0.079 RESID 20 (E): H 8.700 8.700 7.983 0.717 RESID 21 (E): N 121.371 121.371 119.641 1.730 RESID 21 (E): HA 4.044 4.044 4.076 -0.032 RESID 21 (E): C 179.419 179.419 178.805 0.614 RESID 21 (E): CA 59.310 59.310 59.244 0.066 RESID 21 (E): CB 29.561 29.561 29.291 0.270 RESID 21 (E): H 8.632 8.632 7.876 0.756 RESID 22 (A): N 121.329 121.329 122.794 -1.465 RESID 22 (A): HA 4.058 4.058 4.085 -0.027 RESID 22 (A): C 178.823 178.823 179.383 -0.560 RESID 22 (A): CA 54.677 54.677 55.649 -0.972 RESID 22 (A): CB 17.643 17.643 18.131 -0.488 RESID 22 (A): H 8.182 8.182 8.609 -0.427 RESID 23 (E): N 119.035 119.035 119.577 -0.542 RESID 23 (E): HA 3.404 3.404 4.037 -0.633 RESID 23 (E): C 178.375 178.375 178.648 -0.273 RESID 23 (E): CA 60.308 60.308 59.754 0.554 RESID 23 (E): CB 28.930 28.930 29.526 -0.596 RESID 23 (E): H 8.387 8.387 8.371 0.016 RESID 24 (A): N 122.207 122.207 122.340 -0.133 RESID 24 (A): HA 4.030 4.030 4.104 -0.074 RESID 24 (A): C 181.132 181.132 179.925 1.207 RESID 24 (A): CA 55.487 55.487 55.086 0.401 RESID 24 (A): CB 18.000 18.000 18.594 -0.594 RESID 24 (A): H 7.535 7.535 7.932 -0.397 RESID 25 (I): N 121.059 121.059 120.077 0.982 RESID 25 (I): HA 3.664 3.664 3.737 -0.073 RESID 25 (I): C 178.419 178.419 177.899 0.520 RESID 25 (I): CA 65.108 65.108 65.937 -0.829 RESID 25 (I): CB 38.963 38.963 38.181 0.782 RESID 25 (I): H 7.800 7.800 8.534 -0.734 RESID 26 (L): N 119.307 119.307 120.780 -1.473 RESID 26 (L): HA 4.176 4.176 4.105 0.071 RESID 26 (L): C 179.863 179.863 179.568 0.295 RESID 26 (L): CA 57.946 57.946 58.302 -0.356 RESID 26 (L): CB 41.140 41.140 41.159 -0.019 RESID 26 (L): H 8.509 8.509 8.649 -0.140 RESID 27 (T): N 117.830 117.830 115.909 1.921 RESID 27 (T): HA 4.524 4.524 4.332 0.192 RESID 27 (T): C 179.027 179.027 176.373 2.654 RESID 27 (T): CA 66.000 66.000 66.564 -0.563 RESID 27 (T): CB 68.600 68.600 68.646 -0.046 RESID 27 (T): H 8.796 8.796 8.514 0.282 RESID 28 (A): N 126.313 126.313 122.524 3.789 RESID 28 (A): HA 4.205 4.205 4.140 0.065 RESID 28 (A): C 179.360 179.360 179.648 -0.288 RESID 28 (A): CA 55.000 55.000 54.279 0.721 RESID 28 (A): CB 17.650 17.650 18.209 -0.558 RESID 28 (A): H 7.832 7.832 7.873 -0.041 RESID 29 (Q): N 115.527 115.527 116.406 -0.879 RESID 29 (Q): HA 4.127 4.127 4.155 -0.028 RESID 29 (Q): C 176.547 176.547 176.959 -0.412 RESID 29 (Q): CA 56.563 56.563 56.746 -0.183 RESID 29 (Q): CB 29.410 29.410 29.632 -0.222 RESID 29 (Q): H 7.353 7.353 8.269 -0.916 RESID 30 (G): N 105.961 105.961 106.382 -0.421 RESID 30 (G): C 174.785 174.785 173.441 1.344 RESID 30 (G): CA 44.500 44.500 44.600 -0.100 RESID 30 (G): H 7.923 7.923 7.660 0.263 RESID 31 (H): N 119.471 119.471 118.792 0.679 RESID 31 (H): HA 4.835 4.835 4.845 -0.010 RESID 31 (H): C 174.665 174.665 173.936 0.729 RESID 31 (H): CA 55.842 55.842 54.837 1.005 RESID 31 (H): CB 32.000 32.000 31.774 0.226 RESID 31 (H): H 7.558 7.558 8.203 -0.645 RESID 32 (K): N 121.854 121.854 121.088 0.766 RESID 32 (K): HA 4.723 4.723 4.592 0.131 RESID 32 (K): C 174.466 174.466 174.409 0.057 RESID 32 (K): CA 54.865 54.865 54.572 0.293 RESID 32 (K): CB 32.960 32.960 32.685 0.275 RESID 32 (K): H 8.665 8.665 8.937 -0.272 RESID 33 (A): N 130.188 130.188 129.262 0.926 RESID 33 (A): HA 5.818 5.818 5.646 0.172 RESID 33 (A): C 175.567 175.567 176.424 -0.857 RESID 33 (A): CA 49.976 49.976 50.569 -0.593 RESID 33 (A): CB 22.297 22.297 21.637 0.660 RESID 33 (A): H 8.837 8.837 7.941 0.896 RESID 34 (T): N 117.164 117.164 116.992 0.172 RESID 34 (T): HA 4.359 4.359 4.569 -0.210 RESID 34 (T): C 171.315 171.315 172.798 -1.483 RESID 34 (T): CA 61.840 61.840 60.811 1.029 RESID 34 (T): CB 71.800 71.800 71.938 -0.138 RESID 34 (T): H 7.826 7.826 8.800 -0.974 RESID 35 (V): N 126.650 126.650 122.643 4.007 RESID 35 (V): HA 4.183 4.183 4.419 -0.236 RESID 35 (V): C 174.675 174.675 175.083 -0.408 RESID 35 (V): CA 61.928 61.928 61.820 0.108 RESID 35 (V): CB 32.650 32.650 32.655 -0.005 RESID 35 (V): H 8.496 8.496 8.360 0.136 RESID 36 (F): N 127.630 127.630 126.963 0.667 RESID 36 (F): HA 4.551 4.551 4.704 -0.153 RESID 36 (F): C 174.347 174.347 174.591 -0.244 RESID 36 (F): CA 57.482 57.482 56.742 0.740 RESID 36 (F): CB 40.165 40.165 41.564 -1.399 RESID 36 (F): H 9.164 9.164 9.162 0.002 RESID 37 (E): N 123.516 123.516 123.468 0.048 RESID 37 (E): HA 4.470 4.470 4.573 -0.103 RESID 37 (E): C 175.954 175.954 175.816 0.138 RESID 37 (E): CA 55.719 55.719 55.717 0.002 RESID 37 (E): CB 31.460 31.460 32.156 -0.696 RESID 37 (E): H 8.455 8.455 8.563 -0.108 RESID 38 (D): N 120.395 120.395 122.235 -1.840 RESID 38 (D): HA 4.833 4.833 4.464 0.369 RESID 38 (D): C 173.920 173.920 174.695 -0.775 RESID 38 (D): CA 54.477 54.477 54.127 0.350 RESID 38 (D): CB 40.604 40.604 40.517 0.087 RESID 38 (D): H 9.602 9.602 8.757 0.845 RESID 39 (P): HA 4.680 4.680 4.664 0.016 RESID 39 (P): C 176.274 176.274 176.544 -0.270 RESID 39 (P): CA 62.984 62.984 63.526 -0.542 RESID 39 (P): CB 34.400 34.400 33.251 1.149 RESID 40 (E): N 119.026 119.026 121.085 -2.059 RESID 40 (E): HA 4.728 4.728 4.444 0.284 RESID 40 (E): C 177.827 177.827 178.750 -0.923 RESID 40 (E): CA 53.970 53.970 55.571 -1.601 RESID 40 (E): CB 33.400 33.400 31.084 2.316 RESID 40 (E): H 9.178 9.178 8.766 0.412 RESID 41 (L): N 123.708 123.708 124.987 -1.279 RESID 41 (L): HA 3.894 3.894 4.246 -0.352 RESID 41 (L): C 178.730 178.730 177.573 1.157 RESID 41 (L): CA 58.407 58.407 57.576 0.831 RESID 41 (L): CB 41.653 41.653 41.457 0.196 RESID 41 (L): H 9.160 9.160 8.825 0.335 RESID 42 (S): N 110.500 110.500 114.477 -3.977 RESID 42 (S): HA 4.010 4.010 4.318 -0.308 RESID 42 (S): C 176.300 176.300 174.970 1.330 RESID 42 (S): CA 61.600 61.600 60.682 0.918 RESID 42 (S): CB 62.140 62.140 62.792 -0.652 RESID 42 (S): H 8.415 8.415 8.566 -0.151 RESID 43 (D): N 119.770 119.770 120.623 -0.853 RESID 43 (D): HA 4.457 4.457 4.700 -0.243 RESID 43 (D): C 176.150 176.150 176.159 -0.009 RESID 43 (D): CA 56.750 56.750 55.704 1.046 RESID 43 (D): CB 42.700 42.700 40.962 1.738 RESID 43 (D): H 7.690 7.690 8.107 -0.417 RESID 44 (W): N 118.500 118.500 121.292 -2.792 RESID 44 (W): HA 4.210 4.210 4.534 -0.324 RESID 44 (W): C 177.150 177.150 177.416 -0.266 RESID 44 (W): CA 59.387 59.387 59.001 0.386 RESID 44 (W): CB 30.310 30.310 30.322 -0.012 RESID 44 (W): H 7.464 7.464 7.531 -0.067 RESID 45 (L): N 114.100 114.100 121.394 -7.294 RESID 45 (L): HA 4.175 4.175 4.080 0.095 RESID 45 (L): C 176.300 176.300 175.852 0.448 RESID 45 (L): CA 59.560 59.560 60.326 -0.766 RESID 45 (L): CB 39.220 39.220 39.474 -0.254 RESID 45 (L): H 7.550 7.550 8.639 -1.089 RESID 46 (P): HA 4.380 4.380 4.222 0.158 RESID 46 (P): C 176.799 176.799 177.427 -0.628 RESID 46 (P): CA 65.287 65.287 64.748 0.539 RESID 46 (P): CB 31.600 31.600 31.169 0.431 RESID 47 (Y): N 113.790 113.790 116.060 -2.270 RESID 47 (Y): HA 4.120 4.120 4.553 -0.433 RESID 47 (Y): C 175.730 175.730 178.103 -2.373 RESID 47 (Y): CA 59.200 59.200 57.745 1.455 RESID 47 (Y): CB 38.016 38.016 37.458 0.558 RESID 47 (Y): H 8.291 8.291 8.220 0.071 RESID 48 (Q): N 116.524 116.524 120.545 -4.021 RESID 48 (Q): HA 3.885 3.885 3.971 -0.086 RESID 48 (Q): C 174.381 174.381 176.523 -2.142 RESID 48 (Q): CA 59.826 59.826 59.378 0.448 RESID 48 (Q): CB 31.000 31.000 28.922 2.078 RESID 48 (Q): H 7.300 7.300 7.489 -0.189 RESID 49 (D): N 114.657 114.657 114.223 0.434 RESID 49 (D): HA 4.687 4.687 4.630 0.057 RESID 49 (D): C 176.307 176.307 175.888 0.419 RESID 49 (D): CA 51.735 51.735 53.815 -2.080 RESID 49 (D): CB 40.200 40.200 41.215 -1.016 RESID 49 (D): H 7.854 7.854 8.423 -0.569 RESID 50 (K): N 123.514 123.514 119.277 4.237 RESID 50 (K): HA 4.590 4.590 4.309 0.281 RESID 50 (K): C 172.964 172.964 175.335 -2.371 RESID 50 (K): CA 54.693 54.693 55.922 -1.229 RESID 50 (K): CB 33.355 33.355 34.491 -1.136 RESID 50 (K): H 7.833 7.833 7.345 0.488 RESID 51 (Y): N 118.375 118.375 115.386 2.989 RESID 51 (Y): HA 6.055 6.055 5.735 0.320 RESID 51 (Y): C 175.875 175.875 175.807 0.068 RESID 51 (Y): CA 56.421 56.421 56.520 -0.099 RESID 51 (Y): CB 42.477 42.477 42.103 0.374 RESID 51 (Y): H 7.745 7.745 8.437 -0.692 RESID 52 (V): N 112.527 112.527 115.867 -3.340 RESID 52 (V): HA 5.500 5.500 4.987 0.513 RESID 52 (V): C 173.910 173.910 174.049 -0.139 RESID 52 (V): CA 58.696 58.696 60.567 -1.871 RESID 52 (V): CB 36.492 36.492 35.165 1.327 RESID 52 (V): H 8.673 8.673 8.501 0.172 RESID 53 (L): N 124.294 124.294 125.092 -0.798 RESID 53 (L): HA 4.900 4.900 5.348 -0.448 RESID 53 (L): C 175.070 175.070 174.565 0.505 RESID 53 (L): CA 52.566 52.566 53.203 -0.637 RESID 53 (L): CB 45.230 45.230 46.466 -1.236 RESID 53 (L): H 9.137 9.137 9.213 -0.076 RESID 54 (V): N 127.850 127.850 126.308 1.542 RESID 54 (V): HA 4.510 4.510 4.671 -0.161 RESID 54 (V): C 174.030 174.030 174.653 -0.623 RESID 54 (V): CA 61.825 61.825 61.131 0.694 RESID 54 (V): CB 32.691 32.691 32.956 -0.265 RESID 54 (V): H 8.619 8.619 8.740 -0.121 RESID 55 (V): N 127.181 127.181 127.500 -0.319 RESID 55 (V): HA 5.085 5.085 4.851 0.234 RESID 55 (V): C 174.942 174.942 174.444 0.498 RESID 55 (V): CA 60.069 60.069 60.708 -0.639 RESID 55 (V): CB 33.222 33.222 34.236 -1.014 RESID 55 (V): H 8.578 8.578 9.047 -0.469 RESID 56 (T): N 117.420 117.420 122.741 -5.321 RESID 56 (T): HA 5.590 5.590 4.785 0.805 RESID 56 (T): C 172.640 172.640 173.429 -0.789 RESID 56 (T): CA 59.359 59.359 61.398 -2.038 RESID 56 (T): CB 70.715 70.715 70.102 0.613 RESID 56 (T): H 8.710 8.710 8.612 0.098 RESID 57 (S): HA 5.250 5.250 4.832 0.418 RESID 57 (S): CA 57.730 57.730 58.194 -0.464 RESID 57 (S): CB 64.500 64.500 64.242 0.258 RESID 57 (S): H 8.075 8.075 8.622 -0.547 RESID 58 (T): H 7.900 7.900 8.369 -0.469 RESID 59 (T): HA 4.900 4.900 4.108 0.792 RESID 59 (T): CA 61.200 61.200 64.897 -3.697 RESID 59 (T): CB 73.400 73.400 68.864 4.536 RESID 59 (T): H 9.230 9.230 7.471 1.759 RESID 60 (G): CA 46.500 46.500 44.077 2.423 RESID 61 (Q): HA 4.406 4.406 3.791 0.615 RESID 61 (Q): C 175.950 175.950 175.505 0.445 RESID 61 (Q): CA 55.350 55.350 57.065 -1.715 RESID 61 (Q): CB 29.160 29.160 27.928 1.232 RESID 62 (G): N 108.420 108.420 101.589 6.831 RESID 62 (G): C 173.134 173.134 173.337 -0.203 RESID 62 (G): CA 45.784 45.784 44.525 1.259 RESID 62 (G): H 8.073 8.073 7.857 0.216 RESID 63 (D): N 118.400 118.400 120.318 -1.918 RESID 63 (D): HA 4.780 4.780 4.717 0.063 RESID 63 (D): CA 53.296 53.296 52.964 0.332 RESID 63 (D): CB 42.740 42.740 42.405 0.335 RESID 63 (D): H 7.248 7.248 7.890 -0.642 RESID 64 (L): HA 4.400 4.400 4.397 0.003 RESID 64 (L): CA 53.150 53.150 52.240 0.910 RESID 64 (L): CB 41.687 41.687 42.241 -0.554 RESID 64 (L): H 8.445 8.445 7.993 0.452 RESID 65 (P): HA 4.293 4.293 4.577 -0.284 RESID 65 (P): CA 62.344 62.344 62.012 0.332 RESID 65 (P): CB 32.480 32.480 32.720 -0.240 RESID 66 (D): N 121.200 121.200 121.244 -0.044 RESID 66 (D): HA 4.260 4.260 4.351 -0.091 RESID 66 (D): CA 57.630 57.630 56.347 1.283 RESID 66 (D): CB 40.800 40.800 40.763 0.037 RESID 66 (D): H 8.605 8.605 8.795 -0.190 RESID 67 (S): HA 4.292 4.292 4.331 -0.039 RESID 67 (S): C 175.650 175.650 174.620 1.030 RESID 67 (S): CA 60.500 60.500 60.773 -0.273 RESID 67 (S): CB 63.530 63.530 63.354 0.176 RESID 68 (I): N 120.550 120.550 119.477 1.073 RESID 68 (I): HA 5.110 5.110 4.436 0.674 RESID 68 (I): C 174.713 174.713 176.097 -1.384 RESID 68 (I): CA 60.400 60.400 60.385 0.015 RESID 68 (I): CB 43.240 43.240 39.126 4.114 RESID 68 (I): H 7.870 7.870 7.637 0.233 RESID 69 (V): N 125.740 125.740 123.802 1.938 RESID 69 (V): HA 3.745 3.745 3.627 0.118 RESID 69 (V): C 174.500 174.500 174.873 -0.373 RESID 69 (V): CA 68.550 68.550 69.472 -0.922 RESID 69 (V): CB 30.130 30.130 29.430 0.700 RESID 69 (V): H 7.428 7.428 7.901 -0.473 RESID 70 (P): HA 4.292 4.292 4.306 -0.014 RESID 70 (P): C 180.820 180.820 178.909 1.911 RESID 70 (P): CA 66.470 66.470 66.054 0.416 RESID 70 (P): CB 30.657 30.657 31.212 -0.555 RESID 71 (L): N 119.467 119.467 120.066 -0.599 RESID 71 (L): HA 3.845 3.845 4.054 -0.209 RESID 71 (L): C 176.489 176.489 178.409 -1.920 RESID 71 (L): CA 58.207 58.207 57.859 0.348 RESID 71 (L): CB 41.486 41.486 41.745 -0.259 RESID 71 (L): H 7.918 7.918 7.380 0.538 RESID 72 (F): N 119.361 119.361 119.573 -0.212 RESID 72 (F): HA 3.145 3.145 3.399 -0.254 RESID 72 (F): C 175.968 175.968 177.080 -1.112 RESID 72 (F): CA 61.821 61.821 61.758 0.063 RESID 72 (F): CB 39.547 39.547 38.702 0.845 RESID 72 (F): H 7.903 7.903 8.705 -0.802 RESID 73 (Q): N 116.100 116.100 116.810 -0.710 RESID 73 (Q): HA 3.527 3.527 3.731 -0.204 RESID 73 (Q): C 177.871 177.871 178.522 -0.651 RESID 73 (Q): CA 58.140 58.140 58.942 -0.802 RESID 73 (Q): CB 28.147 28.147 28.440 -0.293 RESID 73 (Q): H 9.042 9.042 8.716 0.326 RESID 74 (G): N 107.110 107.110 108.599 -1.489 RESID 74 (G): C 175.894 175.894 176.166 -0.272 RESID 74 (G): CA 47.280 47.280 46.950 0.330 RESID 74 (G): H 8.045 8.045 8.040 0.005 RESID 75 (I): N 123.629 123.629 122.819 0.810 RESID 75 (I): HA 3.050 3.050 3.355 -0.305 RESID 75 (I): C 178.622 178.622 177.125 1.497 RESID 75 (I): CA 65.257 65.257 64.953 0.304 RESID 75 (I): CB 37.968 37.968 37.386 0.582 RESID 75 (I): H 8.174 8.174 8.135 0.039 RESID 76 (K): N 119.363 119.363 118.700 0.663 RESID 76 (K): HA 3.305 3.305 3.755 -0.450 RESID 76 (K): C 177.909 177.909 178.217 -0.308 RESID 76 (K): CA 59.705 59.705 59.310 0.395 RESID 76 (K): CB 32.350 32.350 31.889 0.461 RESID 76 (K): H 7.600 7.600 7.411 0.189 RESID 77 (D): N 115.190 115.190 118.011 -2.821 RESID 77 (D): HA 4.482 4.482 4.552 -0.070 RESID 77 (D): C 178.825 178.825 178.264 0.561 RESID 77 (D): CA 56.280 56.280 56.144 0.136 RESID 77 (D): CB 41.190 41.190 41.839 -0.649 RESID 77 (D): H 8.482 8.482 8.342 0.140 RESID 78 (S): N 112.576 112.576 116.155 -3.579 RESID 78 (S): HA 4.728 4.728 4.383 0.345 RESID 78 (S): C 174.556 174.556 174.982 -0.426 RESID 78 (S): CA 60.045 60.045 60.609 -0.565 RESID 78 (S): CB 64.643 64.643 63.877 0.765 RESID 78 (S): H 8.273 8.273 7.997 0.276 RESID 79 (L): N 120.833 120.833 121.121 -0.288 RESID 79 (L): HA 4.815 4.815 4.419 0.396 RESID 79 (L): C 176.251 176.251 178.734 -2.483 RESID 79 (L): CA 53.960 53.960 56.281 -2.321 RESID 79 (L): CB 39.196 39.196 42.365 -3.169 RESID 79 (L): H 7.025 7.025 7.515 -0.490 RESID 80 (G): N 108.861 108.861 107.191 1.670 RESID 80 (G): C 173.623 173.623 173.725 -0.102 RESID 80 (G): CA 46.229 46.229 46.409 -0.180 RESID 80 (G): H 7.499 7.499 8.210 -0.711 RESID 81 (F): N 121.441 121.441 119.273 2.168 RESID 81 (F): HA 5.060 5.060 4.637 0.423 RESID 81 (F): C 174.411 174.411 172.392 2.019 RESID 81 (F): CA 57.211 57.211 57.481 -0.270 RESID 81 (F): CB 40.620 40.620 41.767 -1.147 RESID 81 (F): H 8.018 8.018 7.369 0.649 RESID 82 (Q): N 126.480 126.480 121.608 4.872 RESID 82 (Q): HA 4.890 4.890 4.712 0.178 RESID 82 (Q): C 172.700 172.700 173.697 -0.997 RESID 82 (Q): CA 54.177 54.177 52.470 1.707 RESID 82 (Q): CB 32.600 32.600 30.435 2.165 RESID 82 (Q): H 9.588 9.588 7.662 1.926 RESID 83 (P): HA 4.373 4.373 4.259 0.114 RESID 83 (P): C 178.163 178.163 176.631 1.532 RESID 83 (P): CA 63.691 63.691 64.470 -0.779 RESID 83 (P): CB 31.865 31.865 32.564 -0.699 RESID 84 (N): N 116.900 116.900 114.369 2.531 RESID 84 (N): HA 4.769 4.769 4.799 -0.030 RESID 84 (N): C 173.332 173.332 173.422 -0.090 RESID 84 (N): CA 52.560 52.560 52.695 -0.135 RESID 84 (N): CB 39.260 39.260 40.271 -1.011 RESID 84 (N): H 8.578 8.578 7.804 0.774 RESID 85 (L): N 124.380 124.380 122.289 2.091 RESID 85 (L): HA 4.046 4.046 4.205 -0.159 RESID 85 (L): C 175.880 175.880 175.803 0.077 RESID 85 (L): CA 55.842 55.842 55.028 0.814 RESID 85 (L): CB 42.300 42.300 43.071 -0.771 RESID 85 (L): H 7.240 7.240 7.595 -0.355 RESID 86 (R): N 128.715 128.715 123.655 5.060 RESID 86 (R): HA 5.794 5.794 5.693 0.101 RESID 86 (R): C 175.554 175.554 175.675 -0.121 RESID 86 (R): CA 54.442 54.442 53.331 1.111 RESID 86 (R): CB 32.873 32.873 33.458 -0.584 RESID 86 (R): H 7.732 7.732 7.784 -0.052 RESID 87 (Y): N 117.420 117.420 117.554 -0.134 RESID 87 (Y): HA 6.765 6.765 5.857 0.908 RESID 87 (Y): C 172.931 172.931 173.596 -0.665 RESID 87 (Y): CA 55.261 55.261 56.297 -1.036 RESID 87 (Y): CB 44.938 44.938 41.589 3.349 RESID 87 (Y): H 8.783 8.783 8.226 0.557 RESID 88 (G): N 107.765 107.765 105.041 2.724 RESID 88 (G): C 172.621 172.621 171.410 1.211 RESID 88 (G): CA 43.861 43.861 44.066 -0.205 RESID 88 (G): H 8.905 8.905 8.573 0.332 RESID 89 (V): N 118.180 118.180 118.648 -0.468 RESID 89 (V): HA 5.001 5.001 5.099 -0.098 RESID 89 (V): C 172.939 172.939 173.040 -0.101 RESID 89 (V): CA 60.999 60.999 59.209 1.790 RESID 89 (V): CB 36.398 36.398 35.352 1.046 RESID 89 (V): H 7.499 7.499 8.391 -0.892 RESID 90 (I): N 125.000 125.000 126.089 -1.089 RESID 90 (I): HA 4.127 4.127 4.092 0.035 RESID 90 (I): C 173.099 173.099 173.730 -0.631 RESID 90 (I): CA 60.488 60.488 59.601 0.887 RESID 90 (I): CB 40.398 40.398 39.728 0.670 RESID 90 (I): H 8.810 8.810 8.654 0.156 RESID 91 (A): N 129.036 129.036 130.005 -0.969 RESID 91 (A): HA 5.326 5.326 5.238 0.088 RESID 91 (A): C 174.000 174.000 175.864 -1.864 RESID 91 (A): CA 49.000 49.000 49.899 -0.899 RESID 91 (A): CB 22.100 22.100 20.976 1.124 RESID 91 (A): H 9.253 9.253 8.839 0.414 RESID 92 (L): HA 4.931 4.931 5.122 -0.191 RESID 92 (L): C 177.366 177.366 176.446 0.920 RESID 92 (L): CA 54.917 54.917 54.291 0.626 RESID 92 (L): CB 43.400 43.400 46.373 -2.973 RESID 93 (G): N 110.663 110.663 107.734 2.929 RESID 93 (G): C 172.029 172.029 171.922 0.107 RESID 93 (G): CA 45.730 45.730 45.905 -0.175 RESID 93 (G): H 8.687 8.687 8.719 -0.032 RESID 94 (D): N 119.304 119.304 121.185 -1.881 RESID 94 (D): HA 5.260 5.260 5.603 -0.343 RESID 94 (D): C 176.978 176.978 177.709 -0.731 RESID 94 (D): CA 53.607 53.607 52.088 1.519 RESID 94 (D): CB 43.000 43.000 43.658 -0.658 RESID 94 (D): H 8.129 8.129 8.620 -0.491 RESID 95 (S): N 123.897 123.897 122.437 1.460 RESID 95 (S): HA 3.895 3.895 4.284 -0.389 RESID 95 (S): C 175.243 175.243 175.418 -0.175 RESID 95 (S): CA 60.183 60.183 60.547 -0.364 RESID 95 (S): CB 61.700 61.700 62.611 -0.910 RESID 95 (S): H 8.878 8.878 9.552 -0.674 RESID 96 (S): N 119.248 119.248 116.891 2.357 RESID 96 (S): HA 4.209 4.209 4.186 0.023 RESID 96 (S): C 173.900 173.900 175.111 -1.211 RESID 96 (S): CA 60.197 60.197 60.007 0.190 RESID 96 (S): CB 63.000 63.000 63.430 -0.430 RESID 96 (S): H 9.124 9.124 8.231 0.893 RESID 97 (Y): N 120.889 120.889 121.400 -0.511 RESID 97 (Y): HA 4.888 4.888 4.387 0.501 RESID 97 (Y): C 175.972 175.972 176.951 -0.979 RESID 97 (Y): CA 55.750 55.750 58.897 -3.147 RESID 97 (Y): CB 39.820 39.820 38.809 1.011 RESID 97 (Y): H 7.664 7.664 7.800 -0.136 RESID 98 (V): N 116.952 116.952 120.761 -3.809 RESID 98 (V): HA 4.060 4.060 3.809 0.251 RESID 98 (V): C 175.969 175.969 177.015 -1.046 RESID 98 (V): CA 62.840 62.840 65.268 -2.428 RESID 98 (V): CB 32.600 32.600 31.656 0.944 RESID 98 (V): H 7.970 7.970 8.601 -0.631 RESID 99 (N): N 118.156 118.156 119.966 -1.810 RESID 99 (N): HA 4.511 4.511 4.828 -0.317 RESID 99 (N): C 174.329 174.329 173.967 0.362 RESID 99 (N): CA 53.031 53.031 52.412 0.619 RESID 99 (N): CB 37.238 37.238 37.003 0.235 RESID 99 (N): H 8.296 8.296 8.296 0.000 RESID 100 (F): N 118.649 118.649 122.917 -4.268 RESID 100 (F): HA 4.415 4.415 4.333 0.082 RESID 100 (F): C 174.400 174.400 175.899 -1.499 RESID 100 (F): CA 58.190 58.190 60.142 -1.952 RESID 100 (F): CB 39.679 39.679 39.544 0.135 RESID 100 (F): H 7.855 7.855 7.752 0.103 RESID 101 (C): HA 3.585 3.585 3.660 -0.075 RESID 101 (C): CA 62.740 62.740 60.227 2.513 RESID 101 (C): CB 26.000 26.000 25.744 0.257 RESID 101 (C): H 9.240 9.240 8.648 0.592 RESID 102 (N): HA 4.220 4.220 4.441 -0.221 RESID 102 (N): CA 57.200 57.200 55.710 1.490 RESID 102 (N): CB 38.600 38.600 38.601 -0.001 RESID 102 (N): H 8.300 8.300 7.923 0.377 RESID 103 (G): C 175.690 175.690 175.801 -0.111 RESID 103 (G): CA 47.350 47.350 47.094 0.256 RESID 104 (G): N 106.150 106.150 109.758 -3.608 RESID 104 (G): C 174.570 174.570 176.220 -1.650 RESID 104 (G): CA 47.350 47.350 46.286 1.064 RESID 104 (G): H 7.108 7.108 7.632 -0.524 RESID 105 (K): N 120.732 120.732 122.377 -1.645 RESID 105 (K): HA 3.937 3.937 3.958 -0.021 RESID 105 (K): C 179.706 179.706 179.110 0.596 RESID 105 (K): CA 60.308 60.308 59.997 0.311 RESID 105 (K): CB 31.797 31.797 32.228 -0.431 RESID 105 (K): H 7.708 7.708 7.858 -0.150 RESID 106 (Q): N 119.087 119.087 117.989 1.098 RESID 106 (Q): HA 4.142 4.142 4.152 -0.010 RESID 106 (Q): C 179.418 179.418 178.441 0.977 RESID 106 (Q): CA 58.875 58.875 58.328 0.547 RESID 106 (Q): CB 28.759 28.759 28.059 0.700 RESID 106 (Q): H 8.738 8.738 8.378 0.360 RESID 107 (F): N 123.088 123.088 120.448 2.640 RESID 107 (F): HA 4.250 4.250 4.350 -0.100 RESID 107 (F): C 178.403 178.403 177.732 0.671 RESID 107 (F): CA 62.185 62.185 62.004 0.181 RESID 107 (F): CB 39.451 39.451 38.985 0.466 RESID 107 (F): H 7.922 7.922 7.955 -0.033 RESID 108 (D): N 117.118 117.118 120.375 -3.257 RESID 108 (D): HA 4.374 4.374 4.501 -0.127 RESID 108 (D): C 176.973 176.973 178.326 -1.353 RESID 108 (D): CA 58.429 58.429 57.790 0.639 RESID 108 (D): CB 44.123 44.123 41.064 3.059 RESID 108 (D): H 8.305 8.305 8.240 0.065 RESID 109 (A): N 118.590 118.590 122.087 -3.497 RESID 109 (A): HA 4.050 4.050 4.050 0.000 RESID 109 (A): C 180.430 180.430 179.340 1.090 RESID 109 (A): CA 55.196 55.196 55.121 0.075 RESID 109 (A): CB 18.107 18.107 18.611 -0.504 RESID 109 (A): H 8.332 8.332 8.250 0.082 RESID 110 (L): N 120.402 120.402 119.976 0.426 RESID 110 (L): HA 4.085 4.085 3.838 0.247 RESID 110 (L): C 177.801 177.801 178.763 -0.962 RESID 110 (L): CA 57.640 57.640 57.767 -0.127 RESID 110 (L): CB 41.756 41.756 40.715 1.041 RESID 110 (L): H 7.868 7.868 7.999 -0.131 RESID 111 (L): N 116.945 116.945 116.174 0.771 RESID 111 (L): HA 3.718 3.718 3.747 -0.029 RESID 111 (L): C 179.838 179.838 179.185 0.653 RESID 111 (L): CA 57.965 57.965 57.246 0.719 RESID 111 (L): CB 38.860 38.860 40.996 -2.136 RESID 111 (L): H 7.704 7.704 7.240 0.464 RESID 112 (Q): N 118.484 118.484 116.942 1.542 RESID 112 (Q): HA 4.141 4.141 4.134 0.007 RESID 112 (Q): C 181.218 181.218 178.190 3.028 RESID 112 (Q): CA 58.966 58.966 57.701 1.265 RESID 112 (Q): CB 29.260 29.260 28.259 1.001 RESID 112 (Q): H 8.441 8.441 8.102 0.339 RESID 113 (E): N 122.905 122.905 117.206 5.699 RESID 113 (E): HA 4.181 4.181 4.126 0.055 RESID 113 (E): C 178.001 178.001 177.556 0.445 RESID 113 (E): CA 58.985 58.985 57.902 1.083 RESID 113 (E): CB 29.270 29.270 29.408 -0.138 RESID 113 (E): H 8.305 8.305 7.860 0.445 RESID 114 (Q): N 117.332 117.332 118.911 -1.579 RESID 114 (Q): HA 4.595 4.595 4.284 0.311 RESID 114 (Q): C 174.538 174.538 177.067 -2.529 RESID 114 (Q): CA 56.417 56.417 57.767 -1.350 RESID 114 (Q): CB 25.830 25.830 30.477 -4.647 RESID 114 (Q): H 7.520 7.520 7.595 -0.075 RESID 115 (S): N 109.100 109.100 109.304 -0.204 RESID 115 (S): HA 4.200 4.200 4.482 -0.282 RESID 115 (S): C 172.302 172.302 173.969 -1.667 RESID 115 (S): CA 60.400 60.400 58.404 1.996 RESID 115 (S): CB 61.325 61.325 64.487 -3.162 RESID 115 (S): H 7.950 7.950 7.821 0.129 RESID 116 (A): N 121.059 121.059 125.966 -4.907 RESID 116 (A): HA 4.794 4.794 4.204 0.590 RESID 116 (A): C 176.774 176.774 176.351 0.423 RESID 116 (A): CA 51.690 51.690 52.823 -1.133 RESID 116 (A): CB 21.365 21.365 20.211 1.154 RESID 116 (A): H 7.813 7.813 7.521 0.292 RESID 117 (Q): N 118.000 118.000 119.591 -1.591 RESID 117 (Q): HA 4.618 4.618 4.685 -0.067 RESID 117 (Q): C 173.769 173.769 175.101 -1.332 RESID 117 (Q): CA 54.556 54.556 54.593 -0.037 RESID 117 (Q): CB 30.735 30.735 31.388 -0.653 RESID 117 (Q): H 8.591 8.591 8.275 0.316 RESID 118 (R): N 127.947 127.947 125.663 2.284 RESID 118 (R): HA 3.308 3.308 3.318 -0.010 RESID 118 (R): C 176.758 176.758 175.403 1.355 RESID 118 (R): CA 56.186 56.186 56.244 -0.058 RESID 118 (R): CB 30.310 30.310 31.172 -0.862 RESID 118 (R): H 8.659 8.659 8.805 -0.146 RESID 119 (V): N 131.939 131.939 124.126 7.813 RESID 119 (V): HA 4.113 4.113 4.287 -0.174 RESID 119 (V): C 176.775 176.775 176.480 0.295 RESID 119 (V): CA 62.174 62.174 61.993 0.181 RESID 119 (V): CB 32.394 32.394 32.507 -0.112 RESID 119 (V): H 9.520 9.520 8.396 1.124 RESID 120 (G): N 116.074 116.074 115.797 0.277 RESID 120 (G): C 172.757 172.757 173.511 -0.754 RESID 120 (G): CA 43.898 43.898 45.545 -1.647 RESID 120 (G): H 8.755 8.755 8.487 0.268 RESID 121 (E): N 118.754 118.754 119.798 -1.044 RESID 121 (E): HA 4.666 4.666 4.858 -0.192 RESID 121 (E): C 177.419 177.419 176.491 0.928 RESID 121 (E): CA 54.491 54.491 54.466 0.025 RESID 121 (E): CB 31.498 31.498 31.371 0.127 RESID 121 (E): H 8.594 8.594 8.608 -0.014 RESID 122 (M): N 122.642 122.642 120.749 1.893 RESID 122 (M): HA 4.415 4.415 4.991 -0.576 RESID 122 (M): C 175.351 175.351 174.939 0.412 RESID 122 (M): CA 57.024 57.024 54.587 2.437 RESID 122 (M): CB 34.210 34.210 33.673 0.536 RESID 122 (M): H 8.892 8.892 8.621 0.271 RESID 123 (L): N 129.535 129.535 122.075 7.460 RESID 123 (L): HA 4.350 4.350 4.462 -0.112 RESID 123 (L): C 173.124 173.124 174.328 -1.204 RESID 123 (L): CA 53.739 53.739 53.182 0.557 RESID 123 (L): CB 41.078 41.078 42.573 -1.495 RESID 123 (L): H 7.868 7.868 7.431 0.437 RESID 124 (L): N 127.120 127.120 125.928 1.192 RESID 124 (L): HA 5.055 5.055 4.759 0.296 RESID 124 (L): C 176.379 176.379 176.136 0.243 RESID 124 (L): CA 53.550 53.550 53.139 0.411 RESID 124 (L): CB 41.378 41.378 42.970 -1.592 RESID 124 (L): H 8.346 8.346 8.221 0.125 RESID 125 (I): N 124.337 124.337 124.734 -0.397 RESID 125 (I): HA 4.180 4.180 4.456 -0.276 RESID 125 (I): C 174.303 174.303 174.771 -0.468 RESID 125 (I): CA 61.100 61.100 60.970 0.130 RESID 125 (I): CB 39.943 39.943 40.731 -0.788 RESID 125 (I): H 8.974 8.974 8.543 0.431 RESID 126 (D): N 127.113 127.113 128.160 -1.047 RESID 126 (D): HA 5.115 5.115 5.536 -0.421 RESID 126 (D): C 176.766 176.766 176.245 0.521 RESID 126 (D): CA 51.847 51.847 52.053 -0.206 RESID 126 (D): CB 41.100 41.100 42.488 -1.388 RESID 126 (D): H 9.397 9.397 8.392 1.005 RESID 127 (A): N 131.178 131.178 131.571 -0.393 RESID 127 (A): HA 4.316 4.316 4.548 -0.232 RESID 127 (A): C 178.530 178.530 178.874 -0.344 RESID 127 (A): CA 53.847 53.847 54.045 -0.198 RESID 127 (A): CB 18.792 18.792 19.070 -0.278 RESID 127 (A): H 9.696 9.696 9.176 0.520 RESID 128 (S): N 112.064 112.064 113.236 -1.172 RESID 128 (S): HA 4.224 4.224 4.203 0.021 RESID 128 (S): C 175.000 175.000 175.677 -0.677 RESID 128 (S): CA 61.246 61.246 60.500 0.746 RESID 128 (S): CB 63.310 63.310 63.397 -0.087 RESID 128 (S): H 8.373 8.373 8.463 -0.090 RESID 129 (E): N 119.468 119.468 118.491 0.977 RESID 129 (E): HA 4.400 4.400 4.363 0.037 RESID 129 (E): C 175.947 175.947 176.094 -0.147 RESID 129 (E): CA 56.415 56.415 56.831 -0.416 RESID 129 (E): CB 31.730 31.730 31.990 -0.260 RESID 129 (E): H 7.267 7.267 7.556 -0.289 RESID 130 (N): N 115.968 115.968 117.740 -1.772 RESID 130 (N): HA 5.166 5.166 5.110 0.056 RESID 130 (N): C 172.000 172.000 173.968 -1.968 RESID 130 (N): CA 50.223 50.223 50.859 -0.636 RESID 130 (N): CB 39.666 39.666 39.918 -0.252 RESID 130 (N): H 8.072 8.072 8.203 -0.131 RESID 131 (P): HA 4.550 4.550 4.608 -0.058 RESID 131 (P): C 176.400 176.400 176.366 0.034 RESID 131 (P): CA 63.500 63.500 63.566 -0.066 RESID 131 (P): CB 32.300 32.300 31.927 0.373 RESID 132 (E): N 119.000 119.000 118.670 0.330 RESID 132 (E): HA 5.020 5.020 4.902 0.118 RESID 132 (E): C 174.200 174.200 175.232 -1.032 RESID 132 (E): CA 53.000 53.000 52.977 0.023 RESID 132 (E): CB 29.700 29.700 29.379 0.321 RESID 132 (E): H 7.690 7.690 8.125 -0.435 RESID 133 (P): HA 4.000 4.000 4.224 -0.224 RESID 133 (P): C 177.391 177.391 178.070 -0.679 RESID 133 (P): CA 65.469 65.469 65.258 0.211 RESID 133 (P): CB 32.145 32.145 32.005 0.140 RESID 134 (E): N 122.846 122.846 117.775 5.071 RESID 134 (E): HA 5.220 5.220 4.249 0.971 RESID 134 (E): C 178.385 178.385 178.639 -0.254 RESID 134 (E): CA 57.592 57.592 59.413 -1.821 RESID 134 (E): CB 26.590 26.590 28.202 -1.612 RESID 134 (E): H 10.707 10.707 8.885 1.822 RESID 135 (T): N 113.016 113.016 111.400 1.616 RESID 135 (T): HA 4.182 4.182 4.205 -0.023 RESID 135 (T): C 176.460 176.460 175.896 0.564 RESID 135 (T): CA 64.752 64.752 64.843 -0.091 RESID 135 (T): CB 69.248 69.248 68.902 0.346 RESID 135 (T): H 8.168 8.168 8.043 0.125 RESID 136 (E): N 118.978 118.978 121.380 -2.402 RESID 136 (E): HA 4.564 4.564 4.464 0.100 RESID 136 (E): C 178.370 178.370 178.629 -0.259 RESID 136 (E): CA 56.913 56.913 58.352 -1.439 RESID 136 (E): CB 32.100 32.100 30.702 1.398 RESID 136 (E): H 7.680 7.680 7.669 0.011 RESID 137 (S): N 116.501 116.501 115.906 0.595 RESID 137 (S): HA 4.033 4.033 4.213 -0.180 RESID 137 (S): C 175.670 175.670 176.627 -0.957 RESID 137 (S): CA 62.330 62.330 62.087 0.243 RESID 137 (S): CB 61.380 61.380 63.016 -1.636 RESID 137 (S): H 8.824 8.824 8.493 0.331 RESID 138 (N): N 123.517 123.517 121.218 2.299 RESID 138 (N): HA 4.591 4.591 4.746 -0.155 RESID 138 (N): C 175.700 175.700 175.376 0.324 RESID 138 (N): CA 57.486 57.486 57.832 -0.346 RESID 138 (N): CB 34.253 34.253 37.087 -2.834 RESID 138 (N): H 8.564 8.564 8.263 0.301 RESID 139 (P): HA 4.455 4.455 4.331 0.124 RESID 139 (P): C 180.033 180.033 178.460 1.573 RESID 139 (P): CA 65.610 65.610 65.261 0.349 RESID 139 (P): CB 30.536 30.536 31.316 -0.780 RESID 140 (W): N 119.700 119.700 121.760 -2.060 RESID 140 (W): HA 4.333 4.333 4.406 -0.073 RESID 140 (W): C 179.195 179.195 177.924 1.271 RESID 140 (W): CA 62.180 62.180 61.844 0.336 RESID 140 (W): CB 30.751 30.751 29.508 1.243 RESID 140 (W): H 7.057 7.057 7.689 -0.632 RESID 141 (V): N 122.879 122.879 118.994 3.885 RESID 141 (V): HA 3.736 3.736 3.773 -0.037 RESID 141 (V): C 177.416 177.416 178.523 -1.107 RESID 141 (V): CA 66.716 66.716 66.730 -0.014 RESID 141 (V): CB 31.432 31.432 31.383 0.049 RESID 141 (V): H 9.629 9.629 8.643 0.986 RESID 142 (E): N 119.965 119.965 120.139 -0.174 RESID 142 (E): HA 3.732 3.732 3.895 -0.163 RESID 142 (E): C 178.800 178.800 178.663 0.137 RESID 142 (E): CA 59.332 59.332 59.888 -0.556 RESID 142 (E): CB 29.560 29.560 29.701 -0.141 RESID 142 (E): H 8.551 8.551 8.277 0.274 RESID 143 (Q): N 115.364 115.364 119.469 -4.105 RESID 143 (Q): HA 4.290 4.290 4.021 0.269 RESID 143 (Q): C 177.840 177.840 177.813 0.027 RESID 143 (Q): CA 59.363 59.363 58.496 0.867 RESID 143 (Q): CB 29.362 29.362 28.307 1.055 RESID 143 (Q): H 7.380 7.380 8.001 -0.621 RESID 144 (W): N 126.680 126.680 121.731 4.949 RESID 144 (W): HA 3.334 3.334 4.000 -0.666 RESID 144 (W): C 178.200 178.200 178.544 -0.344 RESID 144 (W): CA 62.960 62.960 60.836 2.124 RESID 144 (W): CB 28.525 28.525 28.311 0.214 RESID 144 (W): H 9.215 9.215 8.586 0.629 RESID 145 (G): N 100.130 100.130 105.686 -5.556 RESID 145 (G): C 177.391 177.391 175.160 2.231 RESID 145 (G): CA 46.760 46.760 47.331 -0.572 RESID 145 (G): H 8.834 8.834 8.605 0.229 RESID 146 (T): N 110.831 110.831 114.327 -3.496 RESID 146 (T): HA 4.319 4.319 4.118 0.201 RESID 146 (T): C 175.574 175.574 175.644 -0.070 RESID 146 (T): CA 63.260 63.260 64.388 -1.128 RESID 146 (T): CB 69.660 69.660 68.399 1.261 RESID 146 (T): H 7.594 7.594 7.638 -0.044 RESID 147 (L): N 120.678 120.678 120.465 0.213 RESID 147 (L): HA 4.058 4.058 4.148 -0.090 RESID 147 (L): C 177.176 177.176 176.732 0.444 RESID 147 (L): CA 54.314 54.314 55.664 -1.350 RESID 147 (L): CB 41.228 41.228 41.723 -0.495 RESID 147 (L): H 7.458 7.458 7.540 -0.082 RESID 148 (L): N 117.062 117.062 118.168 -1.106 RESID 148 (L): HA 3.718 3.718 3.787 -0.069 RESID 148 (L): C 175.570 175.570 176.619 -1.049 RESID 148 (L): CA 53.951 53.951 54.212 -0.261 RESID 148 (L): CB 39.600 39.600 41.177 -1.577 RESID 148 (L): H 6.482 6.482 6.897 -0.415 N HA C CA CB H RESID 3 (E): 1.488 -0.310 -0.937 0.809 -0.636 -0.143 RESID 4 (I): -4.709 0.323 0.658 -0.220 2.790 -0.464 RESID 5 (G): 4.978 ----- -1.565 0.538 ----- 0.385 RESID 6 (I): 1.104 0.170 -0.554 -0.621 -1.948 -0.081 RESID 7 (F): 0.129 -0.486 -0.510 1.858 1.040 -0.428 RESID 8 (V): ----- 0.305 0.146 0.206 0.927 ----- RESID 9 (G): -0.588 ----- -0.846 0.171 ----- 0.475 RESID 12 (Y): ----- 0.434 -0.847 -2.848 -1.041 ----- RESID 13 (G): -4.524 ----- 2.160 1.355 ----- 0.598 RESID 17 (L): ----- -0.315 1.614 2.545 -1.303 ----- RESID 18 (V): -3.787 -0.398 0.687 0.784 0.438 -0.474 RESID 19 (A): 0.068 -0.256 -1.611 0.307 2.090 -0.469 RESID 20 (E): 0.725 -0.004 1.605 0.634 -0.079 0.717 RESID 21 (E): 1.730 -0.032 0.614 0.066 0.270 0.756 RESID 22 (A): -1.465 -0.027 -0.560 -0.972 -0.488 -0.427 RESID 23 (E): -0.542 -0.633 -0.273 0.554 -0.596 0.016 RESID 24 (A): -0.133 -0.074 1.207 0.401 -0.594 -0.397 RESID 25 (I): 0.982 -0.073 0.520 -0.829 0.782 -0.734 RESID 26 (L): -1.473 0.071 0.295 -0.356 -0.019 -0.140 RESID 27 (T): 1.921 0.192 2.654 -0.563 -0.046 0.282 RESID 28 (A): 3.789 0.065 -0.288 0.721 -0.558 -0.041 RESID 29 (Q): -0.879 -0.028 -0.412 -0.183 -0.222 -0.916 RESID 30 (G): -0.421 ----- 1.344 -0.100 ----- 0.263 RESID 31 (H): 0.679 -0.010 0.729 1.005 0.226 -0.645 RESID 32 (K): 0.766 0.131 0.057 0.293 0.275 -0.272 RESID 33 (A): 0.926 0.172 -0.857 -0.593 0.660 0.896 RESID 34 (T): 0.172 -0.210 -1.483 1.029 -0.138 -0.974 RESID 35 (V): 4.007 -0.236 -0.408 0.108 -0.005 0.136 RESID 36 (F): 0.667 -0.153 -0.244 0.740 -1.399 0.002 RESID 37 (E): 0.048 -0.103 0.138 0.002 -0.696 -0.108 RESID 38 (D): -1.840 0.369 -0.775 0.350 0.087 0.845 RESID 39 (P): ----- 0.016 -0.270 -0.542 1.149 ----- RESID 40 (E): -2.059 0.284 -0.923 -1.601 2.316 0.412 RESID 41 (L): -1.279 -0.352 1.157 0.831 0.196 0.335 RESID 42 (S): -3.977 -0.308 1.330 0.918 -0.652 -0.151 RESID 43 (D): -0.853 -0.243 -0.009 1.046 1.738 -0.417 RESID 44 (W): -2.792 -0.324 -0.266 0.386 -0.012 -0.067 RESID 45 (L): -7.294 0.095 0.448 -0.766 -0.254 -1.089 RESID 46 (P): ----- 0.158 -0.628 0.539 0.431 ----- RESID 47 (Y): -2.270 -0.433 -2.373 1.455 0.558 0.071 RESID 48 (Q): -4.021 -0.086 -2.142 0.448 2.078 -0.189 RESID 49 (D): 0.434 0.057 0.419 -2.080 -1.016 -0.569 RESID 50 (K): 4.237 0.281 -2.371 -1.229 -1.136 0.488 RESID 51 (Y): 2.989 0.320 0.068 -0.099 0.374 -0.692 RESID 52 (V): -3.340 0.513 -0.139 -1.871 1.327 0.172 RESID 53 (L): -0.798 -0.448 0.505 -0.637 -1.236 -0.076 RESID 54 (V): 1.542 -0.161 -0.623 0.694 -0.265 -0.121 RESID 55 (V): -0.319 0.234 0.498 -0.639 -1.014 -0.469 RESID 56 (T): -5.321 0.805 -0.789 -2.038 0.613 0.098 RESID 57 (S): ----- 0.418 ----- -0.464 0.258 -0.547 RESID 58 (T): ----- ----- ----- ----- ----- -0.469 RESID 59 (T): ----- 0.792 ----- -3.697 4.536 1.759 RESID 60 (G): ----- ----- ----- 2.423 ----- ----- RESID 61 (Q): ----- 0.615 0.445 -1.715 1.232 ----- RESID 62 (G): 6.831 ----- -0.203 1.259 ----- 0.216 RESID 63 (D): -1.918 0.063 ----- 0.332 0.335 -0.642 RESID 64 (L): ----- 0.003 ----- 0.910 -0.554 0.452 RESID 65 (P): ----- -0.284 ----- 0.332 -0.240 ----- RESID 66 (D): -0.044 -0.091 ----- 1.283 0.037 -0.190 RESID 67 (S): ----- -0.039 1.030 -0.273 0.176 ----- RESID 68 (I): 1.073 0.674 -1.384 0.015 4.114 0.233 RESID 69 (V): 1.938 0.118 -0.373 -0.922 0.700 -0.473 RESID 70 (P): ----- -0.014 1.911 0.416 -0.555 ----- RESID 71 (L): -0.599 -0.209 -1.920 0.348 -0.259 0.538 RESID 72 (F): -0.212 -0.254 -1.112 0.063 0.845 -0.802 RESID 73 (Q): -0.710 -0.204 -0.651 -0.802 -0.293 0.326 RESID 74 (G): -1.489 ----- -0.272 0.330 ----- 0.005 RESID 75 (I): 0.810 -0.305 1.497 0.304 0.582 0.039 RESID 76 (K): 0.663 -0.450 -0.308 0.395 0.461 0.189 RESID 77 (D): -2.821 -0.070 0.561 0.136 -0.649 0.140 RESID 78 (S): -3.579 0.345 -0.426 -0.565 0.765 0.276 RESID 79 (L): -0.288 0.396 -2.483 -2.321 -3.169 -0.490 RESID 80 (G): 1.670 ----- -0.102 -0.180 ----- -0.711 RESID 81 (F): 2.168 0.423 2.019 -0.270 -1.147 0.649 RESID 82 (Q): 4.872 0.178 -0.997 1.707 2.165 1.926 RESID 83 (P): ----- 0.114 1.532 -0.779 -0.699 ----- RESID 84 (N): 2.531 -0.030 -0.090 -0.135 -1.011 0.774 RESID 85 (L): 2.091 -0.159 0.077 0.814 -0.771 -0.355 RESID 86 (R): 5.060 0.101 -0.121 1.111 -0.584 -0.052 RESID 87 (Y): -0.134 0.908 -0.665 -1.036 3.349 0.557 RESID 88 (G): 2.724 ----- 1.211 -0.205 ----- 0.332 RESID 89 (V): -0.468 -0.098 -0.101 1.790 1.046 -0.892 RESID 90 (I): -1.089 0.035 -0.631 0.887 0.670 0.156 RESID 91 (A): -0.969 0.088 -1.864 -0.899 1.124 0.414 RESID 92 (L): ----- -0.191 0.920 0.626 -2.973 ----- RESID 93 (G): 2.929 ----- 0.107 -0.175 ----- -0.032 RESID 94 (D): -1.881 -0.343 -0.731 1.519 -0.658 -0.491 RESID 95 (S): 1.460 -0.389 -0.175 -0.364 -0.910 -0.674 RESID 96 (S): 2.357 0.023 -1.211 0.190 -0.430 0.893 RESID 97 (Y): -0.511 0.501 -0.979 -3.147 1.011 -0.136 RESID 98 (V): -3.809 0.251 -1.046 -2.428 0.944 -0.631 RESID 99 (N): -1.810 -0.317 0.362 0.619 0.235 0.000 RESID 100 (F): -4.268 0.082 -1.499 -1.952 0.135 0.103 RESID 101 (C): ----- -0.075 ----- 2.513 0.257 0.592 RESID 102 (N): ----- -0.221 ----- 1.490 -0.001 0.377 RESID 103 (G): ----- ----- -0.111 0.256 ----- ----- RESID 104 (G): -3.608 ----- -1.650 1.064 ----- -0.524 RESID 105 (K): -1.645 -0.021 0.596 0.311 -0.431 -0.150 RESID 106 (Q): 1.098 -0.010 0.977 0.547 0.700 0.360 RESID 107 (F): 2.640 -0.100 0.671 0.181 0.466 -0.033 RESID 108 (D): -3.257 -0.127 -1.353 0.639 3.059 0.065 RESID 109 (A): -3.497 0.000 1.090 0.075 -0.504 0.082 RESID 110 (L): 0.426 0.247 -0.962 -0.127 1.041 -0.131 RESID 111 (L): 0.771 -0.029 0.653 0.719 -2.136 0.464 RESID 112 (Q): 1.542 0.007 3.028 1.265 1.001 0.339 RESID 113 (E): 5.699 0.055 0.445 1.083 -0.138 0.445 RESID 114 (Q): -1.579 0.311 -2.529 -1.350 -4.647 -0.075 RESID 115 (S): -0.204 -0.282 -1.667 1.996 -3.162 0.129 RESID 116 (A): -4.907 0.590 0.423 -1.133 1.154 0.292 RESID 117 (Q): -1.591 -0.067 -1.332 -0.037 -0.653 0.316 RESID 118 (R): 2.284 -0.010 1.355 -0.058 -0.862 -0.146 RESID 119 (V): 7.813 -0.174 0.295 0.181 -0.112 1.124 RESID 120 (G): 0.277 ----- -0.754 -1.647 ----- 0.268 RESID 121 (E): -1.044 -0.192 0.928 0.025 0.127 -0.014 RESID 122 (M): 1.893 -0.576 0.412 2.437 0.536 0.271 RESID 123 (L): 7.460 -0.112 -1.204 0.557 -1.495 0.437 RESID 124 (L): 1.192 0.296 0.243 0.411 -1.592 0.125 RESID 125 (I): -0.397 -0.276 -0.468 0.130 -0.788 0.431 RESID 126 (D): -1.047 -0.421 0.521 -0.206 -1.388 1.005 RESID 127 (A): -0.393 -0.232 -0.344 -0.198 -0.278 0.520 RESID 128 (S): -1.172 0.021 -0.677 0.746 -0.087 -0.090 RESID 129 (E): 0.977 0.037 -0.147 -0.416 -0.260 -0.289 RESID 130 (N): -1.772 0.056 -1.968 -0.636 -0.252 -0.131 RESID 131 (P): ----- -0.058 0.034 -0.066 0.373 ----- RESID 132 (E): 0.330 0.118 -1.032 0.023 0.321 -0.435 RESID 133 (P): ----- -0.224 -0.679 0.211 0.140 ----- RESID 134 (E): 5.071 0.971 -0.254 -1.821 -1.612 1.822 RESID 135 (T): 1.616 -0.023 0.564 -0.091 0.346 0.125 RESID 136 (E): -2.402 0.100 -0.259 -1.439 1.398 0.011 RESID 137 (S): 0.595 -0.180 -0.957 0.243 -1.636 0.331 RESID 138 (N): 2.299 -0.155 0.324 -0.346 -2.834 0.301 RESID 139 (P): ----- 0.124 1.573 0.349 -0.780 ----- RESID 140 (W): -2.060 -0.073 1.271 0.336 1.243 -0.632 RESID 141 (V): 3.885 -0.037 -1.107 -0.014 0.049 0.986 RESID 142 (E): -0.174 -0.163 0.137 -0.556 -0.141 0.274 RESID 143 (Q): -4.105 0.269 0.027 0.867 1.055 -0.621 RESID 144 (W): 4.949 -0.666 -0.344 2.124 0.214 0.629 RESID 145 (G): -5.556 ----- 2.231 -0.572 ----- 0.229 RESID 146 (T): -3.496 0.201 -0.070 -1.128 1.261 -0.044 RESID 147 (L): 0.213 -0.090 0.444 -1.350 -0.495 -0.082 RESID 148 (L): -1.106 -0.069 -1.049 -0.261 -1.577 -0.415 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 119 Average Difference: 0.006 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 154 Average Difference: -0.014 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 132 Average Difference: 0.125 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 141 Average Difference: -0.035 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 127 Average Difference: -0.007 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 125 Average Difference: -0.059 +/- 0.538 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.800 -0.571 RESID 2 (A): C 173.315 173.315 176.322 -3.007 RESID 2 (A): CA 51.580 51.580 50.989 0.591 RESID 2 (A): CB 20.223 20.223 20.863 -0.640 RESID 3 (E): N 121.874 121.874 120.549 1.325 RESID 3 (E): HA 5.274 5.274 5.497 -0.223 RESID 3 (E): C 174.545 174.545 175.446 -0.901 RESID 3 (E): CA 55.850 55.850 55.183 0.667 RESID 3 (E): CB 31.720 31.720 32.312 -0.593 RESID 3 (E): H 8.696 8.696 8.819 -0.123 RESID 4 (I): N 120.672 120.672 125.413 -4.741 RESID 4 (I): HA 5.109 5.109 4.656 0.453 RESID 4 (I): C 175.463 175.463 174.704 0.759 RESID 4 (I): CA 59.833 59.833 60.039 -0.206 RESID 4 (I): CB 43.670 43.670 40.479 3.191 RESID 4 (I): H 8.860 8.860 9.149 -0.289 RESID 5 (G): N 119.310 119.310 114.419 4.891 RESID 5 (G): C 171.260 171.260 172.779 -1.519 RESID 5 (G): CA 43.820 43.820 43.265 0.555 RESID 5 (G): H 8.469 8.469 7.711 0.758 RESID 6 (I): N 126.915 126.915 125.855 1.060 RESID 6 (I): HA 5.190 5.190 4.878 0.312 RESID 6 (I): C 173.901 173.901 174.402 -0.501 RESID 6 (I): CA 60.000 60.000 60.596 -0.596 RESID 6 (I): CB 38.000 38.000 39.708 -1.708 RESID 6 (I): H 9.056 9.056 9.188 -0.132 RESID 7 (F): N 127.354 127.354 127.858 -0.504 RESID 7 (F): HA 4.512 4.512 4.974 -0.462 RESID 7 (F): C 174.230 174.230 174.655 -0.425 RESID 7 (F): CA 58.410 58.410 56.704 1.706 RESID 7 (F): CB 41.728 41.728 40.215 1.513 RESID 7 (F): H 8.960 8.960 9.399 -0.439 RESID 8 (V): HA 5.060 5.060 4.961 0.099 RESID 8 (V): C 175.450 175.450 175.790 -0.340 RESID 8 (V): CA 61.200 61.200 60.268 0.932 RESID 8 (V): CB 34.437 34.437 33.878 0.559 RESID 9 (G): N 115.000 115.000 116.606 -1.606 RESID 9 (G): C 173.150 173.150 172.468 0.682 RESID 9 (G): CA 45.000 45.000 44.941 0.058 RESID 9 (G): H 9.393 9.393 8.857 0.536 RESID 12 (Y): HA 4.695 4.695 4.185 0.510 RESID 12 (Y): C 176.560 176.560 178.040 -1.480 RESID 12 (Y): CA 57.750 57.750 60.003 -2.253 RESID 12 (Y): CB 38.000 38.000 38.458 -0.458 RESID 13 (G): N 109.870 109.870 113.031 -3.161 RESID 13 (G): C 175.930 175.930 174.816 1.114 RESID 13 (G): CA 46.000 46.000 45.416 0.584 RESID 13 (G): H 8.500 8.500 9.062 -0.562 RESID 17 (L): HA 4.230 4.230 4.196 0.034 RESID 17 (L): C 179.210 179.210 177.471 1.739 RESID 17 (L): CA 58.400 58.400 57.768 0.632 RESID 17 (L): CB 41.300 41.300 41.822 -0.521 RESID 18 (V): N 117.231 117.231 117.607 -0.376 RESID 18 (V): HA 3.323 3.323 3.614 -0.291 RESID 18 (V): C 178.460 178.460 177.708 0.752 RESID 18 (V): CA 66.866 66.866 65.221 1.645 RESID 18 (V): CB 31.460 31.460 30.500 0.960 RESID 18 (V): H 7.645 7.645 7.770 -0.125 RESID 19 (A): N 121.820 121.820 122.023 -0.203 RESID 19 (A): HA 3.816 3.816 3.920 -0.104 RESID 19 (A): C 178.180 178.180 179.507 -1.327 RESID 19 (A): CA 55.576 55.576 55.604 -0.028 RESID 19 (A): CB 20.000 20.000 18.089 1.911 RESID 19 (A): H 8.010 8.010 7.897 0.113 RESID 20 (E): N 118.960 118.960 118.193 0.767 RESID 20 (E): HA 4.016 4.016 3.977 0.039 RESID 20 (E): C 180.950 180.950 179.384 1.566 RESID 20 (E): CA 59.666 59.666 59.397 0.269 RESID 20 (E): CB 29.300 29.300 29.311 -0.011 RESID 20 (E): H 8.700 8.700 8.043 0.657 RESID 21 (E): N 121.371 121.371 119.594 1.777 RESID 21 (E): HA 4.044 4.044 4.095 -0.051 RESID 21 (E): C 179.419 179.419 178.747 0.672 RESID 21 (E): CA 59.310 59.310 59.159 0.151 RESID 21 (E): CB 29.561 29.561 29.323 0.238 RESID 21 (E): H 8.632 8.632 7.735 0.897 RESID 22 (A): N 121.329 121.329 122.934 -1.605 RESID 22 (A): HA 4.058 4.058 4.066 -0.008 RESID 22 (A): C 178.823 178.823 179.351 -0.528 RESID 22 (A): CA 54.677 54.677 55.615 -0.938 RESID 22 (A): CB 17.643 17.643 18.141 -0.498 RESID 22 (A): H 8.182 8.182 8.637 -0.455 RESID 23 (E): N 119.035 119.035 119.272 -0.237 RESID 23 (E): HA 3.404 3.404 3.997 -0.593 RESID 23 (E): C 178.375 178.375 178.665 -0.290 RESID 23 (E): CA 60.308 60.308 59.668 0.640 RESID 23 (E): CB 28.930 28.930 29.627 -0.696 RESID 23 (E): H 8.387 8.387 8.375 0.012 RESID 24 (A): N 122.207 122.207 122.125 0.082 RESID 24 (A): HA 4.030 4.030 4.096 -0.066 RESID 24 (A): C 181.132 181.132 179.872 1.260 RESID 24 (A): CA 55.487 55.487 55.100 0.387 RESID 24 (A): CB 18.000 18.000 18.629 -0.629 RESID 24 (A): H 7.535 7.535 7.829 -0.294 RESID 25 (I): N 121.059 121.059 120.055 1.004 RESID 25 (I): HA 3.664 3.664 3.701 -0.037 RESID 25 (I): C 178.419 178.419 177.912 0.507 RESID 25 (I): CA 65.108 65.108 66.044 -0.936 RESID 25 (I): CB 38.963 38.963 38.111 0.852 RESID 25 (I): H 7.800 7.800 8.528 -0.728 RESID 26 (L): N 119.307 119.307 120.331 -1.024 RESID 26 (L): HA 4.176 4.176 4.148 0.028 RESID 26 (L): C 179.863 179.863 179.672 0.191 RESID 26 (L): CA 57.946 57.946 58.257 -0.311 RESID 26 (L): CB 41.140 41.140 41.333 -0.193 RESID 26 (L): H 8.509 8.509 8.607 -0.098 RESID 27 (T): N 117.830 117.830 116.110 1.720 RESID 27 (T): HA 4.524 4.524 4.389 0.135 RESID 27 (T): C 179.027 179.027 176.294 2.733 RESID 27 (T): CA 66.000 66.000 66.557 -0.557 RESID 27 (T): CB 68.600 68.600 68.490 0.110 RESID 27 (T): H 8.796 8.796 8.582 0.214 RESID 28 (A): N 126.313 126.313 122.644 3.669 RESID 28 (A): HA 4.205 4.205 4.166 0.039 RESID 28 (A): C 179.360 179.360 179.565 -0.205 RESID 28 (A): CA 55.000 55.000 54.375 0.625 RESID 28 (A): CB 17.650 17.650 18.224 -0.574 RESID 28 (A): H 7.832 7.832 7.913 -0.081 RESID 29 (Q): N 115.527 115.527 116.656 -1.129 RESID 29 (Q): HA 4.127 4.127 4.106 0.021 RESID 29 (Q): C 176.547 176.547 176.990 -0.443 RESID 29 (Q): CA 56.563 56.563 57.166 -0.603 RESID 29 (Q): CB 29.410 29.410 29.614 -0.204 RESID 29 (Q): H 7.353 7.353 8.205 -0.852 RESID 30 (G): N 105.961 105.961 104.324 1.637 RESID 30 (G): C 174.785 174.785 174.008 0.777 RESID 30 (G): CA 44.500 44.500 44.578 -0.078 RESID 30 (G): H 7.923 7.923 7.634 0.289 RESID 31 (H): N 119.471 119.471 118.696 0.775 RESID 31 (H): HA 4.835 4.835 4.700 0.135 RESID 31 (H): C 174.665 174.665 173.886 0.779 RESID 31 (H): CA 55.842 55.842 55.386 0.456 RESID 31 (H): CB 32.000 32.000 31.941 0.059 RESID 31 (H): H 7.558 7.558 8.172 -0.614 RESID 32 (K): N 121.854 121.854 121.151 0.703 RESID 32 (K): HA 4.723 4.723 4.578 0.145 RESID 32 (K): C 174.466 174.466 174.585 -0.119 RESID 32 (K): CA 54.865 54.865 54.361 0.504 RESID 32 (K): CB 32.960 32.960 32.219 0.741 RESID 32 (K): H 8.665 8.665 8.864 -0.199 RESID 33 (A): N 130.188 130.188 128.797 1.391 RESID 33 (A): HA 5.818 5.818 5.557 0.261 RESID 33 (A): C 175.567 175.567 176.592 -1.025 RESID 33 (A): CA 49.976 49.976 50.821 -0.844 RESID 33 (A): CB 22.297 22.297 21.018 1.279 RESID 33 (A): H 8.837 8.837 7.877 0.960 RESID 34 (T): N 117.164 117.164 117.607 -0.443 RESID 34 (T): HA 4.359 4.359 4.785 -0.426 RESID 34 (T): C 171.315 171.315 173.584 -2.269 RESID 34 (T): CA 61.840 61.840 61.036 0.804 RESID 34 (T): CB 71.800 71.800 72.419 -0.619 RESID 34 (T): H 7.826 7.826 8.699 -0.873 RESID 35 (V): N 126.650 126.650 124.303 2.347 RESID 35 (V): HA 4.183 4.183 4.231 -0.048 RESID 35 (V): C 174.675 174.675 175.187 -0.512 RESID 35 (V): CA 61.928 61.928 62.229 -0.301 RESID 35 (V): CB 32.650 32.650 32.554 0.096 RESID 35 (V): H 8.496 8.496 8.708 -0.212 RESID 36 (F): N 127.630 127.630 127.161 0.469 RESID 36 (F): HA 4.551 4.551 4.692 -0.141 RESID 36 (F): C 174.347 174.347 174.416 -0.069 RESID 36 (F): CA 57.482 57.482 56.577 0.905 RESID 36 (F): CB 40.165 40.165 40.232 -0.067 RESID 36 (F): H 9.164 9.164 9.172 -0.008 RESID 37 (E): N 123.516 123.516 124.625 -1.109 RESID 37 (E): HA 4.470 4.470 4.433 0.037 RESID 37 (E): C 175.954 175.954 176.197 -0.243 RESID 37 (E): CA 55.719 55.719 56.333 -0.614 RESID 37 (E): CB 31.460 31.460 31.219 0.241 RESID 37 (E): H 8.455 8.455 8.557 -0.102 RESID 38 (D): N 120.395 120.395 121.141 -0.746 RESID 38 (D): HA 4.833 4.833 4.590 0.243 RESID 38 (D): C 173.920 173.920 174.707 -0.787 RESID 38 (D): CA 54.477 54.477 54.041 0.437 RESID 38 (D): CB 40.604 40.604 40.624 -0.021 RESID 38 (D): H 9.602 9.602 8.649 0.953 RESID 39 (P): HA 4.680 4.680 4.678 0.002 RESID 39 (P): C 176.274 176.274 176.552 -0.278 RESID 39 (P): CA 62.984 62.984 63.596 -0.612 RESID 39 (P): CB 34.400 34.400 33.203 1.197 RESID 40 (E): N 119.026 119.026 121.716 -2.690 RESID 40 (E): HA 4.728 4.728 4.550 0.178 RESID 40 (E): C 177.827 177.827 178.454 -0.627 RESID 40 (E): CA 53.970 53.970 54.965 -0.995 RESID 40 (E): CB 33.400 33.400 31.339 2.061 RESID 40 (E): H 9.178 9.178 8.833 0.345 RESID 41 (L): N 123.708 123.708 124.947 -1.239 RESID 41 (L): HA 3.894 3.894 4.261 -0.367 RESID 41 (L): C 178.730 178.730 177.630 1.100 RESID 41 (L): CA 58.407 58.407 57.624 0.783 RESID 41 (L): CB 41.653 41.653 41.451 0.202 RESID 41 (L): H 9.160 9.160 8.851 0.309 RESID 42 (S): N 110.500 110.500 114.528 -4.028 RESID 42 (S): HA 4.010 4.010 4.300 -0.290 RESID 42 (S): C 176.300 176.300 175.011 1.289 RESID 42 (S): CA 61.600 61.600 60.772 0.828 RESID 42 (S): CB 62.140 62.140 62.791 -0.651 RESID 42 (S): H 8.415 8.415 8.600 -0.185 RESID 43 (D): N 119.770 119.770 120.799 -1.029 RESID 43 (D): HA 4.457 4.457 4.668 -0.211 RESID 43 (D): C 176.150 176.150 176.258 -0.108 RESID 43 (D): CA 56.750 56.750 55.676 1.074 RESID 43 (D): CB 42.700 42.700 40.986 1.714 RESID 43 (D): H 7.690 7.690 8.071 -0.381 RESID 44 (W): N 118.500 118.500 121.091 -2.591 RESID 44 (W): HA 4.210 4.210 4.470 -0.260 RESID 44 (W): C 177.150 177.150 177.679 -0.529 RESID 44 (W): CA 59.387 59.387 58.511 0.876 RESID 44 (W): CB 30.310 30.310 30.254 0.056 RESID 44 (W): H 7.464 7.464 7.300 0.164 RESID 45 (L): N 114.100 114.100 120.824 -6.724 RESID 45 (L): HA 4.175 4.175 4.027 0.148 RESID 45 (L): C 176.300 176.300 175.695 0.605 RESID 45 (L): CA 59.560 59.560 60.313 -0.753 RESID 45 (L): CB 39.220 39.220 39.382 -0.162 RESID 45 (L): H 7.550 7.550 8.412 -0.862 RESID 46 (P): HA 4.380 4.380 4.171 0.209 RESID 46 (P): C 176.799 176.799 177.824 -1.025 RESID 46 (P): CA 65.287 65.287 64.761 0.526 RESID 46 (P): CB 31.600 31.600 31.131 0.469 RESID 47 (Y): N 113.790 113.790 116.127 -2.337 RESID 47 (Y): HA 4.120 4.120 4.446 -0.326 RESID 47 (Y): C 175.730 175.730 177.499 -1.769 RESID 47 (Y): CA 59.200 59.200 58.254 0.946 RESID 47 (Y): CB 38.016 38.016 37.026 0.990 RESID 47 (Y): H 8.291 8.291 8.125 0.166 RESID 48 (Q): N 116.524 116.524 120.467 -3.943 RESID 48 (Q): HA 3.885 3.885 3.974 -0.088 RESID 48 (Q): C 174.381 174.381 176.478 -2.097 RESID 48 (Q): CA 59.826 59.826 59.307 0.519 RESID 48 (Q): CB 31.000 31.000 28.861 2.139 RESID 48 (Q): H 7.300 7.300 7.521 -0.221 RESID 49 (D): N 114.657 114.657 114.279 0.378 RESID 49 (D): HA 4.687 4.687 4.659 0.028 RESID 49 (D): C 176.307 176.307 175.895 0.412 RESID 49 (D): CA 51.735 51.735 53.733 -1.998 RESID 49 (D): CB 40.200 40.200 41.364 -1.164 RESID 49 (D): H 7.854 7.854 8.290 -0.436 RESID 50 (K): N 123.514 123.514 118.843 4.671 RESID 50 (K): HA 4.590 4.590 4.621 -0.031 RESID 50 (K): C 172.964 172.964 175.152 -2.188 RESID 50 (K): CA 54.693 54.693 55.569 -0.876 RESID 50 (K): CB 33.355 33.355 35.661 -2.306 RESID 50 (K): H 7.833 7.833 7.452 0.381 RESID 51 (Y): N 118.375 118.375 114.929 3.446 RESID 51 (Y): HA 6.055 6.055 5.698 0.357 RESID 51 (Y): C 175.875 175.875 175.651 0.224 RESID 51 (Y): CA 56.421 56.421 56.605 -0.184 RESID 51 (Y): CB 42.477 42.477 42.387 0.090 RESID 51 (Y): H 7.745 7.745 8.339 -0.594 RESID 52 (V): N 112.527 112.527 119.411 -6.884 RESID 52 (V): HA 5.500 5.500 4.847 0.653 RESID 52 (V): C 173.910 173.910 173.348 0.562 RESID 52 (V): CA 58.696 58.696 60.825 -2.129 RESID 52 (V): CB 36.492 36.492 36.099 0.393 RESID 52 (V): H 8.673 8.673 8.525 0.148 RESID 53 (L): N 124.294 124.294 127.890 -3.596 RESID 53 (L): HA 4.900 4.900 5.365 -0.465 RESID 53 (L): C 175.070 175.070 174.392 0.678 RESID 53 (L): CA 52.566 52.566 53.213 -0.647 RESID 53 (L): CB 45.230 45.230 46.419 -1.190 RESID 53 (L): H 9.137 9.137 9.117 0.020 RESID 54 (V): N 127.850 127.850 125.480 2.370 RESID 54 (V): HA 4.510 4.510 4.852 -0.342 RESID 54 (V): C 174.030 174.030 174.519 -0.489 RESID 54 (V): CA 61.825 61.825 60.836 0.990 RESID 54 (V): CB 32.691 32.691 33.124 -0.433 RESID 54 (V): H 8.619 8.619 8.869 -0.250 RESID 55 (V): N 127.181 127.181 127.158 0.023 RESID 55 (V): HA 5.085 5.085 4.974 0.111 RESID 55 (V): C 174.942 174.942 174.544 0.398 RESID 55 (V): CA 60.069 60.069 61.100 -1.031 RESID 55 (V): CB 33.222 33.222 34.283 -1.061 RESID 55 (V): H 8.578 8.578 8.895 -0.317 RESID 56 (T): N 117.420 117.420 120.367 -2.947 RESID 56 (T): HA 5.590 5.590 5.013 0.577 RESID 56 (T): C 172.640 172.640 172.915 -0.275 RESID 56 (T): CA 59.359 59.359 61.137 -1.778 RESID 56 (T): CB 70.715 70.715 70.482 0.233 RESID 56 (T): H 8.710 8.710 8.463 0.247 RESID 57 (S): HA 5.250 5.250 4.983 0.267 RESID 57 (S): CA 57.730 57.730 58.087 -0.357 RESID 57 (S): CB 64.500 64.500 64.719 -0.219 RESID 57 (S): H 8.075 8.075 8.510 -0.435 RESID 58 (T): H 7.900 7.900 7.359 0.541 RESID 59 (T): HA 4.900 4.900 4.255 0.645 RESID 59 (T): CA 61.200 61.200 65.141 -3.941 RESID 59 (T): CB 73.400 73.400 68.542 4.858 RESID 59 (T): H 9.230 9.230 7.818 1.412 RESID 60 (G): CA 46.500 46.500 44.769 1.731 RESID 61 (Q): HA 4.406 4.406 4.316 0.090 RESID 61 (Q): C 175.950 175.950 176.307 -0.357 RESID 61 (Q): CA 55.350 55.350 55.673 -0.323 RESID 61 (Q): CB 29.160 29.160 27.277 1.883 RESID 62 (G): N 108.420 108.420 108.740 -0.320 RESID 62 (G): C 173.134 173.134 173.529 -0.395 RESID 62 (G): CA 45.784 45.784 45.344 0.440 RESID 62 (G): H 8.073 8.073 8.224 -0.151 RESID 63 (D): N 118.400 118.400 119.822 -1.422 RESID 63 (D): HA 4.780 4.780 4.516 0.264 RESID 63 (D): CA 53.296 53.296 53.625 -0.329 RESID 63 (D): CB 42.740 42.740 42.166 0.574 RESID 63 (D): H 7.248 7.248 7.967 -0.719 RESID 64 (L): HA 4.400 4.400 4.468 -0.068 RESID 64 (L): CA 53.150 53.150 51.498 1.652 RESID 64 (L): CB 41.687 41.687 43.481 -1.794 RESID 64 (L): H 8.445 8.445 8.161 0.284 RESID 65 (P): HA 4.293 4.293 4.492 -0.199 RESID 65 (P): CA 62.344 62.344 62.216 0.128 RESID 65 (P): CB 32.480 32.480 32.661 -0.181 RESID 66 (D): N 121.200 121.200 121.018 0.182 RESID 66 (D): HA 4.260 4.260 4.384 -0.124 RESID 66 (D): CA 57.630 57.630 56.409 1.221 RESID 66 (D): CB 40.800 40.800 40.964 -0.164 RESID 66 (D): H 8.605 8.605 8.751 -0.146 RESID 67 (S): HA 4.292 4.292 4.319 -0.027 RESID 67 (S): C 175.650 175.650 175.271 0.379 RESID 67 (S): CA 60.500 60.500 60.402 0.098 RESID 67 (S): CB 63.530 63.530 63.342 0.188 RESID 68 (I): N 120.550 120.550 121.163 -0.613 RESID 68 (I): HA 5.110 5.110 4.424 0.686 RESID 68 (I): C 174.713 174.713 176.737 -2.024 RESID 68 (I): CA 60.400 60.400 60.648 -0.247 RESID 68 (I): CB 43.240 43.240 39.137 4.103 RESID 68 (I): H 7.870 7.870 7.582 0.288 RESID 69 (V): N 125.740 125.740 123.227 2.513 RESID 69 (V): HA 3.745 3.745 3.701 0.044 RESID 69 (V): C 174.500 174.500 174.771 -0.271 RESID 69 (V): CA 68.550 68.550 69.706 -1.156 RESID 69 (V): CB 30.130 30.130 29.352 0.778 RESID 69 (V): H 7.428 7.428 8.443 -1.015 RESID 70 (P): HA 4.292 4.292 4.366 -0.074 RESID 70 (P): C 180.820 180.820 178.657 2.163 RESID 70 (P): CA 66.470 66.470 66.075 0.396 RESID 70 (P): CB 30.657 30.657 31.266 -0.609 RESID 71 (L): N 119.467 119.467 120.048 -0.581 RESID 71 (L): HA 3.845 3.845 4.039 -0.194 RESID 71 (L): C 176.489 176.489 178.400 -1.911 RESID 71 (L): CA 58.207 58.207 57.985 0.222 RESID 71 (L): CB 41.486 41.486 41.841 -0.355 RESID 71 (L): H 7.918 7.918 7.621 0.297 RESID 72 (F): N 119.361 119.361 119.414 -0.053 RESID 72 (F): HA 3.145 3.145 3.367 -0.222 RESID 72 (F): C 175.968 175.968 177.105 -1.137 RESID 72 (F): CA 61.821 61.821 61.725 0.096 RESID 72 (F): CB 39.547 39.547 38.682 0.865 RESID 72 (F): H 7.903 7.903 8.773 -0.870 RESID 73 (Q): N 116.100 116.100 116.770 -0.670 RESID 73 (Q): HA 3.527 3.527 3.754 -0.227 RESID 73 (Q): C 177.871 177.871 178.533 -0.662 RESID 73 (Q): CA 58.140 58.140 58.963 -0.823 RESID 73 (Q): CB 28.147 28.147 28.472 -0.325 RESID 73 (Q): H 9.042 9.042 8.627 0.415 RESID 74 (G): N 107.110 107.110 108.586 -1.476 RESID 74 (G): C 175.894 175.894 176.175 -0.281 RESID 74 (G): CA 47.280 47.280 46.941 0.339 RESID 74 (G): H 8.045 8.045 8.162 -0.117 RESID 75 (I): N 123.629 123.629 122.807 0.822 RESID 75 (I): HA 3.050 3.050 3.339 -0.289 RESID 75 (I): C 178.622 178.622 177.115 1.507 RESID 75 (I): CA 65.257 65.257 64.939 0.318 RESID 75 (I): CB 37.968 37.968 37.374 0.594 RESID 75 (I): H 8.174 8.174 8.153 0.021 RESID 76 (K): N 119.363 119.363 118.696 0.667 RESID 76 (K): HA 3.305 3.305 3.757 -0.452 RESID 76 (K): C 177.909 177.909 178.223 -0.314 RESID 76 (K): CA 59.705 59.705 59.299 0.406 RESID 76 (K): CB 32.350 32.350 31.898 0.452 RESID 76 (K): H 7.600 7.600 7.390 0.210 RESID 77 (D): N 115.190 115.190 118.085 -2.895 RESID 77 (D): HA 4.482 4.482 4.548 -0.066 RESID 77 (D): C 178.825 178.825 178.296 0.529 RESID 77 (D): CA 56.280 56.280 56.184 0.095 RESID 77 (D): CB 41.190 41.190 41.827 -0.637 RESID 77 (D): H 8.482 8.482 8.320 0.162 RESID 78 (S): N 112.576 112.576 116.165 -3.589 RESID 78 (S): HA 4.728 4.728 4.380 0.348 RESID 78 (S): C 174.556 174.556 174.979 -0.423 RESID 78 (S): CA 60.045 60.045 60.629 -0.584 RESID 78 (S): CB 64.643 64.643 63.857 0.786 RESID 78 (S): H 8.273 8.273 8.018 0.255 RESID 79 (L): N 120.833 120.833 121.034 -0.201 RESID 79 (L): HA 4.815 4.815 4.420 0.395 RESID 79 (L): C 176.251 176.251 178.749 -2.498 RESID 79 (L): CA 53.960 53.960 56.263 -2.303 RESID 79 (L): CB 39.196 39.196 42.343 -3.147 RESID 79 (L): H 7.025 7.025 7.513 -0.488 RESID 80 (G): N 108.861 108.861 107.112 1.749 RESID 80 (G): C 173.623 173.623 173.695 -0.072 RESID 80 (G): CA 46.229 46.229 46.389 -0.161 RESID 80 (G): H 7.499 7.499 8.191 -0.692 RESID 81 (F): N 121.441 121.441 119.087 2.354 RESID 81 (F): HA 5.060 5.060 4.870 0.190 RESID 81 (F): C 174.411 174.411 172.549 1.862 RESID 81 (F): CA 57.211 57.211 56.881 0.330 RESID 81 (F): CB 40.620 40.620 42.151 -1.531 RESID 81 (F): H 8.018 8.018 7.309 0.709 RESID 82 (Q): N 126.480 126.480 122.653 3.827 RESID 82 (Q): HA 4.890 4.890 4.575 0.315 RESID 82 (Q): C 172.700 172.700 173.349 -0.649 RESID 82 (Q): CA 54.177 54.177 52.132 2.045 RESID 82 (Q): CB 32.600 32.600 30.062 2.538 RESID 82 (Q): H 9.588 9.588 7.639 1.949 RESID 83 (P): HA 4.373 4.373 4.148 0.225 RESID 83 (P): C 178.163 178.163 176.640 1.523 RESID 83 (P): CA 63.691 63.691 64.206 -0.515 RESID 83 (P): CB 31.865 31.865 32.661 -0.796 RESID 84 (N): N 116.900 116.900 113.624 3.276 RESID 84 (N): HA 4.769 4.769 4.818 -0.049 RESID 84 (N): C 173.332 173.332 173.310 0.022 RESID 84 (N): CA 52.560 52.560 52.751 -0.191 RESID 84 (N): CB 39.260 39.260 40.616 -1.356 RESID 84 (N): H 8.578 8.578 7.881 0.697 RESID 85 (L): N 124.380 124.380 122.758 1.622 RESID 85 (L): HA 4.046 4.046 4.249 -0.203 RESID 85 (L): C 175.880 175.880 175.829 0.051 RESID 85 (L): CA 55.842 55.842 54.836 1.006 RESID 85 (L): CB 42.300 42.300 43.159 -0.859 RESID 85 (L): H 7.240 7.240 7.656 -0.416 RESID 86 (R): N 128.715 128.715 123.970 4.745 RESID 86 (R): HA 5.794 5.794 5.712 0.082 RESID 86 (R): C 175.554 175.554 175.773 -0.219 RESID 86 (R): CA 54.442 54.442 53.271 1.171 RESID 86 (R): CB 32.873 32.873 33.474 -0.600 RESID 86 (R): H 7.732 7.732 7.806 -0.074 RESID 87 (Y): N 117.420 117.420 117.586 -0.166 RESID 87 (Y): HA 6.765 6.765 5.830 0.935 RESID 87 (Y): C 172.931 172.931 173.583 -0.652 RESID 87 (Y): CA 55.261 55.261 56.284 -1.023 RESID 87 (Y): CB 44.938 44.938 41.530 3.408 RESID 87 (Y): H 8.783 8.783 8.132 0.651 RESID 88 (G): N 107.765 107.765 105.388 2.377 RESID 88 (G): C 172.621 172.621 171.450 1.171 RESID 88 (G): CA 43.861 43.861 43.899 -0.038 RESID 88 (G): H 8.905 8.905 8.670 0.235 RESID 89 (V): N 118.180 118.180 118.835 -0.655 RESID 89 (V): HA 5.001 5.001 5.100 -0.099 RESID 89 (V): C 172.939 172.939 173.324 -0.385 RESID 89 (V): CA 60.999 60.999 60.123 0.876 RESID 89 (V): CB 36.398 36.398 36.050 0.348 RESID 89 (V): H 7.499 7.499 8.421 -0.922 RESID 90 (I): N 125.000 125.000 126.754 -1.754 RESID 90 (I): HA 4.127 4.127 4.040 0.087 RESID 90 (I): C 173.099 173.099 173.745 -0.646 RESID 90 (I): CA 60.488 60.488 59.677 0.811 RESID 90 (I): CB 40.398 40.398 39.837 0.561 RESID 90 (I): H 8.810 8.810 8.593 0.217 RESID 91 (A): N 129.036 129.036 129.873 -0.837 RESID 91 (A): HA 5.326 5.326 5.259 0.067 RESID 91 (A): C 174.000 174.000 175.762 -1.762 RESID 91 (A): CA 49.000 49.000 49.773 -0.773 RESID 91 (A): CB 22.100 22.100 21.177 0.923 RESID 91 (A): H 9.253 9.253 8.867 0.386 RESID 92 (L): HA 4.931 4.931 5.061 -0.130 RESID 92 (L): C 177.366 177.366 176.297 1.069 RESID 92 (L): CA 54.917 54.917 54.196 0.721 RESID 92 (L): CB 43.400 43.400 46.339 -2.939 RESID 93 (G): N 110.663 110.663 107.948 2.715 RESID 93 (G): C 172.029 172.029 171.864 0.165 RESID 93 (G): CA 45.730 45.730 45.996 -0.266 RESID 93 (G): H 8.687 8.687 8.572 0.115 RESID 94 (D): N 119.304 119.304 120.622 -1.318 RESID 94 (D): HA 5.260 5.260 5.471 -0.211 RESID 94 (D): C 176.978 176.978 176.818 0.160 RESID 94 (D): CA 53.607 53.607 51.707 1.900 RESID 94 (D): CB 43.000 43.000 42.506 0.494 RESID 94 (D): H 8.129 8.129 8.566 -0.437 RESID 95 (S): N 123.897 123.897 121.842 2.055 RESID 95 (S): HA 3.895 3.895 4.008 -0.113 RESID 95 (S): C 175.243 175.243 175.263 -0.020 RESID 95 (S): CA 60.183 60.183 58.933 1.250 RESID 95 (S): CB 61.700 61.700 62.742 -1.042 RESID 95 (S): H 8.878 8.878 9.395 -0.517 RESID 96 (S): N 119.248 119.248 115.636 3.612 RESID 96 (S): HA 4.209 4.209 4.362 -0.153 RESID 96 (S): C 173.900 173.900 174.736 -0.836 RESID 96 (S): CA 60.197 60.197 59.291 0.906 RESID 96 (S): CB 63.000 63.000 63.767 -0.767 RESID 96 (S): H 9.124 9.124 8.364 0.760 RESID 97 (Y): N 120.889 120.889 121.551 -0.662 RESID 97 (Y): HA 4.888 4.888 4.506 0.382 RESID 97 (Y): C 175.972 175.972 177.853 -1.881 RESID 97 (Y): CA 55.750 55.750 58.786 -3.036 RESID 97 (Y): CB 39.820 39.820 39.375 0.445 RESID 97 (Y): H 7.664 7.664 7.795 -0.131 RESID 98 (V): N 116.952 116.952 121.685 -4.733 RESID 98 (V): HA 4.060 4.060 3.806 0.254 RESID 98 (V): C 175.969 175.969 176.043 -0.074 RESID 98 (V): CA 62.840 62.840 65.010 -2.170 RESID 98 (V): CB 32.600 32.600 31.761 0.839 RESID 98 (V): H 7.970 7.970 8.392 -0.422 RESID 99 (N): N 118.156 118.156 117.657 0.499 RESID 99 (N): HA 4.511 4.511 4.782 -0.271 RESID 99 (N): C 174.329 174.329 175.481 -1.152 RESID 99 (N): CA 53.031 53.031 52.222 0.809 RESID 99 (N): CB 37.238 37.238 38.538 -1.300 RESID 99 (N): H 8.296 8.296 7.908 0.388 RESID 100 (F): N 118.649 118.649 120.753 -2.104 RESID 100 (F): HA 4.415 4.415 4.192 0.223 RESID 100 (F): C 174.400 174.400 175.573 -1.173 RESID 100 (F): CA 58.190 58.190 61.462 -3.272 RESID 100 (F): CB 39.679 39.679 38.002 1.677 RESID 100 (F): H 7.855 7.855 7.877 -0.022 RESID 101 (C): HA 3.585 3.585 4.228 -0.643 RESID 101 (C): CA 62.740 62.740 57.737 5.003 RESID 101 (C): CB 26.000 26.000 27.142 -1.142 RESID 101 (C): H 9.240 9.240 8.016 1.224 RESID 102 (N): HA 4.220 4.220 4.387 -0.167 RESID 102 (N): CA 57.200 57.200 56.841 0.359 RESID 102 (N): CB 38.600 38.600 38.661 -0.061 RESID 102 (N): H 8.300 8.300 8.756 -0.456 RESID 103 (G): C 175.690 175.690 175.755 -0.065 RESID 103 (G): CA 47.350 47.350 46.851 0.499 RESID 104 (G): N 106.150 106.150 109.988 -3.838 RESID 104 (G): C 174.570 174.570 176.194 -1.624 RESID 104 (G): CA 47.350 47.350 46.383 0.966 RESID 104 (G): H 7.108 7.108 7.704 -0.596 RESID 105 (K): N 120.732 120.732 122.366 -1.634 RESID 105 (K): HA 3.937 3.937 3.964 -0.027 RESID 105 (K): C 179.706 179.706 179.171 0.535 RESID 105 (K): CA 60.308 60.308 60.027 0.281 RESID 105 (K): CB 31.797 31.797 32.263 -0.466 RESID 105 (K): H 7.708 7.708 7.931 -0.223 RESID 106 (Q): N 119.087 119.087 117.999 1.088 RESID 106 (Q): HA 4.142 4.142 4.187 -0.045 RESID 106 (Q): C 179.418 179.418 178.483 0.935 RESID 106 (Q): CA 58.875 58.875 58.295 0.580 RESID 106 (Q): CB 28.759 28.759 28.164 0.595 RESID 106 (Q): H 8.738 8.738 8.545 0.193 RESID 107 (F): N 123.088 123.088 120.681 2.407 RESID 107 (F): HA 4.250 4.250 4.380 -0.130 RESID 107 (F): C 178.403 178.403 177.738 0.665 RESID 107 (F): CA 62.185 62.185 61.967 0.219 RESID 107 (F): CB 39.451 39.451 39.014 0.438 RESID 107 (F): H 7.922 7.922 8.191 -0.269 RESID 108 (D): N 117.118 117.118 120.428 -3.310 RESID 108 (D): HA 4.374 4.374 4.507 -0.133 RESID 108 (D): C 176.973 176.973 178.358 -1.385 RESID 108 (D): CA 58.429 58.429 57.766 0.663 RESID 108 (D): CB 44.123 44.123 41.073 3.050 RESID 108 (D): H 8.305 8.305 8.257 0.048 RESID 109 (A): N 118.590 118.590 122.095 -3.505 RESID 109 (A): HA 4.050 4.050 4.058 -0.008 RESID 109 (A): C 180.430 180.430 179.338 1.092 RESID 109 (A): CA 55.196 55.196 55.093 0.103 RESID 109 (A): CB 18.107 18.107 18.631 -0.524 RESID 109 (A): H 8.332 8.332 8.298 0.034 RESID 110 (L): N 120.402 120.402 119.938 0.464 RESID 110 (L): HA 4.085 4.085 3.997 0.088 RESID 110 (L): C 177.801 177.801 178.770 -0.969 RESID 110 (L): CA 57.640 57.640 57.768 -0.128 RESID 110 (L): CB 41.756 41.756 40.732 1.024 RESID 110 (L): H 7.868 7.868 7.984 -0.116 RESID 111 (L): N 116.945 116.945 116.565 0.380 RESID 111 (L): HA 3.718 3.718 3.787 -0.069 RESID 111 (L): C 179.838 179.838 179.353 0.485 RESID 111 (L): CA 57.965 57.965 57.371 0.594 RESID 111 (L): CB 38.860 38.860 41.061 -2.201 RESID 111 (L): H 7.704 7.704 7.194 0.510 RESID 112 (Q): N 118.484 118.484 117.223 1.261 RESID 112 (Q): HA 4.141 4.141 4.164 -0.023 RESID 112 (Q): C 181.218 181.218 177.975 3.243 RESID 112 (Q): CA 58.966 58.966 57.635 1.331 RESID 112 (Q): CB 29.260 29.260 28.269 0.991 RESID 112 (Q): H 8.441 8.441 8.095 0.346 RESID 113 (E): N 122.905 122.905 115.942 6.963 RESID 113 (E): HA 4.181 4.181 4.166 0.015 RESID 113 (E): C 178.001 178.001 177.282 0.719 RESID 113 (E): CA 58.985 58.985 57.513 1.472 RESID 113 (E): CB 29.270 29.270 29.496 -0.226 RESID 113 (E): H 8.305 8.305 7.859 0.446 RESID 114 (Q): N 117.332 117.332 117.929 -0.597 RESID 114 (Q): HA 4.595 4.595 4.285 0.310 RESID 114 (Q): C 174.538 174.538 176.704 -2.166 RESID 114 (Q): CA 56.417 56.417 57.490 -1.073 RESID 114 (Q): CB 25.830 25.830 30.700 -4.870 RESID 114 (Q): H 7.520 7.520 7.475 0.045 RESID 115 (S): N 109.100 109.100 109.616 -0.516 RESID 115 (S): HA 4.200 4.200 4.552 -0.352 RESID 115 (S): C 172.302 172.302 173.573 -1.271 RESID 115 (S): CA 60.400 60.400 58.432 1.968 RESID 115 (S): CB 61.325 61.325 66.034 -4.709 RESID 115 (S): H 7.950 7.950 7.825 0.125 RESID 116 (A): N 121.059 121.059 125.602 -4.543 RESID 116 (A): HA 4.794 4.794 4.356 0.438 RESID 116 (A): C 176.774 176.774 175.862 0.912 RESID 116 (A): CA 51.690 51.690 51.817 -0.127 RESID 116 (A): CB 21.365 21.365 20.855 0.510 RESID 116 (A): H 7.813 7.813 7.960 -0.147 RESID 117 (Q): N 118.000 118.000 118.702 -0.702 RESID 117 (Q): HA 4.618 4.618 4.717 -0.099 RESID 117 (Q): C 173.769 173.769 174.987 -1.218 RESID 117 (Q): CA 54.556 54.556 54.406 0.151 RESID 117 (Q): CB 30.735 30.735 31.859 -1.124 RESID 117 (Q): H 8.591 8.591 8.310 0.281 RESID 118 (R): N 127.947 127.947 125.658 2.289 RESID 118 (R): HA 3.308 3.308 3.144 0.164 RESID 118 (R): C 176.758 176.758 175.379 1.379 RESID 118 (R): CA 56.186 56.186 56.241 -0.055 RESID 118 (R): CB 30.310 30.310 31.136 -0.826 RESID 118 (R): H 8.659 8.659 8.788 -0.129 RESID 119 (V): N 131.939 131.939 124.226 7.713 RESID 119 (V): HA 4.113 4.113 4.256 -0.143 RESID 119 (V): C 176.775 176.775 176.482 0.293 RESID 119 (V): CA 62.174 62.174 62.091 0.083 RESID 119 (V): CB 32.394 32.394 32.299 0.095 RESID 119 (V): H 9.520 9.520 8.322 1.198 RESID 120 (G): N 116.074 116.074 116.082 -0.008 RESID 120 (G): C 172.757 172.757 173.507 -0.750 RESID 120 (G): CA 43.898 43.898 45.591 -1.693 RESID 120 (G): H 8.755 8.755 8.484 0.271 RESID 121 (E): N 118.754 118.754 119.745 -0.991 RESID 121 (E): HA 4.666 4.666 4.872 -0.206 RESID 121 (E): C 177.419 177.419 176.451 0.968 RESID 121 (E): CA 54.491 54.491 54.433 0.058 RESID 121 (E): CB 31.498 31.498 31.473 0.025 RESID 121 (E): H 8.594 8.594 8.601 -0.007 RESID 122 (M): N 122.642 122.642 120.199 2.443 RESID 122 (M): HA 4.415 4.415 5.109 -0.694 RESID 122 (M): C 175.351 175.351 174.826 0.525 RESID 122 (M): CA 57.024 57.024 54.436 2.588 RESID 122 (M): CB 34.210 34.210 33.683 0.527 RESID 122 (M): H 8.892 8.892 8.624 0.268 RESID 123 (L): N 129.535 129.535 122.043 7.492 RESID 123 (L): HA 4.350 4.350 4.461 -0.111 RESID 123 (L): C 173.124 173.124 174.543 -1.419 RESID 123 (L): CA 53.739 53.739 53.039 0.700 RESID 123 (L): CB 41.078 41.078 42.817 -1.739 RESID 123 (L): H 7.868 7.868 7.397 0.471 RESID 124 (L): N 127.120 127.120 125.837 1.283 RESID 124 (L): HA 5.055 5.055 4.619 0.436 RESID 124 (L): C 176.379 176.379 176.145 0.234 RESID 124 (L): CA 53.550 53.550 53.068 0.482 RESID 124 (L): CB 41.378 41.378 42.472 -1.094 RESID 124 (L): H 8.346 8.346 8.257 0.089 RESID 125 (I): N 124.337 124.337 125.063 -0.726 RESID 125 (I): HA 4.180 4.180 4.284 -0.104 RESID 125 (I): C 174.303 174.303 175.086 -0.783 RESID 125 (I): CA 61.100 61.100 61.987 -0.887 RESID 125 (I): CB 39.943 39.943 39.931 0.012 RESID 125 (I): H 8.974 8.974 8.599 0.375 RESID 126 (D): N 127.113 127.113 128.673 -1.560 RESID 126 (D): HA 5.115 5.115 5.510 -0.395 RESID 126 (D): C 176.766 176.766 176.282 0.484 RESID 126 (D): CA 51.847 51.847 51.936 -0.089 RESID 126 (D): CB 41.100 41.100 42.376 -1.276 RESID 126 (D): H 9.397 9.397 8.584 0.813 RESID 127 (A): N 131.178 131.178 130.935 0.243 RESID 127 (A): HA 4.316 4.316 4.520 -0.204 RESID 127 (A): C 178.530 178.530 178.720 -0.190 RESID 127 (A): CA 53.847 53.847 54.126 -0.279 RESID 127 (A): CB 18.792 18.792 19.120 -0.328 RESID 127 (A): H 9.696 9.696 9.150 0.546 RESID 128 (S): N 112.064 112.064 112.043 0.021 RESID 128 (S): HA 4.224 4.224 4.324 -0.100 RESID 128 (S): C 175.000 175.000 175.367 -0.367 RESID 128 (S): CA 61.246 61.246 60.642 0.604 RESID 128 (S): CB 63.310 63.310 63.573 -0.263 RESID 128 (S): H 8.373 8.373 8.075 0.298 RESID 129 (E): N 119.468 119.468 118.745 0.723 RESID 129 (E): HA 4.400 4.400 4.463 -0.063 RESID 129 (E): C 175.947 175.947 176.191 -0.244 RESID 129 (E): CA 56.415 56.415 56.789 -0.374 RESID 129 (E): CB 31.730 31.730 31.872 -0.141 RESID 129 (E): H 7.267 7.267 7.668 -0.401 RESID 130 (N): N 115.968 115.968 117.750 -1.782 RESID 130 (N): HA 5.166 5.166 5.108 0.058 RESID 130 (N): C 172.000 172.000 173.766 -1.766 RESID 130 (N): CA 50.223 50.223 50.870 -0.647 RESID 130 (N): CB 39.666 39.666 39.869 -0.203 RESID 130 (N): H 8.072 8.072 8.096 -0.024 RESID 131 (P): HA 4.550 4.550 4.601 -0.051 RESID 131 (P): C 176.400 176.400 176.354 0.046 RESID 131 (P): CA 63.500 63.500 63.560 -0.060 RESID 131 (P): CB 32.300 32.300 31.899 0.401 RESID 132 (E): N 119.000 119.000 118.765 0.235 RESID 132 (E): HA 5.020 5.020 4.848 0.172 RESID 132 (E): C 174.200 174.200 175.206 -1.006 RESID 132 (E): CA 53.000 53.000 52.975 0.025 RESID 132 (E): CB 29.700 29.700 29.381 0.319 RESID 132 (E): H 7.690 7.690 8.131 -0.441 RESID 133 (P): HA 4.000 4.000 4.201 -0.201 RESID 133 (P): C 177.391 177.391 178.069 -0.678 RESID 133 (P): CA 65.469 65.469 65.282 0.187 RESID 133 (P): CB 32.145 32.145 32.015 0.130 RESID 134 (E): N 122.846 122.846 117.817 5.029 RESID 134 (E): HA 5.220 5.220 4.227 0.993 RESID 134 (E): C 178.385 178.385 178.666 -0.281 RESID 134 (E): CA 57.592 57.592 59.514 -1.922 RESID 134 (E): CB 26.590 26.590 28.225 -1.635 RESID 134 (E): H 10.707 10.707 8.883 1.824 RESID 135 (T): N 113.016 113.016 111.331 1.685 RESID 135 (T): HA 4.182 4.182 4.212 -0.030 RESID 135 (T): C 176.460 176.460 175.954 0.506 RESID 135 (T): CA 64.752 64.752 64.828 -0.076 RESID 135 (T): CB 69.248 69.248 68.844 0.404 RESID 135 (T): H 8.168 8.168 8.109 0.059 RESID 136 (E): N 118.978 118.978 121.556 -2.578 RESID 136 (E): HA 4.564 4.564 4.379 0.185 RESID 136 (E): C 178.370 178.370 178.569 -0.199 RESID 136 (E): CA 56.913 56.913 58.663 -1.750 RESID 136 (E): CB 32.100 32.100 30.426 1.674 RESID 136 (E): H 7.680 7.680 7.759 -0.079 RESID 137 (S): N 116.501 116.501 115.565 0.936 RESID 137 (S): HA 4.033 4.033 4.228 -0.195 RESID 137 (S): C 175.670 175.670 176.610 -0.940 RESID 137 (S): CA 62.330 62.330 61.826 0.504 RESID 137 (S): CB 61.380 61.380 63.036 -1.656 RESID 137 (S): H 8.824 8.824 8.199 0.625 RESID 138 (N): N 123.517 123.517 121.515 2.002 RESID 138 (N): HA 4.591 4.591 4.697 -0.106 RESID 138 (N): C 175.700 175.700 175.351 0.349 RESID 138 (N): CA 57.486 57.486 58.032 -0.546 RESID 138 (N): CB 34.253 34.253 37.093 -2.840 RESID 138 (N): H 8.564 8.564 8.556 0.008 RESID 139 (P): HA 4.455 4.455 4.331 0.124 RESID 139 (P): C 180.033 180.033 178.399 1.634 RESID 139 (P): CA 65.610 65.610 65.228 0.382 RESID 139 (P): CB 30.536 30.536 31.295 -0.759 RESID 140 (W): N 119.700 119.700 121.638 -1.938 RESID 140 (W): HA 4.333 4.333 4.423 -0.090 RESID 140 (W): C 179.195 179.195 178.026 1.169 RESID 140 (W): CA 62.180 62.180 61.608 0.572 RESID 140 (W): CB 30.751 30.751 29.539 1.212 RESID 140 (W): H 7.057 7.057 7.509 -0.452 RESID 141 (V): N 122.879 122.879 118.945 3.934 RESID 141 (V): HA 3.736 3.736 3.788 -0.052 RESID 141 (V): C 177.416 177.416 178.837 -1.421 RESID 141 (V): CA 66.716 66.716 66.742 -0.025 RESID 141 (V): CB 31.432 31.432 31.026 0.406 RESID 141 (V): H 9.629 9.629 8.900 0.729 RESID 142 (E): N 119.965 119.965 119.643 0.322 RESID 142 (E): HA 3.732 3.732 4.084 -0.352 RESID 142 (E): C 178.800 178.800 178.700 0.100 RESID 142 (E): CA 59.332 59.332 59.386 -0.055 RESID 142 (E): CB 29.560 29.560 29.373 0.186 RESID 142 (E): H 8.551 8.551 8.219 0.332 RESID 143 (Q): N 115.364 115.364 119.526 -4.162 RESID 143 (Q): HA 4.290 4.290 4.091 0.199 RESID 143 (Q): C 177.840 177.840 177.792 0.048 RESID 143 (Q): CA 59.363 59.363 58.538 0.825 RESID 143 (Q): CB 29.362 29.362 29.059 0.303 RESID 143 (Q): H 7.380 7.380 7.832 -0.452 RESID 144 (W): N 126.680 126.680 122.271 4.409 RESID 144 (W): HA 3.334 3.334 3.969 -0.635 RESID 144 (W): C 178.200 178.200 178.527 -0.327 RESID 144 (W): CA 62.960 62.960 60.650 2.310 RESID 144 (W): CB 28.525 28.525 28.309 0.216 RESID 144 (W): H 9.215 9.215 8.637 0.578 RESID 145 (G): N 100.130 100.130 105.360 -5.230 RESID 145 (G): C 177.391 177.391 175.524 1.867 RESID 145 (G): CA 46.760 46.760 47.285 -0.525 RESID 145 (G): H 8.834 8.834 8.644 0.190 RESID 146 (T): N 110.831 110.831 113.959 -3.128 RESID 146 (T): HA 4.319 4.319 4.040 0.279 RESID 146 (T): C 175.574 175.574 175.627 -0.053 RESID 146 (T): CA 63.260 63.260 64.097 -0.838 RESID 146 (T): CB 69.660 69.660 68.572 1.088 RESID 146 (T): H 7.594 7.594 7.644 -0.050 RESID 147 (L): N 120.678 120.678 119.672 1.006 RESID 147 (L): HA 4.058 4.058 4.105 -0.047 RESID 147 (L): C 177.176 177.176 176.860 0.316 RESID 147 (L): CA 54.314 54.314 55.379 -1.065 RESID 147 (L): CB 41.228 41.228 40.955 0.273 RESID 147 (L): H 7.458 7.458 7.479 -0.021 RESID 148 (L): N 117.062 117.062 118.180 -1.118 RESID 148 (L): HA 3.718 3.718 3.700 0.018 RESID 148 (L): C 175.570 175.570 176.379 -0.809 RESID 148 (L): CA 53.951 53.951 54.396 -0.445 RESID 148 (L): CB 39.600 39.600 41.246 -1.646 RESID 148 (L): H 6.482 6.482 6.880 -0.399 N HA C CA CB H RESID 3 (E): 1.325 -0.223 -0.901 0.667 -0.593 -0.123 RESID 4 (I): -4.741 0.453 0.759 -0.206 3.191 -0.289 RESID 5 (G): 4.891 ----- -1.519 0.555 ----- 0.758 RESID 6 (I): 1.060 0.312 -0.501 -0.596 -1.708 -0.132 RESID 7 (F): -0.504 -0.462 -0.425 1.706 1.513 -0.439 RESID 8 (V): ----- 0.099 -0.340 0.932 0.559 ----- RESID 9 (G): -1.606 ----- 0.682 0.058 ----- 0.536 RESID 12 (Y): ----- 0.510 -1.480 -2.253 -0.458 ----- RESID 13 (G): -3.161 ----- 1.114 0.584 ----- -0.562 RESID 17 (L): ----- 0.034 1.739 0.632 -0.521 ----- RESID 18 (V): -0.376 -0.291 0.752 1.645 0.960 -0.125 RESID 19 (A): -0.203 -0.104 -1.327 -0.028 1.911 0.113 RESID 20 (E): 0.767 0.039 1.566 0.269 -0.011 0.657 RESID 21 (E): 1.777 -0.051 0.672 0.151 0.238 0.897 RESID 22 (A): -1.605 -0.008 -0.528 -0.938 -0.498 -0.455 RESID 23 (E): -0.237 -0.593 -0.290 0.640 -0.696 0.012 RESID 24 (A): 0.082 -0.066 1.260 0.387 -0.629 -0.294 RESID 25 (I): 1.004 -0.037 0.507 -0.936 0.852 -0.728 RESID 26 (L): -1.024 0.028 0.191 -0.311 -0.193 -0.098 RESID 27 (T): 1.720 0.135 2.733 -0.557 0.110 0.214 RESID 28 (A): 3.669 0.039 -0.205 0.625 -0.574 -0.081 RESID 29 (Q): -1.129 0.021 -0.443 -0.603 -0.204 -0.852 RESID 30 (G): 1.637 ----- 0.777 -0.078 ----- 0.289 RESID 31 (H): 0.775 0.135 0.779 0.456 0.059 -0.614 RESID 32 (K): 0.703 0.145 -0.119 0.504 0.741 -0.199 RESID 33 (A): 1.391 0.261 -1.025 -0.844 1.279 0.960 RESID 34 (T): -0.443 -0.426 -2.269 0.804 -0.619 -0.873 RESID 35 (V): 2.347 -0.048 -0.512 -0.301 0.096 -0.212 RESID 36 (F): 0.469 -0.141 -0.069 0.905 -0.067 -0.008 RESID 37 (E): -1.109 0.037 -0.243 -0.614 0.241 -0.102 RESID 38 (D): -0.746 0.243 -0.787 0.437 -0.021 0.953 RESID 39 (P): ----- 0.002 -0.278 -0.612 1.197 ----- RESID 40 (E): -2.690 0.178 -0.627 -0.995 2.061 0.345 RESID 41 (L): -1.239 -0.367 1.100 0.783 0.202 0.309 RESID 42 (S): -4.028 -0.290 1.289 0.828 -0.651 -0.185 RESID 43 (D): -1.029 -0.211 -0.108 1.074 1.714 -0.381 RESID 44 (W): -2.591 -0.260 -0.529 0.876 0.056 0.164 RESID 45 (L): -6.724 0.148 0.605 -0.753 -0.162 -0.862 RESID 46 (P): ----- 0.209 -1.025 0.526 0.469 ----- RESID 47 (Y): -2.337 -0.326 -1.769 0.946 0.990 0.166 RESID 48 (Q): -3.943 -0.088 -2.097 0.519 2.139 -0.221 RESID 49 (D): 0.378 0.028 0.412 -1.998 -1.164 -0.436 RESID 50 (K): 4.671 -0.031 -2.188 -0.876 -2.306 0.381 RESID 51 (Y): 3.446 0.357 0.224 -0.184 0.090 -0.594 RESID 52 (V): -6.884 0.653 0.562 -2.129 0.393 0.148 RESID 53 (L): -3.596 -0.465 0.678 -0.647 -1.190 0.020 RESID 54 (V): 2.370 -0.342 -0.489 0.990 -0.433 -0.250 RESID 55 (V): 0.023 0.111 0.398 -1.031 -1.061 -0.317 RESID 56 (T): -2.947 0.577 -0.275 -1.778 0.233 0.247 RESID 57 (S): ----- 0.267 ----- -0.357 -0.219 -0.435 RESID 58 (T): ----- ----- ----- ----- ----- 0.541 RESID 59 (T): ----- 0.645 ----- -3.941 4.858 1.412 RESID 60 (G): ----- ----- ----- 1.731 ----- ----- RESID 61 (Q): ----- 0.090 -0.357 -0.323 1.883 ----- RESID 62 (G): -0.320 ----- -0.395 0.440 ----- -0.151 RESID 63 (D): -1.422 0.264 ----- -0.329 0.574 -0.719 RESID 64 (L): ----- -0.068 ----- 1.652 -1.794 0.284 RESID 65 (P): ----- -0.199 ----- 0.128 -0.181 ----- RESID 66 (D): 0.182 -0.124 ----- 1.221 -0.164 -0.146 RESID 67 (S): ----- -0.027 0.379 0.098 0.188 ----- RESID 68 (I): -0.613 0.686 -2.024 -0.247 4.103 0.288 RESID 69 (V): 2.513 0.044 -0.271 -1.156 0.778 -1.015 RESID 70 (P): ----- -0.074 2.163 0.396 -0.609 ----- RESID 71 (L): -0.581 -0.194 -1.911 0.222 -0.355 0.297 RESID 72 (F): -0.053 -0.222 -1.137 0.096 0.865 -0.870 RESID 73 (Q): -0.670 -0.227 -0.662 -0.823 -0.325 0.415 RESID 74 (G): -1.476 ----- -0.281 0.339 ----- -0.117 RESID 75 (I): 0.822 -0.289 1.507 0.318 0.594 0.021 RESID 76 (K): 0.667 -0.452 -0.314 0.406 0.452 0.210 RESID 77 (D): -2.895 -0.066 0.529 0.095 -0.637 0.162 RESID 78 (S): -3.589 0.348 -0.423 -0.584 0.786 0.255 RESID 79 (L): -0.201 0.395 -2.498 -2.303 -3.147 -0.488 RESID 80 (G): 1.749 ----- -0.072 -0.161 ----- -0.692 RESID 81 (F): 2.354 0.190 1.862 0.330 -1.531 0.709 RESID 82 (Q): 3.827 0.315 -0.649 2.045 2.538 1.949 RESID 83 (P): ----- 0.225 1.523 -0.515 -0.796 ----- RESID 84 (N): 3.276 -0.049 0.022 -0.191 -1.356 0.697 RESID 85 (L): 1.622 -0.203 0.051 1.006 -0.859 -0.416 RESID 86 (R): 4.745 0.082 -0.219 1.171 -0.600 -0.074 RESID 87 (Y): -0.166 0.935 -0.652 -1.023 3.408 0.651 RESID 88 (G): 2.377 ----- 1.171 -0.038 ----- 0.235 RESID 89 (V): -0.655 -0.099 -0.385 0.876 0.348 -0.922 RESID 90 (I): -1.754 0.087 -0.646 0.811 0.561 0.217 RESID 91 (A): -0.837 0.067 -1.762 -0.773 0.923 0.386 RESID 92 (L): ----- -0.130 1.069 0.721 -2.939 ----- RESID 93 (G): 2.715 ----- 0.165 -0.266 ----- 0.115 RESID 94 (D): -1.318 -0.211 0.160 1.900 0.494 -0.437 RESID 95 (S): 2.055 -0.113 -0.020 1.250 -1.042 -0.517 RESID 96 (S): 3.612 -0.153 -0.836 0.906 -0.767 0.760 RESID 97 (Y): -0.662 0.382 -1.881 -3.036 0.445 -0.131 RESID 98 (V): -4.733 0.254 -0.074 -2.170 0.839 -0.422 RESID 99 (N): 0.499 -0.271 -1.152 0.809 -1.300 0.388 RESID 100 (F): -2.104 0.223 -1.173 -3.272 1.677 -0.022 RESID 101 (C): ----- -0.643 ----- 5.003 -1.142 1.224 RESID 102 (N): ----- -0.167 ----- 0.359 -0.061 -0.456 RESID 103 (G): ----- ----- -0.065 0.499 ----- ----- RESID 104 (G): -3.838 ----- -1.624 0.966 ----- -0.596 RESID 105 (K): -1.634 -0.027 0.535 0.281 -0.466 -0.223 RESID 106 (Q): 1.088 -0.045 0.935 0.580 0.595 0.193 RESID 107 (F): 2.407 -0.130 0.665 0.219 0.438 -0.269 RESID 108 (D): -3.310 -0.133 -1.385 0.663 3.050 0.048 RESID 109 (A): -3.505 -0.008 1.092 0.103 -0.524 0.034 RESID 110 (L): 0.464 0.088 -0.969 -0.128 1.024 -0.116 RESID 111 (L): 0.380 -0.069 0.485 0.594 -2.201 0.510 RESID 112 (Q): 1.261 -0.023 3.243 1.331 0.991 0.346 RESID 113 (E): 6.963 0.015 0.719 1.472 -0.226 0.446 RESID 114 (Q): -0.597 0.310 -2.166 -1.073 -4.870 0.045 RESID 115 (S): -0.516 -0.352 -1.271 1.968 -4.709 0.125 RESID 116 (A): -4.543 0.438 0.912 -0.127 0.510 -0.147 RESID 117 (Q): -0.702 -0.099 -1.218 0.151 -1.124 0.281 RESID 118 (R): 2.289 0.164 1.379 -0.055 -0.826 -0.129 RESID 119 (V): 7.713 -0.143 0.293 0.083 0.095 1.198 RESID 120 (G): -0.008 ----- -0.750 -1.693 ----- 0.271 RESID 121 (E): -0.991 -0.206 0.968 0.058 0.025 -0.007 RESID 122 (M): 2.443 -0.694 0.525 2.588 0.527 0.268 RESID 123 (L): 7.492 -0.111 -1.419 0.700 -1.739 0.471 RESID 124 (L): 1.283 0.436 0.234 0.482 -1.094 0.089 RESID 125 (I): -0.726 -0.104 -0.783 -0.887 0.012 0.375 RESID 126 (D): -1.560 -0.395 0.484 -0.089 -1.276 0.813 RESID 127 (A): 0.243 -0.204 -0.190 -0.279 -0.328 0.546 RESID 128 (S): 0.021 -0.100 -0.367 0.604 -0.263 0.298 RESID 129 (E): 0.723 -0.063 -0.244 -0.374 -0.141 -0.401 RESID 130 (N): -1.782 0.058 -1.766 -0.647 -0.203 -0.024 RESID 131 (P): ----- -0.051 0.046 -0.060 0.401 ----- RESID 132 (E): 0.235 0.172 -1.006 0.025 0.319 -0.441 RESID 133 (P): ----- -0.201 -0.678 0.187 0.130 ----- RESID 134 (E): 5.029 0.993 -0.281 -1.922 -1.635 1.824 RESID 135 (T): 1.685 -0.030 0.506 -0.076 0.404 0.059 RESID 136 (E): -2.578 0.185 -0.199 -1.750 1.674 -0.079 RESID 137 (S): 0.936 -0.195 -0.940 0.504 -1.656 0.625 RESID 138 (N): 2.002 -0.106 0.349 -0.546 -2.840 0.008 RESID 139 (P): ----- 0.124 1.634 0.382 -0.759 ----- RESID 140 (W): -1.938 -0.090 1.169 0.572 1.212 -0.452 RESID 141 (V): 3.934 -0.052 -1.421 -0.025 0.406 0.729 RESID 142 (E): 0.322 -0.352 0.100 -0.055 0.186 0.332 RESID 143 (Q): -4.162 0.199 0.048 0.825 0.303 -0.452 RESID 144 (W): 4.409 -0.635 -0.327 2.310 0.216 0.578 RESID 145 (G): -5.230 ----- 1.867 -0.525 ----- 0.190 RESID 146 (T): -3.128 0.279 -0.053 -0.838 1.088 -0.050 RESID 147 (L): 1.006 -0.047 0.316 -1.065 0.273 -0.021 RESID 148 (L): -1.118 0.018 -0.809 -0.445 -1.646 -0.399 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 119 Average Difference: -0.009 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 154 Average Difference: -0.011 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 132 Average Difference: 0.130 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 141 Average Difference: -0.058 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 127 Average Difference: 0.010 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 125 Average Difference: -0.063 +/- 0.530 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.602 -0.373 RESID 2 (A): C 173.315 173.315 175.576 -2.261 RESID 2 (A): CA 51.580 51.580 51.383 0.197 RESID 2 (A): CB 20.223 20.223 20.664 -0.441 RESID 3 (E): N 121.874 121.874 119.572 2.302 RESID 3 (E): HA 5.274 5.274 5.485 -0.211 RESID 3 (E): C 174.545 174.545 175.377 -0.832 RESID 3 (E): CA 55.850 55.850 55.459 0.391 RESID 3 (E): CB 31.720 31.720 31.873 -0.153 RESID 3 (E): H 8.696 8.696 8.430 0.266 RESID 4 (I): N 120.672 120.672 125.350 -4.678 RESID 4 (I): HA 5.109 5.109 4.822 0.287 RESID 4 (I): C 175.463 175.463 174.710 0.753 RESID 4 (I): CA 59.833 59.833 60.127 -0.294 RESID 4 (I): CB 43.670 43.670 40.866 2.804 RESID 4 (I): H 8.860 8.860 9.253 -0.393 RESID 5 (G): N 119.310 119.310 114.374 4.936 RESID 5 (G): C 171.260 171.260 172.712 -1.452 RESID 5 (G): CA 43.820 43.820 43.178 0.642 RESID 5 (G): H 8.469 8.469 8.189 0.280 RESID 6 (I): N 126.915 126.915 125.844 1.071 RESID 6 (I): HA 5.190 5.190 4.813 0.377 RESID 6 (I): C 173.901 173.901 174.349 -0.448 RESID 6 (I): CA 60.000 60.000 60.685 -0.685 RESID 6 (I): CB 38.000 38.000 39.356 -1.356 RESID 6 (I): H 9.056 9.056 9.061 -0.005 RESID 7 (F): N 127.354 127.354 127.363 -0.009 RESID 7 (F): HA 4.512 4.512 5.286 -0.774 RESID 7 (F): C 174.230 174.230 174.724 -0.494 RESID 7 (F): CA 58.410 58.410 56.493 1.917 RESID 7 (F): CB 41.728 41.728 40.894 0.834 RESID 7 (F): H 8.960 8.960 9.357 -0.397 RESID 8 (V): HA 5.060 5.060 5.037 0.023 RESID 8 (V): C 175.450 175.450 175.794 -0.344 RESID 8 (V): CA 61.200 61.200 58.941 2.259 RESID 8 (V): CB 34.437 34.437 35.425 -0.988 RESID 9 (G): N 115.000 115.000 117.816 -2.816 RESID 9 (G): C 173.150 173.150 173.983 -0.833 RESID 9 (G): CA 45.000 45.000 44.678 0.322 RESID 9 (G): H 9.393 9.393 8.897 0.496 RESID 12 (Y): HA 4.695 4.695 4.501 0.194 RESID 12 (Y): C 176.560 176.560 176.482 0.078 RESID 12 (Y): CA 57.750 57.750 58.972 -1.222 RESID 12 (Y): CB 38.000 38.000 37.577 0.423 RESID 13 (G): N 109.870 109.870 112.258 -2.388 RESID 13 (G): C 175.930 175.930 172.908 3.022 RESID 13 (G): CA 46.000 46.000 44.763 1.237 RESID 13 (G): H 8.500 8.500 8.286 0.214 RESID 17 (L): HA 4.230 4.230 4.213 0.017 RESID 17 (L): C 179.210 179.210 178.257 0.953 RESID 17 (L): CA 58.400 58.400 58.098 0.302 RESID 17 (L): CB 41.300 41.300 41.598 -0.298 RESID 18 (V): N 117.231 117.231 117.094 0.137 RESID 18 (V): HA 3.323 3.323 3.659 -0.336 RESID 18 (V): C 178.460 178.460 178.154 0.306 RESID 18 (V): CA 66.866 66.866 65.614 1.252 RESID 18 (V): CB 31.460 31.460 30.622 0.838 RESID 18 (V): H 7.645 7.645 8.132 -0.487 RESID 19 (A): N 121.820 121.820 121.994 -0.174 RESID 19 (A): HA 3.816 3.816 3.943 -0.127 RESID 19 (A): C 178.180 178.180 179.464 -1.284 RESID 19 (A): CA 55.576 55.576 55.600 -0.024 RESID 19 (A): CB 20.000 20.000 18.062 1.938 RESID 19 (A): H 8.010 8.010 7.746 0.264 RESID 20 (E): N 118.960 118.960 118.331 0.629 RESID 20 (E): HA 4.016 4.016 3.972 0.044 RESID 20 (E): C 180.950 180.950 179.385 1.565 RESID 20 (E): CA 59.666 59.666 59.378 0.288 RESID 20 (E): CB 29.300 29.300 29.293 0.007 RESID 20 (E): H 8.700 8.700 7.960 0.740 RESID 21 (E): N 121.371 121.371 119.536 1.835 RESID 21 (E): HA 4.044 4.044 4.096 -0.052 RESID 21 (E): C 179.419 179.419 178.770 0.649 RESID 21 (E): CA 59.310 59.310 59.134 0.176 RESID 21 (E): CB 29.561 29.561 29.314 0.247 RESID 21 (E): H 8.632 8.632 7.899 0.733 RESID 22 (A): N 121.329 121.329 122.990 -1.661 RESID 22 (A): HA 4.058 4.058 4.080 -0.022 RESID 22 (A): C 178.823 178.823 179.390 -0.567 RESID 22 (A): CA 54.677 54.677 55.650 -0.973 RESID 22 (A): CB 17.643 17.643 18.149 -0.506 RESID 22 (A): H 8.182 8.182 8.625 -0.443 RESID 23 (E): N 119.035 119.035 119.196 -0.161 RESID 23 (E): HA 3.404 3.404 4.010 -0.606 RESID 23 (E): C 178.375 178.375 178.665 -0.290 RESID 23 (E): CA 60.308 60.308 59.652 0.656 RESID 23 (E): CB 28.930 28.930 29.628 -0.698 RESID 23 (E): H 8.387 8.387 8.408 -0.021 RESID 24 (A): N 122.207 122.207 122.188 0.019 RESID 24 (A): HA 4.030 4.030 4.101 -0.071 RESID 24 (A): C 181.132 181.132 179.887 1.245 RESID 24 (A): CA 55.487 55.487 55.089 0.398 RESID 24 (A): CB 18.000 18.000 18.621 -0.621 RESID 24 (A): H 7.535 7.535 7.805 -0.270 RESID 25 (I): N 121.059 121.059 120.142 0.917 RESID 25 (I): HA 3.664 3.664 3.701 -0.037 RESID 25 (I): C 178.419 178.419 177.905 0.514 RESID 25 (I): CA 65.108 65.108 66.043 -0.935 RESID 25 (I): CB 38.963 38.963 38.123 0.840 RESID 25 (I): H 7.800 7.800 8.570 -0.770 RESID 26 (L): N 119.307 119.307 120.324 -1.017 RESID 26 (L): HA 4.176 4.176 4.151 0.026 RESID 26 (L): C 179.863 179.863 179.736 0.127 RESID 26 (L): CA 57.946 57.946 58.367 -0.421 RESID 26 (L): CB 41.140 41.140 41.339 -0.199 RESID 26 (L): H 8.509 8.509 8.577 -0.068 RESID 27 (T): N 117.830 117.830 115.900 1.930 RESID 27 (T): HA 4.524 4.524 4.371 0.153 RESID 27 (T): C 179.027 179.027 176.225 2.802 RESID 27 (T): CA 66.000 66.000 66.524 -0.524 RESID 27 (T): CB 68.600 68.600 68.498 0.102 RESID 27 (T): H 8.796 8.796 8.550 0.246 RESID 28 (A): N 126.313 126.313 122.414 3.899 RESID 28 (A): HA 4.205 4.205 4.174 0.031 RESID 28 (A): C 179.360 179.360 179.309 0.051 RESID 28 (A): CA 55.000 55.000 54.229 0.771 RESID 28 (A): CB 17.650 17.650 18.232 -0.582 RESID 28 (A): H 7.832 7.832 7.768 0.064 RESID 29 (Q): N 115.527 115.527 116.628 -1.101 RESID 29 (Q): HA 4.127 4.127 4.131 -0.004 RESID 29 (Q): C 176.547 176.547 177.014 -0.467 RESID 29 (Q): CA 56.563 56.563 57.013 -0.450 RESID 29 (Q): CB 29.410 29.410 29.689 -0.279 RESID 29 (Q): H 7.353 7.353 8.135 -0.782 RESID 30 (G): N 105.961 105.961 104.025 1.936 RESID 30 (G): C 174.785 174.785 174.009 0.776 RESID 30 (G): CA 44.500 44.500 44.608 -0.109 RESID 30 (G): H 7.923 7.923 7.597 0.326 RESID 31 (H): N 119.471 119.471 118.956 0.515 RESID 31 (H): HA 4.835 4.835 4.732 0.103 RESID 31 (H): C 174.665 174.665 173.953 0.712 RESID 31 (H): CA 55.842 55.842 55.271 0.571 RESID 31 (H): CB 32.000 32.000 31.908 0.092 RESID 31 (H): H 7.558 7.558 8.086 -0.528 RESID 32 (K): N 121.854 121.854 121.122 0.732 RESID 32 (K): HA 4.723 4.723 4.562 0.161 RESID 32 (K): C 174.466 174.466 174.387 0.079 RESID 32 (K): CA 54.865 54.865 54.614 0.251 RESID 32 (K): CB 32.960 32.960 32.571 0.389 RESID 32 (K): H 8.665 8.665 8.757 -0.092 RESID 33 (A): N 130.188 130.188 129.499 0.689 RESID 33 (A): HA 5.818 5.818 5.677 0.141 RESID 33 (A): C 175.567 175.567 176.422 -0.855 RESID 33 (A): CA 49.976 49.976 50.600 -0.624 RESID 33 (A): CB 22.297 22.297 21.654 0.643 RESID 33 (A): H 8.837 8.837 7.960 0.877 RESID 34 (T): N 117.164 117.164 117.223 -0.059 RESID 34 (T): HA 4.359 4.359 4.742 -0.383 RESID 34 (T): C 171.315 171.315 173.161 -1.846 RESID 34 (T): CA 61.840 61.840 61.011 0.829 RESID 34 (T): CB 71.800 71.800 72.284 -0.484 RESID 34 (T): H 7.826 7.826 8.645 -0.819 RESID 35 (V): N 126.650 126.650 123.733 2.917 RESID 35 (V): HA 4.183 4.183 4.345 -0.162 RESID 35 (V): C 174.675 174.675 175.197 -0.522 RESID 35 (V): CA 61.928 61.928 61.789 0.139 RESID 35 (V): CB 32.650 32.650 32.475 0.175 RESID 35 (V): H 8.496 8.496 8.501 -0.005 RESID 36 (F): N 127.630 127.630 127.037 0.593 RESID 36 (F): HA 4.551 4.551 4.686 -0.135 RESID 36 (F): C 174.347 174.347 174.470 -0.123 RESID 36 (F): CA 57.482 57.482 56.458 1.024 RESID 36 (F): CB 40.165 40.165 40.332 -0.167 RESID 36 (F): H 9.164 9.164 9.169 -0.005 RESID 37 (E): N 123.516 123.516 123.365 0.151 RESID 37 (E): HA 4.470 4.470 4.328 0.142 RESID 37 (E): C 175.954 175.954 176.047 -0.093 RESID 37 (E): CA 55.719 55.719 56.362 -0.643 RESID 37 (E): CB 31.460 31.460 30.654 0.806 RESID 37 (E): H 8.455 8.455 8.646 -0.191 RESID 38 (D): N 120.395 120.395 121.383 -0.988 RESID 38 (D): HA 4.833 4.833 4.316 0.517 RESID 38 (D): C 173.920 173.920 174.292 -0.372 RESID 38 (D): CA 54.477 54.477 54.210 0.267 RESID 38 (D): CB 40.604 40.604 40.418 0.186 RESID 38 (D): H 9.602 9.602 8.208 1.394 RESID 39 (P): HA 4.680 4.680 4.506 0.174 RESID 39 (P): C 176.274 176.274 176.360 -0.086 RESID 39 (P): CA 62.984 62.984 63.734 -0.750 RESID 39 (P): CB 34.400 34.400 32.754 1.647 RESID 40 (E): N 119.026 119.026 123.012 -3.986 RESID 40 (E): HA 4.728 4.728 4.527 0.201 RESID 40 (E): C 177.827 177.827 177.382 0.445 RESID 40 (E): CA 53.970 53.970 54.876 -0.906 RESID 40 (E): CB 33.400 33.400 31.239 2.161 RESID 40 (E): H 9.178 9.178 8.631 0.547 RESID 41 (L): N 123.708 123.708 124.867 -1.159 RESID 41 (L): HA 3.894 3.894 4.154 -0.260 RESID 41 (L): C 178.730 178.730 178.186 0.544 RESID 41 (L): CA 58.407 58.407 57.808 0.599 RESID 41 (L): CB 41.653 41.653 41.814 -0.161 RESID 41 (L): H 9.160 9.160 8.820 0.340 RESID 42 (S): N 110.500 110.500 114.335 -3.835 RESID 42 (S): HA 4.010 4.010 4.289 -0.279 RESID 42 (S): C 176.300 176.300 175.025 1.275 RESID 42 (S): CA 61.600 61.600 60.745 0.855 RESID 42 (S): CB 62.140 62.140 62.802 -0.662 RESID 42 (S): H 8.415 8.415 8.568 -0.153 RESID 43 (D): N 119.770 119.770 120.488 -0.718 RESID 43 (D): HA 4.457 4.457 4.752 -0.295 RESID 43 (D): C 176.150 176.150 176.092 0.058 RESID 43 (D): CA 56.750 56.750 55.170 1.580 RESID 43 (D): CB 42.700 42.700 41.224 1.476 RESID 43 (D): H 7.690 7.690 7.898 -0.208 RESID 44 (W): N 118.500 118.500 121.105 -2.605 RESID 44 (W): HA 4.210 4.210 4.281 -0.071 RESID 44 (W): C 177.150 177.150 177.596 -0.446 RESID 44 (W): CA 59.387 59.387 58.359 1.028 RESID 44 (W): CB 30.310 30.310 30.072 0.238 RESID 44 (W): H 7.464 7.464 7.231 0.233 RESID 45 (L): N 114.100 114.100 121.346 -7.246 RESID 45 (L): HA 4.175 4.175 4.099 0.076 RESID 45 (L): C 176.300 176.300 175.777 0.523 RESID 45 (L): CA 59.560 59.560 60.265 -0.705 RESID 45 (L): CB 39.220 39.220 39.495 -0.275 RESID 45 (L): H 7.550 7.550 8.587 -1.037 RESID 46 (P): HA 4.380 4.380 4.255 0.125 RESID 46 (P): C 176.799 176.799 177.278 -0.479 RESID 46 (P): CA 65.287 65.287 64.730 0.557 RESID 46 (P): CB 31.600 31.600 31.030 0.570 RESID 47 (Y): N 113.790 113.790 116.300 -2.510 RESID 47 (Y): HA 4.120 4.120 4.641 -0.521 RESID 47 (Y): C 175.730 175.730 177.722 -1.992 RESID 47 (Y): CA 59.200 59.200 57.745 1.455 RESID 47 (Y): CB 38.016 38.016 37.479 0.537 RESID 47 (Y): H 8.291 8.291 8.413 -0.122 RESID 48 (Q): N 116.524 116.524 120.307 -3.783 RESID 48 (Q): HA 3.885 3.885 4.030 -0.145 RESID 48 (Q): C 174.381 174.381 176.526 -2.145 RESID 48 (Q): CA 59.826 59.826 59.588 0.238 RESID 48 (Q): CB 31.000 31.000 29.132 1.868 RESID 48 (Q): H 7.300 7.300 7.504 -0.204 RESID 49 (D): N 114.657 114.657 113.042 1.615 RESID 49 (D): HA 4.687 4.687 4.668 0.019 RESID 49 (D): C 176.307 176.307 175.866 0.441 RESID 49 (D): CA 51.735 51.735 53.882 -2.147 RESID 49 (D): CB 40.200 40.200 40.548 -0.348 RESID 49 (D): H 7.854 7.854 8.530 -0.676 RESID 50 (K): N 123.514 123.514 119.542 3.972 RESID 50 (K): HA 4.590 4.590 4.188 0.402 RESID 50 (K): C 172.964 172.964 175.285 -2.321 RESID 50 (K): CA 54.693 54.693 55.230 -0.537 RESID 50 (K): CB 33.355 33.355 34.851 -1.496 RESID 50 (K): H 7.833 7.833 7.350 0.483 RESID 51 (Y): N 118.375 118.375 115.864 2.511 RESID 51 (Y): HA 6.055 6.055 5.755 0.300 RESID 51 (Y): C 175.875 175.875 176.131 -0.256 RESID 51 (Y): CA 56.421 56.421 55.239 1.182 RESID 51 (Y): CB 42.477 42.477 40.805 1.672 RESID 51 (Y): H 7.745 7.745 8.319 -0.574 RESID 52 (V): N 112.527 112.527 114.957 -2.430 RESID 52 (V): HA 5.500 5.500 5.080 0.420 RESID 52 (V): C 173.910 173.910 174.396 -0.486 RESID 52 (V): CA 58.696 58.696 60.204 -1.508 RESID 52 (V): CB 36.492 36.492 35.405 1.087 RESID 52 (V): H 8.673 8.673 8.597 0.076 RESID 53 (L): N 124.294 124.294 123.348 0.946 RESID 53 (L): HA 4.900 4.900 5.190 -0.290 RESID 53 (L): C 175.070 175.070 174.474 0.596 RESID 53 (L): CA 52.566 52.566 53.452 -0.886 RESID 53 (L): CB 45.230 45.230 46.608 -1.378 RESID 53 (L): H 9.137 9.137 9.111 0.026 RESID 54 (V): N 127.850 127.850 125.653 2.197 RESID 54 (V): HA 4.510 4.510 4.964 -0.454 RESID 54 (V): C 174.030 174.030 174.692 -0.662 RESID 54 (V): CA 61.825 61.825 60.936 0.889 RESID 54 (V): CB 32.691 32.691 33.490 -0.799 RESID 54 (V): H 8.619 8.619 8.749 -0.130 RESID 55 (V): N 127.181 127.181 127.704 -0.523 RESID 55 (V): HA 5.085 5.085 4.934 0.151 RESID 55 (V): C 174.942 174.942 174.841 0.101 RESID 55 (V): CA 60.069 60.069 60.906 -0.837 RESID 55 (V): CB 33.222 33.222 34.618 -1.396 RESID 55 (V): H 8.578 8.578 8.721 -0.143 RESID 56 (T): N 117.420 117.420 118.580 -1.160 RESID 56 (T): HA 5.590 5.590 4.717 0.873 RESID 56 (T): C 172.640 172.640 173.839 -1.199 RESID 56 (T): CA 59.359 59.359 61.170 -1.812 RESID 56 (T): CB 70.715 70.715 69.614 1.101 RESID 56 (T): H 8.710 8.710 8.917 -0.207 RESID 57 (S): HA 5.250 5.250 4.453 0.797 RESID 57 (S): CA 57.730 57.730 59.306 -1.576 RESID 57 (S): CB 64.500 64.500 63.798 0.702 RESID 57 (S): H 8.075 8.075 8.780 -0.705 RESID 58 (T): H 7.900 7.900 7.778 0.122 RESID 59 (T): HA 4.900 4.900 4.100 0.800 RESID 59 (T): CA 61.200 61.200 62.445 -1.245 RESID 59 (T): CB 73.400 73.400 67.839 5.561 RESID 59 (T): H 9.230 9.230 8.294 0.936 RESID 60 (G): CA 46.500 46.500 46.024 0.476 RESID 61 (Q): HA 4.406 4.406 4.554 -0.148 RESID 61 (Q): C 175.950 175.950 175.887 0.063 RESID 61 (Q): CA 55.350 55.350 54.896 0.454 RESID 61 (Q): CB 29.160 29.160 29.610 -0.450 RESID 62 (G): N 108.420 108.420 108.283 0.137 RESID 62 (G): C 173.134 173.134 174.148 -1.014 RESID 62 (G): CA 45.784 45.784 44.873 0.911 RESID 62 (G): H 8.073 8.073 8.305 -0.232 RESID 63 (D): N 118.400 118.400 119.269 -0.869 RESID 63 (D): HA 4.780 4.780 4.473 0.307 RESID 63 (D): CA 53.296 53.296 54.147 -0.851 RESID 63 (D): CB 42.740 42.740 41.281 1.459 RESID 63 (D): H 7.248 7.248 8.100 -0.852 RESID 64 (L): HA 4.400 4.400 4.403 -0.003 RESID 64 (L): CA 53.150 53.150 52.136 1.014 RESID 64 (L): CB 41.687 41.687 42.369 -0.682 RESID 64 (L): H 8.445 8.445 8.198 0.247 RESID 65 (P): HA 4.293 4.293 4.393 -0.099 RESID 65 (P): CA 62.344 62.344 62.664 -0.320 RESID 65 (P): CB 32.480 32.480 32.591 -0.111 RESID 66 (D): N 121.200 121.200 121.240 -0.040 RESID 66 (D): HA 4.260 4.260 4.346 -0.086 RESID 66 (D): CA 57.630 57.630 56.621 1.009 RESID 66 (D): CB 40.800 40.800 40.532 0.268 RESID 66 (D): H 8.605 8.605 8.695 -0.090 RESID 67 (S): HA 4.292 4.292 4.288 0.004 RESID 67 (S): C 175.650 175.650 175.317 0.333 RESID 67 (S): CA 60.500 60.500 61.213 -0.713 RESID 67 (S): CB 63.530 63.530 63.907 -0.377 RESID 68 (I): N 120.550 120.550 122.007 -1.457 RESID 68 (I): HA 5.110 5.110 4.203 0.907 RESID 68 (I): C 174.713 174.713 176.934 -2.221 RESID 68 (I): CA 60.400 60.400 61.909 -1.509 RESID 68 (I): CB 43.240 43.240 38.370 4.870 RESID 68 (I): H 7.870 7.870 7.914 -0.044 RESID 69 (V): N 125.740 125.740 122.626 3.114 RESID 69 (V): HA 3.745 3.745 3.690 0.055 RESID 69 (V): C 174.500 174.500 174.778 -0.278 RESID 69 (V): CA 68.550 68.550 69.639 -1.089 RESID 69 (V): CB 30.130 30.130 29.311 0.819 RESID 69 (V): H 7.428 7.428 8.061 -0.633 RESID 70 (P): HA 4.292 4.292 4.342 -0.050 RESID 70 (P): C 180.820 180.820 178.542 2.278 RESID 70 (P): CA 66.470 66.470 65.950 0.520 RESID 70 (P): CB 30.657 30.657 31.195 -0.538 RESID 71 (L): N 119.467 119.467 120.405 -0.938 RESID 71 (L): HA 3.845 3.845 3.980 -0.135 RESID 71 (L): C 176.489 176.489 178.411 -1.922 RESID 71 (L): CA 58.207 58.207 58.058 0.149 RESID 71 (L): CB 41.486 41.486 41.788 -0.302 RESID 71 (L): H 7.918 7.918 7.536 0.382 RESID 72 (F): N 119.361 119.361 119.610 -0.249 RESID 72 (F): HA 3.145 3.145 3.317 -0.172 RESID 72 (F): C 175.968 175.968 177.078 -1.110 RESID 72 (F): CA 61.821 61.821 61.814 0.007 RESID 72 (F): CB 39.547 39.547 38.688 0.859 RESID 72 (F): H 7.903 7.903 8.775 -0.872 RESID 73 (Q): N 116.100 116.100 116.996 -0.896 RESID 73 (Q): HA 3.527 3.527 3.848 -0.321 RESID 73 (Q): C 177.871 177.871 178.689 -0.818 RESID 73 (Q): CA 58.140 58.140 58.820 -0.680 RESID 73 (Q): CB 28.147 28.147 28.125 0.021 RESID 73 (Q): H 9.042 9.042 8.440 0.602 RESID 74 (G): N 107.110 107.110 108.180 -1.070 RESID 74 (G): C 175.894 175.894 176.537 -0.643 RESID 74 (G): CA 47.280 47.280 46.871 0.409 RESID 74 (G): H 8.045 8.045 8.305 -0.260 RESID 75 (I): N 123.629 123.629 122.893 0.736 RESID 75 (I): HA 3.050 3.050 3.365 -0.315 RESID 75 (I): C 178.622 178.622 177.078 1.544 RESID 75 (I): CA 65.257 65.257 64.887 0.370 RESID 75 (I): CB 37.968 37.968 37.429 0.539 RESID 75 (I): H 8.174 8.174 8.060 0.114 RESID 76 (K): N 119.363 119.363 118.727 0.636 RESID 76 (K): HA 3.305 3.305 3.761 -0.456 RESID 76 (K): C 177.909 177.909 178.225 -0.316 RESID 76 (K): CA 59.705 59.705 59.322 0.383 RESID 76 (K): CB 32.350 32.350 31.915 0.435 RESID 76 (K): H 7.600 7.600 7.639 -0.040 RESID 77 (D): N 115.190 115.190 118.053 -2.863 RESID 77 (D): HA 4.482 4.482 4.566 -0.084 RESID 77 (D): C 178.825 178.825 178.152 0.673 RESID 77 (D): CA 56.280 56.280 56.053 0.227 RESID 77 (D): CB 41.190 41.190 41.814 -0.624 RESID 77 (D): H 8.482 8.482 8.297 0.185 RESID 78 (S): N 112.576 112.576 116.174 -3.598 RESID 78 (S): HA 4.728 4.728 4.339 0.389 RESID 78 (S): C 174.556 174.556 175.066 -0.510 RESID 78 (S): CA 60.045 60.045 60.170 -0.125 RESID 78 (S): CB 64.643 64.643 63.790 0.853 RESID 78 (S): H 8.273 8.273 7.934 0.339 RESID 79 (L): N 120.833 120.833 121.079 -0.246 RESID 79 (L): HA 4.815 4.815 4.398 0.417 RESID 79 (L): C 176.251 176.251 178.755 -2.504 RESID 79 (L): CA 53.960 53.960 56.242 -2.282 RESID 79 (L): CB 39.196 39.196 42.363 -3.167 RESID 79 (L): H 7.025 7.025 7.426 -0.401 RESID 80 (G): N 108.861 108.861 107.117 1.744 RESID 80 (G): C 173.623 173.623 173.725 -0.102 RESID 80 (G): CA 46.229 46.229 46.399 -0.170 RESID 80 (G): H 7.499 7.499 8.274 -0.775 RESID 81 (F): N 121.441 121.441 119.355 2.086 RESID 81 (F): HA 5.060 5.060 4.653 0.407 RESID 81 (F): C 174.411 174.411 172.407 2.004 RESID 81 (F): CA 57.211 57.211 57.477 -0.266 RESID 81 (F): CB 40.620 40.620 41.771 -1.151 RESID 81 (F): H 8.018 8.018 7.376 0.642 RESID 82 (Q): N 126.480 126.480 121.585 4.895 RESID 82 (Q): HA 4.890 4.890 4.718 0.172 RESID 82 (Q): C 172.700 172.700 173.675 -0.975 RESID 82 (Q): CA 54.177 54.177 52.563 1.614 RESID 82 (Q): CB 32.600 32.600 30.598 2.002 RESID 82 (Q): H 9.588 9.588 7.664 1.924 RESID 83 (P): HA 4.373 4.373 4.315 0.058 RESID 83 (P): C 178.163 178.163 176.696 1.467 RESID 83 (P): CA 63.691 63.691 64.463 -0.772 RESID 83 (P): CB 31.865 31.865 32.631 -0.766 RESID 84 (N): N 116.900 116.900 114.996 1.904 RESID 84 (N): HA 4.769 4.769 4.872 -0.103 RESID 84 (N): C 173.332 173.332 173.532 -0.200 RESID 84 (N): CA 52.560 52.560 52.686 -0.126 RESID 84 (N): CB 39.260 39.260 40.610 -1.350 RESID 84 (N): H 8.578 8.578 7.785 0.793 RESID 85 (L): N 124.380 124.380 121.691 2.689 RESID 85 (L): HA 4.046 4.046 4.654 -0.608 RESID 85 (L): C 175.880 175.880 176.160 -0.280 RESID 85 (L): CA 55.842 55.842 55.380 0.462 RESID 85 (L): CB 42.300 42.300 43.169 -0.869 RESID 85 (L): H 7.240 7.240 7.802 -0.562 RESID 86 (R): N 128.715 128.715 122.747 5.968 RESID 86 (R): HA 5.794 5.794 5.623 0.171 RESID 86 (R): C 175.554 175.554 175.314 0.240 RESID 86 (R): CA 54.442 54.442 53.520 0.923 RESID 86 (R): CB 32.873 32.873 33.352 -0.479 RESID 86 (R): H 7.732 7.732 8.244 -0.512 RESID 87 (Y): N 117.420 117.420 117.411 0.009 RESID 87 (Y): HA 6.765 6.765 5.787 0.978 RESID 87 (Y): C 172.931 172.931 173.541 -0.610 RESID 87 (Y): CA 55.261 55.261 56.020 -0.759 RESID 87 (Y): CB 44.938 44.938 41.746 3.192 RESID 87 (Y): H 8.783 8.783 8.121 0.662 RESID 88 (G): N 107.765 107.765 106.255 1.510 RESID 88 (G): C 172.621 172.621 171.860 0.761 RESID 88 (G): CA 43.861 43.861 43.366 0.495 RESID 88 (G): H 8.905 8.905 8.455 0.450 RESID 89 (V): N 118.180 118.180 118.578 -0.398 RESID 89 (V): HA 5.001 5.001 4.821 0.180 RESID 89 (V): C 172.939 172.939 174.140 -1.201 RESID 89 (V): CA 60.999 60.999 61.636 -0.637 RESID 89 (V): CB 36.398 36.398 36.507 -0.109 RESID 89 (V): H 7.499 7.499 8.334 -0.835 RESID 90 (I): N 125.000 125.000 125.648 -0.648 RESID 90 (I): HA 4.127 4.127 4.076 0.051 RESID 90 (I): C 173.099 173.099 173.803 -0.704 RESID 90 (I): CA 60.488 60.488 59.914 0.574 RESID 90 (I): CB 40.398 40.398 39.908 0.490 RESID 90 (I): H 8.810 8.810 8.815 -0.005 RESID 91 (A): N 129.036 129.036 129.713 -0.677 RESID 91 (A): HA 5.326 5.326 5.295 0.031 RESID 91 (A): C 174.000 174.000 175.818 -1.818 RESID 91 (A): CA 49.000 49.000 49.686 -0.686 RESID 91 (A): CB 22.100 22.100 21.034 1.066 RESID 91 (A): H 9.253 9.253 8.856 0.397 RESID 92 (L): HA 4.931 4.931 5.008 -0.077 RESID 92 (L): C 177.366 177.366 176.221 1.145 RESID 92 (L): CA 54.917 54.917 54.291 0.626 RESID 92 (L): CB 43.400 43.400 46.164 -2.764 RESID 93 (G): N 110.663 110.663 107.848 2.815 RESID 93 (G): C 172.029 172.029 171.971 0.058 RESID 93 (G): CA 45.730 45.730 46.200 -0.470 RESID 93 (G): H 8.687 8.687 8.908 -0.221 RESID 94 (D): N 119.304 119.304 120.266 -0.962 RESID 94 (D): HA 5.260 5.260 5.630 -0.370 RESID 94 (D): C 176.978 176.978 177.197 -0.219 RESID 94 (D): CA 53.607 53.607 52.147 1.460 RESID 94 (D): CB 43.000 43.000 42.872 0.128 RESID 94 (D): H 8.129 8.129 8.443 -0.314 RESID 95 (S): N 123.897 123.897 118.117 5.780 RESID 95 (S): HA 3.895 3.895 4.247 -0.352 RESID 95 (S): C 175.243 175.243 174.948 0.295 RESID 95 (S): CA 60.183 60.183 60.199 -0.016 RESID 95 (S): CB 61.700 61.700 63.012 -1.312 RESID 95 (S): H 8.878 8.878 9.404 -0.526 RESID 96 (S): N 119.248 119.248 115.454 3.794 RESID 96 (S): HA 4.209 4.209 4.282 -0.073 RESID 96 (S): C 173.900 173.900 174.469 -0.569 RESID 96 (S): CA 60.197 60.197 60.088 0.109 RESID 96 (S): CB 63.000 63.000 63.502 -0.502 RESID 96 (S): H 9.124 9.124 8.312 0.812 RESID 97 (Y): N 120.889 120.889 119.817 1.072 RESID 97 (Y): HA 4.888 4.888 4.613 0.275 RESID 97 (Y): C 175.972 175.972 177.088 -1.116 RESID 97 (Y): CA 55.750 55.750 57.406 -1.656 RESID 97 (Y): CB 39.820 39.820 40.452 -0.631 RESID 97 (Y): H 7.664 7.664 7.739 -0.075 RESID 98 (V): N 116.952 116.952 122.946 -5.994 RESID 98 (V): HA 4.060 4.060 3.731 0.329 RESID 98 (V): C 175.969 175.969 176.638 -0.669 RESID 98 (V): CA 62.840 62.840 65.271 -2.431 RESID 98 (V): CB 32.600 32.600 31.594 1.006 RESID 98 (V): H 7.970 7.970 8.716 -0.746 RESID 99 (N): N 118.156 118.156 117.337 0.819 RESID 99 (N): HA 4.511 4.511 4.604 -0.093 RESID 99 (N): C 174.329 174.329 176.663 -2.334 RESID 99 (N): CA 53.031 53.031 53.705 -0.674 RESID 99 (N): CB 37.238 37.238 39.312 -2.074 RESID 99 (N): H 8.296 8.296 7.952 0.344 RESID 100 (F): N 118.649 118.649 119.779 -1.130 RESID 100 (F): HA 4.415 4.415 4.127 0.288 RESID 100 (F): C 174.400 174.400 174.845 -0.445 RESID 100 (F): CA 58.190 58.190 60.953 -2.764 RESID 100 (F): CB 39.679 39.679 37.766 1.913 RESID 100 (F): H 7.855 7.855 8.099 -0.244 RESID 101 (C): HA 3.585 3.585 4.230 -0.645 RESID 101 (C): CA 62.740 62.740 57.767 4.973 RESID 101 (C): CB 26.000 26.000 27.328 -1.328 RESID 101 (C): H 9.240 9.240 7.941 1.299 RESID 102 (N): HA 4.220 4.220 4.375 -0.155 RESID 102 (N): CA 57.200 57.200 56.864 0.336 RESID 102 (N): CB 38.600 38.600 38.472 0.127 RESID 102 (N): H 8.300 8.300 8.500 -0.200 RESID 103 (G): C 175.690 175.690 175.984 -0.294 RESID 103 (G): CA 47.350 47.350 47.310 0.040 RESID 104 (G): N 106.150 106.150 109.684 -3.534 RESID 104 (G): C 174.570 174.570 176.196 -1.626 RESID 104 (G): CA 47.350 47.350 46.254 1.096 RESID 104 (G): H 7.108 7.108 7.657 -0.549 RESID 105 (K): N 120.732 120.732 122.557 -1.825 RESID 105 (K): HA 3.937 3.937 3.946 -0.009 RESID 105 (K): C 179.706 179.706 179.223 0.483 RESID 105 (K): CA 60.308 60.308 60.076 0.232 RESID 105 (K): CB 31.797 31.797 32.238 -0.441 RESID 105 (K): H 7.708 7.708 7.620 0.088 RESID 106 (Q): N 119.087 119.087 117.663 1.424 RESID 106 (Q): HA 4.142 4.142 4.176 -0.034 RESID 106 (Q): C 179.418 179.418 178.479 0.939 RESID 106 (Q): CA 58.875 58.875 58.247 0.628 RESID 106 (Q): CB 28.759 28.759 28.093 0.666 RESID 106 (Q): H 8.738 8.738 8.597 0.141 RESID 107 (F): N 123.088 123.088 120.744 2.344 RESID 107 (F): HA 4.250 4.250 4.364 -0.114 RESID 107 (F): C 178.403 178.403 177.643 0.760 RESID 107 (F): CA 62.185 62.185 61.895 0.290 RESID 107 (F): CB 39.451 39.451 39.045 0.406 RESID 107 (F): H 7.922 7.922 7.958 -0.036 RESID 108 (D): N 117.118 117.118 120.496 -3.378 RESID 108 (D): HA 4.374 4.374 4.472 -0.098 RESID 108 (D): C 176.973 176.973 178.302 -1.329 RESID 108 (D): CA 58.429 58.429 57.776 0.653 RESID 108 (D): CB 44.123 44.123 41.055 3.068 RESID 108 (D): H 8.305 8.305 8.333 -0.028 RESID 109 (A): N 118.590 118.590 122.063 -3.473 RESID 109 (A): HA 4.050 4.050 4.057 -0.007 RESID 109 (A): C 180.430 180.430 179.325 1.105 RESID 109 (A): CA 55.196 55.196 55.040 0.156 RESID 109 (A): CB 18.107 18.107 18.619 -0.512 RESID 109 (A): H 8.332 8.332 8.129 0.203 RESID 110 (L): N 120.402 120.402 119.868 0.534 RESID 110 (L): HA 4.085 4.085 3.966 0.118 RESID 110 (L): C 177.801 177.801 178.709 -0.908 RESID 110 (L): CA 57.640 57.640 57.711 -0.070 RESID 110 (L): CB 41.756 41.756 40.653 1.103 RESID 110 (L): H 7.868 7.868 8.061 -0.193 RESID 111 (L): N 116.945 116.945 116.299 0.646 RESID 111 (L): HA 3.718 3.718 3.749 -0.031 RESID 111 (L): C 179.838 179.838 179.180 0.658 RESID 111 (L): CA 57.965 57.965 57.259 0.706 RESID 111 (L): CB 38.860 38.860 41.012 -2.152 RESID 111 (L): H 7.704 7.704 7.234 0.470 RESID 112 (Q): N 118.484 118.484 116.954 1.530 RESID 112 (Q): HA 4.141 4.141 4.127 0.014 RESID 112 (Q): C 181.218 181.218 178.198 3.020 RESID 112 (Q): CA 58.966 58.966 57.727 1.238 RESID 112 (Q): CB 29.260 29.260 28.250 1.010 RESID 112 (Q): H 8.441 8.441 8.048 0.393 RESID 113 (E): N 122.905 122.905 117.185 5.720 RESID 113 (E): HA 4.181 4.181 4.125 0.056 RESID 113 (E): C 178.001 178.001 177.550 0.451 RESID 113 (E): CA 58.985 58.985 57.873 1.113 RESID 113 (E): CB 29.270 29.270 29.393 -0.123 RESID 113 (E): H 8.305 8.305 7.846 0.459 RESID 114 (Q): N 117.332 117.332 118.983 -1.651 RESID 114 (Q): HA 4.595 4.595 4.279 0.316 RESID 114 (Q): C 174.538 174.538 177.089 -2.551 RESID 114 (Q): CA 56.417 56.417 57.795 -1.378 RESID 114 (Q): CB 25.830 25.830 30.432 -4.602 RESID 114 (Q): H 7.520 7.520 7.596 -0.076 RESID 115 (S): N 109.100 109.100 109.290 -0.190 RESID 115 (S): HA 4.200 4.200 4.497 -0.297 RESID 115 (S): C 172.302 172.302 173.990 -1.688 RESID 115 (S): CA 60.400 60.400 58.395 2.005 RESID 115 (S): CB 61.325 61.325 64.547 -3.222 RESID 115 (S): H 7.950 7.950 7.827 0.123 RESID 116 (A): N 121.059 121.059 125.937 -4.878 RESID 116 (A): HA 4.794 4.794 4.251 0.543 RESID 116 (A): C 176.774 176.774 176.369 0.405 RESID 116 (A): CA 51.690 51.690 52.770 -1.080 RESID 116 (A): CB 21.365 21.365 20.236 1.129 RESID 116 (A): H 7.813 7.813 7.543 0.270 RESID 117 (Q): N 118.000 118.000 119.410 -1.410 RESID 117 (Q): HA 4.618 4.618 4.666 -0.048 RESID 117 (Q): C 173.769 173.769 175.065 -1.296 RESID 117 (Q): CA 54.556 54.556 54.569 -0.013 RESID 117 (Q): CB 30.735 30.735 31.366 -0.631 RESID 117 (Q): H 8.591 8.591 8.221 0.370 RESID 118 (R): N 127.947 127.947 125.183 2.764 RESID 118 (R): HA 3.308 3.308 3.275 0.033 RESID 118 (R): C 176.758 176.758 175.372 1.386 RESID 118 (R): CA 56.186 56.186 56.193 -0.007 RESID 118 (R): CB 30.310 30.310 31.273 -0.963 RESID 118 (R): H 8.659 8.659 8.759 -0.100 RESID 119 (V): N 131.939 131.939 123.535 8.404 RESID 119 (V): HA 4.113 4.113 4.213 -0.100 RESID 119 (V): C 176.775 176.775 176.236 0.539 RESID 119 (V): CA 62.174 62.174 61.859 0.314 RESID 119 (V): CB 32.394 32.394 33.168 -0.774 RESID 119 (V): H 9.520 9.520 8.238 1.282 RESID 120 (G): N 116.074 116.074 115.982 0.092 RESID 120 (G): C 172.757 172.757 173.596 -0.839 RESID 120 (G): CA 43.898 43.898 45.551 -1.653 RESID 120 (G): H 8.755 8.755 8.247 0.508 RESID 121 (E): N 118.754 118.754 121.355 -2.601 RESID 121 (E): HA 4.666 4.666 4.813 -0.147 RESID 121 (E): C 177.419 177.419 176.872 0.547 RESID 121 (E): CA 54.491 54.491 54.818 -0.327 RESID 121 (E): CB 31.498 31.498 31.177 0.321 RESID 121 (E): H 8.594 8.594 8.447 0.147 RESID 122 (M): N 122.642 122.642 121.959 0.683 RESID 122 (M): HA 4.415 4.415 4.841 -0.426 RESID 122 (M): C 175.351 175.351 175.224 0.127 RESID 122 (M): CA 57.024 57.024 55.086 1.938 RESID 122 (M): CB 34.210 34.210 33.170 1.040 RESID 122 (M): H 8.892 8.892 8.598 0.294 RESID 123 (L): N 129.535 129.535 122.720 6.815 RESID 123 (L): HA 4.350 4.350 4.462 -0.112 RESID 123 (L): C 173.124 173.124 174.156 -1.032 RESID 123 (L): CA 53.739 53.739 53.268 0.471 RESID 123 (L): CB 41.078 41.078 42.998 -1.920 RESID 123 (L): H 7.868 7.868 7.536 0.332 RESID 124 (L): N 127.120 127.120 125.940 1.180 RESID 124 (L): HA 5.055 5.055 4.737 0.318 RESID 124 (L): C 176.379 176.379 176.086 0.293 RESID 124 (L): CA 53.550 53.550 53.068 0.482 RESID 124 (L): CB 41.378 41.378 43.008 -1.631 RESID 124 (L): H 8.346 8.346 8.201 0.145 RESID 125 (I): N 124.337 124.337 124.604 -0.267 RESID 125 (I): HA 4.180 4.180 4.256 -0.076 RESID 125 (I): C 174.303 174.303 174.740 -0.437 RESID 125 (I): CA 61.100 61.100 60.696 0.404 RESID 125 (I): CB 39.943 39.943 41.021 -1.078 RESID 125 (I): H 8.974 8.974 8.272 0.702 RESID 126 (D): N 127.113 127.113 128.114 -1.001 RESID 126 (D): HA 5.115 5.115 5.359 -0.244 RESID 126 (D): C 176.766 176.766 176.362 0.404 RESID 126 (D): CA 51.847 51.847 52.522 -0.675 RESID 126 (D): CB 41.100 41.100 41.654 -0.555 RESID 126 (D): H 9.397 9.397 8.897 0.500 RESID 127 (A): N 131.178 131.178 130.704 0.474 RESID 127 (A): HA 4.316 4.316 4.715 -0.399 RESID 127 (A): C 178.530 178.530 178.420 0.110 RESID 127 (A): CA 53.847 53.847 53.868 -0.021 RESID 127 (A): CB 18.792 18.792 19.164 -0.372 RESID 127 (A): H 9.696 9.696 8.988 0.708 RESID 128 (S): N 112.064 112.064 112.103 -0.039 RESID 128 (S): HA 4.224 4.224 4.355 -0.131 RESID 128 (S): C 175.000 175.000 175.489 -0.489 RESID 128 (S): CA 61.246 61.246 60.396 0.850 RESID 128 (S): CB 63.310 63.310 63.551 -0.241 RESID 128 (S): H 8.373 8.373 8.111 0.262 RESID 129 (E): N 119.468 119.468 119.877 -0.409 RESID 129 (E): HA 4.400 4.400 4.439 -0.039 RESID 129 (E): C 175.947 175.947 176.034 -0.087 RESID 129 (E): CA 56.415 56.415 56.951 -0.536 RESID 129 (E): CB 31.730 31.730 31.595 0.135 RESID 129 (E): H 7.267 7.267 7.556 -0.289 RESID 130 (N): N 115.968 115.968 117.907 -1.939 RESID 130 (N): HA 5.166 5.166 5.137 0.029 RESID 130 (N): C 172.000 172.000 173.856 -1.856 RESID 130 (N): CA 50.223 50.223 50.696 -0.473 RESID 130 (N): CB 39.666 39.666 39.777 -0.111 RESID 130 (N): H 8.072 8.072 8.156 -0.084 RESID 131 (P): HA 4.550 4.550 4.634 -0.084 RESID 131 (P): C 176.400 176.400 176.238 0.162 RESID 131 (P): CA 63.500 63.500 63.696 -0.196 RESID 131 (P): CB 32.300 32.300 31.793 0.507 RESID 132 (E): N 119.000 119.000 118.645 0.355 RESID 132 (E): HA 5.020 5.020 4.912 0.108 RESID 132 (E): C 174.200 174.200 175.203 -1.003 RESID 132 (E): CA 53.000 53.000 52.975 0.025 RESID 132 (E): CB 29.700 29.700 29.370 0.330 RESID 132 (E): H 7.690 7.690 8.136 -0.446 RESID 133 (P): HA 4.000 4.000 4.220 -0.220 RESID 133 (P): C 177.391 177.391 178.067 -0.676 RESID 133 (P): CA 65.469 65.469 65.248 0.221 RESID 133 (P): CB 32.145 32.145 31.997 0.148 RESID 134 (E): N 122.846 122.846 117.683 5.163 RESID 134 (E): HA 5.220 5.220 4.250 0.970 RESID 134 (E): C 178.385 178.385 178.663 -0.278 RESID 134 (E): CA 57.592 57.592 59.397 -1.805 RESID 134 (E): CB 26.590 26.590 28.210 -1.620 RESID 134 (E): H 10.707 10.707 8.873 1.834 RESID 135 (T): N 113.016 113.016 111.212 1.804 RESID 135 (T): HA 4.182 4.182 4.208 -0.026 RESID 135 (T): C 176.460 176.460 175.843 0.617 RESID 135 (T): CA 64.752 64.752 64.885 -0.133 RESID 135 (T): CB 69.248 69.248 68.896 0.352 RESID 135 (T): H 8.168 8.168 8.063 0.105 RESID 136 (E): N 118.978 118.978 121.267 -2.289 RESID 136 (E): HA 4.564 4.564 4.518 0.046 RESID 136 (E): C 178.370 178.370 178.542 -0.172 RESID 136 (E): CA 56.913 56.913 58.076 -1.163 RESID 136 (E): CB 32.100 32.100 30.762 1.338 RESID 136 (E): H 7.680 7.680 7.672 0.008 RESID 137 (S): N 116.501 116.501 116.116 0.385 RESID 137 (S): HA 4.033 4.033 4.202 -0.169 RESID 137 (S): C 175.670 175.670 176.653 -0.983 RESID 137 (S): CA 62.330 62.330 62.149 0.181 RESID 137 (S): CB 61.380 61.380 62.975 -1.595 RESID 137 (S): H 8.824 8.824 8.426 0.398 RESID 138 (N): N 123.517 123.517 121.279 2.238 RESID 138 (N): HA 4.591 4.591 4.742 -0.151 RESID 138 (N): C 175.700 175.700 175.401 0.299 RESID 138 (N): CA 57.486 57.486 57.796 -0.310 RESID 138 (N): CB 34.253 34.253 37.066 -2.813 RESID 138 (N): H 8.564 8.564 8.303 0.261 RESID 139 (P): HA 4.455 4.455 4.354 0.101 RESID 139 (P): C 180.033 180.033 178.452 1.581 RESID 139 (P): CA 65.610 65.610 65.315 0.295 RESID 139 (P): CB 30.536 30.536 31.146 -0.610 RESID 140 (W): N 119.700 119.700 121.598 -1.898 RESID 140 (W): HA 4.333 4.333 4.389 -0.056 RESID 140 (W): C 179.195 179.195 177.980 1.215 RESID 140 (W): CA 62.180 62.180 61.807 0.373 RESID 140 (W): CB 30.751 30.751 29.510 1.241 RESID 140 (W): H 7.057 7.057 7.738 -0.681 RESID 141 (V): N 122.879 122.879 119.338 3.541 RESID 141 (V): HA 3.736 3.736 3.713 0.023 RESID 141 (V): C 177.416 177.416 178.285 -0.869 RESID 141 (V): CA 66.716 66.716 67.673 -0.957 RESID 141 (V): CB 31.432 31.432 31.640 -0.208 RESID 141 (V): H 9.629 9.629 8.608 1.021 RESID 142 (E): N 119.965 119.965 118.973 0.992 RESID 142 (E): HA 3.732 3.732 3.978 -0.246 RESID 142 (E): C 178.800 178.800 178.595 0.205 RESID 142 (E): CA 59.332 59.332 59.374 -0.042 RESID 142 (E): CB 29.560 29.560 29.639 -0.079 RESID 142 (E): H 8.551 8.551 8.245 0.306 RESID 143 (Q): N 115.364 115.364 118.447 -3.083 RESID 143 (Q): HA 4.290 4.290 4.130 0.160 RESID 143 (Q): C 177.840 177.840 177.807 0.033 RESID 143 (Q): CA 59.363 59.363 58.039 1.324 RESID 143 (Q): CB 29.362 29.362 28.823 0.539 RESID 143 (Q): H 7.380 7.380 7.859 -0.479 RESID 144 (W): N 126.680 126.680 122.944 3.736 RESID 144 (W): HA 3.334 3.334 3.938 -0.604 RESID 144 (W): C 178.200 178.200 178.516 -0.316 RESID 144 (W): CA 62.960 62.960 60.768 2.192 RESID 144 (W): CB 28.525 28.525 28.285 0.240 RESID 144 (W): H 9.215 9.215 8.651 0.564 RESID 145 (G): N 100.130 100.130 105.264 -5.134 RESID 145 (G): C 177.391 177.391 175.691 1.700 RESID 145 (G): CA 46.760 46.760 47.073 -0.313 RESID 145 (G): H 8.834 8.834 8.708 0.126 RESID 146 (T): N 110.831 110.831 113.311 -2.480 RESID 146 (T): HA 4.319 4.319 4.102 0.217 RESID 146 (T): C 175.574 175.574 175.628 -0.054 RESID 146 (T): CA 63.260 63.260 64.048 -0.788 RESID 146 (T): CB 69.660 69.660 68.788 0.872 RESID 146 (T): H 7.594 7.594 7.660 -0.066 RESID 147 (L): N 120.678 120.678 120.502 0.176 RESID 147 (L): HA 4.058 4.058 4.127 -0.069 RESID 147 (L): C 177.176 177.176 176.746 0.430 RESID 147 (L): CA 54.314 54.314 55.666 -1.352 RESID 147 (L): CB 41.228 41.228 41.743 -0.515 RESID 147 (L): H 7.458 7.458 7.517 -0.059 RESID 148 (L): N 117.062 117.062 118.089 -1.027 RESID 148 (L): HA 3.718 3.718 3.990 -0.272 RESID 148 (L): C 175.570 175.570 176.649 -1.079 RESID 148 (L): CA 53.951 53.951 54.537 -0.586 RESID 148 (L): CB 39.600 39.600 41.614 -2.014 RESID 148 (L): H 6.482 6.482 6.952 -0.470 N HA C CA CB H RESID 3 (E): 2.302 -0.211 -0.832 0.391 -0.153 0.266 RESID 4 (I): -4.678 0.287 0.753 -0.294 2.804 -0.393 RESID 5 (G): 4.936 ----- -1.452 0.642 ----- 0.280 RESID 6 (I): 1.071 0.377 -0.448 -0.685 -1.356 -0.005 RESID 7 (F): -0.009 -0.774 -0.494 1.917 0.834 -0.397 RESID 8 (V): ----- 0.023 -0.344 2.259 -0.988 ----- RESID 9 (G): -2.816 ----- -0.833 0.322 ----- 0.496 RESID 12 (Y): ----- 0.194 0.078 -1.222 0.423 ----- RESID 13 (G): -2.388 ----- 3.022 1.237 ----- 0.214 RESID 17 (L): ----- 0.017 0.953 0.302 -0.298 ----- RESID 18 (V): 0.137 -0.336 0.306 1.252 0.838 -0.487 RESID 19 (A): -0.174 -0.127 -1.284 -0.024 1.938 0.264 RESID 20 (E): 0.629 0.044 1.565 0.288 0.007 0.740 RESID 21 (E): 1.835 -0.052 0.649 0.176 0.247 0.733 RESID 22 (A): -1.661 -0.022 -0.567 -0.973 -0.506 -0.443 RESID 23 (E): -0.161 -0.606 -0.290 0.656 -0.698 -0.021 RESID 24 (A): 0.019 -0.071 1.245 0.398 -0.621 -0.270 RESID 25 (I): 0.917 -0.037 0.514 -0.935 0.840 -0.770 RESID 26 (L): -1.017 0.026 0.127 -0.421 -0.199 -0.068 RESID 27 (T): 1.930 0.153 2.802 -0.524 0.102 0.246 RESID 28 (A): 3.899 0.031 0.051 0.771 -0.582 0.064 RESID 29 (Q): -1.101 -0.004 -0.467 -0.450 -0.279 -0.782 RESID 30 (G): 1.936 ----- 0.776 -0.109 ----- 0.326 RESID 31 (H): 0.515 0.103 0.712 0.571 0.092 -0.528 RESID 32 (K): 0.732 0.161 0.079 0.251 0.389 -0.092 RESID 33 (A): 0.689 0.141 -0.855 -0.624 0.643 0.877 RESID 34 (T): -0.059 -0.383 -1.846 0.829 -0.484 -0.819 RESID 35 (V): 2.917 -0.162 -0.522 0.139 0.175 -0.005 RESID 36 (F): 0.593 -0.135 -0.123 1.024 -0.167 -0.005 RESID 37 (E): 0.151 0.142 -0.093 -0.643 0.806 -0.191 RESID 38 (D): -0.988 0.517 -0.372 0.267 0.186 1.394 RESID 39 (P): ----- 0.174 -0.086 -0.750 1.647 ----- RESID 40 (E): -3.986 0.201 0.445 -0.906 2.161 0.547 RESID 41 (L): -1.159 -0.260 0.544 0.599 -0.161 0.340 RESID 42 (S): -3.835 -0.279 1.275 0.855 -0.662 -0.153 RESID 43 (D): -0.718 -0.295 0.058 1.580 1.476 -0.208 RESID 44 (W): -2.605 -0.071 -0.446 1.028 0.238 0.233 RESID 45 (L): -7.246 0.076 0.523 -0.705 -0.275 -1.037 RESID 46 (P): ----- 0.125 -0.479 0.557 0.570 ----- RESID 47 (Y): -2.510 -0.521 -1.992 1.455 0.537 -0.122 RESID 48 (Q): -3.783 -0.145 -2.145 0.238 1.868 -0.204 RESID 49 (D): 1.615 0.019 0.441 -2.147 -0.348 -0.676 RESID 50 (K): 3.972 0.402 -2.321 -0.537 -1.496 0.483 RESID 51 (Y): 2.511 0.300 -0.256 1.182 1.672 -0.574 RESID 52 (V): -2.430 0.420 -0.486 -1.508 1.087 0.076 RESID 53 (L): 0.946 -0.290 0.596 -0.886 -1.378 0.026 RESID 54 (V): 2.197 -0.454 -0.662 0.889 -0.799 -0.130 RESID 55 (V): -0.523 0.151 0.101 -0.837 -1.396 -0.143 RESID 56 (T): -1.160 0.873 -1.199 -1.812 1.101 -0.207 RESID 57 (S): ----- 0.797 ----- -1.576 0.702 -0.705 RESID 58 (T): ----- ----- ----- ----- ----- 0.122 RESID 59 (T): ----- 0.800 ----- -1.245 5.561 0.936 RESID 60 (G): ----- ----- ----- 0.476 ----- ----- RESID 61 (Q): ----- -0.148 0.063 0.454 -0.450 ----- RESID 62 (G): 0.137 ----- -1.014 0.911 ----- -0.232 RESID 63 (D): -0.869 0.307 ----- -0.851 1.459 -0.852 RESID 64 (L): ----- -0.003 ----- 1.014 -0.682 0.247 RESID 65 (P): ----- -0.099 ----- -0.320 -0.111 ----- RESID 66 (D): -0.040 -0.086 ----- 1.009 0.268 -0.090 RESID 67 (S): ----- 0.004 0.333 -0.713 -0.377 ----- RESID 68 (I): -1.457 0.907 -2.221 -1.509 4.870 -0.044 RESID 69 (V): 3.114 0.055 -0.278 -1.089 0.819 -0.633 RESID 70 (P): ----- -0.050 2.278 0.520 -0.538 ----- RESID 71 (L): -0.938 -0.135 -1.922 0.149 -0.302 0.382 RESID 72 (F): -0.249 -0.172 -1.110 0.007 0.859 -0.872 RESID 73 (Q): -0.896 -0.321 -0.818 -0.680 0.021 0.602 RESID 74 (G): -1.070 ----- -0.643 0.409 ----- -0.260 RESID 75 (I): 0.736 -0.315 1.544 0.370 0.539 0.114 RESID 76 (K): 0.636 -0.456 -0.316 0.383 0.435 -0.040 RESID 77 (D): -2.863 -0.084 0.673 0.227 -0.624 0.185 RESID 78 (S): -3.598 0.389 -0.510 -0.125 0.853 0.339 RESID 79 (L): -0.246 0.417 -2.504 -2.282 -3.167 -0.401 RESID 80 (G): 1.744 ----- -0.102 -0.170 ----- -0.775 RESID 81 (F): 2.086 0.407 2.004 -0.266 -1.151 0.642 RESID 82 (Q): 4.895 0.172 -0.975 1.614 2.002 1.924 RESID 83 (P): ----- 0.058 1.467 -0.772 -0.766 ----- RESID 84 (N): 1.904 -0.103 -0.200 -0.126 -1.350 0.793 RESID 85 (L): 2.689 -0.608 -0.280 0.462 -0.869 -0.562 RESID 86 (R): 5.968 0.171 0.240 0.923 -0.479 -0.512 RESID 87 (Y): 0.009 0.978 -0.610 -0.759 3.192 0.662 RESID 88 (G): 1.510 ----- 0.761 0.495 ----- 0.450 RESID 89 (V): -0.398 0.180 -1.201 -0.637 -0.109 -0.835 RESID 90 (I): -0.648 0.051 -0.704 0.574 0.490 -0.005 RESID 91 (A): -0.677 0.031 -1.818 -0.686 1.066 0.397 RESID 92 (L): ----- -0.077 1.145 0.626 -2.764 ----- RESID 93 (G): 2.815 ----- 0.058 -0.470 ----- -0.221 RESID 94 (D): -0.962 -0.370 -0.219 1.460 0.128 -0.314 RESID 95 (S): 5.780 -0.352 0.295 -0.016 -1.312 -0.526 RESID 96 (S): 3.794 -0.073 -0.569 0.109 -0.502 0.812 RESID 97 (Y): 1.072 0.275 -1.116 -1.656 -0.631 -0.075 RESID 98 (V): -5.994 0.329 -0.669 -2.431 1.006 -0.746 RESID 99 (N): 0.819 -0.093 -2.334 -0.674 -2.074 0.344 RESID 100 (F): -1.130 0.288 -0.445 -2.764 1.913 -0.244 RESID 101 (C): ----- -0.645 ----- 4.973 -1.328 1.299 RESID 102 (N): ----- -0.155 ----- 0.336 0.127 -0.200 RESID 103 (G): ----- ----- -0.294 0.040 ----- ----- RESID 104 (G): -3.534 ----- -1.626 1.096 ----- -0.549 RESID 105 (K): -1.825 -0.009 0.483 0.232 -0.441 0.088 RESID 106 (Q): 1.424 -0.034 0.939 0.628 0.666 0.141 RESID 107 (F): 2.344 -0.114 0.760 0.290 0.406 -0.036 RESID 108 (D): -3.378 -0.098 -1.329 0.653 3.068 -0.028 RESID 109 (A): -3.473 -0.007 1.105 0.156 -0.512 0.203 RESID 110 (L): 0.534 0.118 -0.908 -0.070 1.103 -0.193 RESID 111 (L): 0.646 -0.031 0.658 0.706 -2.152 0.470 RESID 112 (Q): 1.530 0.014 3.020 1.238 1.010 0.393 RESID 113 (E): 5.720 0.056 0.451 1.113 -0.123 0.459 RESID 114 (Q): -1.651 0.316 -2.551 -1.378 -4.602 -0.076 RESID 115 (S): -0.190 -0.297 -1.688 2.005 -3.222 0.123 RESID 116 (A): -4.878 0.543 0.405 -1.080 1.129 0.270 RESID 117 (Q): -1.410 -0.048 -1.296 -0.013 -0.631 0.370 RESID 118 (R): 2.764 0.033 1.386 -0.007 -0.963 -0.100 RESID 119 (V): 8.404 -0.100 0.539 0.314 -0.774 1.282 RESID 120 (G): 0.092 ----- -0.839 -1.653 ----- 0.508 RESID 121 (E): -2.601 -0.147 0.547 -0.327 0.321 0.147 RESID 122 (M): 0.683 -0.426 0.127 1.938 1.040 0.294 RESID 123 (L): 6.815 -0.112 -1.032 0.471 -1.920 0.332 RESID 124 (L): 1.180 0.318 0.293 0.482 -1.631 0.145 RESID 125 (I): -0.267 -0.076 -0.437 0.404 -1.078 0.702 RESID 126 (D): -1.001 -0.244 0.404 -0.675 -0.555 0.500 RESID 127 (A): 0.474 -0.399 0.110 -0.021 -0.372 0.708 RESID 128 (S): -0.039 -0.131 -0.489 0.850 -0.241 0.262 RESID 129 (E): -0.409 -0.039 -0.087 -0.536 0.135 -0.289 RESID 130 (N): -1.939 0.029 -1.856 -0.473 -0.111 -0.084 RESID 131 (P): ----- -0.084 0.162 -0.196 0.507 ----- RESID 132 (E): 0.355 0.108 -1.003 0.025 0.330 -0.446 RESID 133 (P): ----- -0.220 -0.676 0.221 0.148 ----- RESID 134 (E): 5.163 0.970 -0.278 -1.805 -1.620 1.834 RESID 135 (T): 1.804 -0.026 0.617 -0.133 0.352 0.105 RESID 136 (E): -2.289 0.046 -0.172 -1.163 1.338 0.008 RESID 137 (S): 0.385 -0.169 -0.983 0.181 -1.595 0.398 RESID 138 (N): 2.238 -0.151 0.299 -0.310 -2.813 0.261 RESID 139 (P): ----- 0.101 1.581 0.295 -0.610 ----- RESID 140 (W): -1.898 -0.056 1.215 0.373 1.241 -0.681 RESID 141 (V): 3.541 0.023 -0.869 -0.957 -0.208 1.021 RESID 142 (E): 0.992 -0.246 0.205 -0.042 -0.079 0.306 RESID 143 (Q): -3.083 0.160 0.033 1.324 0.539 -0.479 RESID 144 (W): 3.736 -0.604 -0.316 2.192 0.240 0.564 RESID 145 (G): -5.134 ----- 1.700 -0.313 ----- 0.126 RESID 146 (T): -2.480 0.217 -0.054 -0.788 0.872 -0.066 RESID 147 (L): 0.176 -0.069 0.430 -1.352 -0.515 -0.059 RESID 148 (L): -1.027 -0.272 -1.079 -0.586 -2.014 -0.470 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 119 Average Difference: -0.148 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 154 Average Difference: -0.020 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 132 Average Difference: 0.149 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 141 Average Difference: -0.031 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 127 Average Difference: -0.014 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 125 Average Difference: -0.068 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.616 -0.387 RESID 2 (A): C 173.315 173.315 175.817 -2.502 RESID 2 (A): CA 51.580 51.580 52.318 -0.738 RESID 2 (A): CB 20.223 20.223 20.556 -0.334 RESID 3 (E): N 121.874 121.874 120.896 0.978 RESID 3 (E): HA 5.274 5.274 5.608 -0.334 RESID 3 (E): C 174.545 174.545 175.309 -0.764 RESID 3 (E): CA 55.850 55.850 55.167 0.683 RESID 3 (E): CB 31.720 31.720 32.934 -1.214 RESID 3 (E): H 8.696 8.696 8.754 -0.058 RESID 4 (I): N 120.672 120.672 124.975 -4.303 RESID 4 (I): HA 5.109 5.109 4.910 0.199 RESID 4 (I): C 175.463 175.463 174.818 0.645 RESID 4 (I): CA 59.833 59.833 60.157 -0.324 RESID 4 (I): CB 43.670 43.670 40.833 2.837 RESID 4 (I): H 8.860 8.860 9.378 -0.518 RESID 5 (G): N 119.310 119.310 114.440 4.870 RESID 5 (G): C 171.260 171.260 172.782 -1.522 RESID 5 (G): CA 43.820 43.820 43.246 0.574 RESID 5 (G): H 8.469 8.469 8.139 0.330 RESID 6 (I): N 126.915 126.915 125.990 0.925 RESID 6 (I): HA 5.190 5.190 5.002 0.188 RESID 6 (I): C 173.901 173.901 174.467 -0.566 RESID 6 (I): CA 60.000 60.000 60.600 -0.600 RESID 6 (I): CB 38.000 38.000 39.762 -1.762 RESID 6 (I): H 9.056 9.056 9.172 -0.116 RESID 7 (F): N 127.354 127.354 127.626 -0.272 RESID 7 (F): HA 4.512 4.512 4.974 -0.462 RESID 7 (F): C 174.230 174.230 174.668 -0.438 RESID 7 (F): CA 58.410 58.410 56.492 1.918 RESID 7 (F): CB 41.728 41.728 40.115 1.613 RESID 7 (F): H 8.960 8.960 9.476 -0.516 RESID 8 (V): HA 5.060 5.060 4.799 0.261 RESID 8 (V): C 175.450 175.450 175.766 -0.316 RESID 8 (V): CA 61.200 61.200 60.736 0.464 RESID 8 (V): CB 34.437 34.437 33.937 0.500 RESID 9 (G): N 115.000 115.000 113.398 1.602 RESID 9 (G): C 173.150 173.150 173.787 -0.637 RESID 9 (G): CA 45.000 45.000 45.546 -0.546 RESID 9 (G): H 9.393 9.393 8.758 0.635 RESID 12 (Y): HA 4.695 4.695 4.263 0.432 RESID 12 (Y): C 176.560 176.560 177.343 -0.783 RESID 12 (Y): CA 57.750 57.750 59.631 -1.881 RESID 12 (Y): CB 38.000 38.000 38.579 -0.579 RESID 13 (G): N 109.870 109.870 115.312 -5.442 RESID 13 (G): C 175.930 175.930 173.930 2.000 RESID 13 (G): CA 46.000 46.000 44.743 1.257 RESID 13 (G): H 8.500 8.500 8.535 -0.035 RESID 17 (L): HA 4.230 4.230 3.908 0.322 RESID 17 (L): C 179.210 179.210 177.916 1.294 RESID 17 (L): CA 58.400 58.400 57.467 0.933 RESID 17 (L): CB 41.300 41.300 39.960 1.340 RESID 18 (V): N 117.231 117.231 120.385 -3.154 RESID 18 (V): HA 3.323 3.323 3.522 -0.199 RESID 18 (V): C 178.460 178.460 177.709 0.751 RESID 18 (V): CA 66.866 66.866 66.158 0.708 RESID 18 (V): CB 31.460 31.460 30.944 0.516 RESID 18 (V): H 7.645 7.645 8.227 -0.582 RESID 19 (A): N 121.820 121.820 121.150 0.670 RESID 19 (A): HA 3.816 3.816 3.915 -0.099 RESID 19 (A): C 178.180 178.180 179.645 -1.465 RESID 19 (A): CA 55.576 55.576 55.294 0.282 RESID 19 (A): CB 20.000 20.000 18.182 1.818 RESID 19 (A): H 8.010 8.010 8.283 -0.273 RESID 20 (E): N 118.960 118.960 118.282 0.678 RESID 20 (E): HA 4.016 4.016 3.987 0.029 RESID 20 (E): C 180.950 180.950 179.363 1.587 RESID 20 (E): CA 59.666 59.666 59.117 0.549 RESID 20 (E): CB 29.300 29.300 29.345 -0.045 RESID 20 (E): H 8.700 8.700 8.048 0.652 RESID 21 (E): N 121.371 121.371 119.384 1.987 RESID 21 (E): HA 4.044 4.044 4.080 -0.036 RESID 21 (E): C 179.419 179.419 178.740 0.679 RESID 21 (E): CA 59.310 59.310 59.125 0.185 RESID 21 (E): CB 29.561 29.561 29.266 0.295 RESID 21 (E): H 8.632 8.632 7.675 0.957 RESID 22 (A): N 121.329 121.329 123.054 -1.725 RESID 22 (A): HA 4.058 4.058 4.040 0.018 RESID 22 (A): C 178.823 178.823 179.356 -0.533 RESID 22 (A): CA 54.677 54.677 55.638 -0.961 RESID 22 (A): CB 17.643 17.643 18.057 -0.414 RESID 22 (A): H 8.182 8.182 8.633 -0.451 RESID 23 (E): N 119.035 119.035 119.536 -0.501 RESID 23 (E): HA 3.404 3.404 4.028 -0.624 RESID 23 (E): C 178.375 178.375 178.622 -0.247 RESID 23 (E): CA 60.308 60.308 59.753 0.555 RESID 23 (E): CB 28.930 28.930 29.521 -0.591 RESID 23 (E): H 8.387 8.387 8.370 0.017 RESID 24 (A): N 122.207 122.207 122.502 -0.295 RESID 24 (A): HA 4.030 4.030 4.100 -0.070 RESID 24 (A): C 181.132 181.132 179.917 1.215 RESID 24 (A): CA 55.487 55.487 55.093 0.394 RESID 24 (A): CB 18.000 18.000 18.610 -0.610 RESID 24 (A): H 7.535 7.535 8.022 -0.487 RESID 25 (I): N 121.059 121.059 119.959 1.100 RESID 25 (I): HA 3.664 3.664 3.704 -0.040 RESID 25 (I): C 178.419 178.419 177.916 0.503 RESID 25 (I): CA 65.108 65.108 66.046 -0.938 RESID 25 (I): CB 38.963 38.963 38.112 0.851 RESID 25 (I): H 7.800 7.800 8.581 -0.781 RESID 26 (L): N 119.307 119.307 120.518 -1.211 RESID 26 (L): HA 4.176 4.176 4.217 -0.041 RESID 26 (L): C 179.863 179.863 179.754 0.109 RESID 26 (L): CA 57.946 57.946 58.194 -0.248 RESID 26 (L): CB 41.140 41.140 41.416 -0.276 RESID 26 (L): H 8.509 8.509 8.562 -0.053 RESID 27 (T): N 117.830 117.830 116.239 1.591 RESID 27 (T): HA 4.524 4.524 4.395 0.129 RESID 27 (T): C 179.027 179.027 176.357 2.670 RESID 27 (T): CA 66.000 66.000 66.591 -0.591 RESID 27 (T): CB 68.600 68.600 68.504 0.096 RESID 27 (T): H 8.796 8.796 8.529 0.267 RESID 28 (A): N 126.313 126.313 122.813 3.500 RESID 28 (A): HA 4.205 4.205 4.160 0.045 RESID 28 (A): C 179.360 179.360 179.533 -0.173 RESID 28 (A): CA 55.000 55.000 54.419 0.581 RESID 28 (A): CB 17.650 17.650 18.217 -0.567 RESID 28 (A): H 7.832 7.832 7.963 -0.131 RESID 29 (Q): N 115.527 115.527 116.827 -1.300 RESID 29 (Q): HA 4.127 4.127 4.086 0.041 RESID 29 (Q): C 176.547 176.547 176.984 -0.437 RESID 29 (Q): CA 56.563 56.563 57.136 -0.573 RESID 29 (Q): CB 29.410 29.410 29.575 -0.165 RESID 29 (Q): H 7.353 7.353 8.170 -0.817 RESID 30 (G): N 105.961 105.961 105.903 0.058 RESID 30 (G): C 174.785 174.785 173.471 1.314 RESID 30 (G): CA 44.500 44.500 44.568 -0.068 RESID 30 (G): H 7.923 7.923 7.711 0.212 RESID 31 (H): N 119.471 119.471 116.974 2.497 RESID 31 (H): HA 4.835 4.835 4.829 0.006 RESID 31 (H): C 174.665 174.665 173.917 0.748 RESID 31 (H): CA 55.842 55.842 54.935 0.907 RESID 31 (H): CB 32.000 32.000 31.886 0.114 RESID 31 (H): H 7.558 7.558 8.119 -0.561 RESID 32 (K): N 121.854 121.854 121.395 0.459 RESID 32 (K): HA 4.723 4.723 4.501 0.222 RESID 32 (K): C 174.466 174.466 174.449 0.017 RESID 32 (K): CA 54.865 54.865 54.934 -0.069 RESID 32 (K): CB 32.960 32.960 32.622 0.338 RESID 32 (K): H 8.665 8.665 8.822 -0.157 RESID 33 (A): N 130.188 130.188 129.548 0.640 RESID 33 (A): HA 5.818 5.818 5.651 0.167 RESID 33 (A): C 175.567 175.567 176.217 -0.650 RESID 33 (A): CA 49.976 49.976 50.659 -0.683 RESID 33 (A): CB 22.297 22.297 22.062 0.235 RESID 33 (A): H 8.837 8.837 8.015 0.822 RESID 34 (T): N 117.164 117.164 116.624 0.540 RESID 34 (T): HA 4.359 4.359 4.647 -0.288 RESID 34 (T): C 171.315 171.315 172.957 -1.642 RESID 34 (T): CA 61.840 61.840 61.108 0.732 RESID 34 (T): CB 71.800 71.800 72.471 -0.671 RESID 34 (T): H 7.826 7.826 8.705 -0.879 RESID 35 (V): N 126.650 126.650 122.793 3.857 RESID 35 (V): HA 4.183 4.183 4.540 -0.357 RESID 35 (V): C 174.675 174.675 175.099 -0.424 RESID 35 (V): CA 61.928 61.928 61.714 0.214 RESID 35 (V): CB 32.650 32.650 33.054 -0.404 RESID 35 (V): H 8.496 8.496 8.327 0.169 RESID 36 (F): N 127.630 127.630 125.781 1.849 RESID 36 (F): HA 4.551 4.551 4.694 -0.143 RESID 36 (F): C 174.347 174.347 175.257 -0.910 RESID 36 (F): CA 57.482 57.482 57.038 0.443 RESID 36 (F): CB 40.165 40.165 40.395 -0.230 RESID 36 (F): H 9.164 9.164 9.193 -0.029 RESID 37 (E): N 123.516 123.516 122.355 1.161 RESID 37 (E): HA 4.470 4.470 4.363 0.107 RESID 37 (E): C 175.954 175.954 174.890 1.064 RESID 37 (E): CA 55.719 55.719 57.094 -1.375 RESID 37 (E): CB 31.460 31.460 31.081 0.379 RESID 37 (E): H 8.455 8.455 8.783 -0.328 RESID 38 (D): N 120.395 120.395 118.690 1.705 RESID 38 (D): HA 4.833 4.833 5.006 -0.173 RESID 38 (D): C 173.920 173.920 173.968 -0.048 RESID 38 (D): CA 54.477 54.477 51.572 2.905 RESID 38 (D): CB 40.604 40.604 41.885 -1.281 RESID 38 (D): H 9.602 9.602 8.064 1.538 RESID 39 (P): HA 4.680 4.680 4.727 -0.047 RESID 39 (P): C 176.274 176.274 176.596 -0.322 RESID 39 (P): CA 62.984 62.984 62.983 0.001 RESID 39 (P): CB 34.400 34.400 32.800 1.600 RESID 40 (E): N 119.026 119.026 123.772 -4.746 RESID 40 (E): HA 4.728 4.728 4.534 0.194 RESID 40 (E): C 177.827 177.827 177.215 0.612 RESID 40 (E): CA 53.970 53.970 55.092 -1.122 RESID 40 (E): CB 33.400 33.400 31.637 1.764 RESID 40 (E): H 9.178 9.178 8.636 0.542 RESID 41 (L): N 123.708 123.708 125.050 -1.342 RESID 41 (L): HA 3.894 3.894 4.202 -0.308 RESID 41 (L): C 178.730 178.730 178.247 0.483 RESID 41 (L): CA 58.407 58.407 57.874 0.533 RESID 41 (L): CB 41.653 41.653 41.821 -0.168 RESID 41 (L): H 9.160 9.160 8.863 0.297 RESID 42 (S): N 110.500 110.500 114.363 -3.863 RESID 42 (S): HA 4.010 4.010 4.309 -0.299 RESID 42 (S): C 176.300 176.300 175.044 1.256 RESID 42 (S): CA 61.600 61.600 60.777 0.823 RESID 42 (S): CB 62.140 62.140 62.798 -0.658 RESID 42 (S): H 8.415 8.415 8.596 -0.181 RESID 43 (D): N 119.770 119.770 120.801 -1.031 RESID 43 (D): HA 4.457 4.457 4.762 -0.305 RESID 43 (D): C 176.150 176.150 176.303 -0.153 RESID 43 (D): CA 56.750 56.750 55.348 1.402 RESID 43 (D): CB 42.700 42.700 41.133 1.567 RESID 43 (D): H 7.690 7.690 8.000 -0.310 RESID 44 (W): N 118.500 118.500 121.244 -2.744 RESID 44 (W): HA 4.210 4.210 4.451 -0.241 RESID 44 (W): C 177.150 177.150 177.721 -0.571 RESID 44 (W): CA 59.387 59.387 58.542 0.845 RESID 44 (W): CB 30.310 30.310 29.977 0.333 RESID 44 (W): H 7.464 7.464 7.292 0.172 RESID 45 (L): N 114.100 114.100 121.191 -7.091 RESID 45 (L): HA 4.175 4.175 4.052 0.123 RESID 45 (L): C 176.300 176.300 175.840 0.460 RESID 45 (L): CA 59.560 59.560 60.435 -0.875 RESID 45 (L): CB 39.220 39.220 39.370 -0.150 RESID 45 (L): H 7.550 7.550 8.611 -1.061 RESID 46 (P): HA 4.380 4.380 4.252 0.128 RESID 46 (P): C 176.799 176.799 177.216 -0.417 RESID 46 (P): CA 65.287 65.287 64.504 0.783 RESID 46 (P): CB 31.600 31.600 30.924 0.676 RESID 47 (Y): N 113.790 113.790 118.054 -4.264 RESID 47 (Y): HA 4.120 4.120 4.637 -0.517 RESID 47 (Y): C 175.730 175.730 178.199 -2.469 RESID 47 (Y): CA 59.200 59.200 57.209 1.991 RESID 47 (Y): CB 38.016 38.016 37.484 0.532 RESID 47 (Y): H 8.291 8.291 8.296 -0.005 RESID 48 (Q): N 116.524 116.524 120.411 -3.887 RESID 48 (Q): HA 3.885 3.885 3.952 -0.067 RESID 48 (Q): C 174.381 174.381 176.176 -1.795 RESID 48 (Q): CA 59.826 59.826 59.849 -0.023 RESID 48 (Q): CB 31.000 31.000 28.790 2.210 RESID 48 (Q): H 7.300 7.300 7.453 -0.153 RESID 49 (D): N 114.657 114.657 113.848 0.809 RESID 49 (D): HA 4.687 4.687 4.624 0.063 RESID 49 (D): C 176.307 176.307 175.607 0.700 RESID 49 (D): CA 51.735 51.735 53.673 -1.938 RESID 49 (D): CB 40.200 40.200 41.056 -0.856 RESID 49 (D): H 7.854 7.854 8.379 -0.525 RESID 50 (K): N 123.514 123.514 119.465 4.049 RESID 50 (K): HA 4.590 4.590 4.191 0.399 RESID 50 (K): C 172.964 172.964 175.478 -2.514 RESID 50 (K): CA 54.693 54.693 55.712 -1.019 RESID 50 (K): CB 33.355 33.355 34.413 -1.058 RESID 50 (K): H 7.833 7.833 7.302 0.531 RESID 51 (Y): N 118.375 118.375 115.789 2.586 RESID 51 (Y): HA 6.055 6.055 5.662 0.393 RESID 51 (Y): C 175.875 175.875 176.124 -0.249 RESID 51 (Y): CA 56.421 56.421 56.886 -0.465 RESID 51 (Y): CB 42.477 42.477 41.108 1.369 RESID 51 (Y): H 7.745 7.745 8.327 -0.582 RESID 52 (V): N 112.527 112.527 116.532 -4.005 RESID 52 (V): HA 5.500 5.500 4.856 0.644 RESID 52 (V): C 173.910 173.910 174.110 -0.200 RESID 52 (V): CA 58.696 58.696 61.013 -2.317 RESID 52 (V): CB 36.492 36.492 34.633 1.859 RESID 52 (V): H 8.673 8.673 8.522 0.151 RESID 53 (L): N 124.294 124.294 126.466 -2.172 RESID 53 (L): HA 4.900 4.900 5.168 -0.268 RESID 53 (L): C 175.070 175.070 174.699 0.371 RESID 53 (L): CA 52.566 52.566 53.397 -0.831 RESID 53 (L): CB 45.230 45.230 46.040 -0.810 RESID 53 (L): H 9.137 9.137 9.193 -0.056 RESID 54 (V): N 127.850 127.850 127.135 0.715 RESID 54 (V): HA 4.510 4.510 4.638 -0.128 RESID 54 (V): C 174.030 174.030 174.477 -0.447 RESID 54 (V): CA 61.825 61.825 61.361 0.464 RESID 54 (V): CB 32.691 32.691 32.528 0.163 RESID 54 (V): H 8.619 8.619 8.999 -0.380 RESID 55 (V): N 127.181 127.181 127.270 -0.089 RESID 55 (V): HA 5.085 5.085 5.007 0.078 RESID 55 (V): C 174.942 174.942 174.772 0.170 RESID 55 (V): CA 60.069 60.069 60.579 -0.510 RESID 55 (V): CB 33.222 33.222 33.247 -0.025 RESID 55 (V): H 8.578 8.578 8.691 -0.113 RESID 56 (T): N 117.420 117.420 122.395 -4.975 RESID 56 (T): HA 5.590 5.590 4.507 1.083 RESID 56 (T): C 172.640 172.640 172.537 0.103 RESID 56 (T): CA 59.359 59.359 60.484 -1.125 RESID 56 (T): CB 70.715 70.715 70.467 0.248 RESID 56 (T): H 8.710 8.710 8.898 -0.188 RESID 57 (S): HA 5.250 5.250 4.955 0.295 RESID 57 (S): CA 57.730 57.730 59.006 -1.276 RESID 57 (S): CB 64.500 64.500 63.942 0.558 RESID 57 (S): H 8.075 8.075 8.555 -0.480 RESID 58 (T): H 7.900 7.900 8.681 -0.781 RESID 59 (T): HA 4.900 4.900 3.677 1.223 RESID 59 (T): CA 61.200 61.200 64.262 -3.062 RESID 59 (T): CB 73.400 73.400 68.061 5.339 RESID 59 (T): H 9.230 9.230 8.748 0.482 RESID 60 (G): CA 46.500 46.500 45.576 0.924 RESID 61 (Q): HA 4.406 4.406 4.154 0.252 RESID 61 (Q): C 175.950 175.950 176.264 -0.314 RESID 61 (Q): CA 55.350 55.350 57.197 -1.847 RESID 61 (Q): CB 29.160 29.160 29.568 -0.408 RESID 62 (G): N 108.420 108.420 106.335 2.085 RESID 62 (G): C 173.134 173.134 172.859 0.275 RESID 62 (G): CA 45.784 45.784 44.619 1.165 RESID 62 (G): H 8.073 8.073 7.607 0.466 RESID 63 (D): N 118.400 118.400 120.989 -2.589 RESID 63 (D): HA 4.780 4.780 4.778 0.002 RESID 63 (D): CA 53.296 53.296 52.753 0.543 RESID 63 (D): CB 42.740 42.740 42.800 -0.060 RESID 63 (D): H 7.248 7.248 7.818 -0.570 RESID 64 (L): HA 4.400 4.400 4.591 -0.191 RESID 64 (L): CA 53.150 53.150 51.790 1.360 RESID 64 (L): CB 41.687 41.687 42.562 -0.875 RESID 64 (L): H 8.445 8.445 8.094 0.351 RESID 65 (P): HA 4.293 4.293 4.461 -0.168 RESID 65 (P): CA 62.344 62.344 62.252 0.093 RESID 65 (P): CB 32.480 32.480 32.683 -0.203 RESID 66 (D): N 121.200 121.200 121.940 -0.740 RESID 66 (D): HA 4.260 4.260 4.376 -0.116 RESID 66 (D): CA 57.630 57.630 56.494 1.136 RESID 66 (D): CB 40.800 40.800 40.924 -0.124 RESID 66 (D): H 8.605 8.605 8.773 -0.168 RESID 67 (S): HA 4.292 4.292 4.442 -0.150 RESID 67 (S): C 175.650 175.650 174.895 0.755 RESID 67 (S): CA 60.500 60.500 60.359 0.140 RESID 67 (S): CB 63.530 63.530 63.628 -0.098 RESID 68 (I): N 120.550 120.550 120.121 0.429 RESID 68 (I): HA 5.110 5.110 4.411 0.699 RESID 68 (I): C 174.713 174.713 176.363 -1.650 RESID 68 (I): CA 60.400 60.400 60.892 -0.492 RESID 68 (I): CB 43.240 43.240 39.297 3.943 RESID 68 (I): H 7.870 7.870 7.738 0.132 RESID 69 (V): N 125.740 125.740 123.125 2.615 RESID 69 (V): HA 3.745 3.745 3.733 0.012 RESID 69 (V): C 174.500 174.500 175.111 -0.611 RESID 69 (V): CA 68.550 68.550 69.182 -0.632 RESID 69 (V): CB 30.130 30.130 28.774 1.356 RESID 69 (V): H 7.428 7.428 8.024 -0.596 RESID 70 (P): HA 4.292 4.292 4.383 -0.091 RESID 70 (P): C 180.820 180.820 178.767 2.053 RESID 70 (P): CA 66.470 66.470 65.986 0.484 RESID 70 (P): CB 30.657 30.657 31.261 -0.604 RESID 71 (L): N 119.467 119.467 120.009 -0.542 RESID 71 (L): HA 3.845 3.845 4.025 -0.180 RESID 71 (L): C 176.489 176.489 178.395 -1.906 RESID 71 (L): CA 58.207 58.207 57.869 0.338 RESID 71 (L): CB 41.486 41.486 41.762 -0.276 RESID 71 (L): H 7.918 7.918 7.621 0.297 RESID 72 (F): N 119.361 119.361 120.023 -0.662 RESID 72 (F): HA 3.145 3.145 3.322 -0.177 RESID 72 (F): C 175.968 175.968 176.861 -0.893 RESID 72 (F): CA 61.821 61.821 61.963 -0.142 RESID 72 (F): CB 39.547 39.547 38.666 0.881 RESID 72 (F): H 7.903 7.903 8.733 -0.830 RESID 73 (Q): N 116.100 116.100 116.804 -0.704 RESID 73 (Q): HA 3.527 3.527 3.771 -0.244 RESID 73 (Q): C 177.871 177.871 178.551 -0.680 RESID 73 (Q): CA 58.140 58.140 58.964 -0.824 RESID 73 (Q): CB 28.147 28.147 28.496 -0.349 RESID 73 (Q): H 9.042 9.042 8.389 0.653 RESID 74 (G): N 107.110 107.110 108.535 -1.425 RESID 74 (G): C 175.894 175.894 176.164 -0.270 RESID 74 (G): CA 47.280 47.280 46.915 0.365 RESID 74 (G): H 8.045 8.045 8.263 -0.218 RESID 75 (I): N 123.629 123.629 122.754 0.875 RESID 75 (I): HA 3.050 3.050 3.338 -0.288 RESID 75 (I): C 178.622 178.622 177.097 1.525 RESID 75 (I): CA 65.257 65.257 64.855 0.403 RESID 75 (I): CB 37.968 37.968 37.422 0.546 RESID 75 (I): H 8.174 8.174 8.144 0.030 RESID 76 (K): N 119.363 119.363 118.530 0.833 RESID 76 (K): HA 3.305 3.305 3.752 -0.447 RESID 76 (K): C 177.909 177.909 178.257 -0.348 RESID 76 (K): CA 59.705 59.705 59.281 0.425 RESID 76 (K): CB 32.350 32.350 31.904 0.446 RESID 76 (K): H 7.600 7.600 7.423 0.177 RESID 77 (D): N 115.190 115.190 118.008 -2.818 RESID 77 (D): HA 4.482 4.482 4.549 -0.067 RESID 77 (D): C 178.825 178.825 178.271 0.554 RESID 77 (D): CA 56.280 56.280 56.191 0.090 RESID 77 (D): CB 41.190 41.190 41.816 -0.626 RESID 77 (D): H 8.482 8.482 8.300 0.182 RESID 78 (S): N 112.576 112.576 116.108 -3.532 RESID 78 (S): HA 4.728 4.728 4.392 0.336 RESID 78 (S): C 174.556 174.556 174.945 -0.389 RESID 78 (S): CA 60.045 60.045 60.507 -0.462 RESID 78 (S): CB 64.643 64.643 63.895 0.748 RESID 78 (S): H 8.273 8.273 7.991 0.282 RESID 79 (L): N 120.833 120.833 120.820 0.013 RESID 79 (L): HA 4.815 4.815 4.413 0.402 RESID 79 (L): C 176.251 176.251 178.753 -2.502 RESID 79 (L): CA 53.960 53.960 56.387 -2.427 RESID 79 (L): CB 39.196 39.196 42.025 -2.829 RESID 79 (L): H 7.025 7.025 7.588 -0.563 RESID 80 (G): N 108.861 108.861 106.758 2.103 RESID 80 (G): C 173.623 173.623 173.523 0.100 RESID 80 (G): CA 46.229 46.229 46.384 -0.155 RESID 80 (G): H 7.499 7.499 8.105 -0.606 RESID 81 (F): N 121.441 121.441 119.902 1.539 RESID 81 (F): HA 5.060 5.060 4.731 0.329 RESID 81 (F): C 174.411 174.411 172.532 1.879 RESID 81 (F): CA 57.211 57.211 56.924 0.287 RESID 81 (F): CB 40.620 40.620 41.970 -1.350 RESID 81 (F): H 8.018 8.018 7.541 0.477 RESID 82 (Q): N 126.480 126.480 122.130 4.350 RESID 82 (Q): HA 4.890 4.890 4.741 0.149 RESID 82 (Q): C 172.700 172.700 173.826 -1.126 RESID 82 (Q): CA 54.177 54.177 52.049 2.128 RESID 82 (Q): CB 32.600 32.600 30.452 2.148 RESID 82 (Q): H 9.588 9.588 7.717 1.871 RESID 83 (P): HA 4.373 4.373 4.180 0.193 RESID 83 (P): C 178.163 178.163 176.635 1.528 RESID 83 (P): CA 63.691 63.691 64.742 -1.051 RESID 83 (P): CB 31.865 31.865 32.292 -0.427 RESID 84 (N): N 116.900 116.900 114.122 2.778 RESID 84 (N): HA 4.769 4.769 4.875 -0.106 RESID 84 (N): C 173.332 173.332 173.476 -0.144 RESID 84 (N): CA 52.560 52.560 52.660 -0.100 RESID 84 (N): CB 39.260 39.260 40.148 -0.888 RESID 84 (N): H 8.578 8.578 8.120 0.458 RESID 85 (L): N 124.380 124.380 122.662 1.718 RESID 85 (L): HA 4.046 4.046 4.346 -0.300 RESID 85 (L): C 175.880 175.880 175.851 0.029 RESID 85 (L): CA 55.842 55.842 55.118 0.724 RESID 85 (L): CB 42.300 42.300 43.147 -0.847 RESID 85 (L): H 7.240 7.240 7.650 -0.410 RESID 86 (R): N 128.715 128.715 124.383 4.332 RESID 86 (R): HA 5.794 5.794 5.792 0.002 RESID 86 (R): C 175.554 175.554 175.763 -0.209 RESID 86 (R): CA 54.442 54.442 53.062 1.380 RESID 86 (R): CB 32.873 32.873 33.543 -0.670 RESID 86 (R): H 7.732 7.732 8.017 -0.285 RESID 87 (Y): N 117.420 117.420 117.816 -0.396 RESID 87 (Y): HA 6.765 6.765 5.825 0.940 RESID 87 (Y): C 172.931 172.931 173.557 -0.626 RESID 87 (Y): CA 55.261 55.261 56.238 -0.977 RESID 87 (Y): CB 44.938 44.938 41.543 3.395 RESID 87 (Y): H 8.783 8.783 7.912 0.871 RESID 88 (G): N 107.765 107.765 105.233 2.532 RESID 88 (G): C 172.621 172.621 171.674 0.947 RESID 88 (G): CA 43.861 43.861 43.482 0.379 RESID 88 (G): H 8.905 8.905 8.900 0.005 RESID 89 (V): N 118.180 118.180 118.860 -0.680 RESID 89 (V): HA 5.001 5.001 4.963 0.038 RESID 89 (V): C 172.939 172.939 173.918 -0.979 RESID 89 (V): CA 60.999 60.999 60.864 0.135 RESID 89 (V): CB 36.398 36.398 36.161 0.237 RESID 89 (V): H 7.499 7.499 8.411 -0.912 RESID 90 (I): N 125.000 125.000 124.690 0.310 RESID 90 (I): HA 4.127 4.127 4.462 -0.335 RESID 90 (I): C 173.099 173.099 173.888 -0.789 RESID 90 (I): CA 60.488 60.488 60.272 0.216 RESID 90 (I): CB 40.398 40.398 40.111 0.287 RESID 90 (I): H 8.810 8.810 8.983 -0.173 RESID 91 (A): N 129.036 129.036 129.831 -0.795 RESID 91 (A): HA 5.326 5.326 5.486 -0.160 RESID 91 (A): C 174.000 174.000 175.963 -1.963 RESID 91 (A): CA 49.000 49.000 49.704 -0.704 RESID 91 (A): CB 22.100 22.100 21.201 0.899 RESID 91 (A): H 9.253 9.253 9.021 0.232 RESID 92 (L): HA 4.931 4.931 4.992 -0.061 RESID 92 (L): C 177.366 177.366 176.196 1.170 RESID 92 (L): CA 54.917 54.917 54.306 0.611 RESID 92 (L): CB 43.400 43.400 46.240 -2.840 RESID 93 (G): N 110.663 110.663 107.699 2.964 RESID 93 (G): C 172.029 172.029 171.699 0.330 RESID 93 (G): CA 45.730 45.730 45.944 -0.214 RESID 93 (G): H 8.687 8.687 8.866 -0.179 RESID 94 (D): N 119.304 119.304 120.610 -1.306 RESID 94 (D): HA 5.260 5.260 5.339 -0.079 RESID 94 (D): C 176.978 176.978 177.776 -0.798 RESID 94 (D): CA 53.607 53.607 51.997 1.610 RESID 94 (D): CB 43.000 43.000 42.007 0.993 RESID 94 (D): H 8.129 8.129 8.617 -0.488 RESID 95 (S): N 123.897 123.897 121.899 1.998 RESID 95 (S): HA 3.895 3.895 4.393 -0.498 RESID 95 (S): C 175.243 175.243 175.299 -0.056 RESID 95 (S): CA 60.183 60.183 59.936 0.247 RESID 95 (S): CB 61.700 61.700 62.436 -0.736 RESID 95 (S): H 8.878 8.878 8.603 0.275 RESID 96 (S): N 119.248 119.248 117.252 1.996 RESID 96 (S): HA 4.209 4.209 4.241 -0.032 RESID 96 (S): C 173.900 173.900 174.560 -0.660 RESID 96 (S): CA 60.197 60.197 60.509 -0.312 RESID 96 (S): CB 63.000 63.000 63.456 -0.456 RESID 96 (S): H 9.124 9.124 8.424 0.700 RESID 97 (Y): N 120.889 120.889 119.885 1.004 RESID 97 (Y): HA 4.888 4.888 4.475 0.413 RESID 97 (Y): C 175.972 175.972 177.042 -1.070 RESID 97 (Y): CA 55.750 55.750 58.311 -2.561 RESID 97 (Y): CB 39.820 39.820 39.248 0.572 RESID 97 (Y): H 7.664 7.664 7.775 -0.111 RESID 98 (V): N 116.952 116.952 119.154 -2.202 RESID 98 (V): HA 4.060 4.060 3.827 0.233 RESID 98 (V): C 175.969 175.969 176.860 -0.891 RESID 98 (V): CA 62.840 62.840 65.040 -2.200 RESID 98 (V): CB 32.600 32.600 31.989 0.611 RESID 98 (V): H 7.970 7.970 8.443 -0.473 RESID 99 (N): N 118.156 118.156 120.287 -2.131 RESID 99 (N): HA 4.511 4.511 4.834 -0.323 RESID 99 (N): C 174.329 174.329 174.806 -0.477 RESID 99 (N): CA 53.031 53.031 53.056 -0.025 RESID 99 (N): CB 37.238 37.238 37.639 -0.401 RESID 99 (N): H 8.296 8.296 7.934 0.362 RESID 100 (F): N 118.649 118.649 123.874 -5.225 RESID 100 (F): HA 4.415 4.415 4.411 0.004 RESID 100 (F): C 174.400 174.400 175.997 -1.597 RESID 100 (F): CA 58.190 58.190 61.713 -3.523 RESID 100 (F): CB 39.679 39.679 39.807 -0.128 RESID 100 (F): H 7.855 7.855 7.970 -0.115 RESID 101 (C): HA 3.585 3.585 4.427 -0.842 RESID 101 (C): CA 62.740 62.740 57.812 4.928 RESID 101 (C): CB 26.000 26.000 26.549 -0.549 RESID 101 (C): H 9.240 9.240 8.071 1.169 RESID 102 (N): HA 4.220 4.220 4.480 -0.260 RESID 102 (N): CA 57.200 57.200 55.895 1.305 RESID 102 (N): CB 38.600 38.600 38.165 0.435 RESID 102 (N): H 8.300 8.300 8.597 -0.297 RESID 103 (G): C 175.690 175.690 175.796 -0.106 RESID 103 (G): CA 47.350 47.350 46.727 0.623 RESID 104 (G): N 106.150 106.150 110.118 -3.968 RESID 104 (G): C 174.570 174.570 176.250 -1.680 RESID 104 (G): CA 47.350 47.350 46.730 0.620 RESID 104 (G): H 7.108 7.108 7.872 -0.764 RESID 105 (K): N 120.732 120.732 121.993 -1.261 RESID 105 (K): HA 3.937 3.937 3.993 -0.056 RESID 105 (K): C 179.706 179.706 179.050 0.656 RESID 105 (K): CA 60.308 60.308 59.879 0.429 RESID 105 (K): CB 31.797 31.797 32.320 -0.523 RESID 105 (K): H 7.708 7.708 8.023 -0.315 RESID 106 (Q): N 119.087 119.087 118.856 0.231 RESID 106 (Q): HA 4.142 4.142 4.114 0.028 RESID 106 (Q): C 179.418 179.418 178.427 0.991 RESID 106 (Q): CA 58.875 58.875 59.070 -0.195 RESID 106 (Q): CB 28.759 28.759 28.587 0.173 RESID 106 (Q): H 8.738 8.738 8.310 0.428 RESID 107 (F): N 123.088 123.088 120.612 2.476 RESID 107 (F): HA 4.250 4.250 4.395 -0.145 RESID 107 (F): C 178.403 178.403 177.510 0.893 RESID 107 (F): CA 62.185 62.185 61.674 0.511 RESID 107 (F): CB 39.451 39.451 39.072 0.380 RESID 107 (F): H 7.922 7.922 8.385 -0.463 RESID 108 (D): N 117.118 117.118 120.371 -3.253 RESID 108 (D): HA 4.374 4.374 4.544 -0.170 RESID 108 (D): C 176.973 176.973 178.339 -1.366 RESID 108 (D): CA 58.429 58.429 57.405 1.024 RESID 108 (D): CB 44.123 44.123 40.906 3.217 RESID 108 (D): H 8.305 8.305 8.150 0.155 RESID 109 (A): N 118.590 118.590 122.190 -3.600 RESID 109 (A): HA 4.050 4.050 4.062 -0.012 RESID 109 (A): C 180.430 180.430 179.392 1.038 RESID 109 (A): CA 55.196 55.196 55.026 0.170 RESID 109 (A): CB 18.107 18.107 18.580 -0.473 RESID 109 (A): H 8.332 8.332 8.176 0.156 RESID 110 (L): N 120.402 120.402 119.527 0.875 RESID 110 (L): HA 4.085 4.085 3.843 0.242 RESID 110 (L): C 177.801 177.801 178.653 -0.852 RESID 110 (L): CA 57.640 57.640 57.696 -0.056 RESID 110 (L): CB 41.756 41.756 40.721 1.035 RESID 110 (L): H 7.868 7.868 8.102 -0.234 RESID 111 (L): N 116.945 116.945 117.222 -0.277 RESID 111 (L): HA 3.718 3.718 4.037 -0.319 RESID 111 (L): C 179.838 179.838 179.674 0.164 RESID 111 (L): CA 57.965 57.965 56.971 0.994 RESID 111 (L): CB 38.860 38.860 41.269 -2.409 RESID 111 (L): H 7.704 7.704 7.343 0.361 RESID 112 (Q): N 118.484 118.484 116.950 1.534 RESID 112 (Q): HA 4.141 4.141 4.142 -0.001 RESID 112 (Q): C 181.218 181.218 178.160 3.058 RESID 112 (Q): CA 58.966 58.966 57.759 1.207 RESID 112 (Q): CB 29.260 29.260 28.287 0.973 RESID 112 (Q): H 8.441 8.441 8.006 0.435 RESID 113 (E): N 122.905 122.905 117.091 5.814 RESID 113 (E): HA 4.181 4.181 4.137 0.044 RESID 113 (E): C 178.001 178.001 177.554 0.447 RESID 113 (E): CA 58.985 58.985 57.887 1.098 RESID 113 (E): CB 29.270 29.270 29.424 -0.154 RESID 113 (E): H 8.305 8.305 7.826 0.479 RESID 114 (Q): N 117.332 117.332 118.891 -1.559 RESID 114 (Q): HA 4.595 4.595 4.305 0.290 RESID 114 (Q): C 174.538 174.538 177.054 -2.516 RESID 114 (Q): CA 56.417 56.417 57.732 -1.315 RESID 114 (Q): CB 25.830 25.830 30.490 -4.660 RESID 114 (Q): H 7.520 7.520 7.612 -0.092 RESID 115 (S): N 109.100 109.100 110.229 -1.129 RESID 115 (S): HA 4.200 4.200 4.499 -0.299 RESID 115 (S): C 172.302 172.302 174.127 -1.825 RESID 115 (S): CA 60.400 60.400 58.411 1.989 RESID 115 (S): CB 61.325 61.325 64.672 -3.348 RESID 115 (S): H 7.950 7.950 7.764 0.186 RESID 116 (A): N 121.059 121.059 125.690 -4.631 RESID 116 (A): HA 4.794 4.794 4.273 0.521 RESID 116 (A): C 176.774 176.774 176.345 0.429 RESID 116 (A): CA 51.690 51.690 52.723 -1.033 RESID 116 (A): CB 21.365 21.365 20.473 0.892 RESID 116 (A): H 7.813 7.813 7.580 0.233 RESID 117 (Q): N 118.000 118.000 118.829 -0.829 RESID 117 (Q): HA 4.618 4.618 4.733 -0.115 RESID 117 (Q): C 173.769 173.769 174.842 -1.073 RESID 117 (Q): CA 54.556 54.556 54.684 -0.128 RESID 117 (Q): CB 30.735 30.735 31.937 -1.202 RESID 117 (Q): H 8.591 8.591 8.404 0.187 RESID 118 (R): N 127.947 127.947 125.340 2.607 RESID 118 (R): HA 3.308 3.308 3.140 0.168 RESID 118 (R): C 176.758 176.758 175.984 0.774 RESID 118 (R): CA 56.186 56.186 56.539 -0.353 RESID 118 (R): CB 30.310 30.310 31.024 -0.714 RESID 118 (R): H 8.659 8.659 8.854 -0.195 RESID 119 (V): N 131.939 131.939 123.967 7.972 RESID 119 (V): HA 4.113 4.113 4.077 0.036 RESID 119 (V): C 176.775 176.775 175.838 0.937 RESID 119 (V): CA 62.174 62.174 61.866 0.308 RESID 119 (V): CB 32.394 32.394 32.825 -0.431 RESID 119 (V): H 9.520 9.520 8.325 1.195 RESID 120 (G): N 116.074 116.074 107.233 8.841 RESID 120 (G): C 172.757 172.757 174.262 -1.505 RESID 120 (G): CA 43.898 43.898 44.727 -0.829 RESID 120 (G): H 8.755 8.755 8.248 0.507 RESID 121 (E): N 118.754 118.754 119.986 -1.232 RESID 121 (E): HA 4.666 4.666 4.314 0.352 RESID 121 (E): C 177.419 177.419 177.202 0.217 RESID 121 (E): CA 54.491 54.491 57.500 -3.009 RESID 121 (E): CB 31.498 31.498 30.397 1.101 RESID 121 (E): H 8.594 8.594 8.574 0.020 RESID 122 (M): N 122.642 122.642 120.199 2.443 RESID 122 (M): HA 4.415 4.415 5.031 -0.616 RESID 122 (M): C 175.351 175.351 175.050 0.301 RESID 122 (M): CA 57.024 57.024 54.734 2.290 RESID 122 (M): CB 34.210 34.210 33.638 0.572 RESID 122 (M): H 8.892 8.892 8.495 0.397 RESID 123 (L): N 129.535 129.535 122.313 7.222 RESID 123 (L): HA 4.350 4.350 3.946 0.404 RESID 123 (L): C 173.124 173.124 174.587 -1.463 RESID 123 (L): CA 53.739 53.739 53.116 0.623 RESID 123 (L): CB 41.078 41.078 43.042 -1.964 RESID 123 (L): H 7.868 7.868 7.949 -0.081 RESID 124 (L): N 127.120 127.120 125.284 1.836 RESID 124 (L): HA 5.055 5.055 4.608 0.447 RESID 124 (L): C 176.379 176.379 176.079 0.300 RESID 124 (L): CA 53.550 53.550 53.035 0.515 RESID 124 (L): CB 41.378 41.378 42.497 -1.119 RESID 124 (L): H 8.346 8.346 8.054 0.292 RESID 125 (I): N 124.337 124.337 125.658 -1.321 RESID 125 (I): HA 4.180 4.180 4.212 -0.032 RESID 125 (I): C 174.303 174.303 175.330 -1.027 RESID 125 (I): CA 61.100 61.100 61.990 -0.890 RESID 125 (I): CB 39.943 39.943 40.084 -0.141 RESID 125 (I): H 8.974 8.974 8.577 0.397 RESID 126 (D): N 127.113 127.113 129.143 -2.030 RESID 126 (D): HA 5.115 5.115 5.508 -0.393 RESID 126 (D): C 176.766 176.766 176.217 0.549 RESID 126 (D): CA 51.847 51.847 54.166 -2.320 RESID 126 (D): CB 41.100 41.100 40.590 0.510 RESID 126 (D): H 9.397 9.397 8.941 0.456 RESID 127 (A): N 131.178 131.178 130.471 0.707 RESID 127 (A): HA 4.316 4.316 4.616 -0.300 RESID 127 (A): C 178.530 178.530 178.315 0.215 RESID 127 (A): CA 53.847 53.847 54.095 -0.248 RESID 127 (A): CB 18.792 18.792 19.244 -0.452 RESID 127 (A): H 9.696 9.696 9.074 0.622 RESID 128 (S): N 112.064 112.064 112.925 -0.861 RESID 128 (S): HA 4.224 4.224 4.161 0.063 RESID 128 (S): C 175.000 175.000 175.680 -0.680 RESID 128 (S): CA 61.246 61.246 60.901 0.345 RESID 128 (S): CB 63.310 63.310 63.267 0.043 RESID 128 (S): H 8.373 8.373 8.393 -0.020 RESID 129 (E): N 119.468 119.468 119.318 0.150 RESID 129 (E): HA 4.400 4.400 4.478 -0.078 RESID 129 (E): C 175.947 175.947 176.097 -0.150 RESID 129 (E): CA 56.415 56.415 56.543 -0.128 RESID 129 (E): CB 31.730 31.730 31.566 0.164 RESID 129 (E): H 7.267 7.267 7.617 -0.350 RESID 130 (N): N 115.968 115.968 118.206 -2.238 RESID 130 (N): HA 5.166 5.166 5.120 0.046 RESID 130 (N): C 172.000 172.000 173.825 -1.825 RESID 130 (N): CA 50.223 50.223 50.734 -0.511 RESID 130 (N): CB 39.666 39.666 39.826 -0.160 RESID 130 (N): H 8.072 8.072 8.271 -0.199 RESID 131 (P): HA 4.550 4.550 4.506 0.044 RESID 131 (P): C 176.400 176.400 176.129 0.271 RESID 131 (P): CA 63.500 63.500 63.726 -0.226 RESID 131 (P): CB 32.300 32.300 31.585 0.715 RESID 132 (E): N 119.000 119.000 118.956 0.044 RESID 132 (E): HA 5.020 5.020 4.882 0.138 RESID 132 (E): C 174.200 174.200 175.294 -1.094 RESID 132 (E): CA 53.000 53.000 53.045 -0.045 RESID 132 (E): CB 29.700 29.700 29.155 0.545 RESID 132 (E): H 7.690 7.690 8.129 -0.439 RESID 133 (P): HA 4.000 4.000 4.228 -0.228 RESID 133 (P): C 177.391 177.391 178.068 -0.677 RESID 133 (P): CA 65.469 65.469 65.228 0.241 RESID 133 (P): CB 32.145 32.145 32.058 0.087 RESID 134 (E): N 122.846 122.846 117.999 4.847 RESID 134 (E): HA 5.220 5.220 4.190 1.030 RESID 134 (E): C 178.385 178.385 178.745 -0.360 RESID 134 (E): CA 57.592 57.592 59.372 -1.780 RESID 134 (E): CB 26.590 26.590 28.286 -1.696 RESID 134 (E): H 10.707 10.707 8.847 1.860 RESID 135 (T): N 113.016 113.016 111.561 1.455 RESID 135 (T): HA 4.182 4.182 4.236 -0.054 RESID 135 (T): C 176.460 176.460 175.722 0.738 RESID 135 (T): CA 64.752 64.752 64.972 -0.220 RESID 135 (T): CB 69.248 69.248 68.774 0.474 RESID 135 (T): H 8.168 8.168 8.126 0.042 RESID 136 (E): N 118.978 118.978 121.597 -2.619 RESID 136 (E): HA 4.564 4.564 4.399 0.165 RESID 136 (E): C 178.370 178.370 178.674 -0.304 RESID 136 (E): CA 56.913 56.913 58.414 -1.501 RESID 136 (E): CB 32.100 32.100 30.589 1.511 RESID 136 (E): H 7.680 7.680 7.598 0.082 RESID 137 (S): N 116.501 116.501 115.738 0.763 RESID 137 (S): HA 4.033 4.033 4.214 -0.181 RESID 137 (S): C 175.670 175.670 176.552 -0.882 RESID 137 (S): CA 62.330 62.330 61.893 0.437 RESID 137 (S): CB 61.380 61.380 63.105 -1.725 RESID 137 (S): H 8.824 8.824 8.373 0.451 RESID 138 (N): N 123.517 123.517 121.268 2.249 RESID 138 (N): HA 4.591 4.591 4.692 -0.101 RESID 138 (N): C 175.700 175.700 175.384 0.316 RESID 138 (N): CA 57.486 57.486 57.753 -0.267 RESID 138 (N): CB 34.253 34.253 37.072 -2.819 RESID 138 (N): H 8.564 8.564 8.386 0.178 RESID 139 (P): HA 4.455 4.455 4.339 0.116 RESID 139 (P): C 180.033 180.033 178.411 1.622 RESID 139 (P): CA 65.610 65.610 65.490 0.120 RESID 139 (P): CB 30.536 30.536 31.297 -0.761 RESID 140 (W): N 119.700 119.700 120.299 -0.599 RESID 140 (W): HA 4.333 4.333 4.559 -0.226 RESID 140 (W): C 179.195 179.195 178.142 1.053 RESID 140 (W): CA 62.180 62.180 60.398 1.782 RESID 140 (W): CB 30.751 30.751 30.051 0.700 RESID 140 (W): H 7.057 7.057 7.333 -0.276 RESID 141 (V): N 122.879 122.879 119.655 3.224 RESID 141 (V): HA 3.736 3.736 3.681 0.055 RESID 141 (V): C 177.416 177.416 178.343 -0.927 RESID 141 (V): CA 66.716 66.716 67.270 -0.554 RESID 141 (V): CB 31.432 31.432 31.550 -0.118 RESID 141 (V): H 9.629 9.629 8.865 0.764 RESID 142 (E): N 119.965 119.965 119.454 0.511 RESID 142 (E): HA 3.732 3.732 3.989 -0.257 RESID 142 (E): C 178.800 178.800 178.733 0.067 RESID 142 (E): CA 59.332 59.332 59.185 0.147 RESID 142 (E): CB 29.560 29.560 29.248 0.312 RESID 142 (E): H 8.551 8.551 8.127 0.424 RESID 143 (Q): N 115.364 115.364 120.202 -4.838 RESID 143 (Q): HA 4.290 4.290 3.992 0.298 RESID 143 (Q): C 177.840 177.840 177.917 -0.077 RESID 143 (Q): CA 59.363 59.363 58.859 0.504 RESID 143 (Q): CB 29.362 29.362 28.617 0.745 RESID 143 (Q): H 7.380 7.380 8.035 -0.655 RESID 144 (W): N 126.680 126.680 122.299 4.381 RESID 144 (W): HA 3.334 3.334 4.169 -0.835 RESID 144 (W): C 178.200 178.200 178.726 -0.526 RESID 144 (W): CA 62.960 62.960 60.840 2.120 RESID 144 (W): CB 28.525 28.525 29.113 -0.588 RESID 144 (W): H 9.215 9.215 8.729 0.486 RESID 145 (G): N 100.130 100.130 105.533 -5.403 RESID 145 (G): C 177.391 177.391 175.821 1.570 RESID 145 (G): CA 46.760 46.760 47.310 -0.551 RESID 145 (G): H 8.834 8.834 8.885 -0.051 RESID 146 (T): N 110.831 110.831 114.516 -3.685 RESID 146 (T): HA 4.319 4.319 4.109 0.210 RESID 146 (T): C 175.574 175.574 175.290 0.284 RESID 146 (T): CA 63.260 63.260 64.499 -1.239 RESID 146 (T): CB 69.660 69.660 68.323 1.337 RESID 146 (T): H 7.594 7.594 7.721 -0.127 RESID 147 (L): N 120.678 120.678 120.068 0.610 RESID 147 (L): HA 4.058 4.058 4.131 -0.073 RESID 147 (L): C 177.176 177.176 177.014 0.162 RESID 147 (L): CA 54.314 54.314 55.338 -1.024 RESID 147 (L): CB 41.228 41.228 41.370 -0.142 RESID 147 (L): H 7.458 7.458 7.523 -0.065 RESID 148 (L): N 117.062 117.062 118.727 -1.665 RESID 148 (L): HA 3.718 3.718 3.578 0.140 RESID 148 (L): C 175.570 175.570 177.388 -1.818 RESID 148 (L): CA 53.951 53.951 54.336 -0.385 RESID 148 (L): CB 39.600 39.600 40.850 -1.250 RESID 148 (L): H 6.482 6.482 6.953 -0.471 N HA C CA CB H RESID 3 (E): 0.978 -0.334 -0.764 0.683 -1.214 -0.058 RESID 4 (I): -4.303 0.199 0.645 -0.324 2.837 -0.518 RESID 5 (G): 4.870 ----- -1.522 0.574 ----- 0.330 RESID 6 (I): 0.925 0.188 -0.566 -0.600 -1.762 -0.116 RESID 7 (F): -0.272 -0.462 -0.438 1.918 1.613 -0.516 RESID 8 (V): ----- 0.261 -0.316 0.464 0.500 ----- RESID 9 (G): 1.602 ----- -0.637 -0.546 ----- 0.635 RESID 12 (Y): ----- 0.432 -0.783 -1.881 -0.579 ----- RESID 13 (G): -5.442 ----- 2.000 1.257 ----- -0.035 RESID 17 (L): ----- 0.322 1.294 0.933 1.340 ----- RESID 18 (V): -3.154 -0.199 0.751 0.708 0.516 -0.582 RESID 19 (A): 0.670 -0.099 -1.465 0.282 1.818 -0.273 RESID 20 (E): 0.678 0.029 1.587 0.549 -0.045 0.652 RESID 21 (E): 1.987 -0.036 0.679 0.185 0.295 0.957 RESID 22 (A): -1.725 0.018 -0.533 -0.961 -0.414 -0.451 RESID 23 (E): -0.501 -0.624 -0.247 0.555 -0.591 0.017 RESID 24 (A): -0.295 -0.070 1.215 0.394 -0.610 -0.487 RESID 25 (I): 1.100 -0.040 0.503 -0.938 0.851 -0.781 RESID 26 (L): -1.211 -0.041 0.109 -0.248 -0.276 -0.053 RESID 27 (T): 1.591 0.129 2.670 -0.591 0.096 0.267 RESID 28 (A): 3.500 0.045 -0.173 0.581 -0.567 -0.131 RESID 29 (Q): -1.300 0.041 -0.437 -0.573 -0.165 -0.817 RESID 30 (G): 0.058 ----- 1.314 -0.068 ----- 0.212 RESID 31 (H): 2.497 0.006 0.748 0.907 0.114 -0.561 RESID 32 (K): 0.459 0.222 0.017 -0.069 0.338 -0.157 RESID 33 (A): 0.640 0.167 -0.650 -0.683 0.235 0.822 RESID 34 (T): 0.540 -0.288 -1.642 0.732 -0.671 -0.879 RESID 35 (V): 3.857 -0.357 -0.424 0.214 -0.404 0.169 RESID 36 (F): 1.849 -0.143 -0.910 0.443 -0.230 -0.029 RESID 37 (E): 1.161 0.107 1.064 -1.375 0.379 -0.328 RESID 38 (D): 1.705 -0.173 -0.048 2.905 -1.281 1.538 RESID 39 (P): ----- -0.047 -0.322 0.001 1.600 ----- RESID 40 (E): -4.746 0.194 0.612 -1.122 1.764 0.542 RESID 41 (L): -1.342 -0.308 0.483 0.533 -0.168 0.297 RESID 42 (S): -3.863 -0.299 1.256 0.823 -0.658 -0.181 RESID 43 (D): -1.031 -0.305 -0.153 1.402 1.567 -0.310 RESID 44 (W): -2.744 -0.241 -0.571 0.845 0.333 0.172 RESID 45 (L): -7.091 0.123 0.460 -0.875 -0.150 -1.061 RESID 46 (P): ----- 0.128 -0.417 0.783 0.676 ----- RESID 47 (Y): -4.264 -0.517 -2.469 1.991 0.532 -0.005 RESID 48 (Q): -3.887 -0.067 -1.795 -0.023 2.210 -0.153 RESID 49 (D): 0.809 0.063 0.700 -1.938 -0.856 -0.525 RESID 50 (K): 4.049 0.399 -2.514 -1.019 -1.058 0.531 RESID 51 (Y): 2.586 0.393 -0.249 -0.465 1.369 -0.582 RESID 52 (V): -4.005 0.644 -0.200 -2.317 1.859 0.151 RESID 53 (L): -2.172 -0.268 0.371 -0.831 -0.810 -0.056 RESID 54 (V): 0.715 -0.128 -0.447 0.464 0.163 -0.380 RESID 55 (V): -0.089 0.078 0.170 -0.510 -0.025 -0.113 RESID 56 (T): -4.975 1.083 0.103 -1.125 0.248 -0.188 RESID 57 (S): ----- 0.295 ----- -1.276 0.558 -0.480 RESID 58 (T): ----- ----- ----- ----- ----- -0.781 RESID 59 (T): ----- 1.223 ----- -3.062 5.339 0.482 RESID 60 (G): ----- ----- ----- 0.924 ----- ----- RESID 61 (Q): ----- 0.252 -0.314 -1.847 -0.408 ----- RESID 62 (G): 2.085 ----- 0.275 1.165 ----- 0.466 RESID 63 (D): -2.589 0.002 ----- 0.543 -0.060 -0.570 RESID 64 (L): ----- -0.191 ----- 1.360 -0.875 0.351 RESID 65 (P): ----- -0.168 ----- 0.093 -0.203 ----- RESID 66 (D): -0.740 -0.116 ----- 1.136 -0.124 -0.168 RESID 67 (S): ----- -0.150 0.755 0.140 -0.098 ----- RESID 68 (I): 0.429 0.699 -1.650 -0.492 3.943 0.132 RESID 69 (V): 2.615 0.012 -0.611 -0.632 1.356 -0.596 RESID 70 (P): ----- -0.091 2.053 0.484 -0.604 ----- RESID 71 (L): -0.542 -0.180 -1.906 0.338 -0.276 0.297 RESID 72 (F): -0.662 -0.177 -0.893 -0.142 0.881 -0.830 RESID 73 (Q): -0.704 -0.244 -0.680 -0.824 -0.349 0.653 RESID 74 (G): -1.425 ----- -0.270 0.365 ----- -0.218 RESID 75 (I): 0.875 -0.288 1.525 0.403 0.546 0.030 RESID 76 (K): 0.833 -0.447 -0.348 0.425 0.446 0.177 RESID 77 (D): -2.818 -0.067 0.554 0.090 -0.626 0.182 RESID 78 (S): -3.532 0.336 -0.389 -0.462 0.748 0.282 RESID 79 (L): 0.013 0.402 -2.502 -2.427 -2.829 -0.563 RESID 80 (G): 2.103 ----- 0.100 -0.155 ----- -0.606 RESID 81 (F): 1.539 0.329 1.879 0.287 -1.350 0.477 RESID 82 (Q): 4.350 0.149 -1.126 2.128 2.148 1.871 RESID 83 (P): ----- 0.193 1.528 -1.051 -0.427 ----- RESID 84 (N): 2.778 -0.106 -0.144 -0.100 -0.888 0.458 RESID 85 (L): 1.718 -0.300 0.029 0.724 -0.847 -0.410 RESID 86 (R): 4.332 0.002 -0.209 1.380 -0.670 -0.285 RESID 87 (Y): -0.396 0.940 -0.626 -0.977 3.395 0.871 RESID 88 (G): 2.532 ----- 0.947 0.379 ----- 0.005 RESID 89 (V): -0.680 0.038 -0.979 0.135 0.237 -0.912 RESID 90 (I): 0.310 -0.335 -0.789 0.216 0.287 -0.173 RESID 91 (A): -0.795 -0.160 -1.963 -0.704 0.899 0.232 RESID 92 (L): ----- -0.061 1.170 0.611 -2.840 ----- RESID 93 (G): 2.964 ----- 0.330 -0.214 ----- -0.179 RESID 94 (D): -1.306 -0.079 -0.798 1.610 0.993 -0.488 RESID 95 (S): 1.998 -0.498 -0.056 0.247 -0.736 0.275 RESID 96 (S): 1.996 -0.032 -0.660 -0.312 -0.456 0.700 RESID 97 (Y): 1.004 0.413 -1.070 -2.561 0.572 -0.111 RESID 98 (V): -2.202 0.233 -0.891 -2.200 0.611 -0.473 RESID 99 (N): -2.131 -0.323 -0.477 -0.025 -0.401 0.362 RESID 100 (F): -5.225 0.004 -1.597 -3.523 -0.128 -0.115 RESID 101 (C): ----- -0.842 ----- 4.928 -0.549 1.169 RESID 102 (N): ----- -0.260 ----- 1.305 0.435 -0.297 RESID 103 (G): ----- ----- -0.106 0.623 ----- ----- RESID 104 (G): -3.968 ----- -1.680 0.620 ----- -0.764 RESID 105 (K): -1.261 -0.056 0.656 0.429 -0.523 -0.315 RESID 106 (Q): 0.231 0.028 0.991 -0.195 0.173 0.428 RESID 107 (F): 2.476 -0.145 0.893 0.511 0.380 -0.463 RESID 108 (D): -3.253 -0.170 -1.366 1.024 3.217 0.155 RESID 109 (A): -3.600 -0.012 1.038 0.170 -0.473 0.156 RESID 110 (L): 0.875 0.242 -0.852 -0.056 1.035 -0.234 RESID 111 (L): -0.277 -0.319 0.164 0.994 -2.409 0.361 RESID 112 (Q): 1.534 -0.001 3.058 1.207 0.973 0.435 RESID 113 (E): 5.814 0.044 0.447 1.098 -0.154 0.479 RESID 114 (Q): -1.559 0.290 -2.516 -1.315 -4.660 -0.092 RESID 115 (S): -1.129 -0.299 -1.825 1.989 -3.348 0.186 RESID 116 (A): -4.631 0.521 0.429 -1.033 0.892 0.233 RESID 117 (Q): -0.829 -0.115 -1.073 -0.128 -1.202 0.187 RESID 118 (R): 2.607 0.168 0.774 -0.353 -0.714 -0.195 RESID 119 (V): 7.972 0.036 0.937 0.308 -0.431 1.195 RESID 120 (G): 8.841 ----- -1.505 -0.829 ----- 0.507 RESID 121 (E): -1.232 0.352 0.217 -3.009 1.101 0.020 RESID 122 (M): 2.443 -0.616 0.301 2.290 0.572 0.397 RESID 123 (L): 7.222 0.404 -1.463 0.623 -1.964 -0.081 RESID 124 (L): 1.836 0.447 0.300 0.515 -1.119 0.292 RESID 125 (I): -1.321 -0.032 -1.027 -0.890 -0.141 0.397 RESID 126 (D): -2.030 -0.393 0.549 -2.320 0.510 0.456 RESID 127 (A): 0.707 -0.300 0.215 -0.248 -0.452 0.622 RESID 128 (S): -0.861 0.063 -0.680 0.345 0.043 -0.020 RESID 129 (E): 0.150 -0.078 -0.150 -0.128 0.164 -0.350 RESID 130 (N): -2.238 0.046 -1.825 -0.511 -0.160 -0.199 RESID 131 (P): ----- 0.044 0.271 -0.226 0.715 ----- RESID 132 (E): 0.044 0.138 -1.094 -0.045 0.545 -0.439 RESID 133 (P): ----- -0.228 -0.677 0.241 0.087 ----- RESID 134 (E): 4.847 1.030 -0.360 -1.780 -1.696 1.860 RESID 135 (T): 1.455 -0.054 0.738 -0.220 0.474 0.042 RESID 136 (E): -2.619 0.165 -0.304 -1.501 1.511 0.082 RESID 137 (S): 0.763 -0.181 -0.882 0.437 -1.725 0.451 RESID 138 (N): 2.249 -0.101 0.316 -0.267 -2.819 0.178 RESID 139 (P): ----- 0.116 1.622 0.120 -0.761 ----- RESID 140 (W): -0.599 -0.226 1.053 1.782 0.700 -0.276 RESID 141 (V): 3.224 0.055 -0.927 -0.554 -0.118 0.764 RESID 142 (E): 0.511 -0.257 0.067 0.147 0.312 0.424 RESID 143 (Q): -4.838 0.298 -0.077 0.504 0.745 -0.655 RESID 144 (W): 4.381 -0.835 -0.526 2.120 -0.588 0.486 RESID 145 (G): -5.403 ----- 1.570 -0.551 ----- -0.051 RESID 146 (T): -3.685 0.210 0.284 -1.239 1.337 -0.127 RESID 147 (L): 0.610 -0.073 0.162 -1.024 -0.142 -0.065 RESID 148 (L): -1.665 0.140 -1.818 -0.385 -1.250 -0.471 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 119 Average Difference: -0.025 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 154 Average Difference: -0.024 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 132 Average Difference: 0.151 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 141 Average Difference: 0.007 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 127 Average Difference: -0.053 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 125 Average Difference: -0.033 +/- 0.530 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.662 -0.433 RESID 2 (A): C 173.315 173.315 175.830 -2.515 RESID 2 (A): CA 51.580 51.580 51.850 -0.270 RESID 2 (A): CB 20.223 20.223 19.979 0.244 RESID 3 (E): N 121.874 121.874 120.194 1.680 RESID 3 (E): HA 5.274 5.274 5.522 -0.248 RESID 3 (E): C 174.545 174.545 175.548 -1.003 RESID 3 (E): CA 55.850 55.850 55.523 0.327 RESID 3 (E): CB 31.720 31.720 31.965 -0.246 RESID 3 (E): H 8.696 8.696 8.799 -0.103 RESID 4 (I): N 120.672 120.672 125.372 -4.700 RESID 4 (I): HA 5.109 5.109 4.662 0.447 RESID 4 (I): C 175.463 175.463 174.709 0.754 RESID 4 (I): CA 59.833 59.833 60.055 -0.222 RESID 4 (I): CB 43.670 43.670 40.704 2.966 RESID 4 (I): H 8.860 8.860 9.218 -0.358 RESID 5 (G): N 119.310 119.310 114.428 4.882 RESID 5 (G): C 171.260 171.260 172.787 -1.527 RESID 5 (G): CA 43.820 43.820 43.255 0.565 RESID 5 (G): H 8.469 8.469 7.883 0.586 RESID 6 (I): N 126.915 126.915 125.855 1.060 RESID 6 (I): HA 5.190 5.190 4.872 0.318 RESID 6 (I): C 173.901 173.901 174.433 -0.532 RESID 6 (I): CA 60.000 60.000 60.655 -0.655 RESID 6 (I): CB 38.000 38.000 39.551 -1.551 RESID 6 (I): H 9.056 9.056 9.119 -0.063 RESID 7 (F): N 127.354 127.354 127.662 -0.308 RESID 7 (F): HA 4.512 4.512 5.035 -0.523 RESID 7 (F): C 174.230 174.230 174.864 -0.634 RESID 7 (F): CA 58.410 58.410 56.619 1.791 RESID 7 (F): CB 41.728 41.728 40.399 1.329 RESID 7 (F): H 8.960 8.960 9.428 -0.468 RESID 8 (V): HA 5.060 5.060 4.628 0.432 RESID 8 (V): C 175.450 175.450 175.491 -0.041 RESID 8 (V): CA 61.200 61.200 60.808 0.392 RESID 8 (V): CB 34.437 34.437 33.603 0.834 RESID 9 (G): N 115.000 115.000 115.698 -0.698 RESID 9 (G): C 173.150 173.150 173.328 -0.178 RESID 9 (G): CA 45.000 45.000 44.466 0.534 RESID 9 (G): H 9.393 9.393 8.996 0.397 RESID 12 (Y): HA 4.695 4.695 4.353 0.342 RESID 12 (Y): C 176.560 176.560 177.209 -0.649 RESID 12 (Y): CA 57.750 57.750 59.872 -2.122 RESID 12 (Y): CB 38.000 38.000 37.670 0.330 RESID 13 (G): N 109.870 109.870 105.437 4.433 RESID 13 (G): C 175.930 175.930 173.995 1.935 RESID 13 (G): CA 46.000 46.000 44.693 1.307 RESID 13 (G): H 8.500 8.500 8.113 0.387 RESID 17 (L): HA 4.230 4.230 3.895 0.335 RESID 17 (L): C 179.210 179.210 178.267 0.943 RESID 17 (L): CA 58.400 58.400 57.978 0.422 RESID 17 (L): CB 41.300 41.300 41.306 -0.006 RESID 18 (V): N 117.231 117.231 117.281 -0.050 RESID 18 (V): HA 3.323 3.323 3.622 -0.299 RESID 18 (V): C 178.460 178.460 177.890 0.570 RESID 18 (V): CA 66.866 66.866 65.378 1.488 RESID 18 (V): CB 31.460 31.460 30.542 0.918 RESID 18 (V): H 7.645 7.645 8.118 -0.473 RESID 19 (A): N 121.820 121.820 122.345 -0.525 RESID 19 (A): HA 3.816 3.816 3.959 -0.143 RESID 19 (A): C 178.180 178.180 179.518 -1.338 RESID 19 (A): CA 55.576 55.576 55.797 -0.221 RESID 19 (A): CB 20.000 20.000 18.112 1.888 RESID 19 (A): H 8.010 8.010 8.259 -0.249 RESID 20 (E): N 118.960 118.960 118.215 0.745 RESID 20 (E): HA 4.016 4.016 4.008 0.008 RESID 20 (E): C 180.950 180.950 179.486 1.464 RESID 20 (E): CA 59.666 59.666 59.314 0.352 RESID 20 (E): CB 29.300 29.300 29.058 0.242 RESID 20 (E): H 8.700 8.700 7.909 0.791 RESID 21 (E): N 121.371 121.371 119.482 1.889 RESID 21 (E): HA 4.044 4.044 4.093 -0.049 RESID 21 (E): C 179.419 179.419 178.858 0.561 RESID 21 (E): CA 59.310 59.310 59.164 0.146 RESID 21 (E): CB 29.561 29.561 29.316 0.245 RESID 21 (E): H 8.632 8.632 7.849 0.783 RESID 22 (A): N 121.329 121.329 122.940 -1.611 RESID 22 (A): HA 4.058 4.058 4.058 0.000 RESID 22 (A): C 178.823 178.823 179.383 -0.560 RESID 22 (A): CA 54.677 54.677 55.634 -0.957 RESID 22 (A): CB 17.643 17.643 18.127 -0.483 RESID 22 (A): H 8.182 8.182 8.593 -0.411 RESID 23 (E): N 119.035 119.035 119.200 -0.165 RESID 23 (E): HA 3.404 3.404 3.992 -0.588 RESID 23 (E): C 178.375 178.375 178.650 -0.275 RESID 23 (E): CA 60.308 60.308 59.638 0.670 RESID 23 (E): CB 28.930 28.930 29.630 -0.700 RESID 23 (E): H 8.387 8.387 8.415 -0.028 RESID 24 (A): N 122.207 122.207 122.175 0.032 RESID 24 (A): HA 4.030 4.030 4.087 -0.057 RESID 24 (A): C 181.132 181.132 179.867 1.265 RESID 24 (A): CA 55.487 55.487 55.124 0.362 RESID 24 (A): CB 18.000 18.000 18.614 -0.615 RESID 24 (A): H 7.535 7.535 7.821 -0.286 RESID 25 (I): N 121.059 121.059 120.091 0.968 RESID 25 (I): HA 3.664 3.664 3.707 -0.043 RESID 25 (I): C 178.419 178.419 177.902 0.517 RESID 25 (I): CA 65.108 65.108 65.992 -0.883 RESID 25 (I): CB 38.963 38.963 38.137 0.826 RESID 25 (I): H 7.800 7.800 8.537 -0.737 RESID 26 (L): N 119.307 119.307 120.612 -1.305 RESID 26 (L): HA 4.176 4.176 4.076 0.100 RESID 26 (L): C 179.863 179.863 179.574 0.289 RESID 26 (L): CA 57.946 57.946 58.338 -0.392 RESID 26 (L): CB 41.140 41.140 41.248 -0.108 RESID 26 (L): H 8.509 8.509 8.600 -0.091 RESID 27 (T): N 117.830 117.830 115.813 2.017 RESID 27 (T): HA 4.524 4.524 4.263 0.261 RESID 27 (T): C 179.027 179.027 176.354 2.673 RESID 27 (T): CA 66.000 66.000 66.455 -0.455 RESID 27 (T): CB 68.600 68.600 68.838 -0.238 RESID 27 (T): H 8.796 8.796 8.470 0.326 RESID 28 (A): N 126.313 126.313 122.288 4.025 RESID 28 (A): HA 4.205 4.205 4.132 0.073 RESID 28 (A): C 179.360 179.360 179.523 -0.163 RESID 28 (A): CA 55.000 55.000 54.241 0.759 RESID 28 (A): CB 17.650 17.650 18.268 -0.618 RESID 28 (A): H 7.832 7.832 7.819 0.013 RESID 29 (Q): N 115.527 115.527 116.450 -0.923 RESID 29 (Q): HA 4.127 4.127 4.135 -0.008 RESID 29 (Q): C 176.547 176.547 176.979 -0.432 RESID 29 (Q): CA 56.563 56.563 56.772 -0.209 RESID 29 (Q): CB 29.410 29.410 29.577 -0.167 RESID 29 (Q): H 7.353 7.353 8.255 -0.902 RESID 30 (G): N 105.961 105.961 105.496 0.465 RESID 30 (G): C 174.785 174.785 173.678 1.107 RESID 30 (G): CA 44.500 44.500 44.596 -0.096 RESID 30 (G): H 7.923 7.923 7.631 0.292 RESID 31 (H): N 119.471 119.471 117.869 1.602 RESID 31 (H): HA 4.835 4.835 4.756 0.079 RESID 31 (H): C 174.665 174.665 173.852 0.813 RESID 31 (H): CA 55.842 55.842 55.103 0.739 RESID 31 (H): CB 32.000 32.000 31.950 0.051 RESID 31 (H): H 7.558 7.558 8.019 -0.461 RESID 32 (K): N 121.854 121.854 120.878 0.976 RESID 32 (K): HA 4.723 4.723 4.536 0.187 RESID 32 (K): C 174.466 174.466 174.386 0.080 RESID 32 (K): CA 54.865 54.865 55.568 -0.703 RESID 32 (K): CB 32.960 32.960 33.210 -0.250 RESID 32 (K): H 8.665 8.665 8.935 -0.270 RESID 33 (A): N 130.188 130.188 129.907 0.281 RESID 33 (A): HA 5.818 5.818 5.664 0.154 RESID 33 (A): C 175.567 175.567 176.403 -0.836 RESID 33 (A): CA 49.976 49.976 50.627 -0.651 RESID 33 (A): CB 22.297 22.297 22.185 0.112 RESID 33 (A): H 8.837 8.837 7.981 0.856 RESID 34 (T): N 117.164 117.164 117.278 -0.114 RESID 34 (T): HA 4.359 4.359 4.795 -0.436 RESID 34 (T): C 171.315 171.315 173.577 -2.262 RESID 34 (T): CA 61.840 61.840 60.882 0.958 RESID 34 (T): CB 71.800 71.800 72.297 -0.497 RESID 34 (T): H 7.826 7.826 8.685 -0.859 RESID 35 (V): N 126.650 126.650 124.451 2.199 RESID 35 (V): HA 4.183 4.183 4.270 -0.087 RESID 35 (V): C 174.675 174.675 175.173 -0.498 RESID 35 (V): CA 61.928 61.928 62.038 -0.110 RESID 35 (V): CB 32.650 32.650 32.562 0.088 RESID 35 (V): H 8.496 8.496 8.675 -0.179 RESID 36 (F): N 127.630 127.630 127.175 0.455 RESID 36 (F): HA 4.551 4.551 4.701 -0.150 RESID 36 (F): C 174.347 174.347 174.512 -0.165 RESID 36 (F): CA 57.482 57.482 56.577 0.905 RESID 36 (F): CB 40.165 40.165 40.158 0.007 RESID 36 (F): H 9.164 9.164 9.173 -0.009 RESID 37 (E): N 123.516 123.516 124.624 -1.108 RESID 37 (E): HA 4.470 4.470 4.417 0.053 RESID 37 (E): C 175.954 175.954 176.163 -0.209 RESID 37 (E): CA 55.719 55.719 56.313 -0.594 RESID 37 (E): CB 31.460 31.460 30.836 0.624 RESID 37 (E): H 8.455 8.455 8.621 -0.166 RESID 38 (D): N 120.395 120.395 121.277 -0.882 RESID 38 (D): HA 4.833 4.833 4.484 0.349 RESID 38 (D): C 173.920 173.920 174.431 -0.511 RESID 38 (D): CA 54.477 54.477 54.031 0.446 RESID 38 (D): CB 40.604 40.604 40.563 0.041 RESID 38 (D): H 9.602 9.602 8.733 0.869 RESID 39 (P): HA 4.680 4.680 4.477 0.203 RESID 39 (P): C 176.274 176.274 176.458 -0.184 RESID 39 (P): CA 62.984 62.984 63.517 -0.533 RESID 39 (P): CB 34.400 34.400 32.592 1.808 RESID 40 (E): N 119.026 119.026 122.954 -3.928 RESID 40 (E): HA 4.728 4.728 4.512 0.216 RESID 40 (E): C 177.827 177.827 177.679 0.148 RESID 40 (E): CA 53.970 53.970 54.721 -0.751 RESID 40 (E): CB 33.400 33.400 31.342 2.058 RESID 40 (E): H 9.178 9.178 8.859 0.319 RESID 41 (L): N 123.708 123.708 124.059 -0.351 RESID 41 (L): HA 3.894 3.894 4.295 -0.401 RESID 41 (L): C 178.730 178.730 177.911 0.819 RESID 41 (L): CA 58.407 58.407 57.058 1.349 RESID 41 (L): CB 41.653 41.653 42.034 -0.381 RESID 41 (L): H 9.160 9.160 8.583 0.577 RESID 42 (S): N 110.500 110.500 115.547 -5.047 RESID 42 (S): HA 4.010 4.010 4.265 -0.255 RESID 42 (S): C 176.300 176.300 175.184 1.116 RESID 42 (S): CA 61.600 61.600 61.114 0.486 RESID 42 (S): CB 62.140 62.140 62.936 -0.796 RESID 42 (S): H 8.415 8.415 8.044 0.371 RESID 43 (D): N 119.770 119.770 120.357 -0.587 RESID 43 (D): HA 4.457 4.457 4.694 -0.237 RESID 43 (D): C 176.150 176.150 176.335 -0.185 RESID 43 (D): CA 56.750 56.750 55.513 1.237 RESID 43 (D): CB 42.700 42.700 40.808 1.892 RESID 43 (D): H 7.690 7.690 7.667 0.023 RESID 44 (W): N 118.500 118.500 121.477 -2.977 RESID 44 (W): HA 4.210 4.210 4.311 -0.101 RESID 44 (W): C 177.150 177.150 177.524 -0.374 RESID 44 (W): CA 59.387 59.387 59.304 0.083 RESID 44 (W): CB 30.310 30.310 29.748 0.562 RESID 44 (W): H 7.464 7.464 7.310 0.154 RESID 45 (L): N 114.100 114.100 121.169 -7.069 RESID 45 (L): HA 4.175 4.175 4.035 0.140 RESID 45 (L): C 176.300 176.300 176.017 0.283 RESID 45 (L): CA 59.560 59.560 60.415 -0.855 RESID 45 (L): CB 39.220 39.220 39.370 -0.150 RESID 45 (L): H 7.550 7.550 8.753 -1.203 RESID 46 (P): HA 4.380 4.380 4.203 0.177 RESID 46 (P): C 176.799 176.799 177.394 -0.595 RESID 46 (P): CA 65.287 65.287 64.454 0.833 RESID 46 (P): CB 31.600 31.600 31.081 0.519 RESID 47 (Y): N 113.790 113.790 117.282 -3.492 RESID 47 (Y): HA 4.120 4.120 4.583 -0.463 RESID 47 (Y): C 175.730 175.730 178.237 -2.507 RESID 47 (Y): CA 59.200 59.200 57.370 1.830 RESID 47 (Y): CB 38.016 38.016 37.531 0.485 RESID 47 (Y): H 8.291 8.291 8.112 0.179 RESID 48 (Q): N 116.524 116.524 120.741 -4.217 RESID 48 (Q): HA 3.885 3.885 3.973 -0.088 RESID 48 (Q): C 174.381 174.381 176.564 -2.183 RESID 48 (Q): CA 59.826 59.826 59.438 0.388 RESID 48 (Q): CB 31.000 31.000 28.936 2.064 RESID 48 (Q): H 7.300 7.300 7.523 -0.223 RESID 49 (D): N 114.657 114.657 114.129 0.528 RESID 49 (D): HA 4.687 4.687 4.635 0.052 RESID 49 (D): C 176.307 176.307 175.861 0.446 RESID 49 (D): CA 51.735 51.735 53.852 -2.117 RESID 49 (D): CB 40.200 40.200 41.185 -0.985 RESID 49 (D): H 7.854 7.854 8.444 -0.590 RESID 50 (K): N 123.514 123.514 118.926 4.588 RESID 50 (K): HA 4.590 4.590 4.601 -0.011 RESID 50 (K): C 172.964 172.964 175.379 -2.415 RESID 50 (K): CA 54.693 54.693 55.615 -0.922 RESID 50 (K): CB 33.355 33.355 35.338 -1.983 RESID 50 (K): H 7.833 7.833 7.304 0.529 RESID 51 (Y): N 118.375 118.375 115.606 2.769 RESID 51 (Y): HA 6.055 6.055 5.607 0.448 RESID 51 (Y): C 175.875 175.875 175.877 -0.002 RESID 51 (Y): CA 56.421 56.421 56.983 -0.562 RESID 51 (Y): CB 42.477 42.477 42.081 0.396 RESID 51 (Y): H 7.745 7.745 8.353 -0.608 RESID 52 (V): N 112.527 112.527 115.323 -2.796 RESID 52 (V): HA 5.500 5.500 4.897 0.603 RESID 52 (V): C 173.910 173.910 174.052 -0.142 RESID 52 (V): CA 58.696 58.696 61.047 -2.351 RESID 52 (V): CB 36.492 36.492 35.307 1.185 RESID 52 (V): H 8.673 8.673 8.531 0.142 RESID 53 (L): N 124.294 124.294 123.523 0.771 RESID 53 (L): HA 4.900 4.900 5.225 -0.325 RESID 53 (L): C 175.070 175.070 174.461 0.609 RESID 53 (L): CA 52.566 52.566 53.317 -0.751 RESID 53 (L): CB 45.230 45.230 46.795 -1.565 RESID 53 (L): H 9.137 9.137 9.124 0.013 RESID 54 (V): N 127.850 127.850 125.364 2.486 RESID 54 (V): HA 4.510 4.510 4.849 -0.339 RESID 54 (V): C 174.030 174.030 174.145 -0.115 RESID 54 (V): CA 61.825 61.825 60.526 1.299 RESID 54 (V): CB 32.691 32.691 34.311 -1.620 RESID 54 (V): H 8.619 8.619 8.351 0.268 RESID 55 (V): N 127.181 127.181 127.541 -0.360 RESID 55 (V): HA 5.085 5.085 4.979 0.106 RESID 55 (V): C 174.942 174.942 174.691 0.251 RESID 55 (V): CA 60.069 60.069 60.506 -0.437 RESID 55 (V): CB 33.222 33.222 33.737 -0.515 RESID 55 (V): H 8.578 8.578 8.530 0.048 RESID 56 (T): N 117.420 117.420 121.961 -4.541 RESID 56 (T): HA 5.590 5.590 4.583 1.007 RESID 56 (T): C 172.640 172.640 172.162 0.478 RESID 56 (T): CA 59.359 59.359 61.197 -1.838 RESID 56 (T): CB 70.715 70.715 70.790 -0.075 RESID 56 (T): H 8.710 8.710 8.835 -0.125 RESID 57 (S): HA 5.250 5.250 4.990 0.260 RESID 57 (S): CA 57.730 57.730 57.087 0.644 RESID 57 (S): CB 64.500 64.500 65.602 -1.102 RESID 57 (S): H 8.075 8.075 8.181 -0.106 RESID 58 (T): H 7.900 7.900 8.796 -0.896 RESID 59 (T): HA 4.900 4.900 4.050 0.850 RESID 59 (T): CA 61.200 61.200 64.681 -3.481 RESID 59 (T): CB 73.400 73.400 69.439 3.961 RESID 59 (T): H 9.230 9.230 7.677 1.553 RESID 60 (G): CA 46.500 46.500 44.731 1.769 RESID 61 (Q): HA 4.406 4.406 4.152 0.254 RESID 61 (Q): C 175.950 175.950 175.918 0.032 RESID 61 (Q): CA 55.350 55.350 55.651 -0.301 RESID 61 (Q): CB 29.160 29.160 27.264 1.896 RESID 62 (G): N 108.420 108.420 108.391 0.029 RESID 62 (G): C 173.134 173.134 173.499 -0.365 RESID 62 (G): CA 45.784 45.784 45.138 0.646 RESID 62 (G): H 8.073 8.073 8.246 -0.173 RESID 63 (D): N 118.400 118.400 118.778 -0.378 RESID 63 (D): HA 4.780 4.780 4.466 0.314 RESID 63 (D): CA 53.296 53.296 53.569 -0.273 RESID 63 (D): CB 42.740 42.740 41.827 0.913 RESID 63 (D): H 7.248 7.248 8.095 -0.847 RESID 64 (L): HA 4.400 4.400 4.393 0.007 RESID 64 (L): CA 53.150 53.150 51.832 1.318 RESID 64 (L): CB 41.687 41.687 42.510 -0.823 RESID 64 (L): H 8.445 8.445 8.134 0.311 RESID 65 (P): HA 4.293 4.293 4.449 -0.155 RESID 65 (P): CA 62.344 62.344 62.061 0.283 RESID 65 (P): CB 32.480 32.480 32.540 -0.060 RESID 66 (D): N 121.200 121.200 121.326 -0.126 RESID 66 (D): HA 4.260 4.260 4.323 -0.063 RESID 66 (D): CA 57.630 57.630 56.490 1.140 RESID 66 (D): CB 40.800 40.800 40.879 -0.079 RESID 66 (D): H 8.605 8.605 8.703 -0.098 RESID 67 (S): HA 4.292 4.292 4.283 0.009 RESID 67 (S): C 175.650 175.650 174.794 0.856 RESID 67 (S): CA 60.500 60.500 60.163 0.337 RESID 67 (S): CB 63.530 63.530 63.392 0.138 RESID 68 (I): N 120.550 120.550 119.345 1.205 RESID 68 (I): HA 5.110 5.110 4.482 0.628 RESID 68 (I): C 174.713 174.713 176.265 -1.552 RESID 68 (I): CA 60.400 60.400 60.398 0.002 RESID 68 (I): CB 43.240 43.240 39.851 3.389 RESID 68 (I): H 7.870 7.870 7.670 0.200 RESID 69 (V): N 125.740 125.740 123.525 2.215 RESID 69 (V): HA 3.745 3.745 3.753 -0.008 RESID 69 (V): C 174.500 174.500 174.919 -0.419 RESID 69 (V): CA 68.550 68.550 69.139 -0.589 RESID 69 (V): CB 30.130 30.130 28.718 1.412 RESID 69 (V): H 7.428 7.428 8.068 -0.640 RESID 70 (P): HA 4.292 4.292 4.315 -0.023 RESID 70 (P): C 180.820 180.820 179.025 1.795 RESID 70 (P): CA 66.470 66.470 66.027 0.443 RESID 70 (P): CB 30.657 30.657 31.289 -0.632 RESID 71 (L): N 119.467 119.467 120.606 -1.139 RESID 71 (L): HA 3.845 3.845 4.041 -0.196 RESID 71 (L): C 176.489 176.489 178.155 -1.666 RESID 71 (L): CA 58.207 58.207 57.985 0.222 RESID 71 (L): CB 41.486 41.486 41.623 -0.137 RESID 71 (L): H 7.918 7.918 7.725 0.193 RESID 72 (F): N 119.361 119.361 119.450 -0.089 RESID 72 (F): HA 3.145 3.145 3.373 -0.228 RESID 72 (F): C 175.968 175.968 177.081 -1.113 RESID 72 (F): CA 61.821 61.821 61.726 0.095 RESID 72 (F): CB 39.547 39.547 38.699 0.848 RESID 72 (F): H 7.903 7.903 8.714 -0.811 RESID 73 (Q): N 116.100 116.100 116.845 -0.745 RESID 73 (Q): HA 3.527 3.527 3.742 -0.215 RESID 73 (Q): C 177.871 177.871 178.530 -0.659 RESID 73 (Q): CA 58.140 58.140 58.924 -0.784 RESID 73 (Q): CB 28.147 28.147 28.468 -0.321 RESID 73 (Q): H 9.042 9.042 8.488 0.554 RESID 74 (G): N 107.110 107.110 108.601 -1.491 RESID 74 (G): C 175.894 175.894 176.116 -0.222 RESID 74 (G): CA 47.280 47.280 46.954 0.326 RESID 74 (G): H 8.045 8.045 8.175 -0.130 RESID 75 (I): N 123.629 123.629 122.732 0.897 RESID 75 (I): HA 3.050 3.050 3.341 -0.291 RESID 75 (I): C 178.622 178.622 177.128 1.494 RESID 75 (I): CA 65.257 65.257 64.907 0.350 RESID 75 (I): CB 37.968 37.968 37.396 0.572 RESID 75 (I): H 8.174 8.174 8.118 0.056 RESID 76 (K): N 119.363 119.363 118.663 0.700 RESID 76 (K): HA 3.305 3.305 3.750 -0.445 RESID 76 (K): C 177.909 177.909 178.189 -0.280 RESID 76 (K): CA 59.705 59.705 59.287 0.418 RESID 76 (K): CB 32.350 32.350 31.888 0.462 RESID 76 (K): H 7.600 7.600 7.356 0.244 RESID 77 (D): N 115.190 115.190 117.994 -2.804 RESID 77 (D): HA 4.482 4.482 4.549 -0.067 RESID 77 (D): C 178.825 178.825 178.210 0.615 RESID 77 (D): CA 56.280 56.280 56.148 0.133 RESID 77 (D): CB 41.190 41.190 41.797 -0.607 RESID 77 (D): H 8.482 8.482 8.254 0.228 RESID 78 (S): N 112.576 112.576 116.003 -3.427 RESID 78 (S): HA 4.728 4.728 4.405 0.323 RESID 78 (S): C 174.556 174.556 174.905 -0.349 RESID 78 (S): CA 60.045 60.045 60.444 -0.399 RESID 78 (S): CB 64.643 64.643 64.011 0.632 RESID 78 (S): H 8.273 8.273 8.039 0.234 RESID 79 (L): N 120.833 120.833 121.181 -0.348 RESID 79 (L): HA 4.815 4.815 4.403 0.412 RESID 79 (L): C 176.251 176.251 178.699 -2.448 RESID 79 (L): CA 53.960 53.960 56.319 -2.359 RESID 79 (L): CB 39.196 39.196 42.320 -3.124 RESID 79 (L): H 7.025 7.025 7.609 -0.584 RESID 80 (G): N 108.861 108.861 107.007 1.854 RESID 80 (G): C 173.623 173.623 173.680 -0.057 RESID 80 (G): CA 46.229 46.229 46.416 -0.187 RESID 80 (G): H 7.499 7.499 8.152 -0.653 RESID 81 (F): N 121.441 121.441 119.454 1.987 RESID 81 (F): HA 5.060 5.060 4.663 0.397 RESID 81 (F): C 174.411 174.411 172.454 1.957 RESID 81 (F): CA 57.211 57.211 57.333 -0.122 RESID 81 (F): CB 40.620 40.620 41.856 -1.236 RESID 81 (F): H 8.018 8.018 7.298 0.720 RESID 82 (Q): N 126.480 126.480 121.308 5.172 RESID 82 (Q): HA 4.890 4.890 4.698 0.192 RESID 82 (Q): C 172.700 172.700 173.563 -0.863 RESID 82 (Q): CA 54.177 54.177 52.535 1.642 RESID 82 (Q): CB 32.600 32.600 30.601 1.999 RESID 82 (Q): H 9.588 9.588 7.486 2.102 RESID 83 (P): HA 4.373 4.373 4.358 0.015 RESID 83 (P): C 178.163 178.163 176.628 1.535 RESID 83 (P): CA 63.691 63.691 64.412 -0.721 RESID 83 (P): CB 31.865 31.865 32.664 -0.799 RESID 84 (N): N 116.900 116.900 115.621 1.279 RESID 84 (N): HA 4.769 4.769 4.759 0.010 RESID 84 (N): C 173.332 173.332 173.544 -0.212 RESID 84 (N): CA 52.560 52.560 53.150 -0.590 RESID 84 (N): CB 39.260 39.260 40.006 -0.746 RESID 84 (N): H 8.578 8.578 7.801 0.777 RESID 85 (L): N 124.380 124.380 122.177 2.203 RESID 85 (L): HA 4.046 4.046 4.178 -0.132 RESID 85 (L): C 175.880 175.880 175.794 0.086 RESID 85 (L): CA 55.842 55.842 55.053 0.789 RESID 85 (L): CB 42.300 42.300 42.963 -0.663 RESID 85 (L): H 7.240 7.240 7.570 -0.330 RESID 86 (R): N 128.715 128.715 124.228 4.487 RESID 86 (R): HA 5.794 5.794 5.192 0.602 RESID 86 (R): C 175.554 175.554 174.838 0.716 RESID 86 (R): CA 54.442 54.442 53.462 0.981 RESID 86 (R): CB 32.873 32.873 33.965 -1.092 RESID 86 (R): H 7.732 7.732 7.897 -0.165 RESID 87 (Y): N 117.420 117.420 120.394 -2.974 RESID 87 (Y): HA 6.765 6.765 5.638 1.127 RESID 87 (Y): C 172.931 172.931 173.186 -0.255 RESID 87 (Y): CA 55.261 55.261 56.288 -1.027 RESID 87 (Y): CB 44.938 44.938 42.093 2.845 RESID 87 (Y): H 8.783 8.783 8.226 0.557 RESID 88 (G): N 107.765 107.765 105.416 2.349 RESID 88 (G): C 172.621 172.621 170.764 1.857 RESID 88 (G): CA 43.861 43.861 42.667 1.194 RESID 88 (G): H 8.905 8.905 8.449 0.456 RESID 89 (V): N 118.180 118.180 118.378 -0.198 RESID 89 (V): HA 5.001 5.001 4.701 0.300 RESID 89 (V): C 172.939 172.939 172.771 0.168 RESID 89 (V): CA 60.999 60.999 59.957 1.042 RESID 89 (V): CB 36.398 36.398 34.936 1.462 RESID 89 (V): H 7.499 7.499 7.962 -0.463 RESID 90 (I): N 125.000 125.000 126.936 -1.936 RESID 90 (I): HA 4.127 4.127 4.041 0.086 RESID 90 (I): C 173.099 173.099 173.506 -0.407 RESID 90 (I): CA 60.488 60.488 59.749 0.739 RESID 90 (I): CB 40.398 40.398 39.965 0.433 RESID 90 (I): H 8.810 8.810 8.675 0.135 RESID 91 (A): N 129.036 129.036 129.759 -0.723 RESID 91 (A): HA 5.326 5.326 5.368 -0.042 RESID 91 (A): C 174.000 174.000 175.801 -1.801 RESID 91 (A): CA 49.000 49.000 49.699 -0.699 RESID 91 (A): CB 22.100 22.100 21.097 1.003 RESID 91 (A): H 9.253 9.253 8.820 0.433 RESID 92 (L): HA 4.931 4.931 4.994 -0.063 RESID 92 (L): C 177.366 177.366 176.766 0.600 RESID 92 (L): CA 54.917 54.917 54.246 0.671 RESID 92 (L): CB 43.400 43.400 46.474 -3.074 RESID 93 (G): N 110.663 110.663 108.534 2.129 RESID 93 (G): C 172.029 172.029 171.723 0.306 RESID 93 (G): CA 45.730 45.730 46.204 -0.474 RESID 93 (G): H 8.687 8.687 8.846 -0.159 RESID 94 (D): N 119.304 119.304 121.156 -1.852 RESID 94 (D): HA 5.260 5.260 5.626 -0.366 RESID 94 (D): C 176.978 176.978 177.501 -0.523 RESID 94 (D): CA 53.607 53.607 51.982 1.625 RESID 94 (D): CB 43.000 43.000 42.409 0.591 RESID 94 (D): H 8.129 8.129 8.522 -0.393 RESID 95 (S): N 123.897 123.897 122.680 1.217 RESID 95 (S): HA 3.895 3.895 4.148 -0.253 RESID 95 (S): C 175.243 175.243 175.237 0.006 RESID 95 (S): CA 60.183 60.183 60.112 0.070 RESID 95 (S): CB 61.700 61.700 62.862 -1.163 RESID 95 (S): H 8.878 8.878 9.414 -0.536 RESID 96 (S): N 119.248 119.248 115.521 3.727 RESID 96 (S): HA 4.209 4.209 4.319 -0.110 RESID 96 (S): C 173.900 173.900 174.860 -0.960 RESID 96 (S): CA 60.197 60.197 59.580 0.617 RESID 96 (S): CB 63.000 63.000 63.683 -0.683 RESID 96 (S): H 9.124 9.124 8.358 0.766 RESID 97 (Y): N 120.889 120.889 120.814 0.075 RESID 97 (Y): HA 4.888 4.888 4.469 0.419 RESID 97 (Y): C 175.972 175.972 177.641 -1.669 RESID 97 (Y): CA 55.750 55.750 58.644 -2.894 RESID 97 (Y): CB 39.820 39.820 39.006 0.814 RESID 97 (Y): H 7.664 7.664 8.033 -0.369 RESID 98 (V): N 116.952 116.952 121.992 -5.040 RESID 98 (V): HA 4.060 4.060 3.798 0.262 RESID 98 (V): C 175.969 175.969 176.547 -0.578 RESID 98 (V): CA 62.840 62.840 64.953 -2.113 RESID 98 (V): CB 32.600 32.600 31.561 1.039 RESID 98 (V): H 7.970 7.970 8.530 -0.560 RESID 99 (N): N 118.156 118.156 116.660 1.496 RESID 99 (N): HA 4.511 4.511 4.933 -0.422 RESID 99 (N): C 174.329 174.329 175.841 -1.512 RESID 99 (N): CA 53.031 53.031 53.287 -0.256 RESID 99 (N): CB 37.238 37.238 39.051 -1.813 RESID 99 (N): H 8.296 8.296 8.149 0.147 RESID 100 (F): N 118.649 118.649 119.935 -1.286 RESID 100 (F): HA 4.415 4.415 4.006 0.409 RESID 100 (F): C 174.400 174.400 175.516 -1.116 RESID 100 (F): CA 58.190 58.190 61.732 -3.542 RESID 100 (F): CB 39.679 39.679 37.909 1.770 RESID 100 (F): H 7.855 7.855 7.777 0.078 RESID 101 (C): HA 3.585 3.585 4.225 -0.640 RESID 101 (C): CA 62.740 62.740 57.732 5.008 RESID 101 (C): CB 26.000 26.000 26.959 -0.959 RESID 101 (C): H 9.240 9.240 8.025 1.215 RESID 102 (N): HA 4.220 4.220 4.445 -0.225 RESID 102 (N): CA 57.200 57.200 56.016 1.184 RESID 102 (N): CB 38.600 38.600 38.494 0.106 RESID 102 (N): H 8.300 8.300 8.877 -0.577 RESID 103 (G): C 175.690 175.690 175.790 -0.100 RESID 103 (G): CA 47.350 47.350 47.023 0.327 RESID 104 (G): N 106.150 106.150 109.608 -3.458 RESID 104 (G): C 174.570 174.570 176.206 -1.636 RESID 104 (G): CA 47.350 47.350 46.331 1.018 RESID 104 (G): H 7.108 7.108 7.688 -0.580 RESID 105 (K): N 120.732 120.732 122.148 -1.416 RESID 105 (K): HA 3.937 3.937 3.999 -0.062 RESID 105 (K): C 179.706 179.706 179.134 0.572 RESID 105 (K): CA 60.308 60.308 59.890 0.418 RESID 105 (K): CB 31.797 31.797 32.232 -0.435 RESID 105 (K): H 7.708 7.708 7.547 0.161 RESID 106 (Q): N 119.087 119.087 118.240 0.847 RESID 106 (Q): HA 4.142 4.142 4.177 -0.035 RESID 106 (Q): C 179.418 179.418 178.446 0.972 RESID 106 (Q): CA 58.875 58.875 58.304 0.571 RESID 106 (Q): CB 28.759 28.759 28.101 0.658 RESID 106 (Q): H 8.738 8.738 8.482 0.256 RESID 107 (F): N 123.088 123.088 121.003 2.085 RESID 107 (F): HA 4.250 4.250 4.411 -0.161 RESID 107 (F): C 178.403 178.403 177.673 0.730 RESID 107 (F): CA 62.185 62.185 62.182 0.003 RESID 107 (F): CB 39.451 39.451 39.075 0.376 RESID 107 (F): H 7.922 7.922 8.204 -0.282 RESID 108 (D): N 117.118 117.118 120.171 -3.053 RESID 108 (D): HA 4.374 4.374 4.439 -0.065 RESID 108 (D): C 176.973 176.973 177.993 -1.020 RESID 108 (D): CA 58.429 58.429 57.778 0.651 RESID 108 (D): CB 44.123 44.123 41.243 2.880 RESID 108 (D): H 8.305 8.305 8.179 0.126 RESID 109 (A): N 118.590 118.590 122.615 -4.025 RESID 109 (A): HA 4.050 4.050 4.009 0.041 RESID 109 (A): C 180.430 180.430 179.256 1.174 RESID 109 (A): CA 55.196 55.196 55.146 0.050 RESID 109 (A): CB 18.107 18.107 18.496 -0.389 RESID 109 (A): H 8.332 8.332 8.215 0.117 RESID 110 (L): N 120.402 120.402 120.449 -0.047 RESID 110 (L): HA 4.085 4.085 3.839 0.246 RESID 110 (L): C 177.801 177.801 178.890 -1.089 RESID 110 (L): CA 57.640 57.640 57.550 0.090 RESID 110 (L): CB 41.756 41.756 40.903 0.853 RESID 110 (L): H 7.868 7.868 7.986 -0.118 RESID 111 (L): N 116.945 116.945 116.750 0.195 RESID 111 (L): HA 3.718 3.718 3.726 -0.008 RESID 111 (L): C 179.838 179.838 179.111 0.727 RESID 111 (L): CA 57.965 57.965 57.693 0.272 RESID 111 (L): CB 38.860 38.860 41.124 -2.264 RESID 111 (L): H 7.704 7.704 7.473 0.231 RESID 112 (Q): N 118.484 118.484 117.041 1.443 RESID 112 (Q): HA 4.141 4.141 4.073 0.068 RESID 112 (Q): C 181.218 181.218 178.382 2.836 RESID 112 (Q): CA 58.966 58.966 57.691 1.276 RESID 112 (Q): CB 29.260 29.260 28.235 1.025 RESID 112 (Q): H 8.441 8.441 8.048 0.393 RESID 113 (E): N 122.905 122.905 117.515 5.390 RESID 113 (E): HA 4.181 4.181 4.092 0.089 RESID 113 (E): C 178.001 178.001 177.601 0.400 RESID 113 (E): CA 58.985 58.985 58.005 0.980 RESID 113 (E): CB 29.270 29.270 29.371 -0.101 RESID 113 (E): H 8.305 8.305 7.881 0.424 RESID 114 (Q): N 117.332 117.332 118.862 -1.530 RESID 114 (Q): HA 4.595 4.595 4.272 0.323 RESID 114 (Q): C 174.538 174.538 177.063 -2.525 RESID 114 (Q): CA 56.417 56.417 57.735 -1.318 RESID 114 (Q): CB 25.830 25.830 30.502 -4.672 RESID 114 (Q): H 7.520 7.520 7.543 -0.023 RESID 115 (S): N 109.100 109.100 109.174 -0.074 RESID 115 (S): HA 4.200 4.200 4.445 -0.245 RESID 115 (S): C 172.302 172.302 173.847 -1.545 RESID 115 (S): CA 60.400 60.400 58.347 2.053 RESID 115 (S): CB 61.325 61.325 64.417 -3.092 RESID 115 (S): H 7.950 7.950 7.994 -0.044 RESID 116 (A): N 121.059 121.059 126.125 -5.066 RESID 116 (A): HA 4.794 4.794 4.132 0.662 RESID 116 (A): C 176.774 176.774 176.151 0.623 RESID 116 (A): CA 51.690 51.690 52.779 -1.089 RESID 116 (A): CB 21.365 21.365 20.128 1.237 RESID 116 (A): H 7.813 7.813 7.509 0.304 RESID 117 (Q): N 118.000 118.000 118.525 -0.525 RESID 117 (Q): HA 4.618 4.618 4.677 -0.059 RESID 117 (Q): C 173.769 173.769 175.235 -1.466 RESID 117 (Q): CA 54.556 54.556 54.754 -0.198 RESID 117 (Q): CB 30.735 30.735 31.869 -1.134 RESID 117 (Q): H 8.591 8.591 8.273 0.318 RESID 118 (R): N 127.947 127.947 120.948 6.999 RESID 118 (R): HA 3.308 3.308 5.252 -1.944 RESID 118 (R): C 176.758 176.758 175.332 1.426 RESID 118 (R): CA 56.186 56.186 54.833 1.353 RESID 118 (R): CB 30.310 30.310 33.171 -2.861 RESID 118 (R): H 8.659 8.659 8.626 0.033 RESID 119 (V): N 131.939 131.939 122.302 9.637 RESID 119 (V): HA 4.113 4.113 4.403 -0.290 RESID 119 (V): C 176.775 176.775 176.559 0.216 RESID 119 (V): CA 62.174 62.174 62.261 -0.087 RESID 119 (V): CB 32.394 32.394 33.995 -1.601 RESID 119 (V): H 9.520 9.520 8.669 0.851 RESID 120 (G): N 116.074 116.074 115.629 0.445 RESID 120 (G): C 172.757 172.757 173.640 -0.883 RESID 120 (G): CA 43.898 43.898 45.182 -1.284 RESID 120 (G): H 8.755 8.755 8.407 0.348 RESID 121 (E): N 118.754 118.754 121.178 -2.424 RESID 121 (E): HA 4.666 4.666 4.815 -0.149 RESID 121 (E): C 177.419 177.419 176.775 0.644 RESID 121 (E): CA 54.491 54.491 54.753 -0.262 RESID 121 (E): CB 31.498 31.498 31.308 0.189 RESID 121 (E): H 8.594 8.594 8.428 0.166 RESID 122 (M): N 122.642 122.642 121.914 0.728 RESID 122 (M): HA 4.415 4.415 4.815 -0.400 RESID 122 (M): C 175.351 175.351 174.910 0.441 RESID 122 (M): CA 57.024 57.024 54.942 2.082 RESID 122 (M): CB 34.210 34.210 33.195 1.015 RESID 122 (M): H 8.892 8.892 8.553 0.339 RESID 123 (L): N 129.535 129.535 122.334 7.201 RESID 123 (L): HA 4.350 4.350 4.383 -0.033 RESID 123 (L): C 173.124 173.124 174.309 -1.185 RESID 123 (L): CA 53.739 53.739 53.281 0.458 RESID 123 (L): CB 41.078 41.078 42.404 -1.326 RESID 123 (L): H 7.868 7.868 7.439 0.429 RESID 124 (L): N 127.120 127.120 125.882 1.238 RESID 124 (L): HA 5.055 5.055 4.720 0.335 RESID 124 (L): C 176.379 176.379 176.073 0.306 RESID 124 (L): CA 53.550 53.550 53.065 0.485 RESID 124 (L): CB 41.378 41.378 43.081 -1.703 RESID 124 (L): H 8.346 8.346 8.172 0.174 RESID 125 (I): N 124.337 124.337 124.578 -0.241 RESID 125 (I): HA 4.180 4.180 4.242 -0.062 RESID 125 (I): C 174.303 174.303 174.751 -0.448 RESID 125 (I): CA 61.100 61.100 60.692 0.408 RESID 125 (I): CB 39.943 39.943 40.961 -1.018 RESID 125 (I): H 8.974 8.974 8.297 0.677 RESID 126 (D): N 127.113 127.113 128.002 -0.889 RESID 126 (D): HA 5.115 5.115 5.364 -0.249 RESID 126 (D): C 176.766 176.766 176.458 0.308 RESID 126 (D): CA 51.847 51.847 52.506 -0.659 RESID 126 (D): CB 41.100 41.100 41.769 -0.669 RESID 126 (D): H 9.397 9.397 8.856 0.541 RESID 127 (A): N 131.178 131.178 130.922 0.256 RESID 127 (A): HA 4.316 4.316 4.573 -0.257 RESID 127 (A): C 178.530 178.530 178.687 -0.157 RESID 127 (A): CA 53.847 53.847 54.024 -0.177 RESID 127 (A): CB 18.792 18.792 19.172 -0.380 RESID 127 (A): H 9.696 9.696 9.157 0.539 RESID 128 (S): N 112.064 112.064 113.198 -1.134 RESID 128 (S): HA 4.224 4.224 4.346 -0.122 RESID 128 (S): C 175.000 175.000 175.409 -0.409 RESID 128 (S): CA 61.246 61.246 60.497 0.749 RESID 128 (S): CB 63.310 63.310 63.598 -0.288 RESID 128 (S): H 8.373 8.373 8.197 0.176 RESID 129 (E): N 119.468 119.468 119.830 -0.362 RESID 129 (E): HA 4.400 4.400 4.435 -0.035 RESID 129 (E): C 175.947 175.947 176.037 -0.090 RESID 129 (E): CA 56.415 56.415 57.015 -0.600 RESID 129 (E): CB 31.730 31.730 31.531 0.199 RESID 129 (E): H 7.267 7.267 7.578 -0.311 RESID 130 (N): N 115.968 115.968 117.832 -1.864 RESID 130 (N): HA 5.166 5.166 5.111 0.055 RESID 130 (N): C 172.000 172.000 173.974 -1.974 RESID 130 (N): CA 50.223 50.223 51.047 -0.824 RESID 130 (N): CB 39.666 39.666 39.838 -0.172 RESID 130 (N): H 8.072 8.072 8.022 0.050 RESID 131 (P): HA 4.550 4.550 4.602 -0.052 RESID 131 (P): C 176.400 176.400 176.647 -0.247 RESID 131 (P): CA 63.500 63.500 63.959 -0.459 RESID 131 (P): CB 32.300 32.300 32.042 0.258 RESID 132 (E): N 119.000 119.000 119.615 -0.615 RESID 132 (E): HA 5.020 5.020 4.757 0.263 RESID 132 (E): C 174.200 174.200 175.253 -1.053 RESID 132 (E): CA 53.000 53.000 52.473 0.527 RESID 132 (E): CB 29.700 29.700 29.456 0.244 RESID 132 (E): H 7.690 7.690 7.963 -0.273 RESID 133 (P): HA 4.000 4.000 4.267 -0.267 RESID 133 (P): C 177.391 177.391 177.908 -0.517 RESID 133 (P): CA 65.469 65.469 64.686 0.783 RESID 133 (P): CB 32.145 32.145 31.900 0.245 RESID 134 (E): N 122.846 122.846 117.330 5.516 RESID 134 (E): HA 5.220 5.220 4.152 1.068 RESID 134 (E): C 178.385 178.385 178.610 -0.225 RESID 134 (E): CA 57.592 57.592 58.801 -1.209 RESID 134 (E): CB 26.590 26.590 28.347 -1.757 RESID 134 (E): H 10.707 10.707 8.727 1.980 RESID 135 (T): N 113.016 113.016 111.635 1.381 RESID 135 (T): HA 4.182 4.182 4.146 0.036 RESID 135 (T): C 176.460 176.460 175.715 0.745 RESID 135 (T): CA 64.752 64.752 65.091 -0.339 RESID 135 (T): CB 69.248 69.248 68.814 0.434 RESID 135 (T): H 8.168 8.168 8.132 0.036 RESID 136 (E): N 118.978 118.978 121.159 -2.181 RESID 136 (E): HA 4.564 4.564 4.518 0.046 RESID 136 (E): C 178.370 178.370 178.552 -0.182 RESID 136 (E): CA 56.913 56.913 57.997 -1.084 RESID 136 (E): CB 32.100 32.100 30.709 1.391 RESID 136 (E): H 7.680 7.680 7.659 0.021 RESID 137 (S): N 116.501 116.501 116.137 0.364 RESID 137 (S): HA 4.033 4.033 4.179 -0.146 RESID 137 (S): C 175.670 175.670 176.647 -0.977 RESID 137 (S): CA 62.330 62.330 62.164 0.166 RESID 137 (S): CB 61.380 61.380 62.943 -1.563 RESID 137 (S): H 8.824 8.824 8.407 0.417 RESID 138 (N): N 123.517 123.517 121.154 2.363 RESID 138 (N): HA 4.591 4.591 4.739 -0.148 RESID 138 (N): C 175.700 175.700 175.387 0.313 RESID 138 (N): CA 57.486 57.486 57.767 -0.281 RESID 138 (N): CB 34.253 34.253 37.056 -2.803 RESID 138 (N): H 8.564 8.564 8.181 0.383 RESID 139 (P): HA 4.455 4.455 4.308 0.147 RESID 139 (P): C 180.033 180.033 178.445 1.588 RESID 139 (P): CA 65.610 65.610 65.278 0.332 RESID 139 (P): CB 30.536 30.536 31.312 -0.776 RESID 140 (W): N 119.700 119.700 121.569 -1.869 RESID 140 (W): HA 4.333 4.333 4.448 -0.115 RESID 140 (W): C 179.195 179.195 178.101 1.094 RESID 140 (W): CA 62.180 62.180 61.695 0.485 RESID 140 (W): CB 30.751 30.751 29.419 1.332 RESID 140 (W): H 7.057 7.057 7.754 -0.697 RESID 141 (V): N 122.879 122.879 118.942 3.937 RESID 141 (V): HA 3.736 3.736 3.640 0.096 RESID 141 (V): C 177.416 177.416 178.295 -0.879 RESID 141 (V): CA 66.716 66.716 67.263 -0.547 RESID 141 (V): CB 31.432 31.432 31.629 -0.197 RESID 141 (V): H 9.629 9.629 8.667 0.962 RESID 142 (E): N 119.965 119.965 120.159 -0.194 RESID 142 (E): HA 3.732 3.732 3.908 -0.176 RESID 142 (E): C 178.800 178.800 178.943 -0.143 RESID 142 (E): CA 59.332 59.332 59.970 -0.638 RESID 142 (E): CB 29.560 29.560 29.570 -0.010 RESID 142 (E): H 8.551 8.551 8.261 0.290 RESID 143 (Q): N 115.364 115.364 119.206 -3.842 RESID 143 (Q): HA 4.290 4.290 3.963 0.327 RESID 143 (Q): C 177.840 177.840 178.111 -0.271 RESID 143 (Q): CA 59.363 59.363 58.740 0.623 RESID 143 (Q): CB 29.362 29.362 28.741 0.621 RESID 143 (Q): H 7.380 7.380 8.079 -0.699 RESID 144 (W): N 126.680 126.680 122.403 4.277 RESID 144 (W): HA 3.334 3.334 3.939 -0.605 RESID 144 (W): C 178.200 178.200 178.476 -0.276 RESID 144 (W): CA 62.960 62.960 60.583 2.377 RESID 144 (W): CB 28.525 28.525 28.201 0.324 RESID 144 (W): H 9.215 9.215 8.539 0.676 RESID 145 (G): N 100.130 100.130 105.449 -5.319 RESID 145 (G): C 177.391 177.391 174.823 2.568 RESID 145 (G): CA 46.760 46.760 47.236 -0.476 RESID 145 (G): H 8.834 8.834 8.671 0.163 RESID 146 (T): N 110.831 110.831 113.640 -2.809 RESID 146 (T): HA 4.319 4.319 4.078 0.241 RESID 146 (T): C 175.574 175.574 175.747 -0.173 RESID 146 (T): CA 63.260 63.260 64.260 -1.000 RESID 146 (T): CB 69.660 69.660 68.619 1.041 RESID 146 (T): H 7.594 7.594 7.493 0.101 RESID 147 (L): N 120.678 120.678 119.866 0.812 RESID 147 (L): HA 4.058 4.058 4.162 -0.104 RESID 147 (L): C 177.176 177.176 176.722 0.454 RESID 147 (L): CA 54.314 54.314 55.611 -1.297 RESID 147 (L): CB 41.228 41.228 41.568 -0.340 RESID 147 (L): H 7.458 7.458 7.543 -0.085 RESID 148 (L): N 117.062 117.062 118.225 -1.163 RESID 148 (L): HA 3.718 3.718 3.682 0.036 RESID 148 (L): C 175.570 175.570 176.477 -0.907 RESID 148 (L): CA 53.951 53.951 54.361 -0.410 RESID 148 (L): CB 39.600 39.600 41.034 -1.434 RESID 148 (L): H 6.482 6.482 6.854 -0.372 N HA C CA CB H RESID 3 (E): 1.680 -0.248 -1.003 0.327 -0.246 -0.103 RESID 4 (I): -4.700 0.447 0.754 -0.222 2.966 -0.358 RESID 5 (G): 4.882 ----- -1.527 0.565 ----- 0.586 RESID 6 (I): 1.060 0.318 -0.532 -0.655 -1.551 -0.063 RESID 7 (F): -0.308 -0.523 -0.634 1.791 1.329 -0.468 RESID 8 (V): ----- 0.432 -0.041 0.392 0.834 ----- RESID 9 (G): -0.698 ----- -0.178 0.534 ----- 0.397 RESID 12 (Y): ----- 0.342 -0.649 -2.122 0.330 ----- RESID 13 (G): 4.433 ----- 1.935 1.307 ----- 0.387 RESID 17 (L): ----- 0.335 0.943 0.422 -0.006 ----- RESID 18 (V): -0.050 -0.299 0.570 1.488 0.918 -0.473 RESID 19 (A): -0.525 -0.143 -1.338 -0.221 1.888 -0.249 RESID 20 (E): 0.745 0.008 1.464 0.352 0.242 0.791 RESID 21 (E): 1.889 -0.049 0.561 0.146 0.245 0.783 RESID 22 (A): -1.611 0.000 -0.560 -0.957 -0.483 -0.411 RESID 23 (E): -0.165 -0.588 -0.275 0.670 -0.700 -0.028 RESID 24 (A): 0.032 -0.057 1.265 0.362 -0.615 -0.286 RESID 25 (I): 0.968 -0.043 0.517 -0.883 0.826 -0.737 RESID 26 (L): -1.305 0.100 0.289 -0.392 -0.108 -0.091 RESID 27 (T): 2.017 0.261 2.673 -0.455 -0.238 0.326 RESID 28 (A): 4.025 0.073 -0.163 0.759 -0.618 0.013 RESID 29 (Q): -0.923 -0.008 -0.432 -0.209 -0.167 -0.902 RESID 30 (G): 0.465 ----- 1.107 -0.096 ----- 0.292 RESID 31 (H): 1.602 0.079 0.813 0.739 0.051 -0.461 RESID 32 (K): 0.976 0.187 0.080 -0.703 -0.250 -0.270 RESID 33 (A): 0.281 0.154 -0.836 -0.651 0.112 0.856 RESID 34 (T): -0.114 -0.436 -2.262 0.958 -0.497 -0.859 RESID 35 (V): 2.199 -0.087 -0.498 -0.110 0.088 -0.179 RESID 36 (F): 0.455 -0.150 -0.165 0.905 0.007 -0.009 RESID 37 (E): -1.108 0.053 -0.209 -0.594 0.624 -0.166 RESID 38 (D): -0.882 0.349 -0.511 0.446 0.041 0.869 RESID 39 (P): ----- 0.203 -0.184 -0.533 1.808 ----- RESID 40 (E): -3.928 0.216 0.148 -0.751 2.058 0.319 RESID 41 (L): -0.351 -0.401 0.819 1.349 -0.381 0.577 RESID 42 (S): -5.047 -0.255 1.116 0.486 -0.796 0.371 RESID 43 (D): -0.587 -0.237 -0.185 1.237 1.892 0.023 RESID 44 (W): -2.977 -0.101 -0.374 0.083 0.562 0.154 RESID 45 (L): -7.069 0.140 0.283 -0.855 -0.150 -1.203 RESID 46 (P): ----- 0.177 -0.595 0.833 0.519 ----- RESID 47 (Y): -3.492 -0.463 -2.507 1.830 0.485 0.179 RESID 48 (Q): -4.217 -0.088 -2.183 0.388 2.064 -0.223 RESID 49 (D): 0.528 0.052 0.446 -2.117 -0.985 -0.590 RESID 50 (K): 4.588 -0.011 -2.415 -0.922 -1.983 0.529 RESID 51 (Y): 2.769 0.448 -0.002 -0.562 0.396 -0.608 RESID 52 (V): -2.796 0.603 -0.142 -2.351 1.185 0.142 RESID 53 (L): 0.771 -0.325 0.609 -0.751 -1.565 0.013 RESID 54 (V): 2.486 -0.339 -0.115 1.299 -1.620 0.268 RESID 55 (V): -0.360 0.106 0.251 -0.437 -0.515 0.048 RESID 56 (T): -4.541 1.007 0.478 -1.838 -0.075 -0.125 RESID 57 (S): ----- 0.260 ----- 0.644 -1.102 -0.106 RESID 58 (T): ----- ----- ----- ----- ----- -0.896 RESID 59 (T): ----- 0.850 ----- -3.481 3.961 1.553 RESID 60 (G): ----- ----- ----- 1.769 ----- ----- RESID 61 (Q): ----- 0.254 0.032 -0.301 1.896 ----- RESID 62 (G): 0.029 ----- -0.365 0.646 ----- -0.173 RESID 63 (D): -0.378 0.314 ----- -0.273 0.913 -0.847 RESID 64 (L): ----- 0.007 ----- 1.318 -0.823 0.311 RESID 65 (P): ----- -0.155 ----- 0.283 -0.060 ----- RESID 66 (D): -0.126 -0.063 ----- 1.140 -0.079 -0.098 RESID 67 (S): ----- 0.009 0.856 0.337 0.138 ----- RESID 68 (I): 1.205 0.628 -1.552 0.002 3.389 0.200 RESID 69 (V): 2.215 -0.008 -0.419 -0.589 1.412 -0.640 RESID 70 (P): ----- -0.023 1.795 0.443 -0.632 ----- RESID 71 (L): -1.139 -0.196 -1.666 0.222 -0.137 0.193 RESID 72 (F): -0.089 -0.228 -1.113 0.095 0.848 -0.811 RESID 73 (Q): -0.745 -0.215 -0.659 -0.784 -0.321 0.554 RESID 74 (G): -1.491 ----- -0.222 0.326 ----- -0.130 RESID 75 (I): 0.897 -0.291 1.494 0.350 0.572 0.056 RESID 76 (K): 0.700 -0.445 -0.280 0.418 0.462 0.244 RESID 77 (D): -2.804 -0.067 0.615 0.133 -0.607 0.228 RESID 78 (S): -3.427 0.323 -0.349 -0.399 0.632 0.234 RESID 79 (L): -0.348 0.412 -2.448 -2.359 -3.124 -0.584 RESID 80 (G): 1.854 ----- -0.057 -0.187 ----- -0.653 RESID 81 (F): 1.987 0.397 1.957 -0.122 -1.236 0.720 RESID 82 (Q): 5.172 0.192 -0.863 1.642 1.999 2.102 RESID 83 (P): ----- 0.015 1.535 -0.721 -0.799 ----- RESID 84 (N): 1.279 0.010 -0.212 -0.590 -0.746 0.777 RESID 85 (L): 2.203 -0.132 0.086 0.789 -0.663 -0.330 RESID 86 (R): 4.487 0.602 0.716 0.981 -1.092 -0.165 RESID 87 (Y): -2.974 1.127 -0.255 -1.027 2.845 0.557 RESID 88 (G): 2.349 ----- 1.857 1.194 ----- 0.456 RESID 89 (V): -0.198 0.300 0.168 1.042 1.462 -0.463 RESID 90 (I): -1.936 0.086 -0.407 0.739 0.433 0.135 RESID 91 (A): -0.723 -0.042 -1.801 -0.699 1.003 0.433 RESID 92 (L): ----- -0.063 0.600 0.671 -3.074 ----- RESID 93 (G): 2.129 ----- 0.306 -0.474 ----- -0.159 RESID 94 (D): -1.852 -0.366 -0.523 1.625 0.591 -0.393 RESID 95 (S): 1.217 -0.253 0.006 0.070 -1.163 -0.536 RESID 96 (S): 3.727 -0.110 -0.960 0.617 -0.683 0.766 RESID 97 (Y): 0.075 0.419 -1.669 -2.894 0.814 -0.369 RESID 98 (V): -5.040 0.262 -0.578 -2.113 1.039 -0.560 RESID 99 (N): 1.496 -0.422 -1.512 -0.256 -1.813 0.147 RESID 100 (F): -1.286 0.409 -1.116 -3.542 1.770 0.078 RESID 101 (C): ----- -0.640 ----- 5.008 -0.959 1.215 RESID 102 (N): ----- -0.225 ----- 1.184 0.106 -0.577 RESID 103 (G): ----- ----- -0.100 0.327 ----- ----- RESID 104 (G): -3.458 ----- -1.636 1.018 ----- -0.580 RESID 105 (K): -1.416 -0.062 0.572 0.418 -0.435 0.161 RESID 106 (Q): 0.847 -0.035 0.972 0.571 0.658 0.256 RESID 107 (F): 2.085 -0.161 0.730 0.003 0.376 -0.282 RESID 108 (D): -3.053 -0.065 -1.020 0.651 2.880 0.126 RESID 109 (A): -4.025 0.041 1.174 0.050 -0.389 0.117 RESID 110 (L): -0.047 0.246 -1.089 0.090 0.853 -0.118 RESID 111 (L): 0.195 -0.008 0.727 0.272 -2.264 0.231 RESID 112 (Q): 1.443 0.068 2.836 1.276 1.025 0.393 RESID 113 (E): 5.390 0.089 0.400 0.980 -0.101 0.424 RESID 114 (Q): -1.530 0.323 -2.525 -1.318 -4.672 -0.023 RESID 115 (S): -0.074 -0.245 -1.545 2.053 -3.092 -0.044 RESID 116 (A): -5.066 0.662 0.623 -1.089 1.237 0.304 RESID 117 (Q): -0.525 -0.059 -1.466 -0.198 -1.134 0.318 RESID 118 (R): 6.999 -1.944 1.426 1.353 -2.861 0.033 RESID 119 (V): 9.637 -0.290 0.216 -0.087 -1.601 0.851 RESID 120 (G): 0.445 ----- -0.883 -1.284 ----- 0.348 RESID 121 (E): -2.424 -0.149 0.644 -0.262 0.189 0.166 RESID 122 (M): 0.728 -0.400 0.441 2.082 1.015 0.339 RESID 123 (L): 7.201 -0.033 -1.185 0.458 -1.326 0.429 RESID 124 (L): 1.238 0.335 0.306 0.485 -1.703 0.174 RESID 125 (I): -0.241 -0.062 -0.448 0.408 -1.018 0.677 RESID 126 (D): -0.889 -0.249 0.308 -0.659 -0.669 0.541 RESID 127 (A): 0.256 -0.257 -0.157 -0.177 -0.380 0.539 RESID 128 (S): -1.134 -0.122 -0.409 0.749 -0.288 0.176 RESID 129 (E): -0.362 -0.035 -0.090 -0.600 0.199 -0.311 RESID 130 (N): -1.864 0.055 -1.974 -0.824 -0.172 0.050 RESID 131 (P): ----- -0.052 -0.247 -0.459 0.258 ----- RESID 132 (E): -0.615 0.263 -1.053 0.527 0.244 -0.273 RESID 133 (P): ----- -0.267 -0.517 0.783 0.245 ----- RESID 134 (E): 5.516 1.068 -0.225 -1.209 -1.757 1.980 RESID 135 (T): 1.381 0.036 0.745 -0.339 0.434 0.036 RESID 136 (E): -2.181 0.046 -0.182 -1.084 1.391 0.021 RESID 137 (S): 0.364 -0.146 -0.977 0.166 -1.563 0.417 RESID 138 (N): 2.363 -0.148 0.313 -0.281 -2.803 0.383 RESID 139 (P): ----- 0.147 1.588 0.332 -0.776 ----- RESID 140 (W): -1.869 -0.115 1.094 0.485 1.332 -0.697 RESID 141 (V): 3.937 0.096 -0.879 -0.547 -0.197 0.962 RESID 142 (E): -0.194 -0.176 -0.143 -0.638 -0.010 0.290 RESID 143 (Q): -3.842 0.327 -0.271 0.623 0.621 -0.699 RESID 144 (W): 4.277 -0.605 -0.276 2.377 0.324 0.676 RESID 145 (G): -5.319 ----- 2.568 -0.476 ----- 0.163 RESID 146 (T): -2.809 0.241 -0.173 -1.000 1.041 0.101 RESID 147 (L): 0.812 -0.104 0.454 -1.297 -0.340 -0.085 RESID 148 (L): -1.163 0.036 -0.907 -0.410 -1.434 -0.372 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 119 Average Difference: -0.089 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 154 Average Difference: -0.029 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 132 Average Difference: 0.115 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 141 Average Difference: -0.051 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 127 Average Difference: 0.010 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 125 Average Difference: -0.078 +/- 0.541 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.750 -0.521 RESID 2 (A): C 173.315 173.315 175.902 -2.587 RESID 2 (A): CA 51.580 51.580 51.548 0.032 RESID 2 (A): CB 20.223 20.223 20.443 -0.220 RESID 3 (E): N 121.874 121.874 119.418 2.456 RESID 3 (E): HA 5.274 5.274 5.476 -0.202 RESID 3 (E): C 174.545 174.545 175.483 -0.938 RESID 3 (E): CA 55.850 55.850 55.588 0.262 RESID 3 (E): CB 31.720 31.720 31.947 -0.227 RESID 3 (E): H 8.696 8.696 8.775 -0.079 RESID 4 (I): N 120.672 120.672 125.325 -4.653 RESID 4 (I): HA 5.109 5.109 4.727 0.382 RESID 4 (I): C 175.463 175.463 174.766 0.697 RESID 4 (I): CA 59.833 59.833 60.163 -0.330 RESID 4 (I): CB 43.670 43.670 40.843 2.827 RESID 4 (I): H 8.860 8.860 9.206 -0.346 RESID 5 (G): N 119.310 119.310 114.519 4.791 RESID 5 (G): C 171.260 171.260 172.905 -1.645 RESID 5 (G): CA 43.820 43.820 43.365 0.454 RESID 5 (G): H 8.469 8.469 7.980 0.489 RESID 6 (I): N 126.915 126.915 125.999 0.916 RESID 6 (I): HA 5.190 5.190 4.899 0.291 RESID 6 (I): C 173.901 173.901 174.504 -0.603 RESID 6 (I): CA 60.000 60.000 60.733 -0.733 RESID 6 (I): CB 38.000 38.000 39.658 -1.658 RESID 6 (I): H 9.056 9.056 9.218 -0.162 RESID 7 (F): N 127.354 127.354 127.704 -0.350 RESID 7 (F): HA 4.512 4.512 4.993 -0.481 RESID 7 (F): C 174.230 174.230 174.924 -0.694 RESID 7 (F): CA 58.410 58.410 56.498 1.912 RESID 7 (F): CB 41.728 41.728 40.056 1.672 RESID 7 (F): H 8.960 8.960 9.450 -0.490 RESID 8 (V): HA 5.060 5.060 4.770 0.290 RESID 8 (V): C 175.450 175.450 176.136 -0.686 RESID 8 (V): CA 61.200 61.200 60.704 0.496 RESID 8 (V): CB 34.437 34.437 33.475 0.962 RESID 9 (G): N 115.000 115.000 119.414 -4.414 RESID 9 (G): C 173.150 173.150 172.589 0.561 RESID 9 (G): CA 45.000 45.000 44.699 0.301 RESID 9 (G): H 9.393 9.393 9.087 0.306 RESID 12 (Y): HA 4.695 4.695 4.727 -0.032 RESID 12 (Y): C 176.560 176.560 175.256 1.304 RESID 12 (Y): CA 57.750 57.750 59.012 -1.262 RESID 12 (Y): CB 38.000 38.000 41.110 -3.110 RESID 13 (G): N 109.870 109.870 111.901 -2.031 RESID 13 (G): C 175.930 175.930 172.980 2.950 RESID 13 (G): CA 46.000 46.000 45.603 0.397 RESID 13 (G): H 8.500 8.500 7.721 0.779 RESID 17 (L): HA 4.230 4.230 4.104 0.126 RESID 17 (L): C 179.210 179.210 178.220 0.990 RESID 17 (L): CA 58.400 58.400 57.721 0.679 RESID 17 (L): CB 41.300 41.300 41.385 -0.085 RESID 18 (V): N 117.231 117.231 117.199 0.032 RESID 18 (V): HA 3.323 3.323 3.631 -0.308 RESID 18 (V): C 178.460 178.460 177.911 0.549 RESID 18 (V): CA 66.866 66.866 65.446 1.420 RESID 18 (V): CB 31.460 31.460 30.527 0.933 RESID 18 (V): H 7.645 7.645 8.147 -0.502 RESID 19 (A): N 121.820 121.820 122.174 -0.354 RESID 19 (A): HA 3.816 3.816 3.958 -0.142 RESID 19 (A): C 178.180 178.180 179.389 -1.209 RESID 19 (A): CA 55.576 55.576 55.717 -0.140 RESID 19 (A): CB 20.000 20.000 18.097 1.903 RESID 19 (A): H 8.010 8.010 8.296 -0.286 RESID 20 (E): N 118.960 118.960 118.395 0.565 RESID 20 (E): HA 4.016 4.016 3.985 0.031 RESID 20 (E): C 180.950 180.950 179.368 1.582 RESID 20 (E): CA 59.666 59.666 59.384 0.282 RESID 20 (E): CB 29.300 29.300 29.275 0.025 RESID 20 (E): H 8.700 8.700 7.947 0.753 RESID 21 (E): N 121.371 121.371 119.618 1.753 RESID 21 (E): HA 4.044 4.044 4.093 -0.049 RESID 21 (E): C 179.419 179.419 178.758 0.661 RESID 21 (E): CA 59.310 59.310 59.176 0.134 RESID 21 (E): CB 29.561 29.561 29.325 0.236 RESID 21 (E): H 8.632 8.632 7.961 0.671 RESID 22 (A): N 121.329 121.329 122.914 -1.585 RESID 22 (A): HA 4.058 4.058 4.065 -0.007 RESID 22 (A): C 178.823 178.823 179.362 -0.539 RESID 22 (A): CA 54.677 54.677 55.613 -0.936 RESID 22 (A): CB 17.643 17.643 18.141 -0.498 RESID 22 (A): H 8.182 8.182 8.608 -0.426 RESID 23 (E): N 119.035 119.035 119.271 -0.236 RESID 23 (E): HA 3.404 3.404 4.004 -0.600 RESID 23 (E): C 178.375 178.375 178.677 -0.302 RESID 23 (E): CA 60.308 60.308 59.686 0.622 RESID 23 (E): CB 28.930 28.930 29.634 -0.704 RESID 23 (E): H 8.387 8.387 8.484 -0.097 RESID 24 (A): N 122.207 122.207 122.154 0.053 RESID 24 (A): HA 4.030 4.030 4.097 -0.067 RESID 24 (A): C 181.132 181.132 179.877 1.255 RESID 24 (A): CA 55.487 55.487 55.111 0.376 RESID 24 (A): CB 18.000 18.000 18.629 -0.629 RESID 24 (A): H 7.535 7.535 7.860 -0.325 RESID 25 (I): N 121.059 121.059 120.036 1.023 RESID 25 (I): HA 3.664 3.664 3.706 -0.042 RESID 25 (I): C 178.419 178.419 177.916 0.503 RESID 25 (I): CA 65.108 65.108 66.033 -0.925 RESID 25 (I): CB 38.963 38.963 38.112 0.851 RESID 25 (I): H 7.800 7.800 8.538 -0.738 RESID 26 (L): N 119.307 119.307 120.417 -1.110 RESID 26 (L): HA 4.176 4.176 4.163 0.013 RESID 26 (L): C 179.863 179.863 179.696 0.167 RESID 26 (L): CA 57.946 57.946 58.276 -0.331 RESID 26 (L): CB 41.140 41.140 41.333 -0.193 RESID 26 (L): H 8.509 8.509 8.629 -0.120 RESID 27 (T): N 117.830 117.830 116.154 1.676 RESID 27 (T): HA 4.524 4.524 4.404 0.120 RESID 27 (T): C 179.027 179.027 176.291 2.736 RESID 27 (T): CA 66.000 66.000 66.550 -0.550 RESID 27 (T): CB 68.600 68.600 68.492 0.108 RESID 27 (T): H 8.796 8.796 8.604 0.192 RESID 28 (A): N 126.313 126.313 122.707 3.606 RESID 28 (A): HA 4.205 4.205 4.167 0.038 RESID 28 (A): C 179.360 179.360 179.192 0.168 RESID 28 (A): CA 55.000 55.000 54.258 0.742 RESID 28 (A): CB 17.650 17.650 18.234 -0.584 RESID 28 (A): H 7.832 7.832 7.812 0.020 RESID 29 (Q): N 115.527 115.527 116.623 -1.096 RESID 29 (Q): HA 4.127 4.127 4.105 0.022 RESID 29 (Q): C 176.547 176.547 177.010 -0.463 RESID 29 (Q): CA 56.563 56.563 57.258 -0.695 RESID 29 (Q): CB 29.410 29.410 29.688 -0.278 RESID 29 (Q): H 7.353 7.353 8.058 -0.705 RESID 30 (G): N 105.961 105.961 103.926 2.035 RESID 30 (G): C 174.785 174.785 174.081 0.704 RESID 30 (G): CA 44.500 44.500 44.577 -0.077 RESID 30 (G): H 7.923 7.923 7.659 0.264 RESID 31 (H): N 119.471 119.471 118.934 0.537 RESID 31 (H): HA 4.835 4.835 4.687 0.148 RESID 31 (H): C 174.665 174.665 173.967 0.698 RESID 31 (H): CA 55.842 55.842 55.604 0.238 RESID 31 (H): CB 32.000 32.000 31.718 0.282 RESID 31 (H): H 7.558 7.558 8.221 -0.663 RESID 32 (K): N 121.854 121.854 121.246 0.608 RESID 32 (K): HA 4.723 4.723 4.566 0.157 RESID 32 (K): C 174.466 174.466 174.615 -0.149 RESID 32 (K): CA 54.865 54.865 54.426 0.439 RESID 32 (K): CB 32.960 32.960 32.172 0.787 RESID 32 (K): H 8.665 8.665 8.892 -0.227 RESID 33 (A): N 130.188 130.188 129.170 1.018 RESID 33 (A): HA 5.818 5.818 5.566 0.252 RESID 33 (A): C 175.567 175.567 176.583 -1.016 RESID 33 (A): CA 49.976 49.976 50.879 -0.903 RESID 33 (A): CB 22.297 22.297 21.334 0.963 RESID 33 (A): H 8.837 8.837 7.911 0.926 RESID 34 (T): N 117.164 117.164 116.928 0.236 RESID 34 (T): HA 4.359 4.359 4.791 -0.432 RESID 34 (T): C 171.315 171.315 173.132 -1.817 RESID 34 (T): CA 61.840 61.840 61.074 0.766 RESID 34 (T): CB 71.800 71.800 72.608 -0.808 RESID 34 (T): H 7.826 7.826 8.675 -0.849 RESID 35 (V): N 126.650 126.650 124.564 2.086 RESID 35 (V): HA 4.183 4.183 4.351 -0.168 RESID 35 (V): C 174.675 174.675 175.350 -0.675 RESID 35 (V): CA 61.928 61.928 62.305 -0.377 RESID 35 (V): CB 32.650 32.650 32.246 0.404 RESID 35 (V): H 8.496 8.496 8.575 -0.079 RESID 36 (F): N 127.630 127.630 127.327 0.303 RESID 36 (F): HA 4.551 4.551 4.692 -0.141 RESID 36 (F): C 174.347 174.347 174.571 -0.224 RESID 36 (F): CA 57.482 57.482 56.635 0.847 RESID 36 (F): CB 40.165 40.165 41.264 -1.099 RESID 36 (F): H 9.164 9.164 9.243 -0.079 RESID 37 (E): N 123.516 123.516 124.008 -0.492 RESID 37 (E): HA 4.470 4.470 4.465 0.005 RESID 37 (E): C 175.954 175.954 176.029 -0.075 RESID 37 (E): CA 55.719 55.719 56.014 -0.295 RESID 37 (E): CB 31.460 31.460 31.323 0.137 RESID 37 (E): H 8.455 8.455 8.569 -0.114 RESID 38 (D): N 120.395 120.395 121.724 -1.329 RESID 38 (D): HA 4.833 4.833 4.442 0.391 RESID 38 (D): C 173.920 173.920 174.604 -0.684 RESID 38 (D): CA 54.477 54.477 54.103 0.374 RESID 38 (D): CB 40.604 40.604 40.565 0.039 RESID 38 (D): H 9.602 9.602 8.661 0.941 RESID 39 (P): HA 4.680 4.680 4.644 0.036 RESID 39 (P): C 176.274 176.274 176.257 0.017 RESID 39 (P): CA 62.984 62.984 63.390 -0.406 RESID 39 (P): CB 34.400 34.400 33.285 1.115 RESID 40 (E): N 119.026 119.026 120.343 -1.317 RESID 40 (E): HA 4.728 4.728 4.503 0.225 RESID 40 (E): C 177.827 177.827 178.796 -0.969 RESID 40 (E): CA 53.970 53.970 54.632 -0.661 RESID 40 (E): CB 33.400 33.400 31.081 2.319 RESID 40 (E): H 9.178 9.178 8.880 0.298 RESID 41 (L): N 123.708 123.708 123.551 0.157 RESID 41 (L): HA 3.894 3.894 4.236 -0.342 RESID 41 (L): C 178.730 178.730 177.545 1.185 RESID 41 (L): CA 58.407 58.407 57.508 0.899 RESID 41 (L): CB 41.653 41.653 41.681 -0.028 RESID 41 (L): H 9.160 9.160 8.661 0.499 RESID 42 (S): N 110.500 110.500 113.712 -3.212 RESID 42 (S): HA 4.010 4.010 4.246 -0.236 RESID 42 (S): C 176.300 176.300 175.203 1.097 RESID 42 (S): CA 61.600 61.600 60.812 0.788 RESID 42 (S): CB 62.140 62.140 62.866 -0.726 RESID 42 (S): H 8.415 8.415 8.512 -0.097 RESID 43 (D): N 119.770 119.770 120.409 -0.639 RESID 43 (D): HA 4.457 4.457 4.723 -0.266 RESID 43 (D): C 176.150 176.150 176.227 -0.077 RESID 43 (D): CA 56.750 56.750 55.932 0.818 RESID 43 (D): CB 42.700 42.700 41.110 1.590 RESID 43 (D): H 7.690 7.690 8.079 -0.389 RESID 44 (W): N 118.500 118.500 121.401 -2.901 RESID 44 (W): HA 4.210 4.210 4.642 -0.432 RESID 44 (W): C 177.150 177.150 177.377 -0.227 RESID 44 (W): CA 59.387 59.387 58.803 0.584 RESID 44 (W): CB 30.310 30.310 30.532 -0.222 RESID 44 (W): H 7.464 7.464 7.725 -0.261 RESID 45 (L): N 114.100 114.100 121.369 -7.269 RESID 45 (L): HA 4.175 4.175 4.063 0.112 RESID 45 (L): C 176.300 176.300 175.624 0.676 RESID 45 (L): CA 59.560 59.560 60.286 -0.726 RESID 45 (L): CB 39.220 39.220 39.430 -0.210 RESID 45 (L): H 7.550 7.550 8.384 -0.834 RESID 46 (P): HA 4.380 4.380 4.232 0.148 RESID 46 (P): C 176.799 176.799 177.213 -0.414 RESID 46 (P): CA 65.287 65.287 64.709 0.578 RESID 46 (P): CB 31.600 31.600 31.183 0.417 RESID 47 (Y): N 113.790 113.790 115.869 -2.079 RESID 47 (Y): HA 4.120 4.120 4.648 -0.528 RESID 47 (Y): C 175.730 175.730 177.822 -2.092 RESID 47 (Y): CA 59.200 59.200 57.156 2.044 RESID 47 (Y): CB 38.016 38.016 37.404 0.612 RESID 47 (Y): H 8.291 8.291 8.237 0.054 RESID 48 (Q): N 116.524 116.524 120.182 -3.658 RESID 48 (Q): HA 3.885 3.885 3.930 -0.045 RESID 48 (Q): C 174.381 174.381 176.172 -1.791 RESID 48 (Q): CA 59.826 59.826 59.680 0.146 RESID 48 (Q): CB 31.000 31.000 28.800 2.200 RESID 48 (Q): H 7.300 7.300 7.438 -0.138 RESID 49 (D): N 114.657 114.657 113.758 0.899 RESID 49 (D): HA 4.687 4.687 4.605 0.082 RESID 49 (D): C 176.307 176.307 175.690 0.617 RESID 49 (D): CA 51.735 51.735 53.893 -2.158 RESID 49 (D): CB 40.200 40.200 41.165 -0.965 RESID 49 (D): H 7.854 7.854 8.443 -0.589 RESID 50 (K): N 123.514 123.514 119.274 4.240 RESID 50 (K): HA 4.590 4.590 4.312 0.278 RESID 50 (K): C 172.964 172.964 175.437 -2.473 RESID 50 (K): CA 54.693 54.693 55.964 -1.270 RESID 50 (K): CB 33.355 33.355 34.436 -1.081 RESID 50 (K): H 7.833 7.833 7.104 0.729 RESID 51 (Y): N 118.375 118.375 115.773 2.602 RESID 51 (Y): HA 6.055 6.055 5.619 0.436 RESID 51 (Y): C 175.875 175.875 175.978 -0.103 RESID 51 (Y): CA 56.421 56.421 56.861 -0.440 RESID 51 (Y): CB 42.477 42.477 41.863 0.614 RESID 51 (Y): H 7.745 7.745 8.357 -0.612 RESID 52 (V): N 112.527 112.527 115.238 -2.711 RESID 52 (V): HA 5.500 5.500 4.962 0.538 RESID 52 (V): C 173.910 173.910 174.059 -0.149 RESID 52 (V): CA 58.696 58.696 60.595 -1.899 RESID 52 (V): CB 36.492 36.492 35.320 1.172 RESID 52 (V): H 8.673 8.673 8.518 0.155 RESID 53 (L): N 124.294 124.294 124.092 0.202 RESID 53 (L): HA 4.900 4.900 5.116 -0.216 RESID 53 (L): C 175.070 175.070 174.401 0.669 RESID 53 (L): CA 52.566 52.566 53.482 -0.916 RESID 53 (L): CB 45.230 45.230 46.436 -1.206 RESID 53 (L): H 9.137 9.137 9.132 0.005 RESID 54 (V): N 127.850 127.850 125.700 2.150 RESID 54 (V): HA 4.510 4.510 4.905 -0.395 RESID 54 (V): C 174.030 174.030 174.494 -0.464 RESID 54 (V): CA 61.825 61.825 60.478 1.347 RESID 54 (V): CB 32.691 32.691 33.862 -1.171 RESID 54 (V): H 8.619 8.619 8.628 -0.009 RESID 55 (V): N 127.181 127.181 127.271 -0.090 RESID 55 (V): HA 5.085 5.085 4.852 0.233 RESID 55 (V): C 174.942 174.942 174.419 0.523 RESID 55 (V): CA 60.069 60.069 60.648 -0.579 RESID 55 (V): CB 33.222 33.222 34.543 -1.321 RESID 55 (V): H 8.578 8.578 8.602 -0.024 RESID 56 (T): N 117.420 117.420 120.783 -3.363 RESID 56 (T): HA 5.590 5.590 4.957 0.633 RESID 56 (T): C 172.640 172.640 173.112 -0.472 RESID 56 (T): CA 59.359 59.359 60.716 -1.357 RESID 56 (T): CB 70.715 70.715 70.788 -0.073 RESID 56 (T): H 8.710 8.710 8.646 0.064 RESID 57 (S): HA 5.250 5.250 5.064 0.186 RESID 57 (S): CA 57.730 57.730 58.873 -1.143 RESID 57 (S): CB 64.500 64.500 64.911 -0.411 RESID 57 (S): H 8.075 8.075 8.943 -0.868 RESID 58 (T): H 7.900 7.900 7.550 0.350 RESID 59 (T): HA 4.900 4.900 4.176 0.724 RESID 59 (T): CA 61.200 61.200 63.785 -2.585 RESID 59 (T): CB 73.400 73.400 68.927 4.473 RESID 59 (T): H 9.230 9.230 7.712 1.518 RESID 60 (G): CA 46.500 46.500 44.730 1.770 RESID 61 (Q): HA 4.406 4.406 4.068 0.338 RESID 61 (Q): C 175.950 175.950 176.488 -0.538 RESID 61 (Q): CA 55.350 55.350 57.530 -2.180 RESID 61 (Q): CB 29.160 29.160 28.723 0.437 RESID 62 (G): N 108.420 108.420 103.431 4.989 RESID 62 (G): C 173.134 173.134 172.838 0.296 RESID 62 (G): CA 45.784 45.784 44.567 1.217 RESID 62 (G): H 8.073 8.073 8.165 -0.092 RESID 63 (D): N 118.400 118.400 119.456 -1.056 RESID 63 (D): HA 4.780 4.780 4.574 0.206 RESID 63 (D): CA 53.296 53.296 53.669 -0.373 RESID 63 (D): CB 42.740 42.740 41.869 0.871 RESID 63 (D): H 7.248 7.248 8.038 -0.790 RESID 64 (L): HA 4.400 4.400 4.526 -0.126 RESID 64 (L): CA 53.150 53.150 52.386 0.764 RESID 64 (L): CB 41.687 41.687 43.082 -1.395 RESID 64 (L): H 8.445 8.445 8.214 0.231 RESID 65 (P): HA 4.293 4.293 4.477 -0.184 RESID 65 (P): CA 62.344 62.344 62.253 0.091 RESID 65 (P): CB 32.480 32.480 32.764 -0.284 RESID 66 (D): N 121.200 121.200 120.751 0.449 RESID 66 (D): HA 4.260 4.260 4.335 -0.075 RESID 66 (D): CA 57.630 57.630 56.338 1.292 RESID 66 (D): CB 40.800 40.800 40.856 -0.056 RESID 66 (D): H 8.605 8.605 8.383 0.222 RESID 67 (S): HA 4.292 4.292 4.437 -0.145 RESID 67 (S): C 175.650 175.650 174.889 0.761 RESID 67 (S): CA 60.500 60.500 59.920 0.580 RESID 67 (S): CB 63.530 63.530 63.789 -0.259 RESID 68 (I): N 120.550 120.550 120.172 0.378 RESID 68 (I): HA 5.110 5.110 4.497 0.613 RESID 68 (I): C 174.713 174.713 176.150 -1.437 RESID 68 (I): CA 60.400 60.400 60.525 -0.124 RESID 68 (I): CB 43.240 43.240 40.164 3.076 RESID 68 (I): H 7.870 7.870 7.864 0.006 RESID 69 (V): N 125.740 125.740 123.928 1.812 RESID 69 (V): HA 3.745 3.745 3.764 -0.019 RESID 69 (V): C 174.500 174.500 175.077 -0.577 RESID 69 (V): CA 68.550 68.550 69.271 -0.721 RESID 69 (V): CB 30.130 30.130 28.799 1.331 RESID 69 (V): H 7.428 7.428 8.306 -0.878 RESID 70 (P): HA 4.292 4.292 4.316 -0.024 RESID 70 (P): C 180.820 180.820 179.126 1.694 RESID 70 (P): CA 66.470 66.470 66.064 0.406 RESID 70 (P): CB 30.657 30.657 31.178 -0.521 RESID 71 (L): N 119.467 119.467 120.402 -0.935 RESID 71 (L): HA 3.845 3.845 4.009 -0.164 RESID 71 (L): C 176.489 176.489 178.166 -1.677 RESID 71 (L): CA 58.207 58.207 57.939 0.268 RESID 71 (L): CB 41.486 41.486 41.623 -0.137 RESID 71 (L): H 7.918 7.918 7.762 0.156 RESID 72 (F): N 119.361 119.361 119.656 -0.295 RESID 72 (F): HA 3.145 3.145 3.371 -0.226 RESID 72 (F): C 175.968 175.968 177.156 -1.188 RESID 72 (F): CA 61.821 61.821 61.830 -0.009 RESID 72 (F): CB 39.547 39.547 38.705 0.842 RESID 72 (F): H 7.903 7.903 8.834 -0.931 RESID 73 (Q): N 116.100 116.100 116.894 -0.794 RESID 73 (Q): HA 3.527 3.527 3.867 -0.340 RESID 73 (Q): C 177.871 177.871 178.696 -0.825 RESID 73 (Q): CA 58.140 58.140 58.787 -0.647 RESID 73 (Q): CB 28.147 28.147 28.158 -0.011 RESID 73 (Q): H 9.042 9.042 8.691 0.351 RESID 74 (G): N 107.110 107.110 108.318 -1.208 RESID 74 (G): C 175.894 175.894 176.463 -0.569 RESID 74 (G): CA 47.280 47.280 46.925 0.355 RESID 74 (G): H 8.045 8.045 8.265 -0.220 RESID 75 (I): N 123.629 123.629 122.756 0.873 RESID 75 (I): HA 3.050 3.050 3.372 -0.322 RESID 75 (I): C 178.622 178.622 177.168 1.454 RESID 75 (I): CA 65.257 65.257 64.844 0.413 RESID 75 (I): CB 37.968 37.968 37.521 0.447 RESID 75 (I): H 8.174 8.174 8.044 0.130 RESID 76 (K): N 119.363 119.363 118.633 0.730 RESID 76 (K): HA 3.305 3.305 3.750 -0.445 RESID 76 (K): C 177.909 177.909 178.347 -0.438 RESID 76 (K): CA 59.705 59.705 59.283 0.422 RESID 76 (K): CB 32.350 32.350 31.868 0.482 RESID 76 (K): H 7.600 7.600 7.480 0.120 RESID 77 (D): N 115.190 115.190 118.136 -2.946 RESID 77 (D): HA 4.482 4.482 4.519 -0.037 RESID 77 (D): C 178.825 178.825 178.309 0.516 RESID 77 (D): CA 56.280 56.280 56.351 -0.071 RESID 77 (D): CB 41.190 41.190 41.729 -0.539 RESID 77 (D): H 8.482 8.482 8.299 0.183 RESID 78 (S): N 112.576 112.576 116.069 -3.493 RESID 78 (S): HA 4.728 4.728 4.398 0.330 RESID 78 (S): C 174.556 174.556 175.000 -0.444 RESID 78 (S): CA 60.045 60.045 60.456 -0.411 RESID 78 (S): CB 64.643 64.643 63.891 0.752 RESID 78 (S): H 8.273 8.273 7.960 0.313 RESID 79 (L): N 120.833 120.833 121.051 -0.218 RESID 79 (L): HA 4.815 4.815 4.394 0.421 RESID 79 (L): C 176.251 176.251 178.776 -2.525 RESID 79 (L): CA 53.960 53.960 56.541 -2.581 RESID 79 (L): CB 39.196 39.196 41.998 -2.802 RESID 79 (L): H 7.025 7.025 7.640 -0.615 RESID 80 (G): N 108.861 108.861 106.754 2.107 RESID 80 (G): C 173.623 173.623 173.549 0.074 RESID 80 (G): CA 46.229 46.229 46.374 -0.145 RESID 80 (G): H 7.499 7.499 8.183 -0.684 RESID 81 (F): N 121.441 121.441 119.923 1.518 RESID 81 (F): HA 5.060 5.060 4.997 0.063 RESID 81 (F): C 174.411 174.411 172.558 1.853 RESID 81 (F): CA 57.211 57.211 56.311 0.900 RESID 81 (F): CB 40.620 40.620 42.054 -1.434 RESID 81 (F): H 8.018 8.018 7.533 0.485 RESID 82 (Q): N 126.480 126.480 123.233 3.247 RESID 82 (Q): HA 4.890 4.890 4.585 0.305 RESID 82 (Q): C 172.700 172.700 173.438 -0.738 RESID 82 (Q): CA 54.177 54.177 51.788 2.389 RESID 82 (Q): CB 32.600 32.600 30.518 2.082 RESID 82 (Q): H 9.588 9.588 7.299 2.289 RESID 83 (P): HA 4.373 4.373 4.118 0.255 RESID 83 (P): C 178.163 178.163 176.544 1.619 RESID 83 (P): CA 63.691 63.691 64.304 -0.613 RESID 83 (P): CB 31.865 31.865 32.487 -0.622 RESID 84 (N): N 116.900 116.900 113.908 2.992 RESID 84 (N): HA 4.769 4.769 4.823 -0.054 RESID 84 (N): C 173.332 173.332 173.647 -0.315 RESID 84 (N): CA 52.560 52.560 52.581 -0.021 RESID 84 (N): CB 39.260 39.260 40.539 -1.279 RESID 84 (N): H 8.578 8.578 8.126 0.452 RESID 85 (L): N 124.380 124.380 122.692 1.688 RESID 85 (L): HA 4.046 4.046 4.191 -0.145 RESID 85 (L): C 175.880 175.880 175.727 0.153 RESID 85 (L): CA 55.842 55.842 54.627 1.215 RESID 85 (L): CB 42.300 42.300 43.171 -0.871 RESID 85 (L): H 7.240 7.240 7.583 -0.343 RESID 86 (R): N 128.715 128.715 123.870 4.845 RESID 86 (R): HA 5.794 5.794 5.368 0.426 RESID 86 (R): C 175.554 175.554 174.993 0.561 RESID 86 (R): CA 54.442 54.442 53.581 0.861 RESID 86 (R): CB 32.873 32.873 33.920 -1.047 RESID 86 (R): H 7.732 7.732 7.962 -0.230 RESID 87 (Y): N 117.420 117.420 120.458 -3.038 RESID 87 (Y): HA 6.765 6.765 5.600 1.165 RESID 87 (Y): C 172.931 172.931 173.179 -0.248 RESID 87 (Y): CA 55.261 55.261 56.548 -1.287 RESID 87 (Y): CB 44.938 44.938 41.785 3.153 RESID 87 (Y): H 8.783 8.783 8.373 0.410 RESID 88 (G): N 107.765 107.765 105.787 1.978 RESID 88 (G): C 172.621 172.621 171.173 1.448 RESID 88 (G): CA 43.861 43.861 43.173 0.688 RESID 88 (G): H 8.905 8.905 8.292 0.613 RESID 89 (V): N 118.180 118.180 118.484 -0.304 RESID 89 (V): HA 5.001 5.001 4.540 0.461 RESID 89 (V): C 172.939 172.939 173.726 -0.787 RESID 89 (V): CA 60.999 60.999 60.862 0.137 RESID 89 (V): CB 36.398 36.398 35.774 0.624 RESID 89 (V): H 7.499 7.499 8.201 -0.702 RESID 90 (I): N 125.000 125.000 125.672 -0.672 RESID 90 (I): HA 4.127 4.127 4.022 0.105 RESID 90 (I): C 173.099 173.099 173.755 -0.656 RESID 90 (I): CA 60.488 60.488 59.611 0.877 RESID 90 (I): CB 40.398 40.398 40.053 0.345 RESID 90 (I): H 8.810 8.810 8.693 0.117 RESID 91 (A): N 129.036 129.036 129.743 -0.707 RESID 91 (A): HA 5.326 5.326 5.132 0.194 RESID 91 (A): C 174.000 174.000 175.733 -1.733 RESID 91 (A): CA 49.000 49.000 50.024 -1.024 RESID 91 (A): CB 22.100 22.100 20.882 1.218 RESID 91 (A): H 9.253 9.253 8.906 0.347 RESID 92 (L): HA 4.931 4.931 5.168 -0.237 RESID 92 (L): C 177.366 177.366 177.300 0.066 RESID 92 (L): CA 54.917 54.917 53.950 0.967 RESID 92 (L): CB 43.400 43.400 46.023 -2.623 RESID 93 (G): N 110.663 110.663 109.156 1.507 RESID 93 (G): C 172.029 172.029 172.048 -0.019 RESID 93 (G): CA 45.730 45.730 46.207 -0.477 RESID 93 (G): H 8.687 8.687 8.860 -0.173 RESID 94 (D): N 119.304 119.304 121.083 -1.779 RESID 94 (D): HA 5.260 5.260 5.545 -0.285 RESID 94 (D): C 176.978 176.978 176.761 0.217 RESID 94 (D): CA 53.607 53.607 51.954 1.653 RESID 94 (D): CB 43.000 43.000 42.739 0.261 RESID 94 (D): H 8.129 8.129 8.547 -0.418 RESID 95 (S): N 123.897 123.897 122.160 1.737 RESID 95 (S): HA 3.895 3.895 4.165 -0.270 RESID 95 (S): C 175.243 175.243 175.364 -0.121 RESID 95 (S): CA 60.183 60.183 58.912 1.271 RESID 95 (S): CB 61.700 61.700 62.429 -0.729 RESID 95 (S): H 8.878 8.878 9.325 -0.447 RESID 96 (S): N 119.248 119.248 116.902 2.346 RESID 96 (S): HA 4.209 4.209 4.268 -0.059 RESID 96 (S): C 173.900 173.900 174.812 -0.912 RESID 96 (S): CA 60.197 60.197 59.592 0.605 RESID 96 (S): CB 63.000 63.000 63.529 -0.529 RESID 96 (S): H 9.124 9.124 8.249 0.875 RESID 97 (Y): N 120.889 120.889 121.108 -0.219 RESID 97 (Y): HA 4.888 4.888 4.431 0.457 RESID 97 (Y): C 175.972 175.972 177.739 -1.767 RESID 97 (Y): CA 55.750 55.750 58.558 -2.808 RESID 97 (Y): CB 39.820 39.820 39.045 0.775 RESID 97 (Y): H 7.664 7.664 7.767 -0.103 RESID 98 (V): N 116.952 116.952 121.926 -4.974 RESID 98 (V): HA 4.060 4.060 3.820 0.240 RESID 98 (V): C 175.969 175.969 176.226 -0.257 RESID 98 (V): CA 62.840 62.840 65.266 -2.425 RESID 98 (V): CB 32.600 32.600 31.494 1.106 RESID 98 (V): H 7.970 7.970 8.692 -0.722 RESID 99 (N): N 118.156 118.156 117.575 0.581 RESID 99 (N): HA 4.511 4.511 4.929 -0.418 RESID 99 (N): C 174.329 174.329 175.900 -1.571 RESID 99 (N): CA 53.031 53.031 52.740 0.291 RESID 99 (N): CB 37.238 37.238 38.964 -1.726 RESID 99 (N): H 8.296 8.296 8.194 0.102 RESID 100 (F): N 118.649 118.649 120.168 -1.519 RESID 100 (F): HA 4.415 4.415 4.203 0.212 RESID 100 (F): C 174.400 174.400 175.818 -1.418 RESID 100 (F): CA 58.190 58.190 61.533 -3.343 RESID 100 (F): CB 39.679 39.679 37.863 1.816 RESID 100 (F): H 7.855 7.855 7.761 0.094 RESID 101 (C): HA 3.585 3.585 4.190 -0.605 RESID 101 (C): CA 62.740 62.740 57.865 4.875 RESID 101 (C): CB 26.000 26.000 26.998 -0.998 RESID 101 (C): H 9.240 9.240 8.047 1.193 RESID 102 (N): HA 4.220 4.220 4.388 -0.168 RESID 102 (N): CA 57.200 57.200 56.957 0.243 RESID 102 (N): CB 38.600 38.600 38.651 -0.051 RESID 102 (N): H 8.300 8.300 8.490 -0.190 RESID 103 (G): C 175.690 175.690 175.888 -0.198 RESID 103 (G): CA 47.350 47.350 46.923 0.427 RESID 104 (G): N 106.150 106.150 109.676 -3.526 RESID 104 (G): C 174.570 174.570 176.184 -1.614 RESID 104 (G): CA 47.350 47.350 46.370 0.980 RESID 104 (G): H 7.108 7.108 7.700 -0.592 RESID 105 (K): N 120.732 120.732 122.433 -1.701 RESID 105 (K): HA 3.937 3.937 3.955 -0.018 RESID 105 (K): C 179.706 179.706 179.031 0.675 RESID 105 (K): CA 60.308 60.308 60.004 0.304 RESID 105 (K): CB 31.797 31.797 32.278 -0.480 RESID 105 (K): H 7.708 7.708 7.634 0.074 RESID 106 (Q): N 119.087 119.087 118.931 0.156 RESID 106 (Q): HA 4.142 4.142 4.094 0.048 RESID 106 (Q): C 179.418 179.418 178.763 0.655 RESID 106 (Q): CA 58.875 58.875 58.881 -0.006 RESID 106 (Q): CB 28.759 28.759 28.560 0.199 RESID 106 (Q): H 8.738 8.738 8.447 0.291 RESID 107 (F): N 123.088 123.088 120.081 3.007 RESID 107 (F): HA 4.250 4.250 4.405 -0.155 RESID 107 (F): C 178.403 178.403 177.698 0.705 RESID 107 (F): CA 62.185 62.185 61.995 0.190 RESID 107 (F): CB 39.451 39.451 39.192 0.259 RESID 107 (F): H 7.922 7.922 7.914 0.008 RESID 108 (D): N 117.118 117.118 120.456 -3.338 RESID 108 (D): HA 4.374 4.374 4.656 -0.282 RESID 108 (D): C 176.973 176.973 178.382 -1.409 RESID 108 (D): CA 58.429 58.429 57.420 1.009 RESID 108 (D): CB 44.123 44.123 41.022 3.101 RESID 108 (D): H 8.305 8.305 8.326 -0.021 RESID 109 (A): N 118.590 118.590 122.219 -3.629 RESID 109 (A): HA 4.050 4.050 4.138 -0.088 RESID 109 (A): C 180.430 180.430 179.753 0.677 RESID 109 (A): CA 55.196 55.196 54.861 0.335 RESID 109 (A): CB 18.107 18.107 18.376 -0.269 RESID 109 (A): H 8.332 8.332 8.267 0.065 RESID 110 (L): N 120.402 120.402 120.438 -0.036 RESID 110 (L): HA 4.085 4.085 3.833 0.252 RESID 110 (L): C 177.801 177.801 178.844 -1.043 RESID 110 (L): CA 57.640 57.640 57.510 0.130 RESID 110 (L): CB 41.756 41.756 40.928 0.828 RESID 110 (L): H 7.868 7.868 7.722 0.146 RESID 111 (L): N 116.945 116.945 117.195 -0.250 RESID 111 (L): HA 3.718 3.718 4.087 -0.369 RESID 111 (L): C 179.838 179.838 179.857 -0.019 RESID 111 (L): CA 57.965 57.965 57.429 0.536 RESID 111 (L): CB 38.860 38.860 41.288 -2.428 RESID 111 (L): H 7.704 7.704 7.429 0.275 RESID 112 (Q): N 118.484 118.484 116.637 1.847 RESID 112 (Q): HA 4.141 4.141 4.117 0.024 RESID 112 (Q): C 181.218 181.218 177.975 3.243 RESID 112 (Q): CA 58.966 58.966 57.620 1.346 RESID 112 (Q): CB 29.260 29.260 28.236 1.024 RESID 112 (Q): H 8.441 8.441 7.937 0.504 RESID 113 (E): N 122.905 122.905 116.061 6.844 RESID 113 (E): HA 4.181 4.181 4.143 0.038 RESID 113 (E): C 178.001 178.001 177.179 0.822 RESID 113 (E): CA 58.985 58.985 57.538 1.447 RESID 113 (E): CB 29.270 29.270 29.469 -0.199 RESID 113 (E): H 8.305 8.305 7.798 0.507 RESID 114 (Q): N 117.332 117.332 117.833 -0.501 RESID 114 (Q): HA 4.595 4.595 4.313 0.282 RESID 114 (Q): C 174.538 174.538 176.637 -2.099 RESID 114 (Q): CA 56.417 56.417 57.237 -0.820 RESID 114 (Q): CB 25.830 25.830 30.784 -4.954 RESID 114 (Q): H 7.520 7.520 7.470 0.050 RESID 115 (S): N 109.100 109.100 109.728 -0.628 RESID 115 (S): HA 4.200 4.200 4.514 -0.314 RESID 115 (S): C 172.302 172.302 173.564 -1.262 RESID 115 (S): CA 60.400 60.400 58.496 1.904 RESID 115 (S): CB 61.325 61.325 66.101 -4.776 RESID 115 (S): H 7.950 7.950 8.036 -0.086 RESID 116 (A): N 121.059 121.059 125.855 -4.796 RESID 116 (A): HA 4.794 4.794 4.231 0.563 RESID 116 (A): C 176.774 176.774 175.687 1.087 RESID 116 (A): CA 51.690 51.690 51.960 -0.270 RESID 116 (A): CB 21.365 21.365 20.691 0.674 RESID 116 (A): H 7.813 7.813 7.808 0.005 RESID 117 (Q): N 118.000 118.000 118.162 -0.162 RESID 117 (Q): HA 4.618 4.618 4.670 -0.052 RESID 117 (Q): C 173.769 173.769 175.188 -1.419 RESID 117 (Q): CA 54.556 54.556 54.287 0.269 RESID 117 (Q): CB 30.735 30.735 31.254 -0.519 RESID 117 (Q): H 8.591 8.591 8.251 0.340 RESID 118 (R): N 127.947 127.947 121.717 6.230 RESID 118 (R): HA 3.308 3.308 5.276 -1.968 RESID 118 (R): C 176.758 176.758 175.536 1.222 RESID 118 (R): CA 56.186 56.186 54.848 1.338 RESID 118 (R): CB 30.310 30.310 33.423 -3.113 RESID 118 (R): H 8.659 8.659 8.680 -0.021 RESID 119 (V): N 131.939 131.939 120.915 11.024 RESID 119 (V): HA 4.113 4.113 4.498 -0.385 RESID 119 (V): C 176.775 176.775 175.933 0.842 RESID 119 (V): CA 62.174 62.174 61.445 0.729 RESID 119 (V): CB 32.394 32.394 33.756 -1.362 RESID 119 (V): H 9.520 9.520 8.801 0.719 RESID 120 (G): N 116.074 116.074 114.954 1.120 RESID 120 (G): C 172.757 172.757 173.503 -0.746 RESID 120 (G): CA 43.898 43.898 44.951 -1.053 RESID 120 (G): H 8.755 8.755 8.549 0.206 RESID 121 (E): N 118.754 118.754 120.003 -1.249 RESID 121 (E): HA 4.666 4.666 4.771 -0.105 RESID 121 (E): C 177.419 177.419 176.843 0.576 RESID 121 (E): CA 54.491 54.491 54.878 -0.387 RESID 121 (E): CB 31.498 31.498 30.911 0.587 RESID 121 (E): H 8.594 8.594 8.551 0.043 RESID 122 (M): N 122.642 122.642 120.204 2.438 RESID 122 (M): HA 4.415 4.415 4.991 -0.576 RESID 122 (M): C 175.351 175.351 174.896 0.455 RESID 122 (M): CA 57.024 57.024 54.586 2.438 RESID 122 (M): CB 34.210 34.210 33.626 0.584 RESID 122 (M): H 8.892 8.892 8.561 0.331 RESID 123 (L): N 129.535 129.535 121.354 8.181 RESID 123 (L): HA 4.350 4.350 4.415 -0.065 RESID 123 (L): C 173.124 173.124 174.705 -1.581 RESID 123 (L): CA 53.739 53.739 53.081 0.658 RESID 123 (L): CB 41.078 41.078 43.476 -2.398 RESID 123 (L): H 7.868 7.868 7.304 0.564 RESID 124 (L): N 127.120 127.120 125.747 1.373 RESID 124 (L): HA 5.055 5.055 4.636 0.419 RESID 124 (L): C 176.379 176.379 176.162 0.217 RESID 124 (L): CA 53.550 53.550 53.080 0.470 RESID 124 (L): CB 41.378 41.378 42.520 -1.142 RESID 124 (L): H 8.346 8.346 8.246 0.100 RESID 125 (I): N 124.337 124.337 125.060 -0.723 RESID 125 (I): HA 4.180 4.180 4.342 -0.162 RESID 125 (I): C 174.303 174.303 175.047 -0.744 RESID 125 (I): CA 61.100 61.100 61.769 -0.669 RESID 125 (I): CB 39.943 39.943 40.059 -0.116 RESID 125 (I): H 8.974 8.974 8.594 0.380 RESID 126 (D): N 127.113 127.113 128.685 -1.572 RESID 126 (D): HA 5.115 5.115 5.470 -0.355 RESID 126 (D): C 176.766 176.766 176.234 0.532 RESID 126 (D): CA 51.847 51.847 52.016 -0.169 RESID 126 (D): CB 41.100 41.100 42.262 -1.162 RESID 126 (D): H 9.397 9.397 8.425 0.972 RESID 127 (A): N 131.178 131.178 130.899 0.279 RESID 127 (A): HA 4.316 4.316 4.640 -0.324 RESID 127 (A): C 178.530 178.530 178.709 -0.179 RESID 127 (A): CA 53.847 53.847 54.038 -0.191 RESID 127 (A): CB 18.792 18.792 19.182 -0.390 RESID 127 (A): H 9.696 9.696 9.182 0.514 RESID 128 (S): N 112.064 112.064 112.122 -0.058 RESID 128 (S): HA 4.224 4.224 4.313 -0.089 RESID 128 (S): C 175.000 175.000 174.956 0.044 RESID 128 (S): CA 61.246 61.246 60.540 0.706 RESID 128 (S): CB 63.310 63.310 63.587 -0.277 RESID 128 (S): H 8.373 8.373 8.059 0.314 RESID 129 (E): N 119.468 119.468 119.913 -0.445 RESID 129 (E): HA 4.400 4.400 4.344 0.056 RESID 129 (E): C 175.947 175.947 176.198 -0.251 RESID 129 (E): CA 56.415 56.415 56.867 -0.452 RESID 129 (E): CB 31.730 31.730 31.608 0.122 RESID 129 (E): H 7.267 7.267 7.676 -0.409 RESID 130 (N): N 115.968 115.968 117.449 -1.481 RESID 130 (N): HA 5.166 5.166 5.062 0.104 RESID 130 (N): C 172.000 172.000 173.671 -1.671 RESID 130 (N): CA 50.223 50.223 50.896 -0.673 RESID 130 (N): CB 39.666 39.666 39.911 -0.245 RESID 130 (N): H 8.072 8.072 8.100 -0.028 RESID 131 (P): HA 4.550 4.550 4.496 0.054 RESID 131 (P): C 176.400 176.400 176.079 0.321 RESID 131 (P): CA 63.500 63.500 63.274 0.226 RESID 131 (P): CB 32.300 32.300 31.931 0.369 RESID 132 (E): N 119.000 119.000 118.479 0.521 RESID 132 (E): HA 5.020 5.020 4.707 0.313 RESID 132 (E): C 174.200 174.200 175.570 -1.370 RESID 132 (E): CA 53.000 53.000 53.263 -0.263 RESID 132 (E): CB 29.700 29.700 28.612 1.088 RESID 132 (E): H 7.690 7.690 8.359 -0.669 RESID 133 (P): HA 4.000 4.000 4.221 -0.221 RESID 133 (P): C 177.391 177.391 178.189 -0.798 RESID 133 (P): CA 65.469 65.469 65.118 0.351 RESID 133 (P): CB 32.145 32.145 31.796 0.349 RESID 134 (E): N 122.846 122.846 117.772 5.074 RESID 134 (E): HA 5.220 5.220 4.108 1.112 RESID 134 (E): C 178.385 178.385 178.560 -0.175 RESID 134 (E): CA 57.592 57.592 58.941 -1.349 RESID 134 (E): CB 26.590 26.590 28.346 -1.756 RESID 134 (E): H 10.707 10.707 8.646 2.061 RESID 135 (T): N 113.016 113.016 111.102 1.914 RESID 135 (T): HA 4.182 4.182 4.169 0.013 RESID 135 (T): C 176.460 176.460 176.060 0.400 RESID 135 (T): CA 64.752 64.752 65.034 -0.282 RESID 135 (T): CB 69.248 69.248 68.802 0.446 RESID 135 (T): H 8.168 8.168 8.234 -0.066 RESID 136 (E): N 118.978 118.978 121.741 -2.763 RESID 136 (E): HA 4.564 4.564 4.381 0.183 RESID 136 (E): C 178.370 178.370 178.600 -0.230 RESID 136 (E): CA 56.913 56.913 58.497 -1.584 RESID 136 (E): CB 32.100 32.100 30.513 1.587 RESID 136 (E): H 7.680 7.680 7.714 -0.034 RESID 137 (S): N 116.501 116.501 115.692 0.809 RESID 137 (S): HA 4.033 4.033 4.205 -0.172 RESID 137 (S): C 175.670 175.670 176.590 -0.920 RESID 137 (S): CA 62.330 62.330 61.871 0.459 RESID 137 (S): CB 61.380 61.380 63.079 -1.699 RESID 137 (S): H 8.824 8.824 8.243 0.581 RESID 138 (N): N 123.517 123.517 121.337 2.180 RESID 138 (N): HA 4.591 4.591 4.715 -0.124 RESID 138 (N): C 175.700 175.700 175.326 0.374 RESID 138 (N): CA 57.486 57.486 57.950 -0.464 RESID 138 (N): CB 34.253 34.253 37.122 -2.869 RESID 138 (N): H 8.564 8.564 8.476 0.088 RESID 139 (P): HA 4.455 4.455 4.340 0.115 RESID 139 (P): C 180.033 180.033 178.345 1.688 RESID 139 (P): CA 65.610 65.610 65.148 0.462 RESID 139 (P): CB 30.536 30.536 31.291 -0.755 RESID 140 (W): N 119.700 119.700 121.911 -2.211 RESID 140 (W): HA 4.333 4.333 4.398 -0.065 RESID 140 (W): C 179.195 179.195 177.920 1.275 RESID 140 (W): CA 62.180 62.180 61.828 0.353 RESID 140 (W): CB 30.751 30.751 29.538 1.212 RESID 140 (W): H 7.057 7.057 7.467 -0.410 RESID 141 (V): N 122.879 122.879 119.138 3.741 RESID 141 (V): HA 3.736 3.736 3.719 0.017 RESID 141 (V): C 177.416 177.416 178.583 -1.167 RESID 141 (V): CA 66.716 66.716 67.133 -0.417 RESID 141 (V): CB 31.432 31.432 31.602 -0.170 RESID 141 (V): H 9.629 9.629 8.876 0.753 RESID 142 (E): N 119.965 119.965 119.534 0.431 RESID 142 (E): HA 3.732 3.732 4.119 -0.387 RESID 142 (E): C 178.800 178.800 178.508 0.292 RESID 142 (E): CA 59.332 59.332 59.150 0.182 RESID 142 (E): CB 29.560 29.560 29.392 0.168 RESID 142 (E): H 8.551 8.551 8.235 0.316 RESID 143 (Q): N 115.364 115.364 118.817 -3.453 RESID 143 (Q): HA 4.290 4.290 4.127 0.163 RESID 143 (Q): C 177.840 177.840 178.235 -0.395 RESID 143 (Q): CA 59.363 59.363 58.135 1.228 RESID 143 (Q): CB 29.362 29.362 29.102 0.260 RESID 143 (Q): H 7.380 7.380 7.595 -0.215 RESID 144 (W): N 126.680 126.680 122.873 3.807 RESID 144 (W): HA 3.334 3.334 3.932 -0.598 RESID 144 (W): C 178.200 178.200 178.430 -0.230 RESID 144 (W): CA 62.960 62.960 60.493 2.467 RESID 144 (W): CB 28.525 28.525 28.388 0.137 RESID 144 (W): H 9.215 9.215 8.634 0.581 RESID 145 (G): N 100.130 100.130 105.258 -5.128 RESID 145 (G): C 177.391 177.391 175.638 1.753 RESID 145 (G): CA 46.760 46.760 46.998 -0.238 RESID 145 (G): H 8.834 8.834 8.624 0.210 RESID 146 (T): N 110.831 110.831 112.713 -1.882 RESID 146 (T): HA 4.319 4.319 4.089 0.230 RESID 146 (T): C 175.574 175.574 175.579 -0.005 RESID 146 (T): CA 63.260 63.260 63.811 -0.551 RESID 146 (T): CB 69.660 69.660 68.802 0.858 RESID 146 (T): H 7.594 7.594 7.741 -0.147 RESID 147 (L): N 120.678 120.678 120.410 0.268 RESID 147 (L): HA 4.058 4.058 4.102 -0.044 RESID 147 (L): C 177.176 177.176 177.091 0.085 RESID 147 (L): CA 54.314 54.314 55.657 -1.343 RESID 147 (L): CB 41.228 41.228 41.591 -0.363 RESID 147 (L): H 7.458 7.458 7.396 0.062 RESID 148 (L): N 117.062 117.062 118.510 -1.448 RESID 148 (L): HA 3.718 3.718 3.623 0.095 RESID 148 (L): C 175.570 175.570 176.933 -1.363 RESID 148 (L): CA 53.951 53.951 54.066 -0.115 RESID 148 (L): CB 39.600 39.600 40.731 -1.131 RESID 148 (L): H 6.482 6.482 6.865 -0.383 N HA C CA CB H RESID 3 (E): 2.456 -0.202 -0.938 0.262 -0.227 -0.079 RESID 4 (I): -4.653 0.382 0.697 -0.330 2.827 -0.346 RESID 5 (G): 4.791 ----- -1.645 0.454 ----- 0.489 RESID 6 (I): 0.916 0.291 -0.603 -0.733 -1.658 -0.162 RESID 7 (F): -0.350 -0.481 -0.694 1.912 1.672 -0.490 RESID 8 (V): ----- 0.290 -0.686 0.496 0.962 ----- RESID 9 (G): -4.414 ----- 0.561 0.301 ----- 0.306 RESID 12 (Y): ----- -0.032 1.304 -1.262 -3.110 ----- RESID 13 (G): -2.031 ----- 2.950 0.397 ----- 0.779 RESID 17 (L): ----- 0.126 0.990 0.679 -0.085 ----- RESID 18 (V): 0.032 -0.308 0.549 1.420 0.933 -0.502 RESID 19 (A): -0.354 -0.142 -1.209 -0.140 1.903 -0.286 RESID 20 (E): 0.565 0.031 1.582 0.282 0.025 0.753 RESID 21 (E): 1.753 -0.049 0.661 0.134 0.236 0.671 RESID 22 (A): -1.585 -0.007 -0.539 -0.936 -0.498 -0.426 RESID 23 (E): -0.236 -0.600 -0.302 0.622 -0.704 -0.097 RESID 24 (A): 0.053 -0.067 1.255 0.376 -0.629 -0.325 RESID 25 (I): 1.023 -0.042 0.503 -0.925 0.851 -0.738 RESID 26 (L): -1.110 0.013 0.167 -0.331 -0.193 -0.120 RESID 27 (T): 1.676 0.120 2.736 -0.550 0.108 0.192 RESID 28 (A): 3.606 0.038 0.168 0.742 -0.584 0.020 RESID 29 (Q): -1.096 0.022 -0.463 -0.695 -0.278 -0.705 RESID 30 (G): 2.035 ----- 0.704 -0.077 ----- 0.264 RESID 31 (H): 0.537 0.148 0.698 0.238 0.282 -0.663 RESID 32 (K): 0.608 0.157 -0.149 0.439 0.787 -0.227 RESID 33 (A): 1.018 0.252 -1.016 -0.903 0.963 0.926 RESID 34 (T): 0.236 -0.432 -1.817 0.766 -0.808 -0.849 RESID 35 (V): 2.086 -0.168 -0.675 -0.377 0.404 -0.079 RESID 36 (F): 0.303 -0.141 -0.224 0.847 -1.099 -0.079 RESID 37 (E): -0.492 0.005 -0.075 -0.295 0.137 -0.114 RESID 38 (D): -1.329 0.391 -0.684 0.374 0.039 0.941 RESID 39 (P): ----- 0.036 0.017 -0.406 1.115 ----- RESID 40 (E): -1.317 0.225 -0.969 -0.661 2.319 0.298 RESID 41 (L): 0.157 -0.342 1.185 0.899 -0.028 0.499 RESID 42 (S): -3.212 -0.236 1.097 0.788 -0.726 -0.097 RESID 43 (D): -0.639 -0.266 -0.077 0.818 1.590 -0.389 RESID 44 (W): -2.901 -0.432 -0.227 0.584 -0.222 -0.261 RESID 45 (L): -7.269 0.112 0.676 -0.726 -0.210 -0.834 RESID 46 (P): ----- 0.148 -0.414 0.578 0.417 ----- RESID 47 (Y): -2.079 -0.528 -2.092 2.044 0.612 0.054 RESID 48 (Q): -3.658 -0.045 -1.791 0.146 2.200 -0.138 RESID 49 (D): 0.899 0.082 0.617 -2.158 -0.965 -0.589 RESID 50 (K): 4.240 0.278 -2.473 -1.270 -1.081 0.729 RESID 51 (Y): 2.602 0.436 -0.103 -0.440 0.614 -0.612 RESID 52 (V): -2.711 0.538 -0.149 -1.899 1.172 0.155 RESID 53 (L): 0.202 -0.216 0.669 -0.916 -1.206 0.005 RESID 54 (V): 2.150 -0.395 -0.464 1.347 -1.171 -0.009 RESID 55 (V): -0.090 0.233 0.523 -0.579 -1.321 -0.024 RESID 56 (T): -3.363 0.633 -0.472 -1.357 -0.073 0.064 RESID 57 (S): ----- 0.186 ----- -1.143 -0.411 -0.868 RESID 58 (T): ----- ----- ----- ----- ----- 0.350 RESID 59 (T): ----- 0.724 ----- -2.585 4.473 1.518 RESID 60 (G): ----- ----- ----- 1.770 ----- ----- RESID 61 (Q): ----- 0.338 -0.538 -2.180 0.437 ----- RESID 62 (G): 4.989 ----- 0.296 1.217 ----- -0.092 RESID 63 (D): -1.056 0.206 ----- -0.373 0.871 -0.790 RESID 64 (L): ----- -0.126 ----- 0.764 -1.395 0.231 RESID 65 (P): ----- -0.184 ----- 0.091 -0.284 ----- RESID 66 (D): 0.449 -0.075 ----- 1.292 -0.056 0.222 RESID 67 (S): ----- -0.145 0.761 0.580 -0.259 ----- RESID 68 (I): 0.378 0.613 -1.437 -0.124 3.076 0.006 RESID 69 (V): 1.812 -0.019 -0.577 -0.721 1.331 -0.878 RESID 70 (P): ----- -0.024 1.694 0.406 -0.521 ----- RESID 71 (L): -0.935 -0.164 -1.677 0.268 -0.137 0.156 RESID 72 (F): -0.295 -0.226 -1.188 -0.009 0.842 -0.931 RESID 73 (Q): -0.794 -0.340 -0.825 -0.647 -0.011 0.351 RESID 74 (G): -1.208 ----- -0.569 0.355 ----- -0.220 RESID 75 (I): 0.873 -0.322 1.454 0.413 0.447 0.130 RESID 76 (K): 0.730 -0.445 -0.438 0.422 0.482 0.120 RESID 77 (D): -2.946 -0.037 0.516 -0.071 -0.539 0.183 RESID 78 (S): -3.493 0.330 -0.444 -0.411 0.752 0.313 RESID 79 (L): -0.218 0.421 -2.525 -2.581 -2.802 -0.615 RESID 80 (G): 2.107 ----- 0.074 -0.145 ----- -0.684 RESID 81 (F): 1.518 0.063 1.853 0.900 -1.434 0.485 RESID 82 (Q): 3.247 0.305 -0.738 2.389 2.082 2.289 RESID 83 (P): ----- 0.255 1.619 -0.613 -0.622 ----- RESID 84 (N): 2.992 -0.054 -0.315 -0.021 -1.279 0.452 RESID 85 (L): 1.688 -0.145 0.153 1.215 -0.871 -0.343 RESID 86 (R): 4.845 0.426 0.561 0.861 -1.047 -0.230 RESID 87 (Y): -3.038 1.165 -0.248 -1.287 3.153 0.410 RESID 88 (G): 1.978 ----- 1.448 0.688 ----- 0.613 RESID 89 (V): -0.304 0.461 -0.787 0.137 0.624 -0.702 RESID 90 (I): -0.672 0.105 -0.656 0.877 0.345 0.117 RESID 91 (A): -0.707 0.194 -1.733 -1.024 1.218 0.347 RESID 92 (L): ----- -0.237 0.066 0.967 -2.623 ----- RESID 93 (G): 1.507 ----- -0.019 -0.477 ----- -0.173 RESID 94 (D): -1.779 -0.285 0.217 1.653 0.261 -0.418 RESID 95 (S): 1.737 -0.270 -0.121 1.271 -0.729 -0.447 RESID 96 (S): 2.346 -0.059 -0.912 0.605 -0.529 0.875 RESID 97 (Y): -0.219 0.457 -1.767 -2.808 0.775 -0.103 RESID 98 (V): -4.974 0.240 -0.257 -2.425 1.106 -0.722 RESID 99 (N): 0.581 -0.418 -1.571 0.291 -1.726 0.102 RESID 100 (F): -1.519 0.212 -1.418 -3.343 1.816 0.094 RESID 101 (C): ----- -0.605 ----- 4.875 -0.998 1.193 RESID 102 (N): ----- -0.168 ----- 0.243 -0.051 -0.190 RESID 103 (G): ----- ----- -0.198 0.427 ----- ----- RESID 104 (G): -3.526 ----- -1.614 0.980 ----- -0.592 RESID 105 (K): -1.701 -0.018 0.675 0.304 -0.480 0.074 RESID 106 (Q): 0.156 0.048 0.655 -0.006 0.199 0.291 RESID 107 (F): 3.007 -0.155 0.705 0.190 0.259 0.008 RESID 108 (D): -3.338 -0.282 -1.409 1.009 3.101 -0.021 RESID 109 (A): -3.629 -0.088 0.677 0.335 -0.269 0.065 RESID 110 (L): -0.036 0.252 -1.043 0.130 0.828 0.146 RESID 111 (L): -0.250 -0.369 -0.019 0.536 -2.428 0.275 RESID 112 (Q): 1.847 0.024 3.243 1.346 1.024 0.504 RESID 113 (E): 6.844 0.038 0.822 1.447 -0.199 0.507 RESID 114 (Q): -0.501 0.282 -2.099 -0.820 -4.954 0.050 RESID 115 (S): -0.628 -0.314 -1.262 1.904 -4.776 -0.086 RESID 116 (A): -4.796 0.563 1.087 -0.270 0.674 0.005 RESID 117 (Q): -0.162 -0.052 -1.419 0.269 -0.519 0.340 RESID 118 (R): 6.230 -1.968 1.222 1.338 -3.113 -0.021 RESID 119 (V): 11.024 -0.385 0.842 0.729 -1.362 0.719 RESID 120 (G): 1.120 ----- -0.746 -1.053 ----- 0.206 RESID 121 (E): -1.249 -0.105 0.576 -0.387 0.587 0.043 RESID 122 (M): 2.438 -0.576 0.455 2.438 0.584 0.331 RESID 123 (L): 8.181 -0.065 -1.581 0.658 -2.398 0.564 RESID 124 (L): 1.373 0.419 0.217 0.470 -1.142 0.100 RESID 125 (I): -0.723 -0.162 -0.744 -0.669 -0.116 0.380 RESID 126 (D): -1.572 -0.355 0.532 -0.169 -1.162 0.972 RESID 127 (A): 0.279 -0.324 -0.179 -0.191 -0.390 0.514 RESID 128 (S): -0.058 -0.089 0.044 0.706 -0.277 0.314 RESID 129 (E): -0.445 0.056 -0.251 -0.452 0.122 -0.409 RESID 130 (N): -1.481 0.104 -1.671 -0.673 -0.245 -0.028 RESID 131 (P): ----- 0.054 0.321 0.226 0.369 ----- RESID 132 (E): 0.521 0.313 -1.370 -0.263 1.088 -0.669 RESID 133 (P): ----- -0.221 -0.798 0.351 0.349 ----- RESID 134 (E): 5.074 1.112 -0.175 -1.349 -1.756 2.061 RESID 135 (T): 1.914 0.013 0.400 -0.282 0.446 -0.066 RESID 136 (E): -2.763 0.183 -0.230 -1.584 1.587 -0.034 RESID 137 (S): 0.809 -0.172 -0.920 0.459 -1.699 0.581 RESID 138 (N): 2.180 -0.124 0.374 -0.464 -2.869 0.088 RESID 139 (P): ----- 0.115 1.688 0.462 -0.755 ----- RESID 140 (W): -2.211 -0.065 1.275 0.353 1.212 -0.410 RESID 141 (V): 3.741 0.017 -1.167 -0.417 -0.170 0.753 RESID 142 (E): 0.431 -0.387 0.292 0.182 0.168 0.316 RESID 143 (Q): -3.453 0.163 -0.395 1.228 0.260 -0.215 RESID 144 (W): 3.807 -0.598 -0.230 2.467 0.137 0.581 RESID 145 (G): -5.128 ----- 1.753 -0.238 ----- 0.210 RESID 146 (T): -1.882 0.230 -0.005 -0.551 0.858 -0.147 RESID 147 (L): 0.268 -0.044 0.085 -1.343 -0.363 0.062 RESID 148 (L): -1.448 0.095 -1.363 -0.115 -1.131 -0.383 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 119 Average Difference: -0.159 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 154 Average Difference: -0.007 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 132 Average Difference: 0.123 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 141 Average Difference: -0.080 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 127 Average Difference: 0.062 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 125 Average Difference: -0.064 +/- 0.542 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.694 -0.465 RESID 2 (A): C 173.315 173.315 175.498 -2.183 RESID 2 (A): CA 51.580 51.580 51.786 -0.206 RESID 2 (A): CB 20.223 20.223 20.294 -0.071 RESID 3 (E): N 121.874 121.874 119.855 2.019 RESID 3 (E): HA 5.274 5.274 5.545 -0.271 RESID 3 (E): C 174.545 174.545 175.554 -1.009 RESID 3 (E): CA 55.850 55.850 55.487 0.363 RESID 3 (E): CB 31.720 31.720 31.914 -0.194 RESID 3 (E): H 8.696 8.696 8.775 -0.079 RESID 4 (I): N 120.672 120.672 125.348 -4.676 RESID 4 (I): HA 5.109 5.109 4.650 0.459 RESID 4 (I): C 175.463 175.463 174.709 0.754 RESID 4 (I): CA 59.833 59.833 60.037 -0.204 RESID 4 (I): CB 43.670 43.670 40.671 2.999 RESID 4 (I): H 8.860 8.860 9.193 -0.333 RESID 5 (G): N 119.310 119.310 114.483 4.827 RESID 5 (G): C 171.260 171.260 172.825 -1.565 RESID 5 (G): CA 43.820 43.820 43.285 0.535 RESID 5 (G): H 8.469 8.469 7.923 0.546 RESID 6 (I): N 126.915 126.915 125.845 1.070 RESID 6 (I): HA 5.190 5.190 5.006 0.184 RESID 6 (I): C 173.901 173.901 174.418 -0.517 RESID 6 (I): CA 60.000 60.000 60.637 -0.637 RESID 6 (I): CB 38.000 38.000 39.968 -1.968 RESID 6 (I): H 9.056 9.056 9.153 -0.097 RESID 7 (F): N 127.354 127.354 127.050 0.304 RESID 7 (F): HA 4.512 4.512 5.051 -0.539 RESID 7 (F): C 174.230 174.230 174.871 -0.641 RESID 7 (F): CA 58.410 58.410 56.348 2.062 RESID 7 (F): CB 41.728 41.728 40.776 0.952 RESID 7 (F): H 8.960 8.960 9.425 -0.465 RESID 8 (V): HA 5.060 5.060 5.188 -0.128 RESID 8 (V): C 175.450 175.450 175.404 0.046 RESID 8 (V): CA 61.200 61.200 60.432 0.768 RESID 8 (V): CB 34.437 34.437 33.499 0.938 RESID 9 (G): N 115.000 115.000 116.802 -1.802 RESID 9 (G): C 173.150 173.150 172.117 1.033 RESID 9 (G): CA 45.000 45.000 44.623 0.377 RESID 9 (G): H 9.393 9.393 8.700 0.693 RESID 12 (Y): HA 4.695 4.695 4.211 0.484 RESID 12 (Y): C 176.560 176.560 175.042 1.518 RESID 12 (Y): CA 57.750 57.750 58.379 -0.629 RESID 12 (Y): CB 38.000 38.000 36.146 1.854 RESID 13 (G): N 109.870 109.870 106.049 3.821 RESID 13 (G): C 175.930 175.930 172.483 3.447 RESID 13 (G): CA 46.000 46.000 44.879 1.121 RESID 13 (G): H 8.500 8.500 7.551 0.949 RESID 17 (L): HA 4.230 4.230 4.084 0.146 RESID 17 (L): C 179.210 179.210 177.451 1.759 RESID 17 (L): CA 58.400 58.400 57.442 0.958 RESID 17 (L): CB 41.300 41.300 42.016 -0.716 RESID 18 (V): N 117.231 117.231 117.239 -0.008 RESID 18 (V): HA 3.323 3.323 3.626 -0.303 RESID 18 (V): C 178.460 178.460 177.878 0.582 RESID 18 (V): CA 66.866 66.866 65.548 1.318 RESID 18 (V): CB 31.460 31.460 30.305 1.155 RESID 18 (V): H 7.645 7.645 7.795 -0.150 RESID 19 (A): N 121.820 121.820 121.790 0.030 RESID 19 (A): HA 3.816 3.816 4.005 -0.189 RESID 19 (A): C 178.180 178.180 179.068 -0.888 RESID 19 (A): CA 55.576 55.576 55.706 -0.130 RESID 19 (A): CB 20.000 20.000 18.117 1.883 RESID 19 (A): H 8.010 8.010 8.218 -0.208 RESID 20 (E): N 118.960 118.960 118.715 0.245 RESID 20 (E): HA 4.016 4.016 4.049 -0.033 RESID 20 (E): C 180.950 180.950 178.931 2.019 RESID 20 (E): CA 59.666 59.666 59.160 0.506 RESID 20 (E): CB 29.300 29.300 29.183 0.116 RESID 20 (E): H 8.700 8.700 7.892 0.808 RESID 21 (E): N 121.371 121.371 120.285 1.086 RESID 21 (E): HA 4.044 4.044 4.095 -0.051 RESID 21 (E): C 179.419 179.419 178.835 0.584 RESID 21 (E): CA 59.310 59.310 58.966 0.344 RESID 21 (E): CB 29.561 29.561 29.329 0.232 RESID 21 (E): H 8.632 8.632 8.247 0.385 RESID 22 (A): N 121.329 121.329 122.867 -1.538 RESID 22 (A): HA 4.058 4.058 4.072 -0.014 RESID 22 (A): C 178.823 178.823 179.369 -0.546 RESID 22 (A): CA 54.677 54.677 55.616 -0.939 RESID 22 (A): CB 17.643 17.643 18.150 -0.507 RESID 22 (A): H 8.182 8.182 8.585 -0.403 RESID 23 (E): N 119.035 119.035 119.264 -0.229 RESID 23 (E): HA 3.404 3.404 3.992 -0.588 RESID 23 (E): C 178.375 178.375 178.659 -0.284 RESID 23 (E): CA 60.308 60.308 59.676 0.632 RESID 23 (E): CB 28.930 28.930 29.621 -0.691 RESID 23 (E): H 8.387 8.387 8.446 -0.059 RESID 24 (A): N 122.207 122.207 122.140 0.067 RESID 24 (A): HA 4.030 4.030 4.092 -0.062 RESID 24 (A): C 181.132 181.132 179.892 1.240 RESID 24 (A): CA 55.487 55.487 55.090 0.397 RESID 24 (A): CB 18.000 18.000 18.627 -0.627 RESID 24 (A): H 7.535 7.535 7.784 -0.249 RESID 25 (I): N 121.059 121.059 119.732 1.327 RESID 25 (I): HA 3.664 3.664 3.649 0.015 RESID 25 (I): C 178.419 178.419 177.862 0.557 RESID 25 (I): CA 65.108 65.108 66.257 -1.149 RESID 25 (I): CB 38.963 38.963 38.181 0.782 RESID 25 (I): H 7.800 7.800 8.608 -0.808 RESID 26 (L): N 119.307 119.307 120.364 -1.057 RESID 26 (L): HA 4.176 4.176 4.113 0.063 RESID 26 (L): C 179.863 179.863 179.647 0.216 RESID 26 (L): CA 57.946 57.946 58.221 -0.275 RESID 26 (L): CB 41.140 41.140 41.241 -0.101 RESID 26 (L): H 8.509 8.509 8.617 -0.108 RESID 27 (T): N 117.830 117.830 115.891 1.939 RESID 27 (T): HA 4.524 4.524 4.357 0.167 RESID 27 (T): C 179.027 179.027 176.443 2.584 RESID 27 (T): CA 66.000 66.000 66.597 -0.597 RESID 27 (T): CB 68.600 68.600 68.632 -0.032 RESID 27 (T): H 8.796 8.796 8.528 0.268 RESID 28 (A): N 126.313 126.313 122.960 3.353 RESID 28 (A): HA 4.205 4.205 4.149 0.056 RESID 28 (A): C 179.360 179.360 179.688 -0.328 RESID 28 (A): CA 55.000 55.000 54.369 0.631 RESID 28 (A): CB 17.650 17.650 18.221 -0.571 RESID 28 (A): H 7.832 7.832 7.941 -0.109 RESID 29 (Q): N 115.527 115.527 116.604 -1.077 RESID 29 (Q): HA 4.127 4.127 4.108 0.019 RESID 29 (Q): C 176.547 176.547 176.975 -0.428 RESID 29 (Q): CA 56.563 56.563 57.092 -0.529 RESID 29 (Q): CB 29.410 29.410 29.630 -0.220 RESID 29 (Q): H 7.353 7.353 8.164 -0.811 RESID 30 (G): N 105.961 105.961 105.882 0.079 RESID 30 (G): C 174.785 174.785 173.718 1.067 RESID 30 (G): CA 44.500 44.500 44.504 -0.004 RESID 30 (G): H 7.923 7.923 7.660 0.263 RESID 31 (H): N 119.471 119.471 118.576 0.895 RESID 31 (H): HA 4.835 4.835 4.796 0.039 RESID 31 (H): C 174.665 174.665 174.031 0.634 RESID 31 (H): CA 55.842 55.842 55.204 0.638 RESID 31 (H): CB 32.000 32.000 31.487 0.513 RESID 31 (H): H 7.558 7.558 8.188 -0.630 RESID 32 (K): N 121.854 121.854 121.068 0.786 RESID 32 (K): HA 4.723 4.723 4.585 0.138 RESID 32 (K): C 174.466 174.466 174.427 0.039 RESID 32 (K): CA 54.865 54.865 54.451 0.414 RESID 32 (K): CB 32.960 32.960 32.552 0.408 RESID 32 (K): H 8.665 8.665 8.848 -0.183 RESID 33 (A): N 130.188 130.188 129.652 0.536 RESID 33 (A): HA 5.818 5.818 5.590 0.228 RESID 33 (A): C 175.567 175.567 176.417 -0.850 RESID 33 (A): CA 49.976 49.976 50.647 -0.671 RESID 33 (A): CB 22.297 22.297 21.716 0.581 RESID 33 (A): H 8.837 8.837 7.961 0.876 RESID 34 (T): N 117.164 117.164 116.586 0.578 RESID 34 (T): HA 4.359 4.359 4.771 -0.412 RESID 34 (T): C 171.315 171.315 173.294 -1.979 RESID 34 (T): CA 61.840 61.840 61.038 0.802 RESID 34 (T): CB 71.800 71.800 72.458 -0.658 RESID 34 (T): H 7.826 7.826 8.660 -0.834 RESID 35 (V): N 126.650 126.650 123.909 2.741 RESID 35 (V): HA 4.183 4.183 4.281 -0.098 RESID 35 (V): C 174.675 174.675 175.482 -0.807 RESID 35 (V): CA 61.928 61.928 61.967 -0.039 RESID 35 (V): CB 32.650 32.650 31.846 0.804 RESID 35 (V): H 8.496 8.496 8.741 -0.245 RESID 36 (F): N 127.630 127.630 126.906 0.724 RESID 36 (F): HA 4.551 4.551 4.625 -0.074 RESID 36 (F): C 174.347 174.347 174.365 -0.018 RESID 36 (F): CA 57.482 57.482 56.560 0.922 RESID 36 (F): CB 40.165 40.165 39.991 0.174 RESID 36 (F): H 9.164 9.164 9.153 0.011 RESID 37 (E): N 123.516 123.516 124.434 -0.918 RESID 37 (E): HA 4.470 4.470 4.405 0.065 RESID 37 (E): C 175.954 175.954 176.390 -0.436 RESID 37 (E): CA 55.719 55.719 56.459 -0.740 RESID 37 (E): CB 31.460 31.460 30.898 0.562 RESID 37 (E): H 8.455 8.455 8.520 -0.065 RESID 38 (D): N 120.395 120.395 121.244 -0.849 RESID 38 (D): HA 4.833 4.833 4.484 0.349 RESID 38 (D): C 173.920 173.920 174.675 -0.755 RESID 38 (D): CA 54.477 54.477 53.980 0.497 RESID 38 (D): CB 40.604 40.604 40.440 0.164 RESID 38 (D): H 9.602 9.602 8.634 0.968 RESID 39 (P): HA 4.680 4.680 4.661 0.019 RESID 39 (P): C 176.274 176.274 176.522 -0.248 RESID 39 (P): CA 62.984 62.984 63.547 -0.563 RESID 39 (P): CB 34.400 34.400 33.221 1.179 RESID 40 (E): N 119.026 119.026 121.700 -2.674 RESID 40 (E): HA 4.728 4.728 4.548 0.180 RESID 40 (E): C 177.827 177.827 178.314 -0.487 RESID 40 (E): CA 53.970 53.970 54.951 -0.981 RESID 40 (E): CB 33.400 33.400 31.383 2.017 RESID 40 (E): H 9.178 9.178 8.929 0.249 RESID 41 (L): N 123.708 123.708 124.958 -1.250 RESID 41 (L): HA 3.894 3.894 4.244 -0.350 RESID 41 (L): C 178.730 178.730 177.606 1.124 RESID 41 (L): CA 58.407 58.407 57.606 0.801 RESID 41 (L): CB 41.653 41.653 41.434 0.219 RESID 41 (L): H 9.160 9.160 8.836 0.324 RESID 42 (S): N 110.500 110.500 114.477 -3.977 RESID 42 (S): HA 4.010 4.010 4.304 -0.294 RESID 42 (S): C 176.300 176.300 174.977 1.323 RESID 42 (S): CA 61.600 61.600 60.730 0.870 RESID 42 (S): CB 62.140 62.140 62.786 -0.646 RESID 42 (S): H 8.415 8.415 8.586 -0.171 RESID 43 (D): N 119.770 119.770 120.913 -1.143 RESID 43 (D): HA 4.457 4.457 4.637 -0.180 RESID 43 (D): C 176.150 176.150 176.334 -0.184 RESID 43 (D): CA 56.750 56.750 55.742 1.008 RESID 43 (D): CB 42.700 42.700 40.914 1.786 RESID 43 (D): H 7.690 7.690 8.119 -0.429 RESID 44 (W): N 118.500 118.500 121.381 -2.881 RESID 44 (W): HA 4.210 4.210 4.479 -0.269 RESID 44 (W): C 177.150 177.150 177.592 -0.442 RESID 44 (W): CA 59.387 59.387 59.386 0.000 RESID 44 (W): CB 30.310 30.310 29.863 0.447 RESID 44 (W): H 7.464 7.464 7.303 0.161 RESID 45 (L): N 114.100 114.100 121.002 -6.902 RESID 45 (L): HA 4.175 4.175 4.028 0.147 RESID 45 (L): C 176.300 176.300 175.872 0.428 RESID 45 (L): CA 59.560 59.560 60.440 -0.880 RESID 45 (L): CB 39.220 39.220 39.343 -0.123 RESID 45 (L): H 7.550 7.550 8.580 -1.030 RESID 46 (P): HA 4.380 4.380 4.195 0.185 RESID 46 (P): C 176.799 176.799 177.409 -0.610 RESID 46 (P): CA 65.287 65.287 64.439 0.848 RESID 46 (P): CB 31.600 31.600 31.003 0.597 RESID 47 (Y): N 113.790 113.790 117.588 -3.798 RESID 47 (Y): HA 4.120 4.120 4.590 -0.470 RESID 47 (Y): C 175.730 175.730 178.276 -2.546 RESID 47 (Y): CA 59.200 59.200 57.252 1.948 RESID 47 (Y): CB 38.016 38.016 37.423 0.593 RESID 47 (Y): H 8.291 8.291 8.100 0.191 RESID 48 (Q): N 116.524 116.524 120.352 -3.828 RESID 48 (Q): HA 3.885 3.885 3.967 -0.082 RESID 48 (Q): C 174.381 174.381 176.175 -1.794 RESID 48 (Q): CA 59.826 59.826 59.752 0.074 RESID 48 (Q): CB 31.000 31.000 28.732 2.268 RESID 48 (Q): H 7.300 7.300 7.473 -0.173 RESID 49 (D): N 114.657 114.657 113.995 0.662 RESID 49 (D): HA 4.687 4.687 4.662 0.025 RESID 49 (D): C 176.307 176.307 175.850 0.457 RESID 49 (D): CA 51.735 51.735 53.652 -1.917 RESID 49 (D): CB 40.200 40.200 41.265 -1.065 RESID 49 (D): H 7.854 7.854 8.506 -0.652 RESID 50 (K): N 123.514 123.514 117.545 5.969 RESID 50 (K): HA 4.590 4.590 4.696 -0.106 RESID 50 (K): C 172.964 172.964 175.514 -2.550 RESID 50 (K): CA 54.693 54.693 55.358 -0.665 RESID 50 (K): CB 33.355 33.355 35.026 -1.671 RESID 50 (K): H 7.833 7.833 7.470 0.363 RESID 51 (Y): N 118.375 118.375 115.579 2.796 RESID 51 (Y): HA 6.055 6.055 5.686 0.369 RESID 51 (Y): C 175.875 175.875 175.925 -0.050 RESID 51 (Y): CA 56.421 56.421 56.507 -0.086 RESID 51 (Y): CB 42.477 42.477 42.621 -0.144 RESID 51 (Y): H 7.745 7.745 8.390 -0.645 RESID 52 (V): N 112.527 112.527 115.471 -2.944 RESID 52 (V): HA 5.500 5.500 4.918 0.582 RESID 52 (V): C 173.910 173.910 173.937 -0.027 RESID 52 (V): CA 58.696 58.696 60.370 -1.674 RESID 52 (V): CB 36.492 36.492 35.241 1.251 RESID 52 (V): H 8.673 8.673 8.398 0.275 RESID 53 (L): N 124.294 124.294 125.330 -1.036 RESID 53 (L): HA 4.900 4.900 5.234 -0.334 RESID 53 (L): C 175.070 175.070 174.448 0.622 RESID 53 (L): CA 52.566 52.566 53.425 -0.859 RESID 53 (L): CB 45.230 45.230 46.471 -1.241 RESID 53 (L): H 9.137 9.137 9.078 0.059 RESID 54 (V): N 127.850 127.850 126.616 1.234 RESID 54 (V): HA 4.510 4.510 4.690 -0.180 RESID 54 (V): C 174.030 174.030 174.625 -0.595 RESID 54 (V): CA 61.825 61.825 60.199 1.626 RESID 54 (V): CB 32.691 32.691 32.380 0.311 RESID 54 (V): H 8.619 8.619 8.924 -0.305 RESID 55 (V): N 127.181 127.181 128.196 -1.015 RESID 55 (V): HA 5.085 5.085 4.811 0.274 RESID 55 (V): C 174.942 174.942 174.569 0.373 RESID 55 (V): CA 60.069 60.069 61.293 -1.224 RESID 55 (V): CB 33.222 33.222 33.884 -0.662 RESID 55 (V): H 8.578 8.578 9.091 -0.513 RESID 56 (T): N 117.420 117.420 122.439 -5.019 RESID 56 (T): HA 5.590 5.590 5.048 0.542 RESID 56 (T): C 172.640 172.640 172.802 -0.162 RESID 56 (T): CA 59.359 59.359 60.873 -1.514 RESID 56 (T): CB 70.715 70.715 70.504 0.211 RESID 56 (T): H 8.710 8.710 8.849 -0.139 RESID 57 (S): HA 5.250 5.250 5.185 0.065 RESID 57 (S): CA 57.730 57.730 57.009 0.721 RESID 57 (S): CB 64.500 64.500 65.517 -1.017 RESID 57 (S): H 8.075 8.075 8.812 -0.737 RESID 58 (T): H 7.900 7.900 8.551 -0.651 RESID 59 (T): HA 4.900 4.900 4.155 0.745 RESID 59 (T): CA 61.200 61.200 64.169 -2.969 RESID 59 (T): CB 73.400 73.400 69.353 4.047 RESID 59 (T): H 9.230 9.230 7.620 1.610 RESID 60 (G): CA 46.500 46.500 44.741 1.759 RESID 61 (Q): HA 4.406 4.406 3.899 0.507 RESID 61 (Q): C 175.950 175.950 175.948 0.002 RESID 61 (Q): CA 55.350 55.350 56.861 -1.511 RESID 61 (Q): CB 29.160 29.160 27.192 1.968 RESID 62 (G): N 108.420 108.420 103.704 4.716 RESID 62 (G): C 173.134 173.134 173.854 -0.720 RESID 62 (G): CA 45.784 45.784 44.846 0.938 RESID 62 (G): H 8.073 8.073 8.663 -0.590 RESID 63 (D): N 118.400 118.400 119.724 -1.324 RESID 63 (D): HA 4.780 4.780 4.763 0.017 RESID 63 (D): CA 53.296 53.296 52.590 0.706 RESID 63 (D): CB 42.740 42.740 42.501 0.239 RESID 63 (D): H 7.248 7.248 7.902 -0.654 RESID 64 (L): HA 4.400 4.400 4.421 -0.021 RESID 64 (L): CA 53.150 53.150 52.223 0.927 RESID 64 (L): CB 41.687 41.687 42.252 -0.564 RESID 64 (L): H 8.445 8.445 7.966 0.479 RESID 65 (P): HA 4.293 4.293 4.344 -0.051 RESID 65 (P): CA 62.344 62.344 62.353 -0.009 RESID 65 (P): CB 32.480 32.480 32.581 -0.101 RESID 66 (D): N 121.200 121.200 121.564 -0.364 RESID 66 (D): HA 4.260 4.260 4.292 -0.032 RESID 66 (D): CA 57.630 57.630 56.167 1.463 RESID 66 (D): CB 40.800 40.800 40.652 0.148 RESID 66 (D): H 8.605 8.605 8.928 -0.323 RESID 67 (S): HA 4.292 4.292 4.294 -0.002 RESID 67 (S): C 175.650 175.650 175.170 0.480 RESID 67 (S): CA 60.500 60.500 60.595 -0.095 RESID 67 (S): CB 63.530 63.530 63.449 0.081 RESID 68 (I): N 120.550 120.550 119.912 0.638 RESID 68 (I): HA 5.110 5.110 4.342 0.768 RESID 68 (I): C 174.713 174.713 176.286 -1.573 RESID 68 (I): CA 60.400 60.400 60.568 -0.168 RESID 68 (I): CB 43.240 43.240 39.158 4.082 RESID 68 (I): H 7.870 7.870 7.619 0.251 RESID 69 (V): N 125.740 125.740 123.493 2.247 RESID 69 (V): HA 3.745 3.745 3.621 0.124 RESID 69 (V): C 174.500 174.500 174.865 -0.365 RESID 69 (V): CA 68.550 68.550 69.440 -0.890 RESID 69 (V): CB 30.130 30.130 29.347 0.783 RESID 69 (V): H 7.428 7.428 7.957 -0.529 RESID 70 (P): HA 4.292 4.292 4.304 -0.012 RESID 70 (P): C 180.820 180.820 178.919 1.901 RESID 70 (P): CA 66.470 66.470 66.024 0.446 RESID 70 (P): CB 30.657 30.657 31.228 -0.571 RESID 71 (L): N 119.467 119.467 120.064 -0.597 RESID 71 (L): HA 3.845 3.845 4.059 -0.214 RESID 71 (L): C 176.489 176.489 178.402 -1.913 RESID 71 (L): CA 58.207 58.207 57.862 0.345 RESID 71 (L): CB 41.486 41.486 41.762 -0.276 RESID 71 (L): H 7.918 7.918 7.364 0.554 RESID 72 (F): N 119.361 119.361 119.496 -0.135 RESID 72 (F): HA 3.145 3.145 3.400 -0.255 RESID 72 (F): C 175.968 175.968 177.107 -1.139 RESID 72 (F): CA 61.821 61.821 61.724 0.097 RESID 72 (F): CB 39.547 39.547 38.669 0.878 RESID 72 (F): H 7.903 7.903 8.703 -0.800 RESID 73 (Q): N 116.100 116.100 116.911 -0.811 RESID 73 (Q): HA 3.527 3.527 3.666 -0.139 RESID 73 (Q): C 177.871 177.871 178.530 -0.659 RESID 73 (Q): CA 58.140 58.140 58.721 -0.581 RESID 73 (Q): CB 28.147 28.147 28.421 -0.274 RESID 73 (Q): H 9.042 9.042 8.705 0.337 RESID 74 (G): N 107.110 107.110 108.838 -1.728 RESID 74 (G): C 175.894 175.894 176.046 -0.152 RESID 74 (G): CA 47.280 47.280 46.984 0.296 RESID 74 (G): H 8.045 8.045 8.014 0.031 RESID 75 (I): N 123.629 123.629 122.717 0.912 RESID 75 (I): HA 3.050 3.050 3.320 -0.270 RESID 75 (I): C 178.622 178.622 177.159 1.463 RESID 75 (I): CA 65.257 65.257 64.876 0.381 RESID 75 (I): CB 37.968 37.968 37.393 0.575 RESID 75 (I): H 8.174 8.174 8.111 0.063 RESID 76 (K): N 119.363 119.363 118.445 0.918 RESID 76 (K): HA 3.305 3.305 3.752 -0.447 RESID 76 (K): C 177.909 177.909 178.294 -0.385 RESID 76 (K): CA 59.705 59.705 59.243 0.462 RESID 76 (K): CB 32.350 32.350 31.886 0.464 RESID 76 (K): H 7.600 7.600 7.336 0.264 RESID 77 (D): N 115.190 115.190 118.379 -3.189 RESID 77 (D): HA 4.482 4.482 4.581 -0.099 RESID 77 (D): C 178.825 178.825 178.423 0.402 RESID 77 (D): CA 56.280 56.280 56.168 0.112 RESID 77 (D): CB 41.190 41.190 41.735 -0.545 RESID 77 (D): H 8.482 8.482 8.335 0.147 RESID 78 (S): N 112.576 112.576 115.954 -3.378 RESID 78 (S): HA 4.728 4.728 4.412 0.316 RESID 78 (S): C 174.556 174.556 174.924 -0.368 RESID 78 (S): CA 60.045 60.045 60.392 -0.347 RESID 78 (S): CB 64.643 64.643 64.053 0.590 RESID 78 (S): H 8.273 8.273 8.026 0.247 RESID 79 (L): N 120.833 120.833 120.839 -0.006 RESID 79 (L): HA 4.815 4.815 4.423 0.392 RESID 79 (L): C 176.251 176.251 178.733 -2.482 RESID 79 (L): CA 53.960 53.960 56.380 -2.420 RESID 79 (L): CB 39.196 39.196 42.036 -2.841 RESID 79 (L): H 7.025 7.025 7.740 -0.715 RESID 80 (G): N 108.861 108.861 106.814 2.047 RESID 80 (G): C 173.623 173.623 173.545 0.078 RESID 80 (G): CA 46.229 46.229 46.387 -0.158 RESID 80 (G): H 7.499 7.499 8.108 -0.609 RESID 81 (F): N 121.441 121.441 119.827 1.614 RESID 81 (F): HA 5.060 5.060 4.729 0.331 RESID 81 (F): C 174.411 174.411 172.513 1.898 RESID 81 (F): CA 57.211 57.211 56.947 0.264 RESID 81 (F): CB 40.620 40.620 41.965 -1.345 RESID 81 (F): H 8.018 8.018 7.518 0.500 RESID 82 (Q): N 126.480 126.480 122.209 4.271 RESID 82 (Q): HA 4.890 4.890 4.732 0.158 RESID 82 (Q): C 172.700 172.700 173.857 -1.157 RESID 82 (Q): CA 54.177 54.177 52.029 2.148 RESID 82 (Q): CB 32.600 32.600 30.423 2.177 RESID 82 (Q): H 9.588 9.588 7.692 1.896 RESID 83 (P): HA 4.373 4.373 4.155 0.218 RESID 83 (P): C 178.163 178.163 176.634 1.529 RESID 83 (P): CA 63.691 63.691 64.745 -1.054 RESID 83 (P): CB 31.865 31.865 32.278 -0.413 RESID 84 (N): N 116.900 116.900 114.076 2.824 RESID 84 (N): HA 4.769 4.769 4.804 -0.035 RESID 84 (N): C 173.332 173.332 173.479 -0.147 RESID 84 (N): CA 52.560 52.560 52.604 -0.044 RESID 84 (N): CB 39.260 39.260 40.273 -1.013 RESID 84 (N): H 8.578 8.578 7.931 0.647 RESID 85 (L): N 124.380 124.380 122.313 2.067 RESID 85 (L): HA 4.046 4.046 4.262 -0.216 RESID 85 (L): C 175.880 175.880 175.721 0.159 RESID 85 (L): CA 55.842 55.842 55.086 0.756 RESID 85 (L): CB 42.300 42.300 42.987 -0.687 RESID 85 (L): H 7.240 7.240 7.608 -0.368 RESID 86 (R): N 128.715 128.715 123.812 4.903 RESID 86 (R): HA 5.794 5.794 5.712 0.082 RESID 86 (R): C 175.554 175.554 175.611 -0.057 RESID 86 (R): CA 54.442 54.442 53.264 1.178 RESID 86 (R): CB 32.873 32.873 33.523 -0.650 RESID 86 (R): H 7.732 7.732 7.794 -0.062 RESID 87 (Y): N 117.420 117.420 117.192 0.228 RESID 87 (Y): HA 6.765 6.765 5.824 0.941 RESID 87 (Y): C 172.931 172.931 173.551 -0.620 RESID 87 (Y): CA 55.261 55.261 56.357 -1.096 RESID 87 (Y): CB 44.938 44.938 41.455 3.483 RESID 87 (Y): H 8.783 8.783 8.074 0.709 RESID 88 (G): N 107.765 107.765 106.153 1.612 RESID 88 (G): C 172.621 172.621 171.802 0.819 RESID 88 (G): CA 43.861 43.861 43.520 0.341 RESID 88 (G): H 8.905 8.905 8.819 0.086 RESID 89 (V): N 118.180 118.180 118.887 -0.707 RESID 89 (V): HA 5.001 5.001 4.862 0.139 RESID 89 (V): C 172.939 172.939 174.152 -1.213 RESID 89 (V): CA 60.999 60.999 61.701 -0.702 RESID 89 (V): CB 36.398 36.398 36.494 -0.096 RESID 89 (V): H 7.499 7.499 8.440 -0.941 RESID 90 (I): N 125.000 125.000 125.521 -0.521 RESID 90 (I): HA 4.127 4.127 4.082 0.045 RESID 90 (I): C 173.099 173.099 173.773 -0.674 RESID 90 (I): CA 60.488 60.488 59.854 0.634 RESID 90 (I): CB 40.398 40.398 40.587 -0.189 RESID 90 (I): H 8.810 8.810 8.807 0.003 RESID 91 (A): N 129.036 129.036 129.931 -0.895 RESID 91 (A): HA 5.326 5.326 5.370 -0.044 RESID 91 (A): C 174.000 174.000 175.738 -1.738 RESID 91 (A): CA 49.000 49.000 49.731 -0.731 RESID 91 (A): CB 22.100 22.100 21.108 0.993 RESID 91 (A): H 9.253 9.253 8.920 0.333 RESID 92 (L): HA 4.931 4.931 4.982 -0.051 RESID 92 (L): C 177.366 177.366 177.076 0.290 RESID 92 (L): CA 54.917 54.917 54.232 0.685 RESID 92 (L): CB 43.400 43.400 46.109 -2.709 RESID 93 (G): N 110.663 110.663 109.101 1.562 RESID 93 (G): C 172.029 172.029 171.895 0.134 RESID 93 (G): CA 45.730 45.730 45.983 -0.253 RESID 93 (G): H 8.687 8.687 8.652 0.035 RESID 94 (D): N 119.304 119.304 121.184 -1.880 RESID 94 (D): HA 5.260 5.260 5.572 -0.312 RESID 94 (D): C 176.978 176.978 177.745 -0.767 RESID 94 (D): CA 53.607 53.607 52.048 1.559 RESID 94 (D): CB 43.000 43.000 43.279 -0.279 RESID 94 (D): H 8.129 8.129 8.516 -0.387 RESID 95 (S): N 123.897 123.897 122.576 1.321 RESID 95 (S): HA 3.895 3.895 4.245 -0.349 RESID 95 (S): C 175.243 175.243 175.516 -0.273 RESID 95 (S): CA 60.183 60.183 60.834 -0.652 RESID 95 (S): CB 61.700 61.700 62.795 -1.095 RESID 95 (S): H 8.878 8.878 9.560 -0.682 RESID 96 (S): N 119.248 119.248 117.042 2.206 RESID 96 (S): HA 4.209 4.209 4.318 -0.109 RESID 96 (S): C 173.900 173.900 174.681 -0.781 RESID 96 (S): CA 60.197 60.197 59.642 0.555 RESID 96 (S): CB 63.000 63.000 63.720 -0.720 RESID 96 (S): H 9.124 9.124 8.285 0.839 RESID 97 (Y): N 120.889 120.889 120.741 0.148 RESID 97 (Y): HA 4.888 4.888 4.493 0.395 RESID 97 (Y): C 175.972 175.972 175.518 0.454 RESID 97 (Y): CA 55.750 55.750 58.388 -2.638 RESID 97 (Y): CB 39.820 39.820 39.376 0.444 RESID 97 (Y): H 7.664 7.664 7.891 -0.227 RESID 98 (V): N 116.952 116.952 118.828 -1.876 RESID 98 (V): HA 4.060 4.060 4.055 0.005 RESID 98 (V): C 175.969 175.969 175.970 -0.001 RESID 98 (V): CA 62.840 62.840 62.380 0.460 RESID 98 (V): CB 32.600 32.600 32.883 -0.283 RESID 98 (V): H 7.970 7.970 8.269 -0.299 RESID 99 (N): N 118.156 118.156 116.519 1.637 RESID 99 (N): HA 4.511 4.511 4.441 0.070 RESID 99 (N): C 174.329 174.329 175.680 -1.351 RESID 99 (N): CA 53.031 53.031 54.144 -1.113 RESID 99 (N): CB 37.238 37.238 36.819 0.419 RESID 99 (N): H 8.296 8.296 8.642 -0.346 RESID 100 (F): N 118.649 118.649 119.107 -0.458 RESID 100 (F): HA 4.415 4.415 3.990 0.425 RESID 100 (F): C 174.400 174.400 175.513 -1.113 RESID 100 (F): CA 58.190 58.190 61.131 -2.941 RESID 100 (F): CB 39.679 39.679 38.028 1.651 RESID 100 (F): H 7.855 7.855 8.478 -0.623 RESID 101 (C): HA 3.585 3.585 4.267 -0.682 RESID 101 (C): CA 62.740 62.740 56.375 6.365 RESID 101 (C): CB 26.000 26.000 26.896 -0.896 RESID 101 (C): H 9.240 9.240 7.919 1.321 RESID 102 (N): HA 4.220 4.220 4.383 -0.163 RESID 102 (N): CA 57.200 57.200 57.224 -0.024 RESID 102 (N): CB 38.600 38.600 38.268 0.332 RESID 102 (N): H 8.300 8.300 8.858 -0.558 RESID 103 (G): C 175.690 175.690 175.899 -0.209 RESID 103 (G): CA 47.350 47.350 47.083 0.267 RESID 104 (G): N 106.150 106.150 109.710 -3.560 RESID 104 (G): C 174.570 174.570 176.190 -1.620 RESID 104 (G): CA 47.350 47.350 46.345 1.005 RESID 104 (G): H 7.108 7.108 7.690 -0.582 RESID 105 (K): N 120.732 120.732 122.238 -1.506 RESID 105 (K): HA 3.937 3.937 3.977 -0.040 RESID 105 (K): C 179.706 179.706 179.255 0.451 RESID 105 (K): CA 60.308 60.308 59.929 0.379 RESID 105 (K): CB 31.797 31.797 32.247 -0.450 RESID 105 (K): H 7.708 7.708 7.698 0.010 RESID 106 (Q): N 119.087 119.087 117.387 1.700 RESID 106 (Q): HA 4.142 4.142 4.159 -0.017 RESID 106 (Q): C 179.418 179.418 178.389 1.029 RESID 106 (Q): CA 58.875 58.875 58.224 0.651 RESID 106 (Q): CB 28.759 28.759 28.108 0.651 RESID 106 (Q): H 8.738 8.738 8.555 0.183 RESID 107 (F): N 123.088 123.088 120.473 2.615 RESID 107 (F): HA 4.250 4.250 4.412 -0.162 RESID 107 (F): C 178.403 178.403 177.875 0.528 RESID 107 (F): CA 62.185 62.185 61.692 0.493 RESID 107 (F): CB 39.451 39.451 38.806 0.645 RESID 107 (F): H 7.922 7.922 7.482 0.440 RESID 108 (D): N 117.118 117.118 120.204 -3.086 RESID 108 (D): HA 4.374 4.374 4.523 -0.149 RESID 108 (D): C 176.973 176.973 178.306 -1.333 RESID 108 (D): CA 58.429 58.429 57.547 0.882 RESID 108 (D): CB 44.123 44.123 40.987 3.135 RESID 108 (D): H 8.305 8.305 8.112 0.193 RESID 109 (A): N 118.590 118.590 122.658 -4.068 RESID 109 (A): HA 4.050 4.050 4.008 0.042 RESID 109 (A): C 180.430 180.430 179.374 1.056 RESID 109 (A): CA 55.196 55.196 55.368 -0.172 RESID 109 (A): CB 18.107 18.107 18.618 -0.511 RESID 109 (A): H 8.332 8.332 8.149 0.183 RESID 110 (L): N 120.402 120.402 120.086 0.316 RESID 110 (L): HA 4.085 4.085 3.943 0.142 RESID 110 (L): C 177.801 177.801 179.029 -1.228 RESID 110 (L): CA 57.640 57.640 57.640 0.000 RESID 110 (L): CB 41.756 41.756 40.810 0.946 RESID 110 (L): H 7.868 7.868 8.140 -0.272 RESID 111 (L): N 116.945 116.945 117.033 -0.088 RESID 111 (L): HA 3.718 3.718 4.038 -0.320 RESID 111 (L): C 179.838 179.838 179.712 0.126 RESID 111 (L): CA 57.965 57.965 57.135 0.830 RESID 111 (L): CB 38.860 38.860 41.269 -2.409 RESID 111 (L): H 7.704 7.704 7.299 0.405 RESID 112 (Q): N 118.484 118.484 118.034 0.450 RESID 112 (Q): HA 4.141 4.141 4.135 0.006 RESID 112 (Q): C 181.218 181.218 178.679 2.539 RESID 112 (Q): CA 58.966 58.966 57.875 1.091 RESID 112 (Q): CB 29.260 29.260 28.075 1.185 RESID 112 (Q): H 8.441 8.441 7.919 0.522 RESID 113 (E): N 122.905 122.905 118.363 4.542 RESID 113 (E): HA 4.181 4.181 4.067 0.114 RESID 113 (E): C 178.001 178.001 178.112 -0.111 RESID 113 (E): CA 58.985 58.985 58.279 0.707 RESID 113 (E): CB 29.270 29.270 29.398 -0.128 RESID 113 (E): H 8.305 8.305 8.115 0.190 RESID 114 (Q): N 117.332 117.332 117.767 -0.435 RESID 114 (Q): HA 4.595 4.595 4.235 0.360 RESID 114 (Q): C 174.538 174.538 177.270 -2.732 RESID 114 (Q): CA 56.417 56.417 57.816 -1.399 RESID 114 (Q): CB 25.830 25.830 29.966 -4.136 RESID 114 (Q): H 7.520 7.520 7.665 -0.145 RESID 115 (S): N 109.100 109.100 108.912 0.188 RESID 115 (S): HA 4.200 4.200 4.512 -0.312 RESID 115 (S): C 172.302 172.302 173.880 -1.578 RESID 115 (S): CA 60.400 60.400 58.383 2.017 RESID 115 (S): CB 61.325 61.325 64.568 -3.243 RESID 115 (S): H 7.950 7.950 7.944 0.006 RESID 116 (A): N 121.059 121.059 125.728 -4.669 RESID 116 (A): HA 4.794 4.794 4.241 0.553 RESID 116 (A): C 176.774 176.774 176.350 0.424 RESID 116 (A): CA 51.690 51.690 52.686 -0.996 RESID 116 (A): CB 21.365 21.365 20.357 1.008 RESID 116 (A): H 7.813 7.813 7.776 0.037 RESID 117 (Q): N 118.000 118.000 119.078 -1.078 RESID 117 (Q): HA 4.618 4.618 4.696 -0.078 RESID 117 (Q): C 173.769 173.769 175.043 -1.274 RESID 117 (Q): CA 54.556 54.556 54.585 -0.029 RESID 117 (Q): CB 30.735 30.735 31.519 -0.784 RESID 117 (Q): H 8.591 8.591 8.354 0.237 RESID 118 (R): N 127.947 127.947 125.825 2.122 RESID 118 (R): HA 3.308 3.308 3.202 0.106 RESID 118 (R): C 176.758 176.758 175.506 1.252 RESID 118 (R): CA 56.186 56.186 56.191 -0.005 RESID 118 (R): CB 30.310 30.310 31.363 -1.053 RESID 118 (R): H 8.659 8.659 8.832 -0.173 RESID 119 (V): N 131.939 131.939 123.787 8.152 RESID 119 (V): HA 4.113 4.113 4.277 -0.164 RESID 119 (V): C 176.775 176.775 176.093 0.682 RESID 119 (V): CA 62.174 62.174 62.134 0.040 RESID 119 (V): CB 32.394 32.394 32.924 -0.530 RESID 119 (V): H 9.520 9.520 8.309 1.211 RESID 120 (G): N 116.074 116.074 116.278 -0.204 RESID 120 (G): C 172.757 172.757 173.515 -0.758 RESID 120 (G): CA 43.898 43.898 45.283 -1.385 RESID 120 (G): H 8.755 8.755 8.499 0.256 RESID 121 (E): N 118.754 118.754 120.447 -1.693 RESID 121 (E): HA 4.666 4.666 4.775 -0.109 RESID 121 (E): C 177.419 177.419 176.202 1.217 RESID 121 (E): CA 54.491 54.491 55.120 -0.629 RESID 121 (E): CB 31.498 31.498 31.128 0.369 RESID 121 (E): H 8.594 8.594 8.621 -0.027 RESID 122 (M): N 122.642 122.642 120.319 2.323 RESID 122 (M): HA 4.415 4.415 4.885 -0.470 RESID 122 (M): C 175.351 175.351 174.929 0.422 RESID 122 (M): CA 57.024 57.024 54.992 2.033 RESID 122 (M): CB 34.210 34.210 33.482 0.728 RESID 122 (M): H 8.892 8.892 8.488 0.404 RESID 123 (L): N 129.535 129.535 121.911 7.624 RESID 123 (L): HA 4.350 4.350 4.450 -0.100 RESID 123 (L): C 173.124 173.124 174.578 -1.454 RESID 123 (L): CA 53.739 53.739 53.041 0.698 RESID 123 (L): CB 41.078 41.078 42.896 -1.818 RESID 123 (L): H 7.868 7.868 7.375 0.493 RESID 124 (L): N 127.120 127.120 125.714 1.406 RESID 124 (L): HA 5.055 5.055 4.664 0.391 RESID 124 (L): C 176.379 176.379 176.195 0.184 RESID 124 (L): CA 53.550 53.550 53.152 0.398 RESID 124 (L): CB 41.378 41.378 42.430 -1.052 RESID 124 (L): H 8.346 8.346 8.248 0.098 RESID 125 (I): N 124.337 124.337 125.062 -0.725 RESID 125 (I): HA 4.180 4.180 4.279 -0.100 RESID 125 (I): C 174.303 174.303 175.086 -0.783 RESID 125 (I): CA 61.100 61.100 62.024 -0.924 RESID 125 (I): CB 39.943 39.943 39.977 -0.034 RESID 125 (I): H 8.974 8.974 8.719 0.255 RESID 126 (D): N 127.113 127.113 128.620 -1.507 RESID 126 (D): HA 5.115 5.115 5.562 -0.447 RESID 126 (D): C 176.766 176.766 176.126 0.640 RESID 126 (D): CA 51.847 51.847 51.988 -0.141 RESID 126 (D): CB 41.100 41.100 42.432 -1.332 RESID 126 (D): H 9.397 9.397 8.868 0.529 RESID 127 (A): N 131.178 131.178 131.434 -0.256 RESID 127 (A): HA 4.316 4.316 4.510 -0.194 RESID 127 (A): C 178.530 178.530 178.903 -0.373 RESID 127 (A): CA 53.847 53.847 54.002 -0.155 RESID 127 (A): CB 18.792 18.792 19.099 -0.307 RESID 127 (A): H 9.696 9.696 9.203 0.493 RESID 128 (S): N 112.064 112.064 112.194 -0.130 RESID 128 (S): HA 4.224 4.224 4.247 -0.023 RESID 128 (S): C 175.000 175.000 175.599 -0.599 RESID 128 (S): CA 61.246 61.246 60.705 0.541 RESID 128 (S): CB 63.310 63.310 63.392 -0.082 RESID 128 (S): H 8.373 8.373 8.296 0.077 RESID 129 (E): N 119.468 119.468 118.541 0.927 RESID 129 (E): HA 4.400 4.400 4.454 -0.054 RESID 129 (E): C 175.947 175.947 176.165 -0.218 RESID 129 (E): CA 56.415 56.415 56.770 -0.355 RESID 129 (E): CB 31.730 31.730 31.880 -0.150 RESID 129 (E): H 7.267 7.267 7.636 -0.369 RESID 130 (N): N 115.968 115.968 118.041 -2.073 RESID 130 (N): HA 5.166 5.166 5.127 0.039 RESID 130 (N): C 172.000 172.000 173.891 -1.891 RESID 130 (N): CA 50.223 50.223 50.761 -0.538 RESID 130 (N): CB 39.666 39.666 39.854 -0.188 RESID 130 (N): H 8.072 8.072 8.257 -0.185 RESID 131 (P): HA 4.550 4.550 4.610 -0.060 RESID 131 (P): C 176.400 176.400 176.367 0.033 RESID 131 (P): CA 63.500 63.500 63.577 -0.077 RESID 131 (P): CB 32.300 32.300 31.894 0.406 RESID 132 (E): N 119.000 119.000 119.136 -0.136 RESID 132 (E): HA 5.020 5.020 4.814 0.206 RESID 132 (E): C 174.200 174.200 175.224 -1.024 RESID 132 (E): CA 53.000 53.000 53.106 -0.106 RESID 132 (E): CB 29.700 29.700 29.382 0.318 RESID 132 (E): H 7.690 7.690 8.078 -0.388 RESID 133 (P): HA 4.000 4.000 4.231 -0.231 RESID 133 (P): C 177.391 177.391 178.167 -0.776 RESID 133 (P): CA 65.469 65.469 65.177 0.292 RESID 133 (P): CB 32.145 32.145 32.003 0.142 RESID 134 (E): N 122.846 122.846 117.926 4.920 RESID 134 (E): HA 5.220 5.220 4.177 1.043 RESID 134 (E): C 178.385 178.385 178.867 -0.482 RESID 134 (E): CA 57.592 57.592 59.180 -1.588 RESID 134 (E): CB 26.590 26.590 28.689 -2.099 RESID 134 (E): H 10.707 10.707 8.877 1.829 RESID 135 (T): N 113.016 113.016 110.698 2.318 RESID 135 (T): HA 4.182 4.182 4.197 -0.015 RESID 135 (T): C 176.460 176.460 176.003 0.457 RESID 135 (T): CA 64.752 64.752 64.921 -0.169 RESID 135 (T): CB 69.248 69.248 68.860 0.388 RESID 135 (T): H 8.168 8.168 8.251 -0.083 RESID 136 (E): N 118.978 118.978 121.776 -2.798 RESID 136 (E): HA 4.564 4.564 4.389 0.175 RESID 136 (E): C 178.370 178.370 178.670 -0.300 RESID 136 (E): CA 56.913 56.913 58.469 -1.556 RESID 136 (E): CB 32.100 32.100 30.608 1.492 RESID 136 (E): H 7.680 7.680 7.729 -0.049 RESID 137 (S): N 116.501 116.501 115.747 0.754 RESID 137 (S): HA 4.033 4.033 4.222 -0.189 RESID 137 (S): C 175.670 175.670 176.602 -0.932 RESID 137 (S): CA 62.330 62.330 61.921 0.409 RESID 137 (S): CB 61.380 61.380 63.123 -1.743 RESID 137 (S): H 8.824 8.824 8.321 0.503 RESID 138 (N): N 123.517 123.517 121.285 2.232 RESID 138 (N): HA 4.591 4.591 4.717 -0.126 RESID 138 (N): C 175.700 175.700 175.388 0.312 RESID 138 (N): CA 57.486 57.486 57.755 -0.269 RESID 138 (N): CB 34.253 34.253 37.090 -2.837 RESID 138 (N): H 8.564 8.564 8.491 0.073 RESID 139 (P): HA 4.455 4.455 4.335 0.120 RESID 139 (P): C 180.033 180.033 178.265 1.768 RESID 139 (P): CA 65.610 65.610 65.243 0.367 RESID 139 (P): CB 30.536 30.536 31.315 -0.779 RESID 140 (W): N 119.700 119.700 121.465 -1.765 RESID 140 (W): HA 4.333 4.333 4.466 -0.133 RESID 140 (W): C 179.195 179.195 178.067 1.128 RESID 140 (W): CA 62.180 62.180 61.600 0.580 RESID 140 (W): CB 30.751 30.751 29.466 1.285 RESID 140 (W): H 7.057 7.057 7.462 -0.405 RESID 141 (V): N 122.879 122.879 119.376 3.503 RESID 141 (V): HA 3.736 3.736 3.709 0.027 RESID 141 (V): C 177.416 177.416 178.558 -1.142 RESID 141 (V): CA 66.716 66.716 67.171 -0.455 RESID 141 (V): CB 31.432 31.432 31.581 -0.149 RESID 141 (V): H 9.629 9.629 8.945 0.684 RESID 142 (E): N 119.965 119.965 119.610 0.355 RESID 142 (E): HA 3.732 3.732 4.109 -0.377 RESID 142 (E): C 178.800 178.800 178.680 0.120 RESID 142 (E): CA 59.332 59.332 59.210 0.122 RESID 142 (E): CB 29.560 29.560 29.370 0.190 RESID 142 (E): H 8.551 8.551 8.104 0.447 RESID 143 (Q): N 115.364 115.364 119.498 -4.134 RESID 143 (Q): HA 4.290 4.290 4.104 0.186 RESID 143 (Q): C 177.840 177.840 177.860 -0.020 RESID 143 (Q): CA 59.363 59.363 58.594 0.769 RESID 143 (Q): CB 29.362 29.362 29.049 0.313 RESID 143 (Q): H 7.380 7.380 7.858 -0.478 RESID 144 (W): N 126.680 126.680 122.672 4.008 RESID 144 (W): HA 3.334 3.334 3.920 -0.586 RESID 144 (W): C 178.200 178.200 178.522 -0.322 RESID 144 (W): CA 62.960 62.960 60.658 2.302 RESID 144 (W): CB 28.525 28.525 28.290 0.235 RESID 144 (W): H 9.215 9.215 8.626 0.589 RESID 145 (G): N 100.130 100.130 105.226 -5.096 RESID 145 (G): C 177.391 177.391 175.547 1.844 RESID 145 (G): CA 46.760 46.760 47.242 -0.482 RESID 145 (G): H 8.834 8.834 8.645 0.189 RESID 146 (T): N 110.831 110.831 113.661 -2.830 RESID 146 (T): HA 4.319 4.319 4.038 0.281 RESID 146 (T): C 175.574 175.574 175.585 -0.011 RESID 146 (T): CA 63.260 63.260 64.017 -0.757 RESID 146 (T): CB 69.660 69.660 68.609 1.051 RESID 146 (T): H 7.594 7.594 7.633 -0.039 RESID 147 (L): N 120.678 120.678 119.786 0.892 RESID 147 (L): HA 4.058 4.058 4.095 -0.037 RESID 147 (L): C 177.176 177.176 177.019 0.157 RESID 147 (L): CA 54.314 54.314 55.581 -1.267 RESID 147 (L): CB 41.228 41.228 41.375 -0.147 RESID 147 (L): H 7.458 7.458 7.448 0.010 RESID 148 (L): N 117.062 117.062 118.513 -1.451 RESID 148 (L): HA 3.718 3.718 3.666 0.052 RESID 148 (L): C 175.570 175.570 176.990 -1.420 RESID 148 (L): CA 53.951 53.951 54.054 -0.103 RESID 148 (L): CB 39.600 39.600 40.704 -1.104 RESID 148 (L): H 6.482 6.482 6.867 -0.385 N HA C CA CB H RESID 3 (E): 2.019 -0.271 -1.009 0.363 -0.194 -0.079 RESID 4 (I): -4.676 0.459 0.754 -0.204 2.999 -0.333 RESID 5 (G): 4.827 ----- -1.565 0.535 ----- 0.546 RESID 6 (I): 1.070 0.184 -0.517 -0.637 -1.968 -0.097 RESID 7 (F): 0.304 -0.539 -0.641 2.062 0.952 -0.465 RESID 8 (V): ----- -0.128 0.046 0.768 0.938 ----- RESID 9 (G): -1.802 ----- 1.033 0.377 ----- 0.693 RESID 12 (Y): ----- 0.484 1.518 -0.629 1.854 ----- RESID 13 (G): 3.821 ----- 3.447 1.121 ----- 0.949 RESID 17 (L): ----- 0.146 1.759 0.958 -0.716 ----- RESID 18 (V): -0.008 -0.303 0.582 1.318 1.155 -0.150 RESID 19 (A): 0.030 -0.189 -0.888 -0.130 1.883 -0.208 RESID 20 (E): 0.245 -0.033 2.019 0.506 0.116 0.808 RESID 21 (E): 1.086 -0.051 0.584 0.344 0.232 0.385 RESID 22 (A): -1.538 -0.014 -0.546 -0.939 -0.507 -0.403 RESID 23 (E): -0.229 -0.588 -0.284 0.632 -0.691 -0.059 RESID 24 (A): 0.067 -0.062 1.240 0.397 -0.627 -0.249 RESID 25 (I): 1.327 0.015 0.557 -1.149 0.782 -0.808 RESID 26 (L): -1.057 0.063 0.216 -0.275 -0.101 -0.108 RESID 27 (T): 1.939 0.167 2.584 -0.597 -0.032 0.268 RESID 28 (A): 3.353 0.056 -0.328 0.631 -0.571 -0.109 RESID 29 (Q): -1.077 0.019 -0.428 -0.529 -0.220 -0.811 RESID 30 (G): 0.079 ----- 1.067 -0.004 ----- 0.263 RESID 31 (H): 0.895 0.039 0.634 0.638 0.513 -0.630 RESID 32 (K): 0.786 0.138 0.039 0.414 0.408 -0.183 RESID 33 (A): 0.536 0.228 -0.850 -0.671 0.581 0.876 RESID 34 (T): 0.578 -0.412 -1.979 0.802 -0.658 -0.834 RESID 35 (V): 2.741 -0.098 -0.807 -0.039 0.804 -0.245 RESID 36 (F): 0.724 -0.074 -0.018 0.922 0.174 0.011 RESID 37 (E): -0.918 0.065 -0.436 -0.740 0.562 -0.065 RESID 38 (D): -0.849 0.349 -0.755 0.497 0.164 0.968 RESID 39 (P): ----- 0.019 -0.248 -0.563 1.179 ----- RESID 40 (E): -2.674 0.180 -0.487 -0.981 2.017 0.249 RESID 41 (L): -1.250 -0.350 1.124 0.801 0.219 0.324 RESID 42 (S): -3.977 -0.294 1.323 0.870 -0.646 -0.171 RESID 43 (D): -1.143 -0.180 -0.184 1.008 1.786 -0.429 RESID 44 (W): -2.881 -0.269 -0.442 0.000 0.447 0.161 RESID 45 (L): -6.902 0.147 0.428 -0.880 -0.123 -1.030 RESID 46 (P): ----- 0.185 -0.610 0.848 0.597 ----- RESID 47 (Y): -3.798 -0.470 -2.546 1.948 0.593 0.191 RESID 48 (Q): -3.828 -0.082 -1.794 0.074 2.268 -0.173 RESID 49 (D): 0.662 0.025 0.457 -1.917 -1.065 -0.652 RESID 50 (K): 5.969 -0.106 -2.550 -0.665 -1.671 0.363 RESID 51 (Y): 2.796 0.369 -0.050 -0.086 -0.144 -0.645 RESID 52 (V): -2.944 0.582 -0.027 -1.674 1.251 0.275 RESID 53 (L): -1.036 -0.334 0.622 -0.859 -1.241 0.059 RESID 54 (V): 1.234 -0.180 -0.595 1.626 0.311 -0.305 RESID 55 (V): -1.015 0.274 0.373 -1.224 -0.662 -0.513 RESID 56 (T): -5.019 0.542 -0.162 -1.514 0.211 -0.139 RESID 57 (S): ----- 0.065 ----- 0.721 -1.017 -0.737 RESID 58 (T): ----- ----- ----- ----- ----- -0.651 RESID 59 (T): ----- 0.745 ----- -2.969 4.047 1.610 RESID 60 (G): ----- ----- ----- 1.759 ----- ----- RESID 61 (Q): ----- 0.507 0.002 -1.511 1.968 ----- RESID 62 (G): 4.716 ----- -0.720 0.938 ----- -0.590 RESID 63 (D): -1.324 0.017 ----- 0.706 0.239 -0.654 RESID 64 (L): ----- -0.021 ----- 0.927 -0.564 0.479 RESID 65 (P): ----- -0.051 ----- -0.009 -0.101 ----- RESID 66 (D): -0.364 -0.032 ----- 1.463 0.148 -0.323 RESID 67 (S): ----- -0.002 0.480 -0.095 0.081 ----- RESID 68 (I): 0.638 0.768 -1.573 -0.168 4.082 0.251 RESID 69 (V): 2.247 0.124 -0.365 -0.890 0.783 -0.529 RESID 70 (P): ----- -0.012 1.901 0.446 -0.571 ----- RESID 71 (L): -0.597 -0.214 -1.913 0.345 -0.276 0.554 RESID 72 (F): -0.135 -0.255 -1.139 0.097 0.878 -0.800 RESID 73 (Q): -0.811 -0.139 -0.659 -0.581 -0.274 0.337 RESID 74 (G): -1.728 ----- -0.152 0.296 ----- 0.031 RESID 75 (I): 0.912 -0.270 1.463 0.381 0.575 0.063 RESID 76 (K): 0.918 -0.447 -0.385 0.462 0.464 0.264 RESID 77 (D): -3.189 -0.099 0.402 0.112 -0.545 0.147 RESID 78 (S): -3.378 0.316 -0.368 -0.347 0.590 0.247 RESID 79 (L): -0.006 0.392 -2.482 -2.420 -2.841 -0.715 RESID 80 (G): 2.047 ----- 0.078 -0.158 ----- -0.609 RESID 81 (F): 1.614 0.331 1.898 0.264 -1.345 0.500 RESID 82 (Q): 4.271 0.158 -1.157 2.148 2.177 1.896 RESID 83 (P): ----- 0.218 1.529 -1.054 -0.413 ----- RESID 84 (N): 2.824 -0.035 -0.147 -0.044 -1.013 0.647 RESID 85 (L): 2.067 -0.216 0.159 0.756 -0.687 -0.368 RESID 86 (R): 4.903 0.082 -0.057 1.178 -0.650 -0.062 RESID 87 (Y): 0.228 0.941 -0.620 -1.096 3.483 0.709 RESID 88 (G): 1.612 ----- 0.819 0.341 ----- 0.086 RESID 89 (V): -0.707 0.139 -1.213 -0.702 -0.096 -0.941 RESID 90 (I): -0.521 0.045 -0.674 0.634 -0.189 0.003 RESID 91 (A): -0.895 -0.044 -1.738 -0.731 0.993 0.333 RESID 92 (L): ----- -0.051 0.290 0.685 -2.709 ----- RESID 93 (G): 1.562 ----- 0.134 -0.253 ----- 0.035 RESID 94 (D): -1.880 -0.312 -0.767 1.559 -0.279 -0.387 RESID 95 (S): 1.321 -0.349 -0.273 -0.652 -1.095 -0.682 RESID 96 (S): 2.206 -0.109 -0.781 0.555 -0.720 0.839 RESID 97 (Y): 0.148 0.395 0.454 -2.638 0.444 -0.227 RESID 98 (V): -1.876 0.005 -0.001 0.460 -0.283 -0.299 RESID 99 (N): 1.637 0.070 -1.351 -1.113 0.419 -0.346 RESID 100 (F): -0.458 0.425 -1.113 -2.941 1.651 -0.623 RESID 101 (C): ----- -0.682 ----- 6.365 -0.896 1.321 RESID 102 (N): ----- -0.163 ----- -0.024 0.332 -0.558 RESID 103 (G): ----- ----- -0.209 0.267 ----- ----- RESID 104 (G): -3.560 ----- -1.620 1.005 ----- -0.582 RESID 105 (K): -1.506 -0.040 0.451 0.379 -0.450 0.010 RESID 106 (Q): 1.700 -0.017 1.029 0.651 0.651 0.183 RESID 107 (F): 2.615 -0.162 0.528 0.493 0.645 0.440 RESID 108 (D): -3.086 -0.149 -1.333 0.882 3.135 0.193 RESID 109 (A): -4.068 0.042 1.056 -0.172 -0.511 0.183 RESID 110 (L): 0.316 0.142 -1.228 0.000 0.946 -0.272 RESID 111 (L): -0.088 -0.320 0.126 0.830 -2.409 0.405 RESID 112 (Q): 0.450 0.006 2.539 1.091 1.185 0.522 RESID 113 (E): 4.542 0.114 -0.111 0.707 -0.128 0.190 RESID 114 (Q): -0.435 0.360 -2.732 -1.399 -4.136 -0.145 RESID 115 (S): 0.188 -0.312 -1.578 2.017 -3.243 0.006 RESID 116 (A): -4.669 0.553 0.424 -0.996 1.008 0.037 RESID 117 (Q): -1.078 -0.078 -1.274 -0.029 -0.784 0.237 RESID 118 (R): 2.122 0.106 1.252 -0.005 -1.053 -0.173 RESID 119 (V): 8.152 -0.164 0.682 0.040 -0.530 1.211 RESID 120 (G): -0.204 ----- -0.758 -1.385 ----- 0.256 RESID 121 (E): -1.693 -0.109 1.217 -0.629 0.369 -0.027 RESID 122 (M): 2.323 -0.470 0.422 2.033 0.728 0.404 RESID 123 (L): 7.624 -0.100 -1.454 0.698 -1.818 0.493 RESID 124 (L): 1.406 0.391 0.184 0.398 -1.052 0.098 RESID 125 (I): -0.725 -0.100 -0.783 -0.924 -0.034 0.255 RESID 126 (D): -1.507 -0.447 0.640 -0.141 -1.332 0.529 RESID 127 (A): -0.256 -0.194 -0.373 -0.155 -0.307 0.493 RESID 128 (S): -0.130 -0.023 -0.599 0.541 -0.082 0.077 RESID 129 (E): 0.927 -0.054 -0.218 -0.355 -0.150 -0.369 RESID 130 (N): -2.073 0.039 -1.891 -0.538 -0.188 -0.185 RESID 131 (P): ----- -0.060 0.033 -0.077 0.406 ----- RESID 132 (E): -0.136 0.206 -1.024 -0.106 0.318 -0.388 RESID 133 (P): ----- -0.231 -0.776 0.292 0.142 ----- RESID 134 (E): 4.920 1.043 -0.482 -1.588 -2.099 1.829 RESID 135 (T): 2.318 -0.015 0.457 -0.169 0.388 -0.083 RESID 136 (E): -2.798 0.175 -0.300 -1.556 1.492 -0.049 RESID 137 (S): 0.754 -0.189 -0.932 0.409 -1.743 0.503 RESID 138 (N): 2.232 -0.126 0.312 -0.269 -2.837 0.073 RESID 139 (P): ----- 0.120 1.768 0.367 -0.779 ----- RESID 140 (W): -1.765 -0.133 1.128 0.580 1.285 -0.405 RESID 141 (V): 3.503 0.027 -1.142 -0.455 -0.149 0.684 RESID 142 (E): 0.355 -0.377 0.120 0.122 0.190 0.447 RESID 143 (Q): -4.134 0.186 -0.020 0.769 0.313 -0.478 RESID 144 (W): 4.008 -0.586 -0.322 2.302 0.235 0.589 RESID 145 (G): -5.096 ----- 1.844 -0.482 ----- 0.189 RESID 146 (T): -2.830 0.281 -0.011 -0.757 1.051 -0.039 RESID 147 (L): 0.892 -0.037 0.157 -1.267 -0.147 0.010 RESID 148 (L): -1.451 0.052 -1.420 -0.103 -1.104 -0.385 DATA CS_STAT_INFO N RMS: 2.604 ppm Count: 119 Average Difference: -0.122 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 154 Average Difference: -0.015 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 132 Average Difference: 0.127 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 141 Average Difference: -0.070 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 127 Average Difference: -0.057 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 125 Average Difference: -0.038 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.527 -0.298 RESID 2 (A): C 173.315 173.315 176.223 -2.908 RESID 2 (A): CA 51.580 51.580 51.854 -0.274 RESID 2 (A): CB 20.223 20.223 19.228 0.995 RESID 3 (E): N 121.874 121.874 121.461 0.413 RESID 3 (E): HA 5.274 5.274 5.428 -0.154 RESID 3 (E): C 174.545 174.545 175.712 -1.167 RESID 3 (E): CA 55.850 55.850 55.483 0.366 RESID 3 (E): CB 31.720 31.720 31.880 -0.160 RESID 3 (E): H 8.696 8.696 8.777 -0.081 RESID 4 (I): N 120.672 120.672 125.487 -4.815 RESID 4 (I): HA 5.109 5.109 4.722 0.387 RESID 4 (I): C 175.463 175.463 174.930 0.533 RESID 4 (I): CA 59.833 59.833 60.174 -0.341 RESID 4 (I): CB 43.670 43.670 40.465 3.205 RESID 4 (I): H 8.860 8.860 9.192 -0.332 RESID 5 (G): N 119.310 119.310 114.733 4.577 RESID 5 (G): C 171.260 171.260 172.754 -1.494 RESID 5 (G): CA 43.820 43.820 43.270 0.550 RESID 5 (G): H 8.469 8.469 8.080 0.389 RESID 6 (I): N 126.915 126.915 125.720 1.195 RESID 6 (I): HA 5.190 5.190 5.029 0.161 RESID 6 (I): C 173.901 173.901 174.446 -0.545 RESID 6 (I): CA 60.000 60.000 60.607 -0.607 RESID 6 (I): CB 38.000 38.000 39.817 -1.817 RESID 6 (I): H 9.056 9.056 9.101 -0.045 RESID 7 (F): N 127.354 127.354 127.266 0.088 RESID 7 (F): HA 4.512 4.512 4.882 -0.370 RESID 7 (F): C 174.230 174.230 174.166 0.064 RESID 7 (F): CA 58.410 58.410 56.693 1.717 RESID 7 (F): CB 41.728 41.728 40.719 1.009 RESID 7 (F): H 8.960 8.960 9.369 -0.409 RESID 8 (V): HA 5.060 5.060 5.141 -0.081 RESID 8 (V): C 175.450 175.450 175.837 -0.387 RESID 8 (V): CA 61.200 61.200 59.945 1.255 RESID 8 (V): CB 34.437 34.437 34.104 0.333 RESID 9 (G): N 115.000 115.000 115.097 -0.097 RESID 9 (G): C 173.150 173.150 172.097 1.053 RESID 9 (G): CA 45.000 45.000 44.758 0.242 RESID 9 (G): H 9.393 9.393 8.461 0.932 RESID 12 (Y): HA 4.695 4.695 4.613 0.082 RESID 12 (Y): C 176.560 176.560 176.092 0.468 RESID 12 (Y): CA 57.750 57.750 56.383 1.367 RESID 12 (Y): CB 38.000 38.000 36.917 1.083 RESID 13 (G): N 109.870 109.870 110.260 -0.390 RESID 13 (G): C 175.930 175.930 174.026 1.904 RESID 13 (G): CA 46.000 46.000 45.034 0.966 RESID 13 (G): H 8.500 8.500 7.637 0.863 RESID 17 (L): HA 4.230 4.230 4.170 0.060 RESID 17 (L): C 179.210 179.210 177.594 1.616 RESID 17 (L): CA 58.400 58.400 57.596 0.804 RESID 17 (L): CB 41.300 41.300 41.924 -0.624 RESID 18 (V): N 117.231 117.231 117.434 -0.203 RESID 18 (V): HA 3.323 3.323 3.571 -0.248 RESID 18 (V): C 178.460 178.460 177.691 0.769 RESID 18 (V): CA 66.866 66.866 65.829 1.036 RESID 18 (V): CB 31.460 31.460 31.195 0.265 RESID 18 (V): H 7.645 7.645 7.788 -0.143 RESID 19 (A): N 121.820 121.820 121.135 0.685 RESID 19 (A): HA 3.816 3.816 3.960 -0.144 RESID 19 (A): C 178.180 178.180 179.460 -1.280 RESID 19 (A): CA 55.576 55.576 55.465 0.111 RESID 19 (A): CB 20.000 20.000 18.012 1.988 RESID 19 (A): H 8.010 8.010 8.221 -0.211 RESID 20 (E): N 118.960 118.960 118.070 0.890 RESID 20 (E): HA 4.016 4.016 4.007 0.009 RESID 20 (E): C 180.950 180.950 179.275 1.675 RESID 20 (E): CA 59.666 59.666 59.125 0.541 RESID 20 (E): CB 29.300 29.300 29.422 -0.121 RESID 20 (E): H 8.700 8.700 7.973 0.727 RESID 21 (E): N 121.371 121.371 119.635 1.736 RESID 21 (E): HA 4.044 4.044 4.073 -0.029 RESID 21 (E): C 179.419 179.419 178.776 0.643 RESID 21 (E): CA 59.310 59.310 59.179 0.131 RESID 21 (E): CB 29.561 29.561 29.250 0.311 RESID 21 (E): H 8.632 8.632 7.939 0.693 RESID 22 (A): N 121.329 121.329 122.702 -1.373 RESID 22 (A): HA 4.058 4.058 4.080 -0.022 RESID 22 (A): C 178.823 178.823 179.332 -0.509 RESID 22 (A): CA 54.677 54.677 55.754 -1.077 RESID 22 (A): CB 17.643 17.643 18.067 -0.424 RESID 22 (A): H 8.182 8.182 8.649 -0.467 RESID 23 (E): N 119.035 119.035 119.620 -0.585 RESID 23 (E): HA 3.404 3.404 4.054 -0.650 RESID 23 (E): C 178.375 178.375 178.624 -0.249 RESID 23 (E): CA 60.308 60.308 59.616 0.692 RESID 23 (E): CB 28.930 28.930 29.448 -0.518 RESID 23 (E): H 8.387 8.387 7.942 0.445 RESID 24 (A): N 122.207 122.207 122.578 -0.371 RESID 24 (A): HA 4.030 4.030 4.099 -0.069 RESID 24 (A): C 181.132 181.132 179.911 1.221 RESID 24 (A): CA 55.487 55.487 55.091 0.396 RESID 24 (A): CB 18.000 18.000 18.614 -0.614 RESID 24 (A): H 7.535 7.535 7.933 -0.398 RESID 25 (I): N 121.059 121.059 119.940 1.119 RESID 25 (I): HA 3.664 3.664 3.703 -0.039 RESID 25 (I): C 178.419 178.419 177.904 0.515 RESID 25 (I): CA 65.108 65.108 66.073 -0.965 RESID 25 (I): CB 38.963 38.963 38.120 0.843 RESID 25 (I): H 7.800 7.800 8.593 -0.793 RESID 26 (L): N 119.307 119.307 120.586 -1.279 RESID 26 (L): HA 4.176 4.176 4.175 0.001 RESID 26 (L): C 179.863 179.863 179.756 0.107 RESID 26 (L): CA 57.946 57.946 58.183 -0.237 RESID 26 (L): CB 41.140 41.140 41.357 -0.217 RESID 26 (L): H 8.509 8.509 8.351 0.158 RESID 27 (T): N 117.830 117.830 116.043 1.787 RESID 27 (T): HA 4.524 4.524 4.366 0.158 RESID 27 (T): C 179.027 179.027 176.538 2.489 RESID 27 (T): CA 66.000 66.000 66.635 -0.635 RESID 27 (T): CB 68.600 68.600 68.649 -0.049 RESID 27 (T): H 8.796 8.796 8.596 0.200 RESID 28 (A): N 126.313 126.313 123.346 2.967 RESID 28 (A): HA 4.205 4.205 4.148 0.057 RESID 28 (A): C 179.360 179.360 179.594 -0.234 RESID 28 (A): CA 55.000 55.000 54.396 0.604 RESID 28 (A): CB 17.650 17.650 18.204 -0.554 RESID 28 (A): H 7.832 7.832 7.983 -0.151 RESID 29 (Q): N 115.527 115.527 117.033 -1.506 RESID 29 (Q): HA 4.127 4.127 4.107 0.020 RESID 29 (Q): C 176.547 176.547 176.704 -0.157 RESID 29 (Q): CA 56.563 56.563 56.751 -0.188 RESID 29 (Q): CB 29.410 29.410 29.452 -0.042 RESID 29 (Q): H 7.353 7.353 8.301 -0.948 RESID 30 (G): N 105.961 105.961 105.106 0.855 RESID 30 (G): C 174.785 174.785 173.754 1.031 RESID 30 (G): CA 44.500 44.500 44.574 -0.074 RESID 30 (G): H 7.923 7.923 7.716 0.207 RESID 31 (H): N 119.471 119.471 117.354 2.117 RESID 31 (H): HA 4.835 4.835 4.623 0.212 RESID 31 (H): C 174.665 174.665 173.922 0.743 RESID 31 (H): CA 55.842 55.842 54.709 1.133 RESID 31 (H): CB 32.000 32.000 32.485 -0.485 RESID 31 (H): H 7.558 7.558 8.057 -0.499 RESID 32 (K): N 121.854 121.854 121.956 -0.102 RESID 32 (K): HA 4.723 4.723 4.480 0.243 RESID 32 (K): C 174.466 174.466 174.712 -0.246 RESID 32 (K): CA 54.865 54.865 54.496 0.369 RESID 32 (K): CB 32.960 32.960 31.299 1.661 RESID 32 (K): H 8.665 8.665 8.660 0.005 RESID 33 (A): N 130.188 130.188 128.953 1.235 RESID 33 (A): HA 5.818 5.818 5.407 0.411 RESID 33 (A): C 175.567 175.567 176.857 -1.290 RESID 33 (A): CA 49.976 49.976 51.072 -1.096 RESID 33 (A): CB 22.297 22.297 21.086 1.211 RESID 33 (A): H 8.837 8.837 7.822 1.015 RESID 34 (T): N 117.164 117.164 116.096 1.068 RESID 34 (T): HA 4.359 4.359 4.595 -0.236 RESID 34 (T): C 171.315 171.315 172.797 -1.482 RESID 34 (T): CA 61.840 61.840 61.306 0.534 RESID 34 (T): CB 71.800 71.800 72.652 -0.852 RESID 34 (T): H 7.826 7.826 9.051 -1.225 RESID 35 (V): N 126.650 126.650 125.543 1.107 RESID 35 (V): HA 4.183 4.183 4.624 -0.441 RESID 35 (V): C 174.675 174.675 174.075 0.600 RESID 35 (V): CA 61.928 61.928 59.858 2.070 RESID 35 (V): CB 32.650 32.650 33.729 -1.079 RESID 35 (V): H 8.496 8.496 8.348 0.148 RESID 36 (F): N 127.630 127.630 126.622 1.008 RESID 36 (F): HA 4.551 4.551 4.788 -0.237 RESID 36 (F): C 174.347 174.347 174.073 0.274 RESID 36 (F): CA 57.482 57.482 56.378 1.104 RESID 36 (F): CB 40.165 40.165 41.875 -1.710 RESID 36 (F): H 9.164 9.164 9.022 0.142 RESID 37 (E): N 123.516 123.516 121.230 2.286 RESID 37 (E): HA 4.470 4.470 4.540 -0.070 RESID 37 (E): C 175.954 175.954 175.574 0.380 RESID 37 (E): CA 55.719 55.719 55.705 0.014 RESID 37 (E): CB 31.460 31.460 32.506 -1.046 RESID 37 (E): H 8.455 8.455 8.494 -0.039 RESID 38 (D): N 120.395 120.395 122.945 -2.550 RESID 38 (D): HA 4.833 4.833 4.390 0.443 RESID 38 (D): C 173.920 173.920 174.289 -0.369 RESID 38 (D): CA 54.477 54.477 54.127 0.350 RESID 38 (D): CB 40.604 40.604 40.376 0.228 RESID 38 (D): H 9.602 9.602 8.757 0.845 RESID 39 (P): HA 4.680 4.680 4.499 0.181 RESID 39 (P): C 176.274 176.274 176.234 0.040 RESID 39 (P): CA 62.984 62.984 63.371 -0.387 RESID 39 (P): CB 34.400 34.400 32.797 1.603 RESID 40 (E): N 119.026 119.026 122.786 -3.760 RESID 40 (E): HA 4.728 4.728 4.538 0.190 RESID 40 (E): C 177.827 177.827 177.842 -0.015 RESID 40 (E): CA 53.970 53.970 55.108 -1.138 RESID 40 (E): CB 33.400 33.400 31.334 2.066 RESID 40 (E): H 9.178 9.178 8.483 0.695 RESID 41 (L): N 123.708 123.708 125.403 -1.695 RESID 41 (L): HA 3.894 3.894 4.211 -0.317 RESID 41 (L): C 178.730 178.730 177.945 0.785 RESID 41 (L): CA 58.407 58.407 57.646 0.761 RESID 41 (L): CB 41.653 41.653 41.747 -0.094 RESID 41 (L): H 9.160 9.160 8.847 0.313 RESID 42 (S): N 110.500 110.500 114.468 -3.968 RESID 42 (S): HA 4.010 4.010 4.301 -0.291 RESID 42 (S): C 176.300 176.300 175.051 1.249 RESID 42 (S): CA 61.600 61.600 60.782 0.818 RESID 42 (S): CB 62.140 62.140 62.791 -0.651 RESID 42 (S): H 8.415 8.415 8.581 -0.166 RESID 43 (D): N 119.770 119.770 120.743 -0.973 RESID 43 (D): HA 4.457 4.457 4.731 -0.274 RESID 43 (D): C 176.150 176.150 176.303 -0.153 RESID 43 (D): CA 56.750 56.750 55.475 1.274 RESID 43 (D): CB 42.700 42.700 41.027 1.673 RESID 43 (D): H 7.690 7.690 7.990 -0.300 RESID 44 (W): N 118.500 118.500 121.326 -2.826 RESID 44 (W): HA 4.210 4.210 4.425 -0.215 RESID 44 (W): C 177.150 177.150 177.623 -0.473 RESID 44 (W): CA 59.387 59.387 59.328 0.059 RESID 44 (W): CB 30.310 30.310 29.813 0.497 RESID 44 (W): H 7.464 7.464 7.314 0.150 RESID 45 (L): N 114.100 114.100 121.227 -7.127 RESID 45 (L): HA 4.175 4.175 4.042 0.133 RESID 45 (L): C 176.300 176.300 176.024 0.276 RESID 45 (L): CA 59.560 59.560 60.459 -0.899 RESID 45 (L): CB 39.220 39.220 39.358 -0.138 RESID 45 (L): H 7.550 7.550 8.789 -1.239 RESID 46 (P): HA 4.380 4.380 4.254 0.126 RESID 46 (P): C 176.799 176.799 176.913 -0.114 RESID 46 (P): CA 65.287 65.287 64.170 1.117 RESID 46 (P): CB 31.600 31.600 30.982 0.618 RESID 47 (Y): N 113.790 113.790 117.901 -4.111 RESID 47 (Y): HA 4.120 4.120 4.580 -0.460 RESID 47 (Y): C 175.730 175.730 178.357 -2.627 RESID 47 (Y): CA 59.200 59.200 57.572 1.629 RESID 47 (Y): CB 38.016 38.016 37.423 0.593 RESID 47 (Y): H 8.291 8.291 8.270 0.021 RESID 48 (Q): N 116.524 116.524 120.801 -4.277 RESID 48 (Q): HA 3.885 3.885 3.988 -0.103 RESID 48 (Q): C 174.381 174.381 176.586 -2.205 RESID 48 (Q): CA 59.826 59.826 59.751 0.075 RESID 48 (Q): CB 31.000 31.000 28.959 2.041 RESID 48 (Q): H 7.300 7.300 7.513 -0.213 RESID 49 (D): N 114.657 114.657 114.526 0.131 RESID 49 (D): HA 4.687 4.687 4.715 -0.028 RESID 49 (D): C 176.307 176.307 176.364 -0.057 RESID 49 (D): CA 51.735 51.735 54.154 -2.419 RESID 49 (D): CB 40.200 40.200 41.468 -1.268 RESID 49 (D): H 7.854 7.854 8.618 -0.764 RESID 50 (K): N 123.514 123.514 119.446 4.068 RESID 50 (K): HA 4.590 4.590 4.480 0.110 RESID 50 (K): C 172.964 172.964 175.157 -2.193 RESID 50 (K): CA 54.693 54.693 55.736 -1.043 RESID 50 (K): CB 33.355 33.355 34.640 -1.285 RESID 50 (K): H 7.833 7.833 7.631 0.202 RESID 51 (Y): N 118.375 118.375 116.070 2.305 RESID 51 (Y): HA 6.055 6.055 5.783 0.272 RESID 51 (Y): C 175.875 175.875 176.008 -0.133 RESID 51 (Y): CA 56.421 56.421 56.872 -0.451 RESID 51 (Y): CB 42.477 42.477 41.871 0.606 RESID 51 (Y): H 7.745 7.745 8.610 -0.865 RESID 52 (V): N 112.527 112.527 115.414 -2.887 RESID 52 (V): HA 5.500 5.500 4.980 0.520 RESID 52 (V): C 173.910 173.910 174.039 -0.129 RESID 52 (V): CA 58.696 58.696 60.544 -1.849 RESID 52 (V): CB 36.492 36.492 35.412 1.080 RESID 52 (V): H 8.673 8.673 8.450 0.223 RESID 53 (L): N 124.294 124.294 124.613 -0.319 RESID 53 (L): HA 4.900 4.900 5.203 -0.303 RESID 53 (L): C 175.070 175.070 174.421 0.649 RESID 53 (L): CA 52.566 52.566 53.632 -1.066 RESID 53 (L): CB 45.230 45.230 46.324 -1.094 RESID 53 (L): H 9.137 9.137 9.094 0.043 RESID 54 (V): N 127.850 127.850 126.979 0.871 RESID 54 (V): HA 4.510 4.510 4.606 -0.096 RESID 54 (V): C 174.030 174.030 174.520 -0.490 RESID 54 (V): CA 61.825 61.825 61.581 0.244 RESID 54 (V): CB 32.691 32.691 32.661 0.030 RESID 54 (V): H 8.619 8.619 8.866 -0.247 RESID 55 (V): N 127.181 127.181 127.692 -0.511 RESID 55 (V): HA 5.085 5.085 4.958 0.127 RESID 55 (V): C 174.942 174.942 174.584 0.358 RESID 55 (V): CA 60.069 60.069 60.690 -0.621 RESID 55 (V): CB 33.222 33.222 33.591 -0.369 RESID 55 (V): H 8.578 8.578 9.032 -0.454 RESID 56 (T): N 117.420 117.420 122.631 -5.211 RESID 56 (T): HA 5.590 5.590 4.971 0.619 RESID 56 (T): C 172.640 172.640 173.162 -0.522 RESID 56 (T): CA 59.359 59.359 60.993 -1.634 RESID 56 (T): CB 70.715 70.715 70.511 0.204 RESID 56 (T): H 8.710 8.710 8.790 -0.080 RESID 57 (S): HA 5.250 5.250 4.903 0.347 RESID 57 (S): CA 57.730 57.730 58.017 -0.287 RESID 57 (S): CB 64.500 64.500 64.365 0.135 RESID 57 (S): H 8.075 8.075 8.648 -0.573 RESID 58 (T): H 7.900 7.900 8.394 -0.494 RESID 59 (T): HA 4.900 4.900 3.792 1.108 RESID 59 (T): CA 61.200 61.200 66.156 -4.956 RESID 59 (T): CB 73.400 73.400 68.831 4.569 RESID 59 (T): H 9.230 9.230 8.207 1.023 RESID 60 (G): CA 46.500 46.500 45.093 1.407 RESID 61 (Q): HA 4.406 4.406 3.860 0.546 RESID 61 (Q): C 175.950 175.950 176.248 -0.298 RESID 61 (Q): CA 55.350 55.350 56.388 -1.038 RESID 61 (Q): CB 29.160 29.160 26.720 2.440 RESID 62 (G): N 108.420 108.420 105.367 3.053 RESID 62 (G): C 173.134 173.134 174.633 -1.499 RESID 62 (G): CA 45.784 45.784 44.922 0.862 RESID 62 (G): H 8.073 8.073 7.870 0.203 RESID 63 (D): N 118.400 118.400 121.373 -2.973 RESID 63 (D): HA 4.780 4.780 4.527 0.253 RESID 63 (D): CA 53.296 53.296 54.795 -1.499 RESID 63 (D): CB 42.740 42.740 41.766 0.974 RESID 63 (D): H 7.248 7.248 7.787 -0.539 RESID 64 (L): HA 4.400 4.400 3.848 0.552 RESID 64 (L): CA 53.150 53.150 54.605 -1.455 RESID 64 (L): CB 41.687 41.687 41.109 0.578 RESID 64 (L): H 8.445 8.445 7.626 0.819 RESID 65 (P): HA 4.293 4.293 4.311 -0.018 RESID 65 (P): CA 62.344 62.344 62.803 -0.459 RESID 65 (P): CB 32.480 32.480 32.429 0.051 RESID 66 (D): N 121.200 121.200 123.799 -2.599 RESID 66 (D): HA 4.260 4.260 4.281 -0.021 RESID 66 (D): CA 57.630 57.630 56.481 1.149 RESID 66 (D): CB 40.800 40.800 41.054 -0.255 RESID 66 (D): H 8.605 8.605 8.216 0.389 RESID 67 (S): HA 4.292 4.292 4.308 -0.016 RESID 67 (S): C 175.650 175.650 175.045 0.605 RESID 67 (S): CA 60.500 60.500 60.509 -0.009 RESID 67 (S): CB 63.530 63.530 63.561 -0.031 RESID 68 (I): N 120.550 120.550 120.330 0.220 RESID 68 (I): HA 5.110 5.110 4.312 0.798 RESID 68 (I): C 174.713 174.713 176.390 -1.677 RESID 68 (I): CA 60.400 60.400 60.742 -0.342 RESID 68 (I): CB 43.240 43.240 39.026 4.213 RESID 68 (I): H 7.870 7.870 7.575 0.295 RESID 69 (V): N 125.740 125.740 123.453 2.287 RESID 69 (V): HA 3.745 3.745 3.632 0.113 RESID 69 (V): C 174.500 174.500 174.871 -0.371 RESID 69 (V): CA 68.550 68.550 69.625 -1.075 RESID 69 (V): CB 30.130 30.130 29.414 0.716 RESID 69 (V): H 7.428 7.428 8.616 -1.188 RESID 70 (P): HA 4.292 4.292 4.316 -0.024 RESID 70 (P): C 180.820 180.820 178.828 1.992 RESID 70 (P): CA 66.470 66.470 65.954 0.516 RESID 70 (P): CB 30.657 30.657 31.224 -0.567 RESID 71 (L): N 119.467 119.467 120.141 -0.674 RESID 71 (L): HA 3.845 3.845 4.059 -0.214 RESID 71 (L): C 176.489 176.489 178.331 -1.842 RESID 71 (L): CA 58.207 58.207 57.791 0.416 RESID 71 (L): CB 41.486 41.486 41.769 -0.283 RESID 71 (L): H 7.918 7.918 7.311 0.607 RESID 72 (F): N 119.361 119.361 119.663 -0.302 RESID 72 (F): HA 3.145 3.145 3.288 -0.143 RESID 72 (F): C 175.968 175.968 177.099 -1.131 RESID 72 (F): CA 61.821 61.821 61.734 0.087 RESID 72 (F): CB 39.547 39.547 38.637 0.910 RESID 72 (F): H 7.903 7.903 8.765 -0.862 RESID 73 (Q): N 116.100 116.100 116.603 -0.503 RESID 73 (Q): HA 3.527 3.527 3.737 -0.210 RESID 73 (Q): C 177.871 177.871 178.519 -0.648 RESID 73 (Q): CA 58.140 58.140 58.819 -0.679 RESID 73 (Q): CB 28.147 28.147 28.449 -0.302 RESID 73 (Q): H 9.042 9.042 8.754 0.288 RESID 74 (G): N 107.110 107.110 108.767 -1.657 RESID 74 (G): C 175.894 175.894 176.097 -0.203 RESID 74 (G): CA 47.280 47.280 46.926 0.354 RESID 74 (G): H 8.045 8.045 8.002 0.043 RESID 75 (I): N 123.629 123.629 122.848 0.781 RESID 75 (I): HA 3.050 3.050 3.337 -0.287 RESID 75 (I): C 178.622 178.622 177.156 1.466 RESID 75 (I): CA 65.257 65.257 64.995 0.262 RESID 75 (I): CB 37.968 37.968 37.391 0.577 RESID 75 (I): H 8.174 8.174 8.065 0.109 RESID 76 (K): N 119.363 119.363 118.585 0.778 RESID 76 (K): HA 3.305 3.305 3.754 -0.449 RESID 76 (K): C 177.909 177.909 178.236 -0.327 RESID 76 (K): CA 59.705 59.705 59.289 0.416 RESID 76 (K): CB 32.350 32.350 31.903 0.447 RESID 76 (K): H 7.600 7.600 7.355 0.245 RESID 77 (D): N 115.190 115.190 118.281 -3.091 RESID 77 (D): HA 4.482 4.482 4.604 -0.122 RESID 77 (D): C 178.825 178.825 178.162 0.663 RESID 77 (D): CA 56.280 56.280 55.870 0.410 RESID 77 (D): CB 41.190 41.190 41.755 -0.565 RESID 77 (D): H 8.482 8.482 8.274 0.208 RESID 78 (S): N 112.576 112.576 115.815 -3.239 RESID 78 (S): HA 4.728 4.728 4.377 0.351 RESID 78 (S): C 174.556 174.556 175.066 -0.510 RESID 78 (S): CA 60.045 60.045 59.935 0.110 RESID 78 (S): CB 64.643 64.643 64.022 0.621 RESID 78 (S): H 8.273 8.273 7.993 0.280 RESID 79 (L): N 120.833 120.833 120.976 -0.143 RESID 79 (L): HA 4.815 4.815 4.433 0.382 RESID 79 (L): C 176.251 176.251 178.719 -2.468 RESID 79 (L): CA 53.960 53.960 56.184 -2.224 RESID 79 (L): CB 39.196 39.196 42.366 -3.170 RESID 79 (L): H 7.025 7.025 7.560 -0.535 RESID 80 (G): N 108.861 108.861 107.209 1.652 RESID 80 (G): C 173.623 173.623 173.674 -0.051 RESID 80 (G): CA 46.229 46.229 46.398 -0.169 RESID 80 (G): H 7.499 7.499 8.193 -0.694 RESID 81 (F): N 121.441 121.441 119.116 2.325 RESID 81 (F): HA 5.060 5.060 4.887 0.173 RESID 81 (F): C 174.411 174.411 172.567 1.844 RESID 81 (F): CA 57.211 57.211 56.830 0.381 RESID 81 (F): CB 40.620 40.620 42.204 -1.584 RESID 81 (F): H 8.018 8.018 7.318 0.700 RESID 82 (Q): N 126.480 126.480 122.492 3.988 RESID 82 (Q): HA 4.890 4.890 4.584 0.306 RESID 82 (Q): C 172.700 172.700 173.288 -0.588 RESID 82 (Q): CA 54.177 54.177 52.186 1.991 RESID 82 (Q): CB 32.600 32.600 30.211 2.389 RESID 82 (Q): H 9.588 9.588 7.545 2.043 RESID 83 (P): HA 4.373 4.373 4.184 0.189 RESID 83 (P): C 178.163 178.163 176.598 1.565 RESID 83 (P): CA 63.691 63.691 64.269 -0.578 RESID 83 (P): CB 31.865 31.865 32.698 -0.833 RESID 84 (N): N 116.900 116.900 113.659 3.241 RESID 84 (N): HA 4.769 4.769 4.811 -0.042 RESID 84 (N): C 173.332 173.332 173.458 -0.126 RESID 84 (N): CA 52.560 52.560 52.684 -0.124 RESID 84 (N): CB 39.260 39.260 40.453 -1.193 RESID 84 (N): H 8.578 8.578 7.827 0.751 RESID 85 (L): N 124.380 124.380 122.678 1.702 RESID 85 (L): HA 4.046 4.046 4.142 -0.096 RESID 85 (L): C 175.880 175.880 176.030 -0.150 RESID 85 (L): CA 55.842 55.842 54.993 0.849 RESID 85 (L): CB 42.300 42.300 43.151 -0.851 RESID 85 (L): H 7.240 7.240 7.649 -0.409 RESID 86 (R): N 128.715 128.715 123.080 5.635 RESID 86 (R): HA 5.794 5.794 5.577 0.217 RESID 86 (R): C 175.554 175.554 175.341 0.213 RESID 86 (R): CA 54.442 54.442 53.281 1.161 RESID 86 (R): CB 32.873 32.873 33.225 -0.352 RESID 86 (R): H 7.732 7.732 7.704 0.028 RESID 87 (Y): N 117.420 117.420 117.996 -0.576 RESID 87 (Y): HA 6.765 6.765 5.875 0.890 RESID 87 (Y): C 172.931 172.931 173.651 -0.720 RESID 87 (Y): CA 55.261 55.261 55.984 -0.723 RESID 87 (Y): CB 44.938 44.938 41.714 3.224 RESID 87 (Y): H 8.783 8.783 8.049 0.734 RESID 88 (G): N 107.765 107.765 105.467 2.298 RESID 88 (G): C 172.621 172.621 171.804 0.817 RESID 88 (G): CA 43.861 43.861 43.395 0.466 RESID 88 (G): H 8.905 8.905 8.702 0.203 RESID 89 (V): N 118.180 118.180 118.516 -0.336 RESID 89 (V): HA 5.001 5.001 4.856 0.145 RESID 89 (V): C 172.939 172.939 173.867 -0.928 RESID 89 (V): CA 60.999 60.999 60.863 0.136 RESID 89 (V): CB 36.398 36.398 36.179 0.219 RESID 89 (V): H 7.499 7.499 8.432 -0.933 RESID 90 (I): N 125.000 125.000 124.983 0.017 RESID 90 (I): HA 4.127 4.127 4.057 0.070 RESID 90 (I): C 173.099 173.099 173.663 -0.564 RESID 90 (I): CA 60.488 60.488 59.877 0.611 RESID 90 (I): CB 40.398 40.398 40.159 0.239 RESID 90 (I): H 8.810 8.810 8.849 -0.039 RESID 91 (A): N 129.036 129.036 129.829 -0.793 RESID 91 (A): HA 5.326 5.326 5.364 -0.038 RESID 91 (A): C 174.000 174.000 175.832 -1.832 RESID 91 (A): CA 49.000 49.000 49.724 -0.724 RESID 91 (A): CB 22.100 22.100 21.040 1.060 RESID 91 (A): H 9.253 9.253 8.876 0.377 RESID 92 (L): HA 4.931 4.931 4.999 -0.068 RESID 92 (L): C 177.366 177.366 176.747 0.619 RESID 92 (L): CA 54.917 54.917 54.227 0.690 RESID 92 (L): CB 43.400 43.400 46.168 -2.768 RESID 93 (G): N 110.663 110.663 108.558 2.105 RESID 93 (G): C 172.029 172.029 171.841 0.188 RESID 93 (G): CA 45.730 45.730 46.132 -0.402 RESID 93 (G): H 8.687 8.687 8.776 -0.089 RESID 94 (D): N 119.304 119.304 120.981 -1.677 RESID 94 (D): HA 5.260 5.260 5.532 -0.272 RESID 94 (D): C 176.978 176.978 176.925 0.053 RESID 94 (D): CA 53.607 53.607 52.016 1.591 RESID 94 (D): CB 43.000 43.000 42.628 0.372 RESID 94 (D): H 8.129 8.129 8.556 -0.427 RESID 95 (S): N 123.897 123.897 122.787 1.110 RESID 95 (S): HA 3.895 3.895 4.145 -0.250 RESID 95 (S): C 175.243 175.243 175.371 -0.128 RESID 95 (S): CA 60.183 60.183 59.145 1.038 RESID 95 (S): CB 61.700 61.700 62.549 -0.849 RESID 95 (S): H 8.878 8.878 9.401 -0.523 RESID 96 (S): N 119.248 119.248 116.847 2.401 RESID 96 (S): HA 4.209 4.209 4.285 -0.076 RESID 96 (S): C 173.900 173.900 175.217 -1.317 RESID 96 (S): CA 60.197 60.197 59.369 0.828 RESID 96 (S): CB 63.000 63.000 63.450 -0.451 RESID 96 (S): H 9.124 9.124 8.297 0.827 RESID 97 (Y): N 120.889 120.889 121.245 -0.356 RESID 97 (Y): HA 4.888 4.888 4.405 0.483 RESID 97 (Y): C 175.972 175.972 177.609 -1.637 RESID 97 (Y): CA 55.750 55.750 59.057 -3.308 RESID 97 (Y): CB 39.820 39.820 38.887 0.933 RESID 97 (Y): H 7.664 7.664 7.946 -0.282 RESID 98 (V): N 116.952 116.952 122.373 -5.421 RESID 98 (V): HA 4.060 4.060 3.742 0.318 RESID 98 (V): C 175.969 175.969 176.198 -0.229 RESID 98 (V): CA 62.840 62.840 65.049 -2.209 RESID 98 (V): CB 32.600 32.600 31.831 0.769 RESID 98 (V): H 7.970 7.970 8.502 -0.532 RESID 99 (N): N 118.156 118.156 117.266 0.890 RESID 99 (N): HA 4.511 4.511 4.946 -0.435 RESID 99 (N): C 174.329 174.329 175.603 -1.274 RESID 99 (N): CA 53.031 53.031 53.014 0.017 RESID 99 (N): CB 37.238 37.238 38.241 -1.003 RESID 99 (N): H 8.296 8.296 8.129 0.167 RESID 100 (F): N 118.649 118.649 120.078 -1.429 RESID 100 (F): HA 4.415 4.415 4.037 0.378 RESID 100 (F): C 174.400 174.400 175.536 -1.136 RESID 100 (F): CA 58.190 58.190 61.650 -3.460 RESID 100 (F): CB 39.679 39.679 37.889 1.790 RESID 100 (F): H 7.855 7.855 7.819 0.036 RESID 101 (C): HA 3.585 3.585 4.257 -0.672 RESID 101 (C): CA 62.740 62.740 57.686 5.054 RESID 101 (C): CB 26.000 26.000 26.945 -0.945 RESID 101 (C): H 9.240 9.240 8.013 1.227 RESID 102 (N): HA 4.220 4.220 4.450 -0.230 RESID 102 (N): CA 57.200 57.200 55.812 1.389 RESID 102 (N): CB 38.600 38.600 38.456 0.144 RESID 102 (N): H 8.300 8.300 8.827 -0.527 RESID 103 (G): C 175.690 175.690 175.766 -0.076 RESID 103 (G): CA 47.350 47.350 46.945 0.405 RESID 104 (G): N 106.150 106.150 109.782 -3.632 RESID 104 (G): C 174.570 174.570 176.154 -1.584 RESID 104 (G): CA 47.350 47.350 46.444 0.906 RESID 104 (G): H 7.108 7.108 7.718 -0.610 RESID 105 (K): N 120.732 120.732 122.149 -1.417 RESID 105 (K): HA 3.937 3.937 3.991 -0.054 RESID 105 (K): C 179.706 179.706 179.164 0.542 RESID 105 (K): CA 60.308 60.308 59.913 0.395 RESID 105 (K): CB 31.797 31.797 32.233 -0.436 RESID 105 (K): H 7.708 7.708 7.553 0.155 RESID 106 (Q): N 119.087 119.087 118.709 0.378 RESID 106 (Q): HA 4.142 4.142 4.133 0.009 RESID 106 (Q): C 179.418 179.418 178.672 0.746 RESID 106 (Q): CA 58.875 58.875 58.430 0.445 RESID 106 (Q): CB 28.759 28.759 28.179 0.580 RESID 106 (Q): H 8.738 8.738 8.320 0.418 RESID 107 (F): N 123.088 123.088 120.780 2.308 RESID 107 (F): HA 4.250 4.250 4.390 -0.140 RESID 107 (F): C 178.403 178.403 177.728 0.675 RESID 107 (F): CA 62.185 62.185 61.831 0.353 RESID 107 (F): CB 39.451 39.451 38.946 0.505 RESID 107 (F): H 7.922 7.922 8.227 -0.305 RESID 108 (D): N 117.118 117.118 120.424 -3.306 RESID 108 (D): HA 4.374 4.374 4.524 -0.150 RESID 108 (D): C 176.973 176.973 178.344 -1.371 RESID 108 (D): CA 58.429 58.429 57.438 0.991 RESID 108 (D): CB 44.123 44.123 40.882 3.241 RESID 108 (D): H 8.305 8.305 8.380 -0.075 RESID 109 (A): N 118.590 118.590 122.274 -3.684 RESID 109 (A): HA 4.050 4.050 4.045 0.005 RESID 109 (A): C 180.430 180.430 179.380 1.050 RESID 109 (A): CA 55.196 55.196 55.102 0.094 RESID 109 (A): CB 18.107 18.107 18.570 -0.463 RESID 109 (A): H 8.332 8.332 8.232 0.100 RESID 110 (L): N 120.402 120.402 119.687 0.715 RESID 110 (L): HA 4.085 4.085 4.029 0.056 RESID 110 (L): C 177.801 177.801 178.804 -1.003 RESID 110 (L): CA 57.640 57.640 57.721 -0.081 RESID 110 (L): CB 41.756 41.756 40.727 1.029 RESID 110 (L): H 7.868 7.868 7.997 -0.129 RESID 111 (L): N 116.945 116.945 116.843 0.102 RESID 111 (L): HA 3.718 3.718 3.773 -0.055 RESID 111 (L): C 179.838 179.838 179.350 0.488 RESID 111 (L): CA 57.965 57.965 57.396 0.569 RESID 111 (L): CB 38.860 38.860 41.093 -2.233 RESID 111 (L): H 7.704 7.704 7.246 0.458 RESID 112 (Q): N 118.484 118.484 117.401 1.083 RESID 112 (Q): HA 4.141 4.141 4.143 -0.002 RESID 112 (Q): C 181.218 181.218 178.020 3.198 RESID 112 (Q): CA 58.966 58.966 57.764 1.202 RESID 112 (Q): CB 29.260 29.260 28.301 0.959 RESID 112 (Q): H 8.441 8.441 8.109 0.332 RESID 113 (E): N 122.905 122.905 115.777 7.128 RESID 113 (E): HA 4.181 4.181 4.166 0.015 RESID 113 (E): C 178.001 178.001 177.316 0.685 RESID 113 (E): CA 58.985 58.985 57.448 1.537 RESID 113 (E): CB 29.270 29.270 29.511 -0.241 RESID 113 (E): H 8.305 8.305 7.841 0.464 RESID 114 (Q): N 117.332 117.332 118.001 -0.669 RESID 114 (Q): HA 4.595 4.595 4.260 0.335 RESID 114 (Q): C 174.538 174.538 176.729 -2.191 RESID 114 (Q): CA 56.417 56.417 57.575 -1.158 RESID 114 (Q): CB 25.830 25.830 30.611 -4.781 RESID 114 (Q): H 7.520 7.520 7.484 0.036 RESID 115 (S): N 109.100 109.100 109.446 -0.346 RESID 115 (S): HA 4.200 4.200 4.543 -0.343 RESID 115 (S): C 172.302 172.302 173.590 -1.288 RESID 115 (S): CA 60.400 60.400 58.434 1.966 RESID 115 (S): CB 61.325 61.325 65.963 -4.638 RESID 115 (S): H 7.950 7.950 7.809 0.141 RESID 116 (A): N 121.059 121.059 125.671 -4.612 RESID 116 (A): HA 4.794 4.794 4.339 0.455 RESID 116 (A): C 176.774 176.774 175.848 0.926 RESID 116 (A): CA 51.690 51.690 51.881 -0.191 RESID 116 (A): CB 21.365 21.365 20.755 0.610 RESID 116 (A): H 7.813 7.813 7.919 -0.106 RESID 117 (Q): N 118.000 118.000 118.569 -0.569 RESID 117 (Q): HA 4.618 4.618 4.681 -0.063 RESID 117 (Q): C 173.769 173.769 174.932 -1.163 RESID 117 (Q): CA 54.556 54.556 54.369 0.187 RESID 117 (Q): CB 30.735 30.735 31.774 -1.039 RESID 117 (Q): H 8.591 8.591 8.238 0.353 RESID 118 (R): N 127.947 127.947 125.393 2.554 RESID 118 (R): HA 3.308 3.308 3.138 0.170 RESID 118 (R): C 176.758 176.758 176.102 0.656 RESID 118 (R): CA 56.186 56.186 56.498 -0.312 RESID 118 (R): CB 30.310 30.310 31.115 -0.805 RESID 118 (R): H 8.659 8.659 8.800 -0.141 RESID 119 (V): N 131.939 131.939 125.002 6.937 RESID 119 (V): HA 4.113 4.113 4.116 -0.003 RESID 119 (V): C 176.775 176.775 175.803 0.972 RESID 119 (V): CA 62.174 62.174 61.864 0.310 RESID 119 (V): CB 32.394 32.394 33.231 -0.837 RESID 119 (V): H 9.520 9.520 8.402 1.118 RESID 120 (G): N 116.074 116.074 106.775 9.299 RESID 120 (G): C 172.757 172.757 174.124 -1.367 RESID 120 (G): CA 43.898 43.898 44.697 -0.799 RESID 120 (G): H 8.755 8.755 8.195 0.560 RESID 121 (E): N 118.754 118.754 119.962 -1.208 RESID 121 (E): HA 4.666 4.666 4.316 0.350 RESID 121 (E): C 177.419 177.419 177.102 0.317 RESID 121 (E): CA 54.491 54.491 56.536 -2.045 RESID 121 (E): CB 31.498 31.498 30.348 1.150 RESID 121 (E): H 8.594 8.594 8.513 0.081 RESID 122 (M): N 122.642 122.642 119.874 2.768 RESID 122 (M): HA 4.415 4.415 4.913 -0.498 RESID 122 (M): C 175.351 175.351 174.898 0.453 RESID 122 (M): CA 57.024 57.024 54.290 2.734 RESID 122 (M): CB 34.210 34.210 33.795 0.415 RESID 122 (M): H 8.892 8.892 8.372 0.520 RESID 123 (L): N 129.535 129.535 121.272 8.263 RESID 123 (L): HA 4.350 4.350 4.420 -0.070 RESID 123 (L): C 173.124 173.124 174.710 -1.586 RESID 123 (L): CA 53.739 53.739 53.033 0.706 RESID 123 (L): CB 41.078 41.078 43.597 -2.519 RESID 123 (L): H 7.868 7.868 7.318 0.550 RESID 124 (L): N 127.120 127.120 125.728 1.392 RESID 124 (L): HA 5.055 5.055 4.626 0.429 RESID 124 (L): C 176.379 176.379 176.172 0.207 RESID 124 (L): CA 53.550 53.550 53.105 0.445 RESID 124 (L): CB 41.378 41.378 42.509 -1.131 RESID 124 (L): H 8.346 8.346 8.268 0.078 RESID 125 (I): N 124.337 124.337 125.083 -0.746 RESID 125 (I): HA 4.180 4.180 4.092 0.088 RESID 125 (I): C 174.303 174.303 174.720 -0.417 RESID 125 (I): CA 61.100 61.100 61.882 -0.782 RESID 125 (I): CB 39.943 39.943 39.947 -0.004 RESID 125 (I): H 8.974 8.974 8.499 0.475 RESID 126 (D): N 127.113 127.113 128.718 -1.605 RESID 126 (D): HA 5.115 5.115 5.430 -0.315 RESID 126 (D): C 176.766 176.766 176.312 0.454 RESID 126 (D): CA 51.847 51.847 52.291 -0.445 RESID 126 (D): CB 41.100 41.100 42.139 -1.039 RESID 126 (D): H 9.397 9.397 8.971 0.426 RESID 127 (A): N 131.178 131.178 130.927 0.251 RESID 127 (A): HA 4.316 4.316 4.668 -0.352 RESID 127 (A): C 178.530 178.530 178.694 -0.164 RESID 127 (A): CA 53.847 53.847 54.023 -0.176 RESID 127 (A): CB 18.792 18.792 19.206 -0.414 RESID 127 (A): H 9.696 9.696 9.186 0.510 RESID 128 (S): N 112.064 112.064 113.181 -1.117 RESID 128 (S): HA 4.224 4.224 4.339 -0.115 RESID 128 (S): C 175.000 175.000 175.453 -0.453 RESID 128 (S): CA 61.246 61.246 60.497 0.749 RESID 128 (S): CB 63.310 63.310 63.599 -0.289 RESID 128 (S): H 8.373 8.373 8.160 0.213 RESID 129 (E): N 119.468 119.468 119.805 -0.337 RESID 129 (E): HA 4.400 4.400 4.434 -0.034 RESID 129 (E): C 175.947 175.947 176.046 -0.099 RESID 129 (E): CA 56.415 56.415 57.007 -0.592 RESID 129 (E): CB 31.730 31.730 31.533 0.197 RESID 129 (E): H 7.267 7.267 7.569 -0.302 RESID 130 (N): N 115.968 115.968 117.828 -1.860 RESID 130 (N): HA 5.166 5.166 5.113 0.053 RESID 130 (N): C 172.000 172.000 173.902 -1.902 RESID 130 (N): CA 50.223 50.223 51.115 -0.892 RESID 130 (N): CB 39.666 39.666 39.950 -0.284 RESID 130 (N): H 8.072 8.072 8.076 -0.004 RESID 131 (P): HA 4.550 4.550 4.616 -0.066 RESID 131 (P): C 176.400 176.400 176.169 0.231 RESID 131 (P): CA 63.500 63.500 63.611 -0.111 RESID 131 (P): CB 32.300 32.300 31.939 0.361 RESID 132 (E): N 119.000 119.000 119.272 -0.272 RESID 132 (E): HA 5.020 5.020 4.855 0.165 RESID 132 (E): C 174.200 174.200 175.272 -1.072 RESID 132 (E): CA 53.000 53.000 52.798 0.202 RESID 132 (E): CB 29.700 29.700 29.190 0.510 RESID 132 (E): H 7.690 7.690 8.118 -0.428 RESID 133 (P): HA 4.000 4.000 4.254 -0.254 RESID 133 (P): C 177.391 177.391 178.229 -0.838 RESID 133 (P): CA 65.469 65.469 65.111 0.358 RESID 133 (P): CB 32.145 32.145 31.866 0.279 RESID 134 (E): N 122.846 122.846 117.454 5.392 RESID 134 (E): HA 5.220 5.220 4.149 1.071 RESID 134 (E): C 178.385 178.385 178.508 -0.123 RESID 134 (E): CA 57.592 57.592 58.988 -1.396 RESID 134 (E): CB 26.590 26.590 28.250 -1.660 RESID 134 (E): H 10.707 10.707 8.698 2.009 RESID 135 (T): N 113.016 113.016 111.637 1.379 RESID 135 (T): HA 4.182 4.182 4.176 0.006 RESID 135 (T): C 176.460 176.460 175.804 0.656 RESID 135 (T): CA 64.752 64.752 65.138 -0.386 RESID 135 (T): CB 69.248 69.248 68.836 0.412 RESID 135 (T): H 8.168 8.168 8.153 0.015 RESID 136 (E): N 118.978 118.978 121.317 -2.339 RESID 136 (E): HA 4.564 4.564 4.446 0.118 RESID 136 (E): C 178.370 178.370 178.516 -0.146 RESID 136 (E): CA 56.913 56.913 58.365 -1.452 RESID 136 (E): CB 32.100 32.100 30.410 1.690 RESID 136 (E): H 7.680 7.680 7.782 -0.102 RESID 137 (S): N 116.501 116.501 115.842 0.659 RESID 137 (S): HA 4.033 4.033 4.239 -0.206 RESID 137 (S): C 175.670 175.670 176.609 -0.939 RESID 137 (S): CA 62.330 62.330 61.965 0.365 RESID 137 (S): CB 61.380 61.380 63.098 -1.718 RESID 137 (S): H 8.824 8.824 8.228 0.596 RESID 138 (N): N 123.517 123.517 121.305 2.212 RESID 138 (N): HA 4.591 4.591 4.738 -0.147 RESID 138 (N): C 175.700 175.700 175.316 0.384 RESID 138 (N): CA 57.486 57.486 57.860 -0.374 RESID 138 (N): CB 34.253 34.253 37.126 -2.873 RESID 138 (N): H 8.564 8.564 8.506 0.058 RESID 139 (P): HA 4.455 4.455 4.357 0.098 RESID 139 (P): C 180.033 180.033 178.295 1.738 RESID 139 (P): CA 65.610 65.610 65.130 0.479 RESID 139 (P): CB 30.536 30.536 31.301 -0.765 RESID 140 (W): N 119.700 119.700 121.778 -2.078 RESID 140 (W): HA 4.333 4.333 4.450 -0.117 RESID 140 (W): C 179.195 179.195 177.909 1.286 RESID 140 (W): CA 62.180 62.180 61.684 0.496 RESID 140 (W): CB 30.751 30.751 29.672 1.079 RESID 140 (W): H 7.057 7.057 7.508 -0.451 RESID 141 (V): N 122.879 122.879 119.239 3.640 RESID 141 (V): HA 3.736 3.736 3.863 -0.127 RESID 141 (V): C 177.416 177.416 178.846 -1.430 RESID 141 (V): CA 66.716 66.716 66.781 -0.065 RESID 141 (V): CB 31.432 31.432 31.038 0.394 RESID 141 (V): H 9.629 9.629 8.950 0.679 RESID 142 (E): N 119.965 119.965 119.217 0.748 RESID 142 (E): HA 3.732 3.732 4.071 -0.339 RESID 142 (E): C 178.800 178.800 178.824 -0.024 RESID 142 (E): CA 59.332 59.332 58.961 0.371 RESID 142 (E): CB 29.560 29.560 29.438 0.122 RESID 142 (E): H 8.551 8.551 8.268 0.283 RESID 143 (Q): N 115.364 115.364 119.122 -3.758 RESID 143 (Q): HA 4.290 4.290 4.123 0.167 RESID 143 (Q): C 177.840 177.840 177.960 -0.120 RESID 143 (Q): CA 59.363 59.363 58.316 1.047 RESID 143 (Q): CB 29.362 29.362 29.128 0.234 RESID 143 (Q): H 7.380 7.380 7.652 -0.272 RESID 144 (W): N 126.680 126.680 122.719 3.961 RESID 144 (W): HA 3.334 3.334 3.925 -0.591 RESID 144 (W): C 178.200 178.200 178.499 -0.299 RESID 144 (W): CA 62.960 62.960 60.662 2.298 RESID 144 (W): CB 28.525 28.525 28.258 0.267 RESID 144 (W): H 9.215 9.215 8.647 0.568 RESID 145 (G): N 100.130 100.130 105.457 -5.327 RESID 145 (G): C 177.391 177.391 175.834 1.557 RESID 145 (G): CA 46.760 46.760 47.305 -0.545 RESID 145 (G): H 8.834 8.834 8.694 0.140 RESID 146 (T): N 110.831 110.831 114.372 -3.541 RESID 146 (T): HA 4.319 4.319 4.098 0.221 RESID 146 (T): C 175.574 175.574 175.292 0.282 RESID 146 (T): CA 63.260 63.260 64.454 -1.194 RESID 146 (T): CB 69.660 69.660 68.374 1.286 RESID 146 (T): H 7.594 7.594 7.745 -0.151 RESID 147 (L): N 120.678 120.678 120.002 0.676 RESID 147 (L): HA 4.058 4.058 4.187 -0.129 RESID 147 (L): C 177.176 177.176 176.682 0.494 RESID 147 (L): CA 54.314 54.314 55.666 -1.352 RESID 147 (L): CB 41.228 41.228 41.341 -0.113 RESID 147 (L): H 7.458 7.458 7.587 -0.129 RESID 148 (L): N 117.062 117.062 118.267 -1.205 RESID 148 (L): HA 3.718 3.718 3.817 -0.099 RESID 148 (L): C 175.570 175.570 176.916 -1.346 RESID 148 (L): CA 53.951 53.951 54.239 -0.288 RESID 148 (L): CB 39.600 39.600 40.861 -1.261 RESID 148 (L): H 6.482 6.482 6.980 -0.498 N HA C CA CB H RESID 3 (E): 0.413 -0.154 -1.167 0.366 -0.160 -0.081 RESID 4 (I): -4.815 0.387 0.533 -0.341 3.205 -0.332 RESID 5 (G): 4.577 ----- -1.494 0.550 ----- 0.389 RESID 6 (I): 1.195 0.161 -0.545 -0.607 -1.817 -0.045 RESID 7 (F): 0.088 -0.370 0.064 1.717 1.009 -0.409 RESID 8 (V): ----- -0.081 -0.387 1.255 0.333 ----- RESID 9 (G): -0.097 ----- 1.053 0.242 ----- 0.932 RESID 12 (Y): ----- 0.082 0.468 1.367 1.083 ----- RESID 13 (G): -0.390 ----- 1.904 0.966 ----- 0.863 RESID 17 (L): ----- 0.060 1.616 0.804 -0.624 ----- RESID 18 (V): -0.203 -0.248 0.769 1.036 0.265 -0.143 RESID 19 (A): 0.685 -0.144 -1.280 0.111 1.988 -0.211 RESID 20 (E): 0.890 0.009 1.675 0.541 -0.121 0.727 RESID 21 (E): 1.736 -0.029 0.643 0.131 0.311 0.693 RESID 22 (A): -1.373 -0.022 -0.509 -1.077 -0.424 -0.467 RESID 23 (E): -0.585 -0.650 -0.249 0.692 -0.518 0.445 RESID 24 (A): -0.371 -0.069 1.221 0.396 -0.614 -0.398 RESID 25 (I): 1.119 -0.039 0.515 -0.965 0.843 -0.793 RESID 26 (L): -1.279 0.001 0.107 -0.237 -0.217 0.158 RESID 27 (T): 1.787 0.158 2.489 -0.635 -0.049 0.200 RESID 28 (A): 2.967 0.057 -0.234 0.604 -0.554 -0.151 RESID 29 (Q): -1.506 0.020 -0.157 -0.188 -0.042 -0.948 RESID 30 (G): 0.855 ----- 1.031 -0.074 ----- 0.207 RESID 31 (H): 2.117 0.212 0.743 1.133 -0.485 -0.499 RESID 32 (K): -0.102 0.243 -0.246 0.369 1.661 0.005 RESID 33 (A): 1.235 0.411 -1.290 -1.096 1.211 1.015 RESID 34 (T): 1.068 -0.236 -1.482 0.534 -0.852 -1.225 RESID 35 (V): 1.107 -0.441 0.600 2.070 -1.079 0.148 RESID 36 (F): 1.008 -0.237 0.274 1.104 -1.710 0.142 RESID 37 (E): 2.286 -0.070 0.380 0.014 -1.046 -0.039 RESID 38 (D): -2.550 0.443 -0.369 0.350 0.228 0.845 RESID 39 (P): ----- 0.181 0.040 -0.387 1.603 ----- RESID 40 (E): -3.760 0.190 -0.015 -1.138 2.066 0.695 RESID 41 (L): -1.695 -0.317 0.785 0.761 -0.094 0.313 RESID 42 (S): -3.968 -0.291 1.249 0.818 -0.651 -0.166 RESID 43 (D): -0.973 -0.274 -0.153 1.274 1.673 -0.300 RESID 44 (W): -2.826 -0.215 -0.473 0.059 0.497 0.150 RESID 45 (L): -7.127 0.133 0.276 -0.899 -0.138 -1.239 RESID 46 (P): ----- 0.126 -0.114 1.117 0.618 ----- RESID 47 (Y): -4.111 -0.460 -2.627 1.629 0.593 0.021 RESID 48 (Q): -4.277 -0.103 -2.205 0.075 2.041 -0.213 RESID 49 (D): 0.131 -0.028 -0.057 -2.419 -1.268 -0.764 RESID 50 (K): 4.068 0.110 -2.193 -1.043 -1.285 0.202 RESID 51 (Y): 2.305 0.272 -0.133 -0.451 0.606 -0.865 RESID 52 (V): -2.887 0.520 -0.129 -1.849 1.080 0.223 RESID 53 (L): -0.319 -0.303 0.649 -1.066 -1.094 0.043 RESID 54 (V): 0.871 -0.096 -0.490 0.244 0.030 -0.247 RESID 55 (V): -0.511 0.127 0.358 -0.621 -0.369 -0.454 RESID 56 (T): -5.211 0.619 -0.522 -1.634 0.204 -0.080 RESID 57 (S): ----- 0.347 ----- -0.287 0.135 -0.573 RESID 58 (T): ----- ----- ----- ----- ----- -0.494 RESID 59 (T): ----- 1.108 ----- -4.956 4.569 1.023 RESID 60 (G): ----- ----- ----- 1.407 ----- ----- RESID 61 (Q): ----- 0.546 -0.298 -1.038 2.440 ----- RESID 62 (G): 3.053 ----- -1.499 0.862 ----- 0.203 RESID 63 (D): -2.973 0.253 ----- -1.499 0.974 -0.539 RESID 64 (L): ----- 0.552 ----- -1.455 0.578 0.819 RESID 65 (P): ----- -0.018 ----- -0.459 0.051 ----- RESID 66 (D): -2.599 -0.021 ----- 1.149 -0.255 0.389 RESID 67 (S): ----- -0.016 0.605 -0.009 -0.031 ----- RESID 68 (I): 0.220 0.798 -1.677 -0.342 4.213 0.295 RESID 69 (V): 2.287 0.113 -0.371 -1.075 0.716 -1.188 RESID 70 (P): ----- -0.024 1.992 0.516 -0.567 ----- RESID 71 (L): -0.674 -0.214 -1.842 0.416 -0.283 0.607 RESID 72 (F): -0.302 -0.143 -1.131 0.087 0.910 -0.862 RESID 73 (Q): -0.503 -0.210 -0.648 -0.679 -0.302 0.288 RESID 74 (G): -1.657 ----- -0.203 0.354 ----- 0.043 RESID 75 (I): 0.781 -0.287 1.466 0.262 0.577 0.109 RESID 76 (K): 0.778 -0.449 -0.327 0.416 0.447 0.245 RESID 77 (D): -3.091 -0.122 0.663 0.410 -0.565 0.208 RESID 78 (S): -3.239 0.351 -0.510 0.110 0.621 0.280 RESID 79 (L): -0.143 0.382 -2.468 -2.224 -3.170 -0.535 RESID 80 (G): 1.652 ----- -0.051 -0.169 ----- -0.694 RESID 81 (F): 2.325 0.173 1.844 0.381 -1.584 0.700 RESID 82 (Q): 3.988 0.306 -0.588 1.991 2.389 2.043 RESID 83 (P): ----- 0.189 1.565 -0.578 -0.833 ----- RESID 84 (N): 3.241 -0.042 -0.126 -0.124 -1.193 0.751 RESID 85 (L): 1.702 -0.096 -0.150 0.849 -0.851 -0.409 RESID 86 (R): 5.635 0.217 0.213 1.161 -0.352 0.028 RESID 87 (Y): -0.576 0.890 -0.720 -0.723 3.224 0.734 RESID 88 (G): 2.298 ----- 0.817 0.466 ----- 0.203 RESID 89 (V): -0.336 0.145 -0.928 0.136 0.219 -0.933 RESID 90 (I): 0.017 0.070 -0.564 0.611 0.239 -0.039 RESID 91 (A): -0.793 -0.038 -1.832 -0.724 1.060 0.377 RESID 92 (L): ----- -0.068 0.619 0.690 -2.768 ----- RESID 93 (G): 2.105 ----- 0.188 -0.402 ----- -0.089 RESID 94 (D): -1.677 -0.272 0.053 1.591 0.372 -0.427 RESID 95 (S): 1.110 -0.250 -0.128 1.038 -0.849 -0.523 RESID 96 (S): 2.401 -0.076 -1.317 0.828 -0.451 0.827 RESID 97 (Y): -0.356 0.483 -1.637 -3.308 0.933 -0.282 RESID 98 (V): -5.421 0.318 -0.229 -2.209 0.769 -0.532 RESID 99 (N): 0.890 -0.435 -1.274 0.017 -1.003 0.167 RESID 100 (F): -1.429 0.378 -1.136 -3.460 1.790 0.036 RESID 101 (C): ----- -0.672 ----- 5.054 -0.945 1.227 RESID 102 (N): ----- -0.230 ----- 1.389 0.144 -0.527 RESID 103 (G): ----- ----- -0.076 0.405 ----- ----- RESID 104 (G): -3.632 ----- -1.584 0.906 ----- -0.610 RESID 105 (K): -1.417 -0.054 0.542 0.395 -0.436 0.155 RESID 106 (Q): 0.378 0.009 0.746 0.445 0.580 0.418 RESID 107 (F): 2.308 -0.140 0.675 0.353 0.505 -0.305 RESID 108 (D): -3.306 -0.150 -1.371 0.991 3.241 -0.075 RESID 109 (A): -3.684 0.005 1.050 0.094 -0.463 0.100 RESID 110 (L): 0.715 0.056 -1.003 -0.081 1.029 -0.129 RESID 111 (L): 0.102 -0.055 0.488 0.569 -2.233 0.458 RESID 112 (Q): 1.083 -0.002 3.198 1.202 0.959 0.332 RESID 113 (E): 7.128 0.015 0.685 1.537 -0.241 0.464 RESID 114 (Q): -0.669 0.335 -2.191 -1.158 -4.781 0.036 RESID 115 (S): -0.346 -0.343 -1.288 1.966 -4.638 0.141 RESID 116 (A): -4.612 0.455 0.926 -0.191 0.610 -0.106 RESID 117 (Q): -0.569 -0.063 -1.163 0.187 -1.039 0.353 RESID 118 (R): 2.554 0.170 0.656 -0.312 -0.805 -0.141 RESID 119 (V): 6.937 -0.003 0.972 0.310 -0.837 1.118 RESID 120 (G): 9.299 ----- -1.367 -0.799 ----- 0.560 RESID 121 (E): -1.208 0.350 0.317 -2.045 1.150 0.081 RESID 122 (M): 2.768 -0.498 0.453 2.734 0.415 0.520 RESID 123 (L): 8.263 -0.070 -1.586 0.706 -2.519 0.550 RESID 124 (L): 1.392 0.429 0.207 0.445 -1.131 0.078 RESID 125 (I): -0.746 0.088 -0.417 -0.782 -0.004 0.475 RESID 126 (D): -1.605 -0.315 0.454 -0.445 -1.039 0.426 RESID 127 (A): 0.251 -0.352 -0.164 -0.176 -0.414 0.510 RESID 128 (S): -1.117 -0.115 -0.453 0.749 -0.289 0.213 RESID 129 (E): -0.337 -0.034 -0.099 -0.592 0.197 -0.302 RESID 130 (N): -1.860 0.053 -1.902 -0.892 -0.284 -0.004 RESID 131 (P): ----- -0.066 0.231 -0.111 0.361 ----- RESID 132 (E): -0.272 0.165 -1.072 0.202 0.510 -0.428 RESID 133 (P): ----- -0.254 -0.838 0.358 0.279 ----- RESID 134 (E): 5.392 1.071 -0.123 -1.396 -1.660 2.009 RESID 135 (T): 1.379 0.006 0.656 -0.386 0.412 0.015 RESID 136 (E): -2.339 0.118 -0.146 -1.452 1.690 -0.102 RESID 137 (S): 0.659 -0.206 -0.939 0.365 -1.718 0.596 RESID 138 (N): 2.212 -0.147 0.384 -0.374 -2.873 0.058 RESID 139 (P): ----- 0.098 1.738 0.479 -0.765 ----- RESID 140 (W): -2.078 -0.117 1.286 0.496 1.079 -0.451 RESID 141 (V): 3.640 -0.127 -1.430 -0.065 0.394 0.679 RESID 142 (E): 0.748 -0.339 -0.024 0.371 0.122 0.283 RESID 143 (Q): -3.758 0.167 -0.120 1.047 0.234 -0.272 RESID 144 (W): 3.961 -0.591 -0.299 2.298 0.267 0.568 RESID 145 (G): -5.327 ----- 1.557 -0.545 ----- 0.140 RESID 146 (T): -3.541 0.221 0.282 -1.194 1.286 -0.151 RESID 147 (L): 0.676 -0.129 0.494 -1.352 -0.113 -0.129 RESID 148 (L): -1.205 -0.099 -1.346 -0.288 -1.261 -0.498 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 119 Average Difference: -0.071 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 154 Average Difference: -0.036 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 132 Average Difference: 0.126 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 141 Average Difference: -0.048 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 127 Average Difference: -0.048 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 125 Average Difference: -0.072 +/- 0.564 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.510 -0.281 RESID 2 (A): C 173.315 173.315 175.702 -2.387 RESID 2 (A): CA 51.580 51.580 52.751 -1.171 RESID 2 (A): CB 20.223 20.223 19.857 0.366 RESID 3 (E): N 121.874 121.874 121.388 0.486 RESID 3 (E): HA 5.274 5.274 5.533 -0.259 RESID 3 (E): C 174.545 174.545 175.397 -0.852 RESID 3 (E): CA 55.850 55.850 55.492 0.358 RESID 3 (E): CB 31.720 31.720 32.638 -0.918 RESID 3 (E): H 8.696 8.696 8.451 0.245 RESID 4 (I): N 120.672 120.672 124.930 -4.258 RESID 4 (I): HA 5.109 5.109 4.707 0.402 RESID 4 (I): C 175.463 175.463 174.819 0.644 RESID 4 (I): CA 59.833 59.833 60.071 -0.238 RESID 4 (I): CB 43.670 43.670 40.645 3.025 RESID 4 (I): H 8.860 8.860 9.358 -0.498 RESID 5 (G): N 119.310 119.310 114.457 4.853 RESID 5 (G): C 171.260 171.260 172.775 -1.515 RESID 5 (G): CA 43.820 43.820 43.255 0.565 RESID 5 (G): H 8.469 8.469 8.180 0.289 RESID 6 (I): N 126.915 126.915 125.975 0.940 RESID 6 (I): HA 5.190 5.190 4.946 0.244 RESID 6 (I): C 173.901 173.901 174.426 -0.525 RESID 6 (I): CA 60.000 60.000 60.670 -0.670 RESID 6 (I): CB 38.000 38.000 39.583 -1.583 RESID 6 (I): H 9.056 9.056 9.085 -0.029 RESID 7 (F): N 127.354 127.354 127.148 0.206 RESID 7 (F): HA 4.512 4.512 5.202 -0.690 RESID 7 (F): C 174.230 174.230 174.892 -0.662 RESID 7 (F): CA 58.410 58.410 56.556 1.854 RESID 7 (F): CB 41.728 41.728 40.754 0.974 RESID 7 (F): H 8.960 8.960 9.361 -0.401 RESID 8 (V): HA 5.060 5.060 4.836 0.224 RESID 8 (V): C 175.450 175.450 175.321 0.129 RESID 8 (V): CA 61.200 61.200 60.622 0.578 RESID 8 (V): CB 34.437 34.437 34.179 0.258 RESID 9 (G): N 115.000 115.000 114.922 0.078 RESID 9 (G): C 173.150 173.150 172.561 0.589 RESID 9 (G): CA 45.000 45.000 44.936 0.064 RESID 9 (G): H 9.393 9.393 8.933 0.460 RESID 12 (Y): HA 4.695 4.695 4.404 0.291 RESID 12 (Y): C 176.560 176.560 177.323 -0.763 RESID 12 (Y): CA 57.750 57.750 58.639 -0.889 RESID 12 (Y): CB 38.000 38.000 38.620 -0.620 RESID 13 (G): N 109.870 109.870 108.686 1.184 RESID 13 (G): C 175.930 175.930 175.884 0.046 RESID 13 (G): CA 46.000 46.000 45.210 0.790 RESID 13 (G): H 8.500 8.500 8.699 -0.199 RESID 17 (L): HA 4.230 4.230 4.070 0.160 RESID 17 (L): C 179.210 179.210 178.437 0.773 RESID 17 (L): CA 58.400 58.400 58.088 0.312 RESID 17 (L): CB 41.300 41.300 41.121 0.179 RESID 18 (V): N 117.231 117.231 117.759 -0.528 RESID 18 (V): HA 3.323 3.323 3.603 -0.280 RESID 18 (V): C 178.460 178.460 177.684 0.776 RESID 18 (V): CA 66.866 66.866 66.515 0.351 RESID 18 (V): CB 31.460 31.460 31.046 0.414 RESID 18 (V): H 7.645 7.645 8.066 -0.421 RESID 19 (A): N 121.820 121.820 122.498 -0.678 RESID 19 (A): HA 3.816 3.816 3.864 -0.048 RESID 19 (A): C 178.180 178.180 179.238 -1.058 RESID 19 (A): CA 55.576 55.576 55.752 -0.176 RESID 19 (A): CB 20.000 20.000 18.040 1.960 RESID 19 (A): H 8.010 8.010 8.233 -0.223 RESID 20 (E): N 118.960 118.960 118.548 0.412 RESID 20 (E): HA 4.016 4.016 4.007 0.009 RESID 20 (E): C 180.950 180.950 179.373 1.577 RESID 20 (E): CA 59.666 59.666 59.086 0.580 RESID 20 (E): CB 29.300 29.300 29.310 -0.010 RESID 20 (E): H 8.700 8.700 7.900 0.800 RESID 21 (E): N 121.371 121.371 119.469 1.902 RESID 21 (E): HA 4.044 4.044 4.090 -0.046 RESID 21 (E): C 179.419 179.419 178.804 0.615 RESID 21 (E): CA 59.310 59.310 59.154 0.156 RESID 21 (E): CB 29.561 29.561 29.289 0.272 RESID 21 (E): H 8.632 8.632 8.117 0.515 RESID 22 (A): N 121.329 121.329 122.997 -1.668 RESID 22 (A): HA 4.058 4.058 4.071 -0.013 RESID 22 (A): C 178.823 178.823 179.397 -0.574 RESID 22 (A): CA 54.677 54.677 55.705 -1.028 RESID 22 (A): CB 17.643 17.643 18.084 -0.442 RESID 22 (A): H 8.182 8.182 8.606 -0.424 RESID 23 (E): N 119.035 119.035 119.459 -0.424 RESID 23 (E): HA 3.404 3.404 4.044 -0.640 RESID 23 (E): C 178.375 178.375 178.683 -0.308 RESID 23 (E): CA 60.308 60.308 59.711 0.597 RESID 23 (E): CB 28.930 28.930 29.536 -0.606 RESID 23 (E): H 8.387 8.387 8.338 0.049 RESID 24 (A): N 122.207 122.207 122.521 -0.314 RESID 24 (A): HA 4.030 4.030 4.106 -0.076 RESID 24 (A): C 181.132 181.132 179.939 1.193 RESID 24 (A): CA 55.487 55.487 55.092 0.395 RESID 24 (A): CB 18.000 18.000 18.605 -0.605 RESID 24 (A): H 7.535 7.535 8.036 -0.501 RESID 25 (I): N 121.059 121.059 119.994 1.065 RESID 25 (I): HA 3.664 3.664 3.713 -0.049 RESID 25 (I): C 178.419 178.419 177.922 0.497 RESID 25 (I): CA 65.108 65.108 66.076 -0.968 RESID 25 (I): CB 38.963 38.963 38.127 0.836 RESID 25 (I): H 7.800 7.800 8.594 -0.794 RESID 26 (L): N 119.307 119.307 120.525 -1.218 RESID 26 (L): HA 4.176 4.176 4.226 -0.050 RESID 26 (L): C 179.863 179.863 179.758 0.105 RESID 26 (L): CA 57.946 57.946 58.235 -0.289 RESID 26 (L): CB 41.140 41.140 41.432 -0.292 RESID 26 (L): H 8.509 8.509 8.496 0.013 RESID 27 (T): N 117.830 117.830 116.141 1.689 RESID 27 (T): HA 4.524 4.524 4.431 0.093 RESID 27 (T): C 179.027 179.027 176.353 2.674 RESID 27 (T): CA 66.000 66.000 66.567 -0.567 RESID 27 (T): CB 68.600 68.600 68.511 0.089 RESID 27 (T): H 8.796 8.796 8.567 0.229 RESID 28 (A): N 126.313 126.313 122.742 3.571 RESID 28 (A): HA 4.205 4.205 4.177 0.028 RESID 28 (A): C 179.360 179.360 179.550 -0.190 RESID 28 (A): CA 55.000 55.000 54.381 0.619 RESID 28 (A): CB 17.650 17.650 18.228 -0.578 RESID 28 (A): H 7.832 7.832 7.951 -0.119 RESID 29 (Q): N 115.527 115.527 116.874 -1.347 RESID 29 (Q): HA 4.127 4.127 4.092 0.035 RESID 29 (Q): C 176.547 176.547 177.014 -0.467 RESID 29 (Q): CA 56.563 56.563 57.212 -0.648 RESID 29 (Q): CB 29.410 29.410 29.573 -0.163 RESID 29 (Q): H 7.353 7.353 8.226 -0.873 RESID 30 (G): N 105.961 105.961 105.685 0.276 RESID 30 (G): C 174.785 174.785 173.894 0.891 RESID 30 (G): CA 44.500 44.500 44.513 -0.013 RESID 30 (G): H 7.923 7.923 7.669 0.254 RESID 31 (H): N 119.471 119.471 117.406 2.065 RESID 31 (H): HA 4.835 4.835 4.801 0.034 RESID 31 (H): C 174.665 174.665 174.013 0.652 RESID 31 (H): CA 55.842 55.842 55.104 0.738 RESID 31 (H): CB 32.000 32.000 31.521 0.479 RESID 31 (H): H 7.558 7.558 8.133 -0.575 RESID 32 (K): N 121.854 121.854 120.895 0.959 RESID 32 (K): HA 4.723 4.723 4.544 0.179 RESID 32 (K): C 174.466 174.466 174.443 0.023 RESID 32 (K): CA 54.865 54.865 54.851 0.014 RESID 32 (K): CB 32.960 32.960 32.862 0.098 RESID 32 (K): H 8.665 8.665 8.752 -0.087 RESID 33 (A): N 130.188 130.188 129.703 0.485 RESID 33 (A): HA 5.818 5.818 5.714 0.104 RESID 33 (A): C 175.567 175.567 176.265 -0.698 RESID 33 (A): CA 49.976 49.976 50.546 -0.570 RESID 33 (A): CB 22.297 22.297 22.325 -0.027 RESID 33 (A): H 8.837 8.837 8.013 0.824 RESID 34 (T): N 117.164 117.164 116.111 1.053 RESID 34 (T): HA 4.359 4.359 4.595 -0.236 RESID 34 (T): C 171.315 171.315 172.712 -1.397 RESID 34 (T): CA 61.840 61.840 60.920 0.920 RESID 34 (T): CB 71.800 71.800 72.399 -0.599 RESID 34 (T): H 7.826 7.826 8.728 -0.902 RESID 35 (V): N 126.650 126.650 122.385 4.265 RESID 35 (V): HA 4.183 4.183 4.477 -0.294 RESID 35 (V): C 174.675 174.675 175.322 -0.647 RESID 35 (V): CA 61.928 61.928 61.710 0.218 RESID 35 (V): CB 32.650 32.650 32.820 -0.170 RESID 35 (V): H 8.496 8.496 8.395 0.101 RESID 36 (F): N 127.630 127.630 127.026 0.604 RESID 36 (F): HA 4.551 4.551 4.714 -0.163 RESID 36 (F): C 174.347 174.347 174.613 -0.266 RESID 36 (F): CA 57.482 57.482 56.599 0.883 RESID 36 (F): CB 40.165 40.165 40.645 -0.480 RESID 36 (F): H 9.164 9.164 9.225 -0.061 RESID 37 (E): N 123.516 123.516 124.670 -1.154 RESID 37 (E): HA 4.470 4.470 4.526 -0.056 RESID 37 (E): C 175.954 175.954 175.815 0.139 RESID 37 (E): CA 55.719 55.719 56.152 -0.433 RESID 37 (E): CB 31.460 31.460 31.416 0.043 RESID 37 (E): H 8.455 8.455 8.626 -0.171 RESID 38 (D): N 120.395 120.395 121.440 -1.045 RESID 38 (D): HA 4.833 4.833 4.535 0.298 RESID 38 (D): C 173.920 173.920 174.445 -0.525 RESID 38 (D): CA 54.477 54.477 54.316 0.161 RESID 38 (D): CB 40.604 40.604 40.572 0.032 RESID 38 (D): H 9.602 9.602 8.969 0.633 RESID 39 (P): HA 4.680 4.680 4.580 0.100 RESID 39 (P): C 176.274 176.274 176.564 -0.290 RESID 39 (P): CA 62.984 62.984 63.604 -0.620 RESID 39 (P): CB 34.400 34.400 32.559 1.841 RESID 40 (E): N 119.026 119.026 124.529 -5.503 RESID 40 (E): HA 4.728 4.728 4.485 0.243 RESID 40 (E): C 177.827 177.827 177.690 0.137 RESID 40 (E): CA 53.970 53.970 55.226 -1.256 RESID 40 (E): CB 33.400 33.400 30.897 2.503 RESID 40 (E): H 9.178 9.178 8.753 0.425 RESID 41 (L): N 123.708 123.708 125.962 -2.254 RESID 41 (L): HA 3.894 3.894 4.188 -0.294 RESID 41 (L): C 178.730 178.730 177.942 0.788 RESID 41 (L): CA 58.407 58.407 57.703 0.704 RESID 41 (L): CB 41.653 41.653 41.755 -0.102 RESID 41 (L): H 9.160 9.160 8.851 0.309 RESID 42 (S): N 110.500 110.500 114.367 -3.867 RESID 42 (S): HA 4.010 4.010 4.296 -0.286 RESID 42 (S): C 176.300 176.300 175.030 1.270 RESID 42 (S): CA 61.600 61.600 60.743 0.857 RESID 42 (S): CB 62.140 62.140 62.801 -0.661 RESID 42 (S): H 8.415 8.415 8.568 -0.153 RESID 43 (D): N 119.770 119.770 120.520 -0.750 RESID 43 (D): HA 4.457 4.457 4.785 -0.328 RESID 43 (D): C 176.150 176.150 176.119 0.031 RESID 43 (D): CA 56.750 56.750 55.143 1.607 RESID 43 (D): CB 42.700 42.700 41.308 1.392 RESID 43 (D): H 7.690 7.690 7.986 -0.296 RESID 44 (W): N 118.500 118.500 121.187 -2.687 RESID 44 (W): HA 4.210 4.210 4.372 -0.162 RESID 44 (W): C 177.150 177.150 177.644 -0.494 RESID 44 (W): CA 59.387 59.387 58.595 0.792 RESID 44 (W): CB 30.310 30.310 30.123 0.187 RESID 44 (W): H 7.464 7.464 7.274 0.190 RESID 45 (L): N 114.100 114.100 121.333 -7.233 RESID 45 (L): HA 4.175 4.175 4.083 0.092 RESID 45 (L): C 176.300 176.300 175.851 0.449 RESID 45 (L): CA 59.560 59.560 60.276 -0.716 RESID 45 (L): CB 39.220 39.220 39.481 -0.261 RESID 45 (L): H 7.550 7.550 8.654 -1.104 RESID 46 (P): HA 4.380 4.380 4.199 0.181 RESID 46 (P): C 176.799 176.799 177.667 -0.868 RESID 46 (P): CA 65.287 65.287 64.745 0.542 RESID 46 (P): CB 31.600 31.600 31.266 0.334 RESID 47 (Y): N 113.790 113.790 116.130 -2.340 RESID 47 (Y): HA 4.120 4.120 4.538 -0.418 RESID 47 (Y): C 175.730 175.730 177.704 -1.974 RESID 47 (Y): CA 59.200 59.200 57.828 1.372 RESID 47 (Y): CB 38.016 38.016 37.477 0.539 RESID 47 (Y): H 8.291 8.291 8.164 0.127 RESID 48 (Q): N 116.524 116.524 120.757 -4.233 RESID 48 (Q): HA 3.885 3.885 4.010 -0.125 RESID 48 (Q): C 174.381 174.381 176.527 -2.146 RESID 48 (Q): CA 59.826 59.826 59.420 0.406 RESID 48 (Q): CB 31.000 31.000 28.930 2.070 RESID 48 (Q): H 7.300 7.300 7.550 -0.250 RESID 49 (D): N 114.657 114.657 113.912 0.745 RESID 49 (D): HA 4.687 4.687 4.716 -0.029 RESID 49 (D): C 176.307 176.307 175.539 0.768 RESID 49 (D): CA 51.735 51.735 53.446 -1.711 RESID 49 (D): CB 40.200 40.200 41.410 -1.210 RESID 49 (D): H 7.854 7.854 8.420 -0.566 RESID 50 (K): N 123.514 123.514 118.110 5.404 RESID 50 (K): HA 4.590 4.590 4.037 0.553 RESID 50 (K): C 172.964 172.964 175.449 -2.485 RESID 50 (K): CA 54.693 54.693 55.108 -0.415 RESID 50 (K): CB 33.355 33.355 34.747 -1.392 RESID 50 (K): H 7.833 7.833 7.530 0.303 RESID 51 (Y): N 118.375 118.375 115.371 3.004 RESID 51 (Y): HA 6.055 6.055 5.819 0.236 RESID 51 (Y): C 175.875 175.875 176.077 -0.202 RESID 51 (Y): CA 56.421 56.421 55.487 0.934 RESID 51 (Y): CB 42.477 42.477 40.990 1.487 RESID 51 (Y): H 7.745 7.745 8.132 -0.387 RESID 52 (V): N 112.527 112.527 115.548 -3.021 RESID 52 (V): HA 5.500 5.500 4.964 0.536 RESID 52 (V): C 173.910 173.910 174.357 -0.447 RESID 52 (V): CA 58.696 58.696 60.775 -2.079 RESID 52 (V): CB 36.492 36.492 35.195 1.297 RESID 52 (V): H 8.673 8.673 8.498 0.175 RESID 53 (L): N 124.294 124.294 123.891 0.403 RESID 53 (L): HA 4.900 4.900 5.393 -0.493 RESID 53 (L): C 175.070 175.070 174.562 0.508 RESID 53 (L): CA 52.566 52.566 53.403 -0.837 RESID 53 (L): CB 45.230 45.230 46.918 -1.688 RESID 53 (L): H 9.137 9.137 9.183 -0.046 RESID 54 (V): N 127.850 127.850 126.351 1.499 RESID 54 (V): HA 4.510 4.510 4.715 -0.205 RESID 54 (V): C 174.030 174.030 174.653 -0.623 RESID 54 (V): CA 61.825 61.825 61.097 0.728 RESID 54 (V): CB 32.691 32.691 32.944 -0.253 RESID 54 (V): H 8.619 8.619 8.931 -0.312 RESID 55 (V): N 127.181 127.181 127.754 -0.573 RESID 55 (V): HA 5.085 5.085 4.853 0.232 RESID 55 (V): C 174.942 174.942 174.490 0.452 RESID 55 (V): CA 60.069 60.069 60.611 -0.542 RESID 55 (V): CB 33.222 33.222 33.866 -0.644 RESID 55 (V): H 8.578 8.578 8.777 -0.199 RESID 56 (T): N 117.420 117.420 121.809 -4.389 RESID 56 (T): HA 5.590 5.590 4.877 0.713 RESID 56 (T): C 172.640 172.640 172.686 -0.046 RESID 56 (T): CA 59.359 59.359 60.970 -1.611 RESID 56 (T): CB 70.715 70.715 70.870 -0.155 RESID 56 (T): H 8.710 8.710 8.677 0.033 RESID 57 (S): HA 5.250 5.250 5.139 0.111 RESID 57 (S): CA 57.730 57.730 57.120 0.610 RESID 57 (S): CB 64.500 64.500 65.422 -0.923 RESID 57 (S): H 8.075 8.075 8.140 -0.065 RESID 58 (T): H 7.900 7.900 8.660 -0.760 RESID 59 (T): HA 4.900 4.900 4.075 0.825 RESID 59 (T): CA 61.200 61.200 64.657 -3.457 RESID 59 (T): CB 73.400 73.400 69.293 4.107 RESID 59 (T): H 9.230 9.230 7.700 1.530 RESID 60 (G): CA 46.500 46.500 45.032 1.468 RESID 61 (Q): HA 4.406 4.406 4.214 0.192 RESID 61 (Q): C 175.950 175.950 175.745 0.205 RESID 61 (Q): CA 55.350 55.350 55.420 -0.071 RESID 61 (Q): CB 29.160 29.160 27.529 1.631 RESID 62 (G): N 108.420 108.420 107.746 0.674 RESID 62 (G): C 173.134 173.134 174.255 -1.121 RESID 62 (G): CA 45.784 45.784 45.429 0.355 RESID 62 (G): H 8.073 8.073 7.738 0.335 RESID 63 (D): N 118.400 118.400 119.880 -1.480 RESID 63 (D): HA 4.780 4.780 4.469 0.311 RESID 63 (D): CA 53.296 53.296 54.380 -1.084 RESID 63 (D): CB 42.740 42.740 41.339 1.401 RESID 63 (D): H 7.248 7.248 8.277 -1.029 RESID 64 (L): HA 4.400 4.400 3.983 0.417 RESID 64 (L): CA 53.150 53.150 54.172 -1.022 RESID 64 (L): CB 41.687 41.687 41.272 0.415 RESID 64 (L): H 8.445 8.445 7.458 0.987 RESID 65 (P): HA 4.293 4.293 4.410 -0.117 RESID 65 (P): CA 62.344 62.344 62.966 -0.622 RESID 65 (P): CB 32.480 32.480 32.465 0.015 RESID 66 (D): N 121.200 121.200 122.128 -0.928 RESID 66 (D): HA 4.260 4.260 4.289 -0.029 RESID 66 (D): CA 57.630 57.630 56.606 1.024 RESID 66 (D): CB 40.800 40.800 40.637 0.163 RESID 66 (D): H 8.605 8.605 8.907 -0.302 RESID 67 (S): HA 4.292 4.292 4.297 -0.005 RESID 67 (S): C 175.650 175.650 175.027 0.623 RESID 67 (S): CA 60.500 60.500 60.288 0.212 RESID 67 (S): CB 63.530 63.530 63.433 0.097 RESID 68 (I): N 120.550 120.550 120.643 -0.093 RESID 68 (I): HA 5.110 5.110 4.447 0.663 RESID 68 (I): C 174.713 174.713 176.412 -1.699 RESID 68 (I): CA 60.400 60.400 60.885 -0.485 RESID 68 (I): CB 43.240 43.240 39.410 3.829 RESID 68 (I): H 7.870 7.870 7.575 0.295 RESID 69 (V): N 125.740 125.740 123.575 2.165 RESID 69 (V): HA 3.745 3.745 3.695 0.050 RESID 69 (V): C 174.500 174.500 174.856 -0.356 RESID 69 (V): CA 68.550 68.550 69.599 -1.049 RESID 69 (V): CB 30.130 30.130 29.157 0.973 RESID 69 (V): H 7.428 7.428 8.446 -1.018 RESID 70 (P): HA 4.292 4.292 4.332 -0.040 RESID 70 (P): C 180.820 180.820 178.579 2.241 RESID 70 (P): CA 66.470 66.470 66.140 0.330 RESID 70 (P): CB 30.657 30.657 31.253 -0.596 RESID 71 (L): N 119.467 119.467 119.862 -0.395 RESID 71 (L): HA 3.845 3.845 4.025 -0.180 RESID 71 (L): C 176.489 176.489 178.411 -1.922 RESID 71 (L): CA 58.207 58.207 57.809 0.399 RESID 71 (L): CB 41.486 41.486 41.748 -0.262 RESID 71 (L): H 7.918 7.918 7.602 0.316 RESID 72 (F): N 119.361 119.361 119.554 -0.193 RESID 72 (F): HA 3.145 3.145 3.373 -0.228 RESID 72 (F): C 175.968 175.968 177.073 -1.105 RESID 72 (F): CA 61.821 61.821 61.794 0.027 RESID 72 (F): CB 39.547 39.547 38.704 0.843 RESID 72 (F): H 7.903 7.903 8.803 -0.900 RESID 73 (Q): N 116.100 116.100 117.046 -0.946 RESID 73 (Q): HA 3.527 3.527 3.689 -0.162 RESID 73 (Q): C 177.871 177.871 178.561 -0.690 RESID 73 (Q): CA 58.140 58.140 58.908 -0.768 RESID 73 (Q): CB 28.147 28.147 28.431 -0.284 RESID 73 (Q): H 9.042 9.042 8.444 0.598 RESID 74 (G): N 107.110 107.110 108.605 -1.495 RESID 74 (G): C 175.894 175.894 176.167 -0.273 RESID 74 (G): CA 47.280 47.280 46.958 0.322 RESID 74 (G): H 8.045 8.045 8.190 -0.145 RESID 75 (I): N 123.629 123.629 122.812 0.817 RESID 75 (I): HA 3.050 3.050 3.357 -0.307 RESID 75 (I): C 178.622 178.622 177.135 1.487 RESID 75 (I): CA 65.257 65.257 64.938 0.320 RESID 75 (I): CB 37.968 37.968 37.415 0.553 RESID 75 (I): H 8.174 8.174 8.145 0.029 RESID 76 (K): N 119.363 119.363 118.680 0.683 RESID 76 (K): HA 3.305 3.305 3.767 -0.462 RESID 76 (K): C 177.909 177.909 178.248 -0.339 RESID 76 (K): CA 59.705 59.705 59.295 0.410 RESID 76 (K): CB 32.350 32.350 31.898 0.452 RESID 76 (K): H 7.600 7.600 7.437 0.163 RESID 77 (D): N 115.190 115.190 118.309 -3.119 RESID 77 (D): HA 4.482 4.482 4.595 -0.113 RESID 77 (D): C 178.825 178.825 178.399 0.426 RESID 77 (D): CA 56.280 56.280 56.098 0.182 RESID 77 (D): CB 41.190 41.190 41.812 -0.622 RESID 77 (D): H 8.482 8.482 8.333 0.149 RESID 78 (S): N 112.576 112.576 116.079 -3.503 RESID 78 (S): HA 4.728 4.728 4.395 0.333 RESID 78 (S): C 174.556 174.556 174.918 -0.362 RESID 78 (S): CA 60.045 60.045 60.556 -0.511 RESID 78 (S): CB 64.643 64.643 63.945 0.698 RESID 78 (S): H 8.273 8.273 8.010 0.263 RESID 79 (L): N 120.833 120.833 121.087 -0.254 RESID 79 (L): HA 4.815 4.815 4.430 0.385 RESID 79 (L): C 176.251 176.251 178.731 -2.480 RESID 79 (L): CA 53.960 53.960 56.279 -2.319 RESID 79 (L): CB 39.196 39.196 42.411 -3.215 RESID 79 (L): H 7.025 7.025 7.529 -0.504 RESID 80 (G): N 108.861 108.861 107.168 1.693 RESID 80 (G): C 173.623 173.623 173.736 -0.113 RESID 80 (G): CA 46.229 46.229 46.395 -0.166 RESID 80 (G): H 7.499 7.499 8.232 -0.733 RESID 81 (F): N 121.441 121.441 119.314 2.127 RESID 81 (F): HA 5.060 5.060 4.657 0.403 RESID 81 (F): C 174.411 174.411 172.412 1.999 RESID 81 (F): CA 57.211 57.211 57.475 -0.264 RESID 81 (F): CB 40.620 40.620 41.792 -1.173 RESID 81 (F): H 8.018 8.018 7.371 0.647 RESID 82 (Q): N 126.480 126.480 121.547 4.933 RESID 82 (Q): HA 4.890 4.890 4.720 0.170 RESID 82 (Q): C 172.700 172.700 173.682 -0.982 RESID 82 (Q): CA 54.177 54.177 52.548 1.629 RESID 82 (Q): CB 32.600 32.600 30.574 2.026 RESID 82 (Q): H 9.588 9.588 7.691 1.897 RESID 83 (P): HA 4.373 4.373 4.317 0.056 RESID 83 (P): C 178.163 178.163 176.692 1.471 RESID 83 (P): CA 63.691 63.691 64.438 -0.747 RESID 83 (P): CB 31.865 31.865 32.667 -0.802 RESID 84 (N): N 116.900 116.900 116.205 0.695 RESID 84 (N): HA 4.769 4.769 4.855 -0.086 RESID 84 (N): C 173.332 173.332 173.603 -0.271 RESID 84 (N): CA 52.560 52.560 53.179 -0.619 RESID 84 (N): CB 39.260 39.260 40.350 -1.090 RESID 84 (N): H 8.578 8.578 7.748 0.830 RESID 85 (L): N 124.380 124.380 121.625 2.755 RESID 85 (L): HA 4.046 4.046 4.455 -0.409 RESID 85 (L): C 175.880 175.880 176.140 -0.260 RESID 85 (L): CA 55.842 55.842 55.389 0.453 RESID 85 (L): CB 42.300 42.300 43.132 -0.832 RESID 85 (L): H 7.240 7.240 7.791 -0.551 RESID 86 (R): N 128.715 128.715 122.934 5.781 RESID 86 (R): HA 5.794 5.794 5.718 0.076 RESID 86 (R): C 175.554 175.554 175.468 0.086 RESID 86 (R): CA 54.442 54.442 53.574 0.869 RESID 86 (R): CB 32.873 32.873 33.462 -0.589 RESID 86 (R): H 7.732 7.732 8.190 -0.458 RESID 87 (Y): N 117.420 117.420 117.589 -0.169 RESID 87 (Y): HA 6.765 6.765 5.855 0.910 RESID 87 (Y): C 172.931 172.931 173.540 -0.609 RESID 87 (Y): CA 55.261 55.261 56.244 -0.983 RESID 87 (Y): CB 44.938 44.938 41.642 3.296 RESID 87 (Y): H 8.783 8.783 8.071 0.712 RESID 88 (G): N 107.765 107.765 105.013 2.752 RESID 88 (G): C 172.621 172.621 171.687 0.934 RESID 88 (G): CA 43.861 43.861 44.175 -0.314 RESID 88 (G): H 8.905 8.905 8.376 0.529 RESID 89 (V): N 118.180 118.180 116.684 1.496 RESID 89 (V): HA 5.001 5.001 5.255 -0.254 RESID 89 (V): C 172.939 172.939 173.110 -0.171 RESID 89 (V): CA 60.999 60.999 58.609 2.390 RESID 89 (V): CB 36.398 36.398 35.742 0.656 RESID 89 (V): H 7.499 7.499 8.356 -0.857 RESID 90 (I): N 125.000 125.000 122.322 2.678 RESID 90 (I): HA 4.127 4.127 3.992 0.135 RESID 90 (I): C 173.099 173.099 173.743 -0.644 RESID 90 (I): CA 60.488 60.488 59.882 0.606 RESID 90 (I): CB 40.398 40.398 39.653 0.745 RESID 90 (I): H 8.810 8.810 8.587 0.223 RESID 91 (A): N 129.036 129.036 129.963 -0.927 RESID 91 (A): HA 5.326 5.326 5.312 0.014 RESID 91 (A): C 174.000 174.000 175.784 -1.784 RESID 91 (A): CA 49.000 49.000 49.720 -0.720 RESID 91 (A): CB 22.100 22.100 21.192 0.908 RESID 91 (A): H 9.253 9.253 8.853 0.400 RESID 92 (L): HA 4.931 4.931 5.056 -0.125 RESID 92 (L): C 177.366 177.366 176.602 0.764 RESID 92 (L): CA 54.917 54.917 54.347 0.570 RESID 92 (L): CB 43.400 43.400 46.342 -2.942 RESID 93 (G): N 110.663 110.663 108.526 2.137 RESID 93 (G): C 172.029 172.029 172.006 0.023 RESID 93 (G): CA 45.730 45.730 45.667 0.063 RESID 93 (G): H 8.687 8.687 9.006 -0.319 RESID 94 (D): N 119.304 119.304 118.891 0.413 RESID 94 (D): HA 5.260 5.260 5.033 0.227 RESID 94 (D): C 176.978 176.978 177.711 -0.733 RESID 94 (D): CA 53.607 53.607 52.664 0.943 RESID 94 (D): CB 43.000 43.000 41.045 1.955 RESID 94 (D): H 8.129 8.129 8.494 -0.365 RESID 95 (S): N 123.897 123.897 119.942 3.955 RESID 95 (S): HA 3.895 3.895 4.443 -0.548 RESID 95 (S): C 175.243 175.243 175.469 -0.226 RESID 95 (S): CA 60.183 60.183 60.760 -0.577 RESID 95 (S): CB 61.700 61.700 62.729 -1.029 RESID 95 (S): H 8.878 8.878 9.115 -0.237 RESID 96 (S): N 119.248 119.248 116.820 2.428 RESID 96 (S): HA 4.209 4.209 4.250 -0.041 RESID 96 (S): C 173.900 173.900 174.954 -1.054 RESID 96 (S): CA 60.197 60.197 60.136 0.060 RESID 96 (S): CB 63.000 63.000 63.489 -0.489 RESID 96 (S): H 9.124 9.124 7.701 1.423 RESID 97 (Y): N 120.889 120.889 121.824 -0.935 RESID 97 (Y): HA 4.888 4.888 4.538 0.350 RESID 97 (Y): C 175.972 175.972 175.661 0.311 RESID 97 (Y): CA 55.750 55.750 57.688 -1.938 RESID 97 (Y): CB 39.820 39.820 39.429 0.390 RESID 97 (Y): H 7.664 7.664 7.835 -0.171 RESID 98 (V): N 116.952 116.952 117.974 -1.022 RESID 98 (V): HA 4.060 4.060 3.950 0.110 RESID 98 (V): C 175.969 175.969 176.214 -0.245 RESID 98 (V): CA 62.840 62.840 62.676 0.164 RESID 98 (V): CB 32.600 32.600 32.923 -0.323 RESID 98 (V): H 7.970 7.970 8.271 -0.301 RESID 99 (N): N 118.156 118.156 114.901 3.255 RESID 99 (N): HA 4.511 4.511 4.416 0.095 RESID 99 (N): C 174.329 174.329 174.582 -0.253 RESID 99 (N): CA 53.031 53.031 53.977 -0.946 RESID 99 (N): CB 37.238 37.238 36.432 0.806 RESID 99 (N): H 8.296 8.296 8.621 -0.325 RESID 100 (F): N 118.649 118.649 119.292 -0.643 RESID 100 (F): HA 4.415 4.415 4.256 0.159 RESID 100 (F): C 174.400 174.400 176.292 -1.892 RESID 100 (F): CA 58.190 58.190 59.946 -1.756 RESID 100 (F): CB 39.679 39.679 39.134 0.545 RESID 100 (F): H 7.855 7.855 8.211 -0.356 RESID 101 (C): HA 3.585 3.585 3.678 -0.093 RESID 101 (C): CA 62.740 62.740 59.985 2.755 RESID 101 (C): CB 26.000 26.000 25.437 0.563 RESID 101 (C): H 9.240 9.240 8.546 0.694 RESID 102 (N): HA 4.220 4.220 4.363 -0.143 RESID 102 (N): CA 57.200 57.200 56.158 1.042 RESID 102 (N): CB 38.600 38.600 38.705 -0.105 RESID 102 (N): H 8.300 8.300 8.180 0.120 RESID 103 (G): C 175.690 175.690 175.743 -0.053 RESID 103 (G): CA 47.350 47.350 47.114 0.236 RESID 104 (G): N 106.150 106.150 109.804 -3.654 RESID 104 (G): C 174.570 174.570 176.172 -1.602 RESID 104 (G): CA 47.350 47.350 46.395 0.955 RESID 104 (G): H 7.108 7.108 7.617 -0.509 RESID 105 (K): N 120.732 120.732 122.500 -1.768 RESID 105 (K): HA 3.937 3.937 3.966 -0.029 RESID 105 (K): C 179.706 179.706 179.248 0.458 RESID 105 (K): CA 60.308 60.308 60.057 0.251 RESID 105 (K): CB 31.797 31.797 32.265 -0.468 RESID 105 (K): H 7.708 7.708 7.599 0.109 RESID 106 (Q): N 119.087 119.087 118.422 0.665 RESID 106 (Q): HA 4.142 4.142 4.136 0.006 RESID 106 (Q): C 179.418 179.418 178.666 0.752 RESID 106 (Q): CA 58.875 58.875 58.494 0.381 RESID 106 (Q): CB 28.759 28.759 28.198 0.561 RESID 106 (Q): H 8.738 8.738 8.497 0.241 RESID 107 (F): N 123.088 123.088 120.807 2.281 RESID 107 (F): HA 4.250 4.250 4.370 -0.120 RESID 107 (F): C 178.403 178.403 177.769 0.634 RESID 107 (F): CA 62.185 62.185 62.041 0.144 RESID 107 (F): CB 39.451 39.451 38.997 0.454 RESID 107 (F): H 7.922 7.922 8.115 -0.193 RESID 108 (D): N 117.118 117.118 120.360 -3.242 RESID 108 (D): HA 4.374 4.374 4.535 -0.161 RESID 108 (D): C 176.973 176.973 178.350 -1.377 RESID 108 (D): CA 58.429 58.429 57.627 0.802 RESID 108 (D): CB 44.123 44.123 40.965 3.158 RESID 108 (D): H 8.305 8.305 8.575 -0.270 RESID 109 (A): N 118.590 118.590 122.509 -3.919 RESID 109 (A): HA 4.050 4.050 4.023 0.027 RESID 109 (A): C 180.430 180.430 179.371 1.059 RESID 109 (A): CA 55.196 55.196 55.294 -0.098 RESID 109 (A): CB 18.107 18.107 18.606 -0.499 RESID 109 (A): H 8.332 8.332 8.178 0.154 RESID 110 (L): N 120.402 120.402 120.159 0.243 RESID 110 (L): HA 4.085 4.085 3.775 0.310 RESID 110 (L): C 177.801 177.801 178.925 -1.124 RESID 110 (L): CA 57.640 57.640 57.597 0.043 RESID 110 (L): CB 41.756 41.756 40.789 0.967 RESID 110 (L): H 7.868 7.868 8.111 -0.243 RESID 111 (L): N 116.945 116.945 116.575 0.370 RESID 111 (L): HA 3.718 3.718 3.735 -0.017 RESID 111 (L): C 179.838 179.838 179.188 0.650 RESID 111 (L): CA 57.965 57.965 57.498 0.467 RESID 111 (L): CB 38.860 38.860 41.014 -2.154 RESID 111 (L): H 7.704 7.704 7.365 0.339 RESID 112 (Q): N 118.484 118.484 117.947 0.537 RESID 112 (Q): HA 4.141 4.141 4.130 0.011 RESID 112 (Q): C 181.218 181.218 178.691 2.527 RESID 112 (Q): CA 58.966 58.966 57.868 1.098 RESID 112 (Q): CB 29.260 29.260 28.034 1.226 RESID 112 (Q): H 8.441 8.441 7.966 0.475 RESID 113 (E): N 122.905 122.905 118.444 4.461 RESID 113 (E): HA 4.181 4.181 4.067 0.114 RESID 113 (E): C 178.001 178.001 178.106 -0.105 RESID 113 (E): CA 58.985 58.985 58.283 0.702 RESID 113 (E): CB 29.270 29.270 29.391 -0.121 RESID 113 (E): H 8.305 8.305 8.060 0.245 RESID 114 (Q): N 117.332 117.332 117.825 -0.493 RESID 114 (Q): HA 4.595 4.595 4.213 0.382 RESID 114 (Q): C 174.538 174.538 177.275 -2.737 RESID 114 (Q): CA 56.417 56.417 57.857 -1.440 RESID 114 (Q): CB 25.830 25.830 29.941 -4.111 RESID 114 (Q): H 7.520 7.520 7.666 -0.146 RESID 115 (S): N 109.100 109.100 108.637 0.463 RESID 115 (S): HA 4.200 4.200 4.505 -0.305 RESID 115 (S): C 172.302 172.302 173.871 -1.569 RESID 115 (S): CA 60.400 60.400 58.309 2.091 RESID 115 (S): CB 61.325 61.325 64.499 -3.174 RESID 115 (S): H 7.950 7.950 7.922 0.028 RESID 116 (A): N 121.059 121.059 125.984 -4.925 RESID 116 (A): HA 4.794 4.794 4.258 0.536 RESID 116 (A): C 176.774 176.774 176.422 0.352 RESID 116 (A): CA 51.690 51.690 52.803 -1.113 RESID 116 (A): CB 21.365 21.365 20.233 1.132 RESID 116 (A): H 7.813 7.813 7.742 0.071 RESID 117 (Q): N 118.000 118.000 119.437 -1.437 RESID 117 (Q): HA 4.618 4.618 4.676 -0.058 RESID 117 (Q): C 173.769 173.769 175.087 -1.318 RESID 117 (Q): CA 54.556 54.556 54.599 -0.042 RESID 117 (Q): CB 30.735 30.735 31.214 -0.479 RESID 117 (Q): H 8.591 8.591 8.255 0.336 RESID 118 (R): N 127.947 127.947 125.511 2.436 RESID 118 (R): HA 3.308 3.308 3.393 -0.086 RESID 118 (R): C 176.758 176.758 175.315 1.443 RESID 118 (R): CA 56.186 56.186 56.194 -0.008 RESID 118 (R): CB 30.310 30.310 31.254 -0.944 RESID 118 (R): H 8.659 8.659 8.806 -0.147 RESID 119 (V): N 131.939 131.939 123.373 8.566 RESID 119 (V): HA 4.113 4.113 4.245 -0.133 RESID 119 (V): C 176.775 176.775 176.312 0.463 RESID 119 (V): CA 62.174 62.174 61.566 0.608 RESID 119 (V): CB 32.394 32.394 32.539 -0.145 RESID 119 (V): H 9.520 9.520 8.298 1.222 RESID 120 (G): N 116.074 116.074 115.789 0.285 RESID 120 (G): C 172.757 172.757 173.487 -0.730 RESID 120 (G): CA 43.898 43.898 45.197 -1.299 RESID 120 (G): H 8.755 8.755 8.425 0.330 RESID 121 (E): N 118.754 118.754 118.232 0.522 RESID 121 (E): HA 4.666 4.666 4.682 -0.016 RESID 121 (E): C 177.419 177.419 176.171 1.248 RESID 121 (E): CA 54.491 54.491 55.202 -0.711 RESID 121 (E): CB 31.498 31.498 30.858 0.640 RESID 121 (E): H 8.594 8.594 8.616 -0.022 RESID 122 (M): N 122.642 122.642 119.922 2.720 RESID 122 (M): HA 4.415 4.415 4.917 -0.502 RESID 122 (M): C 175.351 175.351 174.942 0.409 RESID 122 (M): CA 57.024 57.024 54.601 2.423 RESID 122 (M): CB 34.210 34.210 34.009 0.201 RESID 122 (M): H 8.892 8.892 8.362 0.530 RESID 123 (L): N 129.535 129.535 121.327 8.208 RESID 123 (L): HA 4.350 4.350 4.439 -0.089 RESID 123 (L): C 173.124 173.124 174.462 -1.338 RESID 123 (L): CA 53.739 53.739 53.108 0.631 RESID 123 (L): CB 41.078 41.078 43.218 -2.140 RESID 123 (L): H 7.868 7.868 7.250 0.618 RESID 124 (L): N 127.120 127.120 126.060 1.060 RESID 124 (L): HA 5.055 5.055 4.781 0.274 RESID 124 (L): C 176.379 176.379 176.171 0.208 RESID 124 (L): CA 53.550 53.550 53.137 0.413 RESID 124 (L): CB 41.378 41.378 42.936 -1.558 RESID 124 (L): H 8.346 8.346 8.259 0.087 RESID 125 (I): N 124.337 124.337 124.786 -0.449 RESID 125 (I): HA 4.180 4.180 4.202 -0.022 RESID 125 (I): C 174.303 174.303 174.777 -0.474 RESID 125 (I): CA 61.100 61.100 60.862 0.238 RESID 125 (I): CB 39.943 39.943 40.773 -0.830 RESID 125 (I): H 8.974 8.974 8.385 0.589 RESID 126 (D): N 127.113 127.113 128.253 -1.140 RESID 126 (D): HA 5.115 5.115 5.585 -0.470 RESID 126 (D): C 176.766 176.766 176.485 0.281 RESID 126 (D): CA 51.847 51.847 52.159 -0.312 RESID 126 (D): CB 41.100 41.100 41.262 -0.162 RESID 126 (D): H 9.397 9.397 8.901 0.496 RESID 127 (A): N 131.178 131.178 131.081 0.097 RESID 127 (A): HA 4.316 4.316 4.566 -0.250 RESID 127 (A): C 178.530 178.530 178.677 -0.147 RESID 127 (A): CA 53.847 53.847 53.924 -0.077 RESID 127 (A): CB 18.792 18.792 19.147 -0.355 RESID 127 (A): H 9.696 9.696 9.172 0.524 RESID 128 (S): N 112.064 112.064 113.179 -1.115 RESID 128 (S): HA 4.224 4.224 4.304 -0.080 RESID 128 (S): C 175.000 175.000 175.303 -0.303 RESID 128 (S): CA 61.246 61.246 60.464 0.782 RESID 128 (S): CB 63.310 63.310 63.414 -0.104 RESID 128 (S): H 8.373 8.373 8.074 0.299 RESID 129 (E): N 119.468 119.468 119.488 -0.020 RESID 129 (E): HA 4.400 4.400 4.460 -0.060 RESID 129 (E): C 175.947 175.947 176.023 -0.076 RESID 129 (E): CA 56.415 56.415 56.820 -0.405 RESID 129 (E): CB 31.730 31.730 31.868 -0.138 RESID 129 (E): H 7.267 7.267 7.651 -0.384 RESID 130 (N): N 115.968 115.968 118.267 -2.299 RESID 130 (N): HA 5.166 5.166 5.144 0.022 RESID 130 (N): C 172.000 172.000 173.961 -1.961 RESID 130 (N): CA 50.223 50.223 50.594 -0.371 RESID 130 (N): CB 39.666 39.666 39.774 -0.108 RESID 130 (N): H 8.072 8.072 8.259 -0.187 RESID 131 (P): HA 4.550 4.550 4.503 0.047 RESID 131 (P): C 176.400 176.400 176.133 0.267 RESID 131 (P): CA 63.500 63.500 63.815 -0.315 RESID 131 (P): CB 32.300 32.300 31.650 0.650 RESID 132 (E): N 119.000 119.000 118.705 0.295 RESID 132 (E): HA 5.020 5.020 4.902 0.118 RESID 132 (E): C 174.200 174.200 175.228 -1.028 RESID 132 (E): CA 53.000 53.000 52.977 0.023 RESID 132 (E): CB 29.700 29.700 29.374 0.326 RESID 132 (E): H 7.690 7.690 8.122 -0.432 RESID 133 (P): HA 4.000 4.000 4.223 -0.223 RESID 133 (P): C 177.391 177.391 178.043 -0.652 RESID 133 (P): CA 65.469 65.469 65.218 0.251 RESID 133 (P): CB 32.145 32.145 32.006 0.139 RESID 134 (E): N 122.846 122.846 118.222 4.624 RESID 134 (E): HA 5.220 5.220 4.205 1.015 RESID 134 (E): C 178.385 178.385 178.695 -0.310 RESID 134 (E): CA 57.592 57.592 59.408 -1.816 RESID 134 (E): CB 26.590 26.590 28.169 -1.579 RESID 134 (E): H 10.707 10.707 8.931 1.776 RESID 135 (T): N 113.016 113.016 110.054 2.962 RESID 135 (T): HA 4.182 4.182 4.221 -0.039 RESID 135 (T): C 176.460 176.460 175.911 0.549 RESID 135 (T): CA 64.752 64.752 64.839 -0.087 RESID 135 (T): CB 69.248 69.248 68.948 0.300 RESID 135 (T): H 8.168 8.168 8.037 0.131 RESID 136 (E): N 118.978 118.978 121.386 -2.408 RESID 136 (E): HA 4.564 4.564 4.526 0.038 RESID 136 (E): C 178.370 178.370 178.604 -0.234 RESID 136 (E): CA 56.913 56.913 57.839 -0.926 RESID 136 (E): CB 32.100 32.100 30.986 1.114 RESID 136 (E): H 7.680 7.680 7.650 0.030 RESID 137 (S): N 116.501 116.501 116.143 0.358 RESID 137 (S): HA 4.033 4.033 4.185 -0.152 RESID 137 (S): C 175.670 175.670 176.596 -0.926 RESID 137 (S): CA 62.330 62.330 62.163 0.167 RESID 137 (S): CB 61.380 61.380 62.974 -1.594 RESID 137 (S): H 8.824 8.824 8.467 0.357 RESID 138 (N): N 123.517 123.517 121.235 2.282 RESID 138 (N): HA 4.591 4.591 4.746 -0.155 RESID 138 (N): C 175.700 175.700 175.375 0.325 RESID 138 (N): CA 57.486 57.486 57.772 -0.285 RESID 138 (N): CB 34.253 34.253 37.051 -2.798 RESID 138 (N): H 8.564 8.564 8.131 0.433 RESID 139 (P): HA 4.455 4.455 4.321 0.134 RESID 139 (P): C 180.033 180.033 178.417 1.616 RESID 139 (P): CA 65.610 65.610 65.265 0.345 RESID 139 (P): CB 30.536 30.536 31.302 -0.766 RESID 140 (W): N 119.700 119.700 121.817 -2.117 RESID 140 (W): HA 4.333 4.333 4.420 -0.087 RESID 140 (W): C 179.195 179.195 177.997 1.198 RESID 140 (W): CA 62.180 62.180 61.795 0.384 RESID 140 (W): CB 30.751 30.751 29.590 1.161 RESID 140 (W): H 7.057 7.057 7.667 -0.610 RESID 141 (V): N 122.879 122.879 119.507 3.372 RESID 141 (V): HA 3.736 3.736 3.673 0.063 RESID 141 (V): C 177.416 177.416 178.543 -1.127 RESID 141 (V): CA 66.716 66.716 67.167 -0.451 RESID 141 (V): CB 31.432 31.432 31.590 -0.158 RESID 141 (V): H 9.629 9.629 8.716 0.913 RESID 142 (E): N 119.965 119.965 119.272 0.693 RESID 142 (E): HA 3.732 3.732 4.008 -0.276 RESID 142 (E): C 178.800 178.800 178.775 0.025 RESID 142 (E): CA 59.332 59.332 59.271 0.061 RESID 142 (E): CB 29.560 29.560 29.293 0.267 RESID 142 (E): H 8.551 8.551 8.341 0.210 RESID 143 (Q): N 115.364 115.364 120.072 -4.708 RESID 143 (Q): HA 4.290 4.290 4.076 0.214 RESID 143 (Q): C 177.840 177.840 177.912 -0.072 RESID 143 (Q): CA 59.363 59.363 58.345 1.018 RESID 143 (Q): CB 29.362 29.362 28.420 0.942 RESID 143 (Q): H 7.380 7.380 7.865 -0.485 RESID 144 (W): N 126.680 126.680 121.961 4.719 RESID 144 (W): HA 3.334 3.334 3.986 -0.652 RESID 144 (W): C 178.200 178.200 178.607 -0.407 RESID 144 (W): CA 62.960 62.960 60.715 2.245 RESID 144 (W): CB 28.525 28.525 28.322 0.203 RESID 144 (W): H 9.215 9.215 8.551 0.664 RESID 145 (G): N 100.130 100.130 105.555 -5.425 RESID 145 (G): C 177.391 177.391 175.479 1.912 RESID 145 (G): CA 46.760 46.760 47.356 -0.596 RESID 145 (G): H 8.834 8.834 8.706 0.128 RESID 146 (T): N 110.831 110.831 113.943 -3.112 RESID 146 (T): HA 4.319 4.319 4.040 0.279 RESID 146 (T): C 175.574 175.574 175.680 -0.106 RESID 146 (T): CA 63.260 63.260 64.230 -0.970 RESID 146 (T): CB 69.660 69.660 68.523 1.137 RESID 146 (T): H 7.594 7.594 7.537 0.057 RESID 147 (L): N 120.678 120.678 119.569 1.109 RESID 147 (L): HA 4.058 4.058 4.068 -0.010 RESID 147 (L): C 177.176 177.176 177.019 0.157 RESID 147 (L): CA 54.314 54.314 55.562 -1.248 RESID 147 (L): CB 41.228 41.228 41.301 -0.073 RESID 147 (L): H 7.458 7.458 7.418 0.040 RESID 148 (L): N 117.062 117.062 119.007 -1.945 RESID 148 (L): HA 3.718 3.718 3.792 -0.074 RESID 148 (L): C 175.570 175.570 176.746 -1.176 RESID 148 (L): CA 53.951 53.951 54.497 -0.546 RESID 148 (L): CB 39.600 39.600 41.101 -1.501 RESID 148 (L): H 6.482 6.482 7.038 -0.556 N HA C CA CB H RESID 3 (E): 0.486 -0.259 -0.852 0.358 -0.918 0.245 RESID 4 (I): -4.258 0.402 0.644 -0.238 3.025 -0.498 RESID 5 (G): 4.853 ----- -1.515 0.565 ----- 0.289 RESID 6 (I): 0.940 0.244 -0.525 -0.670 -1.583 -0.029 RESID 7 (F): 0.206 -0.690 -0.662 1.854 0.974 -0.401 RESID 8 (V): ----- 0.224 0.129 0.578 0.258 ----- RESID 9 (G): 0.078 ----- 0.589 0.064 ----- 0.460 RESID 12 (Y): ----- 0.291 -0.763 -0.889 -0.620 ----- RESID 13 (G): 1.184 ----- 0.046 0.790 ----- -0.199 RESID 17 (L): ----- 0.160 0.773 0.312 0.179 ----- RESID 18 (V): -0.528 -0.280 0.776 0.351 0.414 -0.421 RESID 19 (A): -0.678 -0.048 -1.058 -0.176 1.960 -0.223 RESID 20 (E): 0.412 0.009 1.577 0.580 -0.010 0.800 RESID 21 (E): 1.902 -0.046 0.615 0.156 0.272 0.515 RESID 22 (A): -1.668 -0.013 -0.574 -1.028 -0.442 -0.424 RESID 23 (E): -0.424 -0.640 -0.308 0.597 -0.606 0.049 RESID 24 (A): -0.314 -0.076 1.193 0.395 -0.605 -0.501 RESID 25 (I): 1.065 -0.049 0.497 -0.968 0.836 -0.794 RESID 26 (L): -1.218 -0.050 0.105 -0.289 -0.292 0.013 RESID 27 (T): 1.689 0.093 2.674 -0.567 0.089 0.229 RESID 28 (A): 3.571 0.028 -0.190 0.619 -0.578 -0.119 RESID 29 (Q): -1.347 0.035 -0.467 -0.648 -0.163 -0.873 RESID 30 (G): 0.276 ----- 0.891 -0.013 ----- 0.254 RESID 31 (H): 2.065 0.034 0.652 0.738 0.479 -0.575 RESID 32 (K): 0.959 0.179 0.023 0.014 0.098 -0.087 RESID 33 (A): 0.485 0.104 -0.698 -0.570 -0.027 0.824 RESID 34 (T): 1.053 -0.236 -1.397 0.920 -0.599 -0.902 RESID 35 (V): 4.265 -0.294 -0.647 0.218 -0.170 0.101 RESID 36 (F): 0.604 -0.163 -0.266 0.883 -0.480 -0.061 RESID 37 (E): -1.154 -0.056 0.139 -0.433 0.043 -0.171 RESID 38 (D): -1.045 0.298 -0.525 0.161 0.032 0.633 RESID 39 (P): ----- 0.100 -0.290 -0.620 1.841 ----- RESID 40 (E): -5.503 0.243 0.137 -1.256 2.503 0.425 RESID 41 (L): -2.254 -0.294 0.788 0.704 -0.102 0.309 RESID 42 (S): -3.867 -0.286 1.270 0.857 -0.661 -0.153 RESID 43 (D): -0.750 -0.328 0.031 1.607 1.392 -0.296 RESID 44 (W): -2.687 -0.162 -0.494 0.792 0.187 0.190 RESID 45 (L): -7.233 0.092 0.449 -0.716 -0.261 -1.104 RESID 46 (P): ----- 0.181 -0.868 0.542 0.334 ----- RESID 47 (Y): -2.340 -0.418 -1.974 1.372 0.539 0.127 RESID 48 (Q): -4.233 -0.125 -2.146 0.406 2.070 -0.250 RESID 49 (D): 0.745 -0.029 0.768 -1.711 -1.210 -0.566 RESID 50 (K): 5.404 0.553 -2.485 -0.415 -1.392 0.303 RESID 51 (Y): 3.004 0.236 -0.202 0.934 1.487 -0.387 RESID 52 (V): -3.021 0.536 -0.447 -2.079 1.297 0.175 RESID 53 (L): 0.403 -0.493 0.508 -0.837 -1.688 -0.046 RESID 54 (V): 1.499 -0.205 -0.623 0.728 -0.253 -0.312 RESID 55 (V): -0.573 0.232 0.452 -0.542 -0.644 -0.199 RESID 56 (T): -4.389 0.713 -0.046 -1.611 -0.155 0.033 RESID 57 (S): ----- 0.111 ----- 0.610 -0.923 -0.065 RESID 58 (T): ----- ----- ----- ----- ----- -0.760 RESID 59 (T): ----- 0.825 ----- -3.457 4.107 1.530 RESID 60 (G): ----- ----- ----- 1.468 ----- ----- RESID 61 (Q): ----- 0.192 0.205 -0.071 1.631 ----- RESID 62 (G): 0.674 ----- -1.121 0.355 ----- 0.335 RESID 63 (D): -1.480 0.311 ----- -1.084 1.401 -1.029 RESID 64 (L): ----- 0.417 ----- -1.022 0.415 0.987 RESID 65 (P): ----- -0.117 ----- -0.622 0.015 ----- RESID 66 (D): -0.928 -0.029 ----- 1.024 0.163 -0.302 RESID 67 (S): ----- -0.005 0.623 0.212 0.097 ----- RESID 68 (I): -0.093 0.663 -1.699 -0.485 3.829 0.295 RESID 69 (V): 2.165 0.050 -0.356 -1.049 0.973 -1.018 RESID 70 (P): ----- -0.040 2.241 0.330 -0.596 ----- RESID 71 (L): -0.395 -0.180 -1.922 0.399 -0.262 0.316 RESID 72 (F): -0.193 -0.228 -1.105 0.027 0.843 -0.900 RESID 73 (Q): -0.946 -0.162 -0.690 -0.768 -0.284 0.598 RESID 74 (G): -1.495 ----- -0.273 0.322 ----- -0.145 RESID 75 (I): 0.817 -0.307 1.487 0.320 0.553 0.029 RESID 76 (K): 0.683 -0.462 -0.339 0.410 0.452 0.163 RESID 77 (D): -3.119 -0.113 0.426 0.182 -0.622 0.149 RESID 78 (S): -3.503 0.333 -0.362 -0.511 0.698 0.263 RESID 79 (L): -0.254 0.385 -2.480 -2.319 -3.215 -0.504 RESID 80 (G): 1.693 ----- -0.113 -0.166 ----- -0.733 RESID 81 (F): 2.127 0.403 1.999 -0.264 -1.173 0.647 RESID 82 (Q): 4.933 0.170 -0.982 1.629 2.026 1.897 RESID 83 (P): ----- 0.056 1.471 -0.747 -0.802 ----- RESID 84 (N): 0.695 -0.086 -0.271 -0.619 -1.090 0.830 RESID 85 (L): 2.755 -0.409 -0.260 0.453 -0.832 -0.551 RESID 86 (R): 5.781 0.076 0.086 0.869 -0.589 -0.458 RESID 87 (Y): -0.169 0.910 -0.609 -0.983 3.296 0.712 RESID 88 (G): 2.752 ----- 0.934 -0.314 ----- 0.529 RESID 89 (V): 1.496 -0.254 -0.171 2.390 0.656 -0.857 RESID 90 (I): 2.678 0.135 -0.644 0.606 0.745 0.223 RESID 91 (A): -0.927 0.014 -1.784 -0.720 0.908 0.400 RESID 92 (L): ----- -0.125 0.764 0.570 -2.942 ----- RESID 93 (G): 2.137 ----- 0.023 0.063 ----- -0.319 RESID 94 (D): 0.413 0.227 -0.733 0.943 1.955 -0.365 RESID 95 (S): 3.955 -0.548 -0.226 -0.577 -1.029 -0.237 RESID 96 (S): 2.428 -0.041 -1.054 0.060 -0.489 1.423 RESID 97 (Y): -0.935 0.350 0.311 -1.938 0.390 -0.171 RESID 98 (V): -1.022 0.110 -0.245 0.164 -0.323 -0.301 RESID 99 (N): 3.255 0.095 -0.253 -0.946 0.806 -0.325 RESID 100 (F): -0.643 0.159 -1.892 -1.756 0.545 -0.356 RESID 101 (C): ----- -0.093 ----- 2.755 0.563 0.694 RESID 102 (N): ----- -0.143 ----- 1.042 -0.105 0.120 RESID 103 (G): ----- ----- -0.053 0.236 ----- ----- RESID 104 (G): -3.654 ----- -1.602 0.955 ----- -0.509 RESID 105 (K): -1.768 -0.029 0.458 0.251 -0.468 0.109 RESID 106 (Q): 0.665 0.006 0.752 0.381 0.561 0.241 RESID 107 (F): 2.281 -0.120 0.634 0.144 0.454 -0.193 RESID 108 (D): -3.242 -0.161 -1.377 0.802 3.158 -0.270 RESID 109 (A): -3.919 0.027 1.059 -0.098 -0.499 0.154 RESID 110 (L): 0.243 0.310 -1.124 0.043 0.967 -0.243 RESID 111 (L): 0.370 -0.017 0.650 0.467 -2.154 0.339 RESID 112 (Q): 0.537 0.011 2.527 1.098 1.226 0.475 RESID 113 (E): 4.461 0.114 -0.105 0.702 -0.121 0.245 RESID 114 (Q): -0.493 0.382 -2.737 -1.440 -4.111 -0.146 RESID 115 (S): 0.463 -0.305 -1.569 2.091 -3.174 0.028 RESID 116 (A): -4.925 0.536 0.352 -1.113 1.132 0.071 RESID 117 (Q): -1.437 -0.058 -1.318 -0.042 -0.479 0.336 RESID 118 (R): 2.436 -0.086 1.443 -0.008 -0.944 -0.147 RESID 119 (V): 8.566 -0.133 0.463 0.608 -0.145 1.222 RESID 120 (G): 0.285 ----- -0.730 -1.299 ----- 0.330 RESID 121 (E): 0.522 -0.016 1.248 -0.711 0.640 -0.022 RESID 122 (M): 2.720 -0.502 0.409 2.423 0.201 0.530 RESID 123 (L): 8.208 -0.089 -1.338 0.631 -2.140 0.618 RESID 124 (L): 1.060 0.274 0.208 0.413 -1.558 0.087 RESID 125 (I): -0.449 -0.022 -0.474 0.238 -0.830 0.589 RESID 126 (D): -1.140 -0.470 0.281 -0.312 -0.162 0.496 RESID 127 (A): 0.097 -0.250 -0.147 -0.077 -0.355 0.524 RESID 128 (S): -1.115 -0.080 -0.303 0.782 -0.104 0.299 RESID 129 (E): -0.020 -0.060 -0.076 -0.405 -0.138 -0.384 RESID 130 (N): -2.299 0.022 -1.961 -0.371 -0.108 -0.187 RESID 131 (P): ----- 0.047 0.267 -0.315 0.650 ----- RESID 132 (E): 0.295 0.118 -1.028 0.023 0.326 -0.432 RESID 133 (P): ----- -0.223 -0.652 0.251 0.139 ----- RESID 134 (E): 4.624 1.015 -0.310 -1.816 -1.579 1.776 RESID 135 (T): 2.962 -0.039 0.549 -0.087 0.300 0.131 RESID 136 (E): -2.408 0.038 -0.234 -0.926 1.114 0.030 RESID 137 (S): 0.358 -0.152 -0.926 0.167 -1.594 0.357 RESID 138 (N): 2.282 -0.155 0.325 -0.285 -2.798 0.433 RESID 139 (P): ----- 0.134 1.616 0.345 -0.766 ----- RESID 140 (W): -2.117 -0.087 1.198 0.384 1.161 -0.610 RESID 141 (V): 3.372 0.063 -1.127 -0.451 -0.158 0.913 RESID 142 (E): 0.693 -0.276 0.025 0.061 0.267 0.210 RESID 143 (Q): -4.708 0.214 -0.072 1.018 0.942 -0.485 RESID 144 (W): 4.719 -0.652 -0.407 2.245 0.203 0.664 RESID 145 (G): -5.425 ----- 1.912 -0.596 ----- 0.128 RESID 146 (T): -3.112 0.279 -0.106 -0.970 1.137 0.057 RESID 147 (L): 1.109 -0.010 0.157 -1.248 -0.073 0.040 RESID 148 (L): -1.945 -0.074 -1.176 -0.546 -1.501 -0.556 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 119 Average Difference: -0.186 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 154 Average Difference: -0.023 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 132 Average Difference: 0.152 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 141 Average Difference: -0.008 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 127 Average Difference: -0.060 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 125 Average Difference: -0.051 +/- 0.549 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.499 -0.270 RESID 2 (A): C 173.315 173.315 175.882 -2.567 RESID 2 (A): CA 51.580 51.580 52.006 -0.426 RESID 2 (A): CB 20.223 20.223 19.454 0.768 RESID 3 (E): N 121.874 121.874 121.317 0.557 RESID 3 (E): HA 5.274 5.274 5.507 -0.233 RESID 3 (E): C 174.545 174.545 175.698 -1.153 RESID 3 (E): CA 55.850 55.850 55.476 0.374 RESID 3 (E): CB 31.720 31.720 32.118 -0.398 RESID 3 (E): H 8.696 8.696 8.810 -0.114 RESID 4 (I): N 120.672 120.672 125.141 -4.469 RESID 4 (I): HA 5.109 5.109 4.749 0.360 RESID 4 (I): C 175.463 175.463 174.818 0.645 RESID 4 (I): CA 59.833 59.833 60.101 -0.268 RESID 4 (I): CB 43.670 43.670 40.801 2.869 RESID 4 (I): H 8.860 8.860 9.223 -0.363 RESID 5 (G): N 119.310 119.310 114.464 4.846 RESID 5 (G): C 171.260 171.260 172.695 -1.435 RESID 5 (G): CA 43.820 43.820 43.198 0.622 RESID 5 (G): H 8.469 8.469 8.076 0.393 RESID 6 (I): N 126.915 126.915 125.763 1.152 RESID 6 (I): HA 5.190 5.190 4.949 0.241 RESID 6 (I): C 173.901 173.901 174.382 -0.481 RESID 6 (I): CA 60.000 60.000 60.584 -0.584 RESID 6 (I): CB 38.000 38.000 39.734 -1.734 RESID 6 (I): H 9.056 9.056 9.076 -0.020 RESID 7 (F): N 127.354 127.354 127.388 -0.034 RESID 7 (F): HA 4.512 4.512 4.876 -0.364 RESID 7 (F): C 174.230 174.230 174.378 -0.148 RESID 7 (F): CA 58.410 58.410 56.687 1.723 RESID 7 (F): CB 41.728 41.728 40.501 1.227 RESID 7 (F): H 8.960 8.960 9.404 -0.444 RESID 8 (V): HA 5.060 5.060 5.004 0.056 RESID 8 (V): C 175.450 175.450 176.134 -0.684 RESID 8 (V): CA 61.200 61.200 60.159 1.041 RESID 8 (V): CB 34.437 34.437 33.797 0.640 RESID 9 (G): N 115.000 115.000 117.240 -2.240 RESID 9 (G): C 173.150 173.150 172.728 0.422 RESID 9 (G): CA 45.000 45.000 45.079 -0.079 RESID 9 (G): H 9.393 9.393 8.774 0.619 RESID 12 (Y): HA 4.695 4.695 4.135 0.560 RESID 12 (Y): C 176.560 176.560 175.509 1.051 RESID 12 (Y): CA 57.750 57.750 59.203 -1.453 RESID 12 (Y): CB 38.000 38.000 35.639 2.361 RESID 13 (G): N 109.870 109.870 103.911 5.959 RESID 13 (G): C 175.930 175.930 174.755 1.175 RESID 13 (G): CA 46.000 46.000 45.158 0.842 RESID 13 (G): H 8.500 8.500 8.283 0.217 RESID 17 (L): HA 4.230 4.230 4.154 0.076 RESID 17 (L): C 179.210 179.210 178.619 0.591 RESID 17 (L): CA 58.400 58.400 57.731 0.669 RESID 17 (L): CB 41.300 41.300 41.292 0.008 RESID 18 (V): N 117.231 117.231 117.821 -0.590 RESID 18 (V): HA 3.323 3.323 3.595 -0.272 RESID 18 (V): C 178.460 178.460 178.014 0.446 RESID 18 (V): CA 66.866 66.866 66.007 0.859 RESID 18 (V): CB 31.460 31.460 30.582 0.878 RESID 18 (V): H 7.645 7.645 7.639 0.006 RESID 19 (A): N 121.820 121.820 121.160 0.660 RESID 19 (A): HA 3.816 3.816 4.001 -0.185 RESID 19 (A): C 178.180 178.180 179.542 -1.362 RESID 19 (A): CA 55.576 55.576 55.452 0.124 RESID 19 (A): CB 20.000 20.000 18.202 1.798 RESID 19 (A): H 8.010 8.010 7.880 0.130 RESID 20 (E): N 118.960 118.960 118.190 0.770 RESID 20 (E): HA 4.016 4.016 4.010 0.006 RESID 20 (E): C 180.950 180.950 179.236 1.714 RESID 20 (E): CA 59.666 59.666 59.084 0.583 RESID 20 (E): CB 29.300 29.300 29.351 -0.051 RESID 20 (E): H 8.700 8.700 7.898 0.802 RESID 21 (E): N 121.371 121.371 119.796 1.575 RESID 21 (E): HA 4.044 4.044 4.067 -0.023 RESID 21 (E): C 179.419 179.419 178.787 0.632 RESID 21 (E): CA 59.310 59.310 59.177 0.133 RESID 21 (E): CB 29.561 29.561 29.242 0.319 RESID 21 (E): H 8.632 8.632 8.142 0.490 RESID 22 (A): N 121.329 121.329 122.677 -1.348 RESID 22 (A): HA 4.058 4.058 4.061 -0.003 RESID 22 (A): C 178.823 178.823 179.371 -0.548 RESID 22 (A): CA 54.677 54.677 55.736 -1.059 RESID 22 (A): CB 17.643 17.643 18.038 -0.395 RESID 22 (A): H 8.182 8.182 8.636 -0.454 RESID 23 (E): N 119.035 119.035 119.675 -0.640 RESID 23 (E): HA 3.404 3.404 4.030 -0.626 RESID 23 (E): C 178.375 178.375 178.302 0.073 RESID 23 (E): CA 60.308 60.308 59.687 0.621 RESID 23 (E): CB 28.930 28.930 29.499 -0.569 RESID 23 (E): H 8.387 8.387 8.017 0.370 RESID 24 (A): N 122.207 122.207 122.069 0.138 RESID 24 (A): HA 4.030 4.030 4.090 -0.060 RESID 24 (A): C 181.132 181.132 180.081 1.051 RESID 24 (A): CA 55.487 55.487 55.063 0.424 RESID 24 (A): CB 18.000 18.000 18.562 -0.562 RESID 24 (A): H 7.535 7.535 8.020 -0.485 RESID 25 (I): N 121.059 121.059 119.989 1.070 RESID 25 (I): HA 3.664 3.664 3.695 -0.031 RESID 25 (I): C 178.419 178.419 177.862 0.557 RESID 25 (I): CA 65.108 65.108 66.032 -0.924 RESID 25 (I): CB 38.963 38.963 38.112 0.851 RESID 25 (I): H 7.800 7.800 8.595 -0.795 RESID 26 (L): N 119.307 119.307 120.814 -1.507 RESID 26 (L): HA 4.176 4.176 4.154 0.022 RESID 26 (L): C 179.863 179.863 179.804 0.059 RESID 26 (L): CA 57.946 57.946 58.456 -0.510 RESID 26 (L): CB 41.140 41.140 41.471 -0.331 RESID 26 (L): H 8.509 8.509 8.225 0.284 RESID 27 (T): N 117.830 117.830 115.524 2.306 RESID 27 (T): HA 4.524 4.524 4.341 0.183 RESID 27 (T): C 179.027 179.027 176.438 2.589 RESID 27 (T): CA 66.000 66.000 66.384 -0.384 RESID 27 (T): CB 68.600 68.600 68.849 -0.249 RESID 27 (T): H 8.796 8.796 8.718 0.078 RESID 28 (A): N 126.313 126.313 122.801 3.512 RESID 28 (A): HA 4.205 4.205 4.163 0.042 RESID 28 (A): C 179.360 179.360 179.393 -0.033 RESID 28 (A): CA 55.000 55.000 54.359 0.641 RESID 28 (A): CB 17.650 17.650 18.258 -0.608 RESID 28 (A): H 7.832 7.832 7.876 -0.044 RESID 29 (Q): N 115.527 115.527 116.816 -1.289 RESID 29 (Q): HA 4.127 4.127 4.059 0.068 RESID 29 (Q): C 176.547 176.547 177.059 -0.512 RESID 29 (Q): CA 56.563 56.563 57.254 -0.691 RESID 29 (Q): CB 29.410 29.410 29.528 -0.118 RESID 29 (Q): H 7.353 7.353 8.226 -0.873 RESID 30 (G): N 105.961 105.961 104.094 1.867 RESID 30 (G): C 174.785 174.785 174.122 0.663 RESID 30 (G): CA 44.500 44.500 44.561 -0.061 RESID 30 (G): H 7.923 7.923 7.652 0.271 RESID 31 (H): N 119.471 119.471 118.728 0.743 RESID 31 (H): HA 4.835 4.835 4.616 0.219 RESID 31 (H): C 174.665 174.665 174.076 0.589 RESID 31 (H): CA 55.842 55.842 55.477 0.365 RESID 31 (H): CB 32.000 32.000 31.399 0.601 RESID 31 (H): H 7.558 7.558 8.062 -0.504 RESID 32 (K): N 121.854 121.854 121.058 0.796 RESID 32 (K): HA 4.723 4.723 4.565 0.158 RESID 32 (K): C 174.466 174.466 174.588 -0.122 RESID 32 (K): CA 54.865 54.865 54.363 0.502 RESID 32 (K): CB 32.960 32.960 32.169 0.791 RESID 32 (K): H 8.665 8.665 8.697 -0.032 RESID 33 (A): N 130.188 130.188 129.871 0.317 RESID 33 (A): HA 5.818 5.818 5.503 0.315 RESID 33 (A): C 175.567 175.567 176.233 -0.666 RESID 33 (A): CA 49.976 49.976 50.514 -0.538 RESID 33 (A): CB 22.297 22.297 21.450 0.848 RESID 33 (A): H 8.837 8.837 8.184 0.653 RESID 34 (T): N 117.164 117.164 116.793 0.371 RESID 34 (T): HA 4.359 4.359 4.555 -0.196 RESID 34 (T): C 171.315 171.315 172.562 -1.247 RESID 34 (T): CA 61.840 61.840 61.481 0.359 RESID 34 (T): CB 71.800 71.800 71.991 -0.191 RESID 34 (T): H 7.826 7.826 9.017 -1.191 RESID 35 (V): N 126.650 126.650 125.243 1.407 RESID 35 (V): HA 4.183 4.183 4.779 -0.596 RESID 35 (V): C 174.675 174.675 173.911 0.764 RESID 35 (V): CA 61.928 61.928 59.821 2.107 RESID 35 (V): CB 32.650 32.650 33.604 -0.954 RESID 35 (V): H 8.496 8.496 8.331 0.165 RESID 36 (F): N 127.630 127.630 125.987 1.643 RESID 36 (F): HA 4.551 4.551 4.692 -0.141 RESID 36 (F): C 174.347 174.347 174.368 -0.021 RESID 36 (F): CA 57.482 57.482 56.365 1.117 RESID 36 (F): CB 40.165 40.165 42.722 -2.557 RESID 36 (F): H 9.164 9.164 8.966 0.198 RESID 37 (E): N 123.516 123.516 120.942 2.574 RESID 37 (E): HA 4.470 4.470 4.583 -0.113 RESID 37 (E): C 175.954 175.954 175.738 0.216 RESID 37 (E): CA 55.719 55.719 55.332 0.387 RESID 37 (E): CB 31.460 31.460 31.352 0.108 RESID 37 (E): H 8.455 8.455 8.545 -0.090 RESID 38 (D): N 120.395 120.395 121.865 -1.470 RESID 38 (D): HA 4.833 4.833 4.380 0.453 RESID 38 (D): C 173.920 173.920 174.493 -0.573 RESID 38 (D): CA 54.477 54.477 54.248 0.229 RESID 38 (D): CB 40.604 40.604 40.450 0.154 RESID 38 (D): H 9.602 9.602 8.735 0.867 RESID 39 (P): HA 4.680 4.680 4.504 0.176 RESID 39 (P): C 176.274 176.274 176.334 -0.060 RESID 39 (P): CA 62.984 62.984 63.338 -0.354 RESID 39 (P): CB 34.400 34.400 33.000 1.400 RESID 40 (E): N 119.026 119.026 120.415 -1.389 RESID 40 (E): HA 4.728 4.728 4.470 0.258 RESID 40 (E): C 177.827 177.827 178.661 -0.834 RESID 40 (E): CA 53.970 53.970 55.405 -1.435 RESID 40 (E): CB 33.400 33.400 31.173 2.227 RESID 40 (E): H 9.178 9.178 8.413 0.765 RESID 41 (L): N 123.708 123.708 125.124 -1.416 RESID 41 (L): HA 3.894 3.894 4.221 -0.327 RESID 41 (L): C 178.730 178.730 177.582 1.148 RESID 41 (L): CA 58.407 58.407 57.549 0.858 RESID 41 (L): CB 41.653 41.653 41.500 0.153 RESID 41 (L): H 9.160 9.160 8.817 0.343 RESID 42 (S): N 110.500 110.500 114.427 -3.927 RESID 42 (S): HA 4.010 4.010 4.305 -0.295 RESID 42 (S): C 176.300 176.300 175.016 1.284 RESID 42 (S): CA 61.600 61.600 60.708 0.892 RESID 42 (S): CB 62.140 62.140 62.789 -0.649 RESID 42 (S): H 8.415 8.415 8.555 -0.140 RESID 43 (D): N 119.770 119.770 120.671 -0.901 RESID 43 (D): HA 4.457 4.457 4.753 -0.296 RESID 43 (D): C 176.150 176.150 176.236 -0.086 RESID 43 (D): CA 56.750 56.750 55.521 1.229 RESID 43 (D): CB 42.700 42.700 41.069 1.631 RESID 43 (D): H 7.690 7.690 8.019 -0.329 RESID 44 (W): N 118.500 118.500 121.324 -2.824 RESID 44 (W): HA 4.210 4.210 4.482 -0.272 RESID 44 (W): C 177.150 177.150 177.481 -0.331 RESID 44 (W): CA 59.387 59.387 59.192 0.195 RESID 44 (W): CB 30.310 30.310 29.923 0.387 RESID 44 (W): H 7.464 7.464 7.356 0.108 RESID 45 (L): N 114.100 114.100 121.022 -6.922 RESID 45 (L): HA 4.175 4.175 4.055 0.120 RESID 45 (L): C 176.300 176.300 175.648 0.652 RESID 45 (L): CA 59.560 59.560 60.281 -0.721 RESID 45 (L): CB 39.220 39.220 39.489 -0.269 RESID 45 (L): H 7.550 7.550 8.481 -0.931 RESID 46 (P): HA 4.380 4.380 4.224 0.156 RESID 46 (P): C 176.799 176.799 177.373 -0.574 RESID 46 (P): CA 65.287 65.287 64.792 0.495 RESID 46 (P): CB 31.600 31.600 31.188 0.412 RESID 47 (Y): N 113.790 113.790 115.945 -2.155 RESID 47 (Y): HA 4.120 4.120 4.621 -0.501 RESID 47 (Y): C 175.730 175.730 178.087 -2.357 RESID 47 (Y): CA 59.200 59.200 57.433 1.767 RESID 47 (Y): CB 38.016 38.016 37.318 0.698 RESID 47 (Y): H 8.291 8.291 8.265 0.026 RESID 48 (Q): N 116.524 116.524 120.288 -3.764 RESID 48 (Q): HA 3.885 3.885 3.977 -0.092 RESID 48 (Q): C 174.381 174.381 176.140 -1.759 RESID 48 (Q): CA 59.826 59.826 59.705 0.121 RESID 48 (Q): CB 31.000 31.000 28.753 2.247 RESID 48 (Q): H 7.300 7.300 7.465 -0.165 RESID 49 (D): N 114.657 114.657 114.166 0.491 RESID 49 (D): HA 4.687 4.687 4.669 0.018 RESID 49 (D): C 176.307 176.307 176.107 0.200 RESID 49 (D): CA 51.735 51.735 53.584 -1.849 RESID 49 (D): CB 40.200 40.200 41.373 -1.173 RESID 49 (D): H 7.854 7.854 8.524 -0.670 RESID 50 (K): N 123.514 123.514 118.250 5.264 RESID 50 (K): HA 4.590 4.590 4.709 -0.119 RESID 50 (K): C 172.964 172.964 175.617 -2.653 RESID 50 (K): CA 54.693 54.693 55.473 -0.780 RESID 50 (K): CB 33.355 33.355 34.636 -1.281 RESID 50 (K): H 7.833 7.833 7.374 0.459 RESID 51 (Y): N 118.375 118.375 115.353 3.022 RESID 51 (Y): HA 6.055 6.055 5.727 0.328 RESID 51 (Y): C 175.875 175.875 175.994 -0.119 RESID 51 (Y): CA 56.421 56.421 56.482 -0.061 RESID 51 (Y): CB 42.477 42.477 42.506 -0.029 RESID 51 (Y): H 7.745 7.745 8.598 -0.853 RESID 52 (V): N 112.527 112.527 114.917 -2.390 RESID 52 (V): HA 5.500 5.500 4.978 0.522 RESID 52 (V): C 173.910 173.910 173.955 -0.045 RESID 52 (V): CA 58.696 58.696 60.367 -1.671 RESID 52 (V): CB 36.492 36.492 35.339 1.153 RESID 52 (V): H 8.673 8.673 8.346 0.327 RESID 53 (L): N 124.294 124.294 124.446 -0.152 RESID 53 (L): HA 4.900 4.900 5.236 -0.336 RESID 53 (L): C 175.070 175.070 174.568 0.502 RESID 53 (L): CA 52.566 52.566 53.470 -0.904 RESID 53 (L): CB 45.230 45.230 46.633 -1.403 RESID 53 (L): H 9.137 9.137 9.047 0.090 RESID 54 (V): N 127.850 127.850 125.884 1.966 RESID 54 (V): HA 4.510 4.510 4.679 -0.169 RESID 54 (V): C 174.030 174.030 174.461 -0.431 RESID 54 (V): CA 61.825 61.825 61.124 0.701 RESID 54 (V): CB 32.691 32.691 32.898 -0.207 RESID 54 (V): H 8.619 8.619 8.922 -0.303 RESID 55 (V): N 127.181 127.181 127.843 -0.662 RESID 55 (V): HA 5.085 5.085 4.945 0.140 RESID 55 (V): C 174.942 174.942 174.572 0.370 RESID 55 (V): CA 60.069 60.069 61.101 -1.032 RESID 55 (V): CB 33.222 33.222 33.810 -0.588 RESID 55 (V): H 8.578 8.578 8.924 -0.346 RESID 56 (T): N 117.420 117.420 122.311 -4.891 RESID 56 (T): HA 5.590 5.590 4.946 0.644 RESID 56 (T): C 172.640 172.640 172.571 0.069 RESID 56 (T): CA 59.359 59.359 60.936 -1.577 RESID 56 (T): CB 70.715 70.715 70.504 0.211 RESID 56 (T): H 8.710 8.710 8.872 -0.162 RESID 57 (S): HA 5.250 5.250 5.010 0.240 RESID 57 (S): CA 57.730 57.730 57.183 0.547 RESID 57 (S): CB 64.500 64.500 65.563 -1.063 RESID 57 (S): H 8.075 8.075 8.403 -0.328 RESID 58 (T): H 7.900 7.900 8.718 -0.818 RESID 59 (T): HA 4.900 4.900 4.033 0.867 RESID 59 (T): CA 61.200 61.200 64.294 -3.094 RESID 59 (T): CB 73.400 73.400 69.266 4.134 RESID 59 (T): H 9.230 9.230 7.721 1.509 RESID 60 (G): CA 46.500 46.500 44.501 1.999 RESID 61 (Q): HA 4.406 4.406 3.898 0.508 RESID 61 (Q): C 175.950 175.950 175.964 -0.014 RESID 61 (Q): CA 55.350 55.350 56.823 -1.473 RESID 61 (Q): CB 29.160 29.160 26.454 2.705 RESID 62 (G): N 108.420 108.420 103.667 4.753 RESID 62 (G): C 173.134 173.134 173.738 -0.604 RESID 62 (G): CA 45.784 45.784 44.827 0.957 RESID 62 (G): H 8.073 8.073 8.591 -0.518 RESID 63 (D): N 118.400 118.400 120.367 -1.967 RESID 63 (D): HA 4.780 4.780 4.713 0.067 RESID 63 (D): CA 53.296 53.296 53.251 0.045 RESID 63 (D): CB 42.740 42.740 42.210 0.530 RESID 63 (D): H 7.248 7.248 7.916 -0.668 RESID 64 (L): HA 4.400 4.400 4.474 -0.074 RESID 64 (L): CA 53.150 53.150 51.803 1.347 RESID 64 (L): CB 41.687 41.687 42.957 -1.270 RESID 64 (L): H 8.445 8.445 8.025 0.420 RESID 65 (P): HA 4.293 4.293 4.471 -0.178 RESID 65 (P): CA 62.344 62.344 62.229 0.115 RESID 65 (P): CB 32.480 32.480 32.669 -0.189 RESID 66 (D): N 121.200 121.200 121.203 -0.003 RESID 66 (D): HA 4.260 4.260 4.324 -0.064 RESID 66 (D): CA 57.630 57.630 56.314 1.316 RESID 66 (D): CB 40.800 40.800 40.865 -0.066 RESID 66 (D): H 8.605 8.605 8.685 -0.080 RESID 67 (S): HA 4.292 4.292 4.199 0.093 RESID 67 (S): C 175.650 175.650 175.056 0.594 RESID 67 (S): CA 60.500 60.500 60.567 -0.067 RESID 67 (S): CB 63.530 63.530 63.530 -0.000 RESID 68 (I): N 120.550 120.550 119.974 0.576 RESID 68 (I): HA 5.110 5.110 4.421 0.689 RESID 68 (I): C 174.713 174.713 176.705 -1.992 RESID 68 (I): CA 60.400 60.400 60.379 0.021 RESID 68 (I): CB 43.240 43.240 39.534 3.706 RESID 68 (I): H 7.870 7.870 7.692 0.178 RESID 69 (V): N 125.740 125.740 123.578 2.162 RESID 69 (V): HA 3.745 3.745 3.727 0.018 RESID 69 (V): C 174.500 174.500 175.051 -0.551 RESID 69 (V): CA 68.550 68.550 69.174 -0.624 RESID 69 (V): CB 30.130 30.130 28.726 1.404 RESID 69 (V): H 7.428 7.428 8.145 -0.717 RESID 70 (P): HA 4.292 4.292 4.344 -0.052 RESID 70 (P): C 180.820 180.820 178.773 2.047 RESID 70 (P): CA 66.470 66.470 66.049 0.421 RESID 70 (P): CB 30.657 30.657 31.234 -0.577 RESID 71 (L): N 119.467 119.467 119.830 -0.363 RESID 71 (L): HA 3.845 3.845 4.011 -0.166 RESID 71 (L): C 176.489 176.489 178.375 -1.886 RESID 71 (L): CA 58.207 58.207 57.795 0.412 RESID 71 (L): CB 41.486 41.486 41.769 -0.283 RESID 71 (L): H 7.918 7.918 7.559 0.359 RESID 72 (F): N 119.361 119.361 119.466 -0.105 RESID 72 (F): HA 3.145 3.145 3.325 -0.180 RESID 72 (F): C 175.968 175.968 177.058 -1.090 RESID 72 (F): CA 61.821 61.821 61.710 0.111 RESID 72 (F): CB 39.547 39.547 38.659 0.888 RESID 72 (F): H 7.903 7.903 8.736 -0.833 RESID 73 (Q): N 116.100 116.100 116.792 -0.692 RESID 73 (Q): HA 3.527 3.527 3.728 -0.201 RESID 73 (Q): C 177.871 177.871 178.516 -0.645 RESID 73 (Q): CA 58.140 58.140 58.923 -0.784 RESID 73 (Q): CB 28.147 28.147 28.454 -0.307 RESID 73 (Q): H 9.042 9.042 8.557 0.485 RESID 74 (G): N 107.110 107.110 108.541 -1.431 RESID 74 (G): C 175.894 175.894 176.130 -0.236 RESID 74 (G): CA 47.280 47.280 46.929 0.351 RESID 74 (G): H 8.045 8.045 8.159 -0.114 RESID 75 (I): N 123.629 123.629 122.701 0.928 RESID 75 (I): HA 3.050 3.050 3.321 -0.272 RESID 75 (I): C 178.622 178.622 177.081 1.541 RESID 75 (I): CA 65.257 65.257 64.841 0.416 RESID 75 (I): CB 37.968 37.968 37.397 0.571 RESID 75 (I): H 8.174 8.174 8.096 0.078 RESID 76 (K): N 119.363 119.363 118.496 0.867 RESID 76 (K): HA 3.305 3.305 3.746 -0.441 RESID 76 (K): C 177.909 177.909 178.242 -0.333 RESID 76 (K): CA 59.705 59.705 59.261 0.445 RESID 76 (K): CB 32.350 32.350 31.895 0.455 RESID 76 (K): H 7.600 7.600 7.336 0.264 RESID 77 (D): N 115.190 115.190 117.987 -2.797 RESID 77 (D): HA 4.482 4.482 4.543 -0.061 RESID 77 (D): C 178.825 178.825 178.218 0.607 RESID 77 (D): CA 56.280 56.280 56.165 0.115 RESID 77 (D): CB 41.190 41.190 41.801 -0.611 RESID 77 (D): H 8.482 8.482 8.279 0.203 RESID 78 (S): N 112.576 112.576 116.018 -3.442 RESID 78 (S): HA 4.728 4.728 4.396 0.332 RESID 78 (S): C 174.556 174.556 174.906 -0.350 RESID 78 (S): CA 60.045 60.045 60.428 -0.383 RESID 78 (S): CB 64.643 64.643 63.944 0.699 RESID 78 (S): H 8.273 8.273 7.994 0.279 RESID 79 (L): N 120.833 120.833 121.194 -0.361 RESID 79 (L): HA 4.815 4.815 4.381 0.434 RESID 79 (L): C 176.251 176.251 178.798 -2.547 RESID 79 (L): CA 53.960 53.960 56.403 -2.443 RESID 79 (L): CB 39.196 39.196 42.202 -3.006 RESID 79 (L): H 7.025 7.025 7.603 -0.578 RESID 80 (G): N 108.861 108.861 106.743 2.118 RESID 80 (G): C 173.623 173.623 173.544 0.079 RESID 80 (G): CA 46.229 46.229 46.421 -0.192 RESID 80 (G): H 7.499 7.499 8.094 -0.595 RESID 81 (F): N 121.441 121.441 119.822 1.619 RESID 81 (F): HA 5.060 5.060 4.714 0.346 RESID 81 (F): C 174.411 174.411 172.501 1.910 RESID 81 (F): CA 57.211 57.211 57.024 0.187 RESID 81 (F): CB 40.620 40.620 41.935 -1.315 RESID 81 (F): H 8.018 8.018 7.496 0.522 RESID 82 (Q): N 126.480 126.480 122.081 4.399 RESID 82 (Q): HA 4.890 4.890 4.730 0.160 RESID 82 (Q): C 172.700 172.700 173.798 -1.098 RESID 82 (Q): CA 54.177 54.177 52.029 2.148 RESID 82 (Q): CB 32.600 32.600 30.485 2.115 RESID 82 (Q): H 9.588 9.588 7.645 1.943 RESID 83 (P): HA 4.373 4.373 4.184 0.189 RESID 83 (P): C 178.163 178.163 176.626 1.537 RESID 83 (P): CA 63.691 63.691 64.716 -1.024 RESID 83 (P): CB 31.865 31.865 32.303 -0.438 RESID 84 (N): N 116.900 116.900 114.236 2.664 RESID 84 (N): HA 4.769 4.769 4.817 -0.048 RESID 84 (N): C 173.332 173.332 173.455 -0.123 RESID 84 (N): CA 52.560 52.560 52.632 -0.072 RESID 84 (N): CB 39.260 39.260 40.240 -0.980 RESID 84 (N): H 8.578 8.578 7.944 0.634 RESID 85 (L): N 124.380 124.380 122.475 1.905 RESID 85 (L): HA 4.046 4.046 4.209 -0.163 RESID 85 (L): C 175.880 175.880 175.699 0.181 RESID 85 (L): CA 55.842 55.842 55.073 0.769 RESID 85 (L): CB 42.300 42.300 42.968 -0.668 RESID 85 (L): H 7.240 7.240 7.624 -0.384 RESID 86 (R): N 128.715 128.715 124.252 4.463 RESID 86 (R): HA 5.794 5.794 5.734 0.060 RESID 86 (R): C 175.554 175.554 175.709 -0.155 RESID 86 (R): CA 54.442 54.442 52.879 1.563 RESID 86 (R): CB 32.873 32.873 33.262 -0.389 RESID 86 (R): H 7.732 7.732 7.780 -0.048 RESID 87 (Y): N 117.420 117.420 117.433 -0.013 RESID 87 (Y): HA 6.765 6.765 5.845 0.920 RESID 87 (Y): C 172.931 172.931 173.601 -0.670 RESID 87 (Y): CA 55.261 55.261 56.252 -0.991 RESID 87 (Y): CB 44.938 44.938 41.584 3.354 RESID 87 (Y): H 8.783 8.783 7.965 0.818 RESID 88 (G): N 107.765 107.765 105.273 2.492 RESID 88 (G): C 172.621 172.621 171.770 0.851 RESID 88 (G): CA 43.861 43.861 43.669 0.192 RESID 88 (G): H 8.905 8.905 8.659 0.246 RESID 89 (V): N 118.180 118.180 118.667 -0.487 RESID 89 (V): HA 5.001 5.001 4.807 0.194 RESID 89 (V): C 172.939 172.939 173.878 -0.939 RESID 89 (V): CA 60.999 60.999 60.774 0.225 RESID 89 (V): CB 36.398 36.398 36.181 0.216 RESID 89 (V): H 7.499 7.499 8.397 -0.898 RESID 90 (I): N 125.000 125.000 125.250 -0.250 RESID 90 (I): HA 4.127 4.127 4.032 0.095 RESID 90 (I): C 173.099 173.099 173.603 -0.504 RESID 90 (I): CA 60.488 60.488 59.921 0.567 RESID 90 (I): CB 40.398 40.398 39.767 0.631 RESID 90 (I): H 8.810 8.810 8.883 -0.073 RESID 91 (A): N 129.036 129.036 129.829 -0.793 RESID 91 (A): HA 5.326 5.326 5.413 -0.087 RESID 91 (A): C 174.000 174.000 175.822 -1.822 RESID 91 (A): CA 49.000 49.000 49.710 -0.710 RESID 91 (A): CB 22.100 22.100 21.143 0.957 RESID 91 (A): H 9.253 9.253 8.869 0.384 RESID 92 (L): HA 4.931 4.931 5.027 -0.096 RESID 92 (L): C 177.366 177.366 176.780 0.586 RESID 92 (L): CA 54.917 54.917 54.271 0.646 RESID 92 (L): CB 43.400 43.400 46.511 -3.111 RESID 93 (G): N 110.663 110.663 107.941 2.722 RESID 93 (G): C 172.029 172.029 171.746 0.283 RESID 93 (G): CA 45.730 45.730 46.027 -0.297 RESID 93 (G): H 8.687 8.687 8.659 0.028 RESID 94 (D): N 119.304 119.304 120.779 -1.475 RESID 94 (D): HA 5.260 5.260 5.588 -0.328 RESID 94 (D): C 176.978 176.978 177.128 -0.150 RESID 94 (D): CA 53.607 53.607 52.674 0.933 RESID 94 (D): CB 43.000 43.000 43.508 -0.508 RESID 94 (D): H 8.129 8.129 8.534 -0.405 RESID 95 (S): N 123.897 123.897 121.660 2.237 RESID 95 (S): HA 3.895 3.895 4.432 -0.537 RESID 95 (S): C 175.243 175.243 175.684 -0.441 RESID 95 (S): CA 60.183 60.183 60.691 -0.508 RESID 95 (S): CB 61.700 61.700 63.198 -1.498 RESID 95 (S): H 8.878 8.878 9.559 -0.681 RESID 96 (S): N 119.248 119.248 116.888 2.360 RESID 96 (S): HA 4.209 4.209 4.219 -0.010 RESID 96 (S): C 173.900 173.900 174.840 -0.940 RESID 96 (S): CA 60.197 60.197 60.224 -0.027 RESID 96 (S): CB 63.000 63.000 63.414 -0.414 RESID 96 (S): H 9.124 9.124 8.550 0.574 RESID 97 (Y): N 120.889 120.889 121.643 -0.754 RESID 97 (Y): HA 4.888 4.888 4.545 0.343 RESID 97 (Y): C 175.972 175.972 176.051 -0.079 RESID 97 (Y): CA 55.750 55.750 58.584 -2.834 RESID 97 (Y): CB 39.820 39.820 39.010 0.810 RESID 97 (Y): H 7.664 7.664 7.808 -0.144 RESID 98 (V): N 116.952 116.952 118.821 -1.869 RESID 98 (V): HA 4.060 4.060 4.112 -0.052 RESID 98 (V): C 175.969 175.969 176.713 -0.744 RESID 98 (V): CA 62.840 62.840 61.867 0.973 RESID 98 (V): CB 32.600 32.600 32.911 -0.311 RESID 98 (V): H 7.970 7.970 8.547 -0.577 RESID 99 (N): N 118.156 118.156 116.083 2.073 RESID 99 (N): HA 4.511 4.511 4.394 0.117 RESID 99 (N): C 174.329 174.329 176.125 -1.796 RESID 99 (N): CA 53.031 53.031 54.391 -1.360 RESID 99 (N): CB 37.238 37.238 36.692 0.546 RESID 99 (N): H 8.296 8.296 8.755 -0.459 RESID 100 (F): N 118.649 118.649 119.039 -0.390 RESID 100 (F): HA 4.415 4.415 3.992 0.423 RESID 100 (F): C 174.400 174.400 175.562 -1.162 RESID 100 (F): CA 58.190 58.190 61.370 -3.180 RESID 100 (F): CB 39.679 39.679 38.147 1.532 RESID 100 (F): H 7.855 7.855 8.506 -0.651 RESID 101 (C): HA 3.585 3.585 4.235 -0.650 RESID 101 (C): CA 62.740 62.740 57.793 4.947 RESID 101 (C): CB 26.000 26.000 27.174 -1.174 RESID 101 (C): H 9.240 9.240 8.063 1.177 RESID 102 (N): HA 4.220 4.220 4.390 -0.170 RESID 102 (N): CA 57.200 57.200 56.730 0.470 RESID 102 (N): CB 38.600 38.600 38.700 -0.100 RESID 102 (N): H 8.300 8.300 8.696 -0.396 RESID 103 (G): C 175.690 175.690 175.719 -0.029 RESID 103 (G): CA 47.350 47.350 47.003 0.347 RESID 104 (G): N 106.150 106.150 109.841 -3.691 RESID 104 (G): C 174.570 174.570 176.219 -1.649 RESID 104 (G): CA 47.350 47.350 46.357 0.993 RESID 104 (G): H 7.108 7.108 7.649 -0.541 RESID 105 (K): N 120.732 120.732 122.310 -1.578 RESID 105 (K): HA 3.937 3.937 3.981 -0.044 RESID 105 (K): C 179.706 179.706 179.180 0.526 RESID 105 (K): CA 60.308 60.308 59.960 0.348 RESID 105 (K): CB 31.797 31.797 32.269 -0.471 RESID 105 (K): H 7.708 7.708 7.812 -0.104 RESID 106 (Q): N 119.087 119.087 118.049 1.038 RESID 106 (Q): HA 4.142 4.142 4.174 -0.032 RESID 106 (Q): C 179.418 179.418 178.420 0.998 RESID 106 (Q): CA 58.875 58.875 58.297 0.578 RESID 106 (Q): CB 28.759 28.759 28.105 0.654 RESID 106 (Q): H 8.738 8.738 8.578 0.160 RESID 107 (F): N 123.088 123.088 120.699 2.389 RESID 107 (F): HA 4.250 4.250 4.373 -0.123 RESID 107 (F): C 178.403 178.403 177.690 0.713 RESID 107 (F): CA 62.185 62.185 61.906 0.279 RESID 107 (F): CB 39.451 39.451 38.990 0.461 RESID 107 (F): H 7.922 7.922 7.976 -0.054 RESID 108 (D): N 117.118 117.118 120.334 -3.216 RESID 108 (D): HA 4.374 4.374 4.473 -0.099 RESID 108 (D): C 176.973 176.973 178.331 -1.358 RESID 108 (D): CA 58.429 58.429 57.771 0.658 RESID 108 (D): CB 44.123 44.123 41.073 3.050 RESID 108 (D): H 8.305 8.305 8.212 0.093 RESID 109 (A): N 118.590 118.590 122.087 -3.497 RESID 109 (A): HA 4.050 4.050 4.061 -0.011 RESID 109 (A): C 180.430 180.430 179.329 1.101 RESID 109 (A): CA 55.196 55.196 55.099 0.097 RESID 109 (A): CB 18.107 18.107 18.627 -0.520 RESID 109 (A): H 8.332 8.332 8.281 0.051 RESID 110 (L): N 120.402 120.402 119.987 0.415 RESID 110 (L): HA 4.085 4.085 3.998 0.087 RESID 110 (L): C 177.801 177.801 178.751 -0.950 RESID 110 (L): CA 57.640 57.640 57.773 -0.133 RESID 110 (L): CB 41.756 41.756 40.720 1.036 RESID 110 (L): H 7.868 7.868 7.954 -0.086 RESID 111 (L): N 116.945 116.945 116.598 0.347 RESID 111 (L): HA 3.718 3.718 4.049 -0.331 RESID 111 (L): C 179.838 179.838 179.715 0.123 RESID 111 (L): CA 57.965 57.965 57.052 0.913 RESID 111 (L): CB 38.860 38.860 41.290 -2.430 RESID 111 (L): H 7.704 7.704 7.180 0.524 RESID 112 (Q): N 118.484 118.484 117.063 1.421 RESID 112 (Q): HA 4.141 4.141 4.136 0.005 RESID 112 (Q): C 181.218 181.218 178.203 3.015 RESID 112 (Q): CA 58.966 58.966 57.751 1.216 RESID 112 (Q): CB 29.260 29.260 28.283 0.977 RESID 112 (Q): H 8.441 8.441 8.106 0.335 RESID 113 (E): N 122.905 122.905 117.120 5.785 RESID 113 (E): HA 4.181 4.181 4.128 0.053 RESID 113 (E): C 178.001 178.001 177.568 0.433 RESID 113 (E): CA 58.985 58.985 57.905 1.080 RESID 113 (E): CB 29.270 29.270 29.411 -0.141 RESID 113 (E): H 8.305 8.305 7.866 0.439 RESID 114 (Q): N 117.332 117.332 118.876 -1.544 RESID 114 (Q): HA 4.595 4.595 4.303 0.292 RESID 114 (Q): C 174.538 174.538 177.047 -2.509 RESID 114 (Q): CA 56.417 56.417 57.731 -1.315 RESID 114 (Q): CB 25.830 25.830 30.505 -4.675 RESID 114 (Q): H 7.520 7.520 7.609 -0.089 RESID 115 (S): N 109.100 109.100 110.184 -1.084 RESID 115 (S): HA 4.200 4.200 4.493 -0.293 RESID 115 (S): C 172.302 172.302 174.094 -1.792 RESID 115 (S): CA 60.400 60.400 58.406 1.994 RESID 115 (S): CB 61.325 61.325 64.653 -3.328 RESID 115 (S): H 7.950 7.950 7.807 0.143 RESID 116 (A): N 121.059 121.059 125.761 -4.702 RESID 116 (A): HA 4.794 4.794 4.254 0.540 RESID 116 (A): C 176.774 176.774 176.314 0.460 RESID 116 (A): CA 51.690 51.690 52.717 -1.027 RESID 116 (A): CB 21.365 21.365 20.469 0.896 RESID 116 (A): H 7.813 7.813 7.602 0.211 RESID 117 (Q): N 118.000 118.000 118.919 -0.919 RESID 117 (Q): HA 4.618 4.618 4.743 -0.125 RESID 117 (Q): C 173.769 173.769 174.871 -1.102 RESID 117 (Q): CA 54.556 54.556 54.710 -0.154 RESID 117 (Q): CB 30.735 30.735 31.999 -1.264 RESID 117 (Q): H 8.591 8.591 8.392 0.199 RESID 118 (R): N 127.947 127.947 124.927 3.020 RESID 118 (R): HA 3.308 3.308 3.219 0.089 RESID 118 (R): C 176.758 176.758 175.308 1.450 RESID 118 (R): CA 56.186 56.186 56.243 -0.057 RESID 118 (R): CB 30.310 30.310 31.224 -0.914 RESID 118 (R): H 8.659 8.659 8.787 -0.128 RESID 119 (V): N 131.939 131.939 123.101 8.838 RESID 119 (V): HA 4.113 4.113 4.315 -0.202 RESID 119 (V): C 176.775 176.775 176.503 0.272 RESID 119 (V): CA 62.174 62.174 61.775 0.399 RESID 119 (V): CB 32.394 32.394 32.679 -0.285 RESID 119 (V): H 9.520 9.520 8.233 1.287 RESID 120 (G): N 116.074 116.074 116.646 -0.572 RESID 120 (G): C 172.757 172.757 173.567 -0.810 RESID 120 (G): CA 43.898 43.898 45.641 -1.743 RESID 120 (G): H 8.755 8.755 8.467 0.288 RESID 121 (E): N 118.754 118.754 121.200 -2.446 RESID 121 (E): HA 4.666 4.666 4.843 -0.177 RESID 121 (E): C 177.419 177.419 176.840 0.579 RESID 121 (E): CA 54.491 54.491 54.803 -0.312 RESID 121 (E): CB 31.498 31.498 31.359 0.139 RESID 121 (E): H 8.594 8.594 8.472 0.122 RESID 122 (M): N 122.642 122.642 121.755 0.887 RESID 122 (M): HA 4.415 4.415 4.969 -0.554 RESID 122 (M): C 175.351 175.351 175.000 0.351 RESID 122 (M): CA 57.024 57.024 54.980 2.044 RESID 122 (M): CB 34.210 34.210 33.356 0.854 RESID 122 (M): H 8.892 8.892 8.593 0.299 RESID 123 (L): N 129.535 129.535 122.111 7.424 RESID 123 (L): HA 4.350 4.350 4.450 -0.100 RESID 123 (L): C 173.124 173.124 174.340 -1.216 RESID 123 (L): CA 53.739 53.739 53.222 0.517 RESID 123 (L): CB 41.078 41.078 42.517 -1.439 RESID 123 (L): H 7.868 7.868 7.438 0.430 RESID 124 (L): N 127.120 127.120 125.890 1.230 RESID 124 (L): HA 5.055 5.055 4.809 0.246 RESID 124 (L): C 176.379 176.379 176.161 0.218 RESID 124 (L): CA 53.550 53.550 53.143 0.407 RESID 124 (L): CB 41.378 41.378 43.115 -1.737 RESID 124 (L): H 8.346 8.346 8.226 0.120 RESID 125 (I): N 124.337 124.337 124.615 -0.278 RESID 125 (I): HA 4.180 4.180 4.244 -0.064 RESID 125 (I): C 174.303 174.303 174.727 -0.424 RESID 125 (I): CA 61.100 61.100 60.746 0.354 RESID 125 (I): CB 39.943 39.943 40.864 -0.921 RESID 125 (I): H 8.974 8.974 8.324 0.650 RESID 126 (D): N 127.113 127.113 127.912 -0.799 RESID 126 (D): HA 5.115 5.115 5.440 -0.325 RESID 126 (D): C 176.766 176.766 176.363 0.403 RESID 126 (D): CA 51.847 51.847 52.408 -0.561 RESID 126 (D): CB 41.100 41.100 41.864 -0.764 RESID 126 (D): H 9.397 9.397 8.826 0.571 RESID 127 (A): N 131.178 131.178 131.485 -0.307 RESID 127 (A): HA 4.316 4.316 4.610 -0.294 RESID 127 (A): C 178.530 178.530 178.914 -0.384 RESID 127 (A): CA 53.847 53.847 53.913 -0.066 RESID 127 (A): CB 18.792 18.792 19.134 -0.342 RESID 127 (A): H 9.696 9.696 9.177 0.519 RESID 128 (S): N 112.064 112.064 113.168 -1.104 RESID 128 (S): HA 4.224 4.224 4.221 0.003 RESID 128 (S): C 175.000 175.000 175.608 -0.608 RESID 128 (S): CA 61.246 61.246 60.641 0.605 RESID 128 (S): CB 63.310 63.310 63.481 -0.171 RESID 128 (S): H 8.373 8.373 8.422 -0.049 RESID 129 (E): N 119.468 119.468 118.722 0.746 RESID 129 (E): HA 4.400 4.400 4.424 -0.024 RESID 129 (E): C 175.947 175.947 176.070 -0.123 RESID 129 (E): CA 56.415 56.415 56.874 -0.459 RESID 129 (E): CB 31.730 31.730 31.707 0.022 RESID 129 (E): H 7.267 7.267 7.584 -0.317 RESID 130 (N): N 115.968 115.968 118.017 -2.049 RESID 130 (N): HA 5.166 5.166 5.125 0.041 RESID 130 (N): C 172.000 172.000 173.923 -1.923 RESID 130 (N): CA 50.223 50.223 50.827 -0.604 RESID 130 (N): CB 39.666 39.666 39.889 -0.223 RESID 130 (N): H 8.072 8.072 8.230 -0.158 RESID 131 (P): HA 4.550 4.550 4.527 0.023 RESID 131 (P): C 176.400 176.400 176.195 0.205 RESID 131 (P): CA 63.500 63.500 63.297 0.203 RESID 131 (P): CB 32.300 32.300 32.105 0.195 RESID 132 (E): N 119.000 119.000 119.398 -0.398 RESID 132 (E): HA 5.020 5.020 4.893 0.127 RESID 132 (E): C 174.200 174.200 175.296 -1.096 RESID 132 (E): CA 53.000 53.000 53.397 -0.397 RESID 132 (E): CB 29.700 29.700 28.877 0.823 RESID 132 (E): H 7.690 7.690 8.338 -0.648 RESID 133 (P): HA 4.000 4.000 4.249 -0.249 RESID 133 (P): C 177.391 177.391 178.089 -0.698 RESID 133 (P): CA 65.469 65.469 65.279 0.190 RESID 133 (P): CB 32.145 32.145 32.026 0.118 RESID 134 (E): N 122.846 122.846 118.124 4.722 RESID 134 (E): HA 5.220 5.220 4.205 1.015 RESID 134 (E): C 178.385 178.385 178.640 -0.255 RESID 134 (E): CA 57.592 57.592 59.502 -1.910 RESID 134 (E): CB 26.590 26.590 28.121 -1.531 RESID 134 (E): H 10.707 10.707 8.977 1.730 RESID 135 (T): N 113.016 113.016 110.070 2.946 RESID 135 (T): HA 4.182 4.182 4.231 -0.049 RESID 135 (T): C 176.460 176.460 175.941 0.519 RESID 135 (T): CA 64.752 64.752 64.828 -0.076 RESID 135 (T): CB 69.248 69.248 68.901 0.347 RESID 135 (T): H 8.168 8.168 7.876 0.292 RESID 136 (E): N 118.978 118.978 121.495 -2.517 RESID 136 (E): HA 4.564 4.564 4.523 0.041 RESID 136 (E): C 178.370 178.370 178.622 -0.252 RESID 136 (E): CA 56.913 56.913 57.901 -0.988 RESID 136 (E): CB 32.100 32.100 30.936 1.164 RESID 136 (E): H 7.680 7.680 7.672 0.008 RESID 137 (S): N 116.501 116.501 116.203 0.298 RESID 137 (S): HA 4.033 4.033 4.199 -0.166 RESID 137 (S): C 175.670 175.670 176.637 -0.967 RESID 137 (S): CA 62.330 62.330 62.171 0.159 RESID 137 (S): CB 61.380 61.380 63.002 -1.622 RESID 137 (S): H 8.824 8.824 8.474 0.350 RESID 138 (N): N 123.517 123.517 121.245 2.272 RESID 138 (N): HA 4.591 4.591 4.739 -0.148 RESID 138 (N): C 175.700 175.700 175.386 0.314 RESID 138 (N): CA 57.486 57.486 57.724 -0.238 RESID 138 (N): CB 34.253 34.253 37.064 -2.811 RESID 138 (N): H 8.564 8.564 8.332 0.232 RESID 139 (P): HA 4.455 4.455 4.323 0.132 RESID 139 (P): C 180.033 180.033 178.345 1.688 RESID 139 (P): CA 65.610 65.610 65.225 0.385 RESID 139 (P): CB 30.536 30.536 31.315 -0.779 RESID 140 (W): N 119.700 119.700 121.761 -2.061 RESID 140 (W): HA 4.333 4.333 4.409 -0.076 RESID 140 (W): C 179.195 179.195 178.022 1.173 RESID 140 (W): CA 62.180 62.180 61.771 0.409 RESID 140 (W): CB 30.751 30.751 29.580 1.171 RESID 140 (W): H 7.057 7.057 7.708 -0.651 RESID 141 (V): N 122.879 122.879 119.416 3.463 RESID 141 (V): HA 3.736 3.736 3.700 0.036 RESID 141 (V): C 177.416 177.416 178.568 -1.152 RESID 141 (V): CA 66.716 66.716 67.115 -0.398 RESID 141 (V): CB 31.432 31.432 31.594 -0.162 RESID 141 (V): H 9.629 9.629 8.805 0.825 RESID 142 (E): N 119.965 119.965 118.930 1.035 RESID 142 (E): HA 3.732 3.732 4.056 -0.324 RESID 142 (E): C 178.800 178.800 178.570 0.230 RESID 142 (E): CA 59.332 59.332 58.890 0.442 RESID 142 (E): CB 29.560 29.560 29.372 0.188 RESID 142 (E): H 8.551 8.551 8.168 0.383 RESID 143 (Q): N 115.364 115.364 118.444 -3.080 RESID 143 (Q): HA 4.290 4.290 4.145 0.145 RESID 143 (Q): C 177.840 177.840 178.212 -0.372 RESID 143 (Q): CA 59.363 59.363 57.880 1.483 RESID 143 (Q): CB 29.362 29.362 28.936 0.426 RESID 143 (Q): H 7.380 7.380 7.843 -0.463 RESID 144 (W): N 126.680 126.680 122.944 3.736 RESID 144 (W): HA 3.334 3.334 3.942 -0.608 RESID 144 (W): C 178.200 178.200 178.354 -0.154 RESID 144 (W): CA 62.960 62.960 60.474 2.486 RESID 144 (W): CB 28.525 28.525 28.293 0.232 RESID 144 (W): H 9.215 9.215 8.617 0.598 RESID 145 (G): N 100.130 100.130 105.570 -5.440 RESID 145 (G): C 177.391 177.391 175.507 1.884 RESID 145 (G): CA 46.760 46.760 47.301 -0.541 RESID 145 (G): H 8.834 8.834 8.607 0.227 RESID 146 (T): N 110.831 110.831 113.968 -3.137 RESID 146 (T): HA 4.319 4.319 4.075 0.244 RESID 146 (T): C 175.574 175.574 175.457 0.117 RESID 146 (T): CA 63.260 63.260 64.272 -1.012 RESID 146 (T): CB 69.660 69.660 68.679 0.981 RESID 146 (T): H 7.594 7.594 7.709 -0.115 RESID 147 (L): N 120.678 120.678 119.849 0.829 RESID 147 (L): HA 4.058 4.058 4.148 -0.090 RESID 147 (L): C 177.176 177.176 177.117 0.059 RESID 147 (L): CA 54.314 54.314 55.627 -1.313 RESID 147 (L): CB 41.228 41.228 41.436 -0.208 RESID 147 (L): H 7.458 7.458 7.453 0.005 RESID 148 (L): N 117.062 117.062 118.811 -1.749 RESID 148 (L): HA 3.718 3.718 3.816 -0.098 RESID 148 (L): C 175.570 175.570 176.755 -1.185 RESID 148 (L): CA 53.951 53.951 53.972 -0.021 RESID 148 (L): CB 39.600 39.600 40.949 -1.349 RESID 148 (L): H 6.482 6.482 7.078 -0.596 N HA C CA CB H RESID 3 (E): 0.557 -0.233 -1.153 0.374 -0.398 -0.114 RESID 4 (I): -4.469 0.360 0.645 -0.268 2.869 -0.363 RESID 5 (G): 4.846 ----- -1.435 0.622 ----- 0.393 RESID 6 (I): 1.152 0.241 -0.481 -0.584 -1.734 -0.020 RESID 7 (F): -0.034 -0.364 -0.148 1.723 1.227 -0.444 RESID 8 (V): ----- 0.056 -0.684 1.041 0.640 ----- RESID 9 (G): -2.240 ----- 0.422 -0.079 ----- 0.619 RESID 12 (Y): ----- 0.560 1.051 -1.453 2.361 ----- RESID 13 (G): 5.959 ----- 1.175 0.842 ----- 0.217 RESID 17 (L): ----- 0.076 0.591 0.669 0.008 ----- RESID 18 (V): -0.590 -0.272 0.446 0.859 0.878 0.006 RESID 19 (A): 0.660 -0.185 -1.362 0.124 1.798 0.130 RESID 20 (E): 0.770 0.006 1.714 0.583 -0.051 0.802 RESID 21 (E): 1.575 -0.023 0.632 0.133 0.319 0.490 RESID 22 (A): -1.348 -0.003 -0.548 -1.059 -0.395 -0.454 RESID 23 (E): -0.640 -0.626 0.073 0.621 -0.569 0.370 RESID 24 (A): 0.138 -0.060 1.051 0.424 -0.562 -0.485 RESID 25 (I): 1.070 -0.031 0.557 -0.924 0.851 -0.795 RESID 26 (L): -1.507 0.022 0.059 -0.510 -0.331 0.284 RESID 27 (T): 2.306 0.183 2.589 -0.384 -0.249 0.078 RESID 28 (A): 3.512 0.042 -0.033 0.641 -0.608 -0.044 RESID 29 (Q): -1.289 0.068 -0.512 -0.691 -0.118 -0.873 RESID 30 (G): 1.867 ----- 0.663 -0.061 ----- 0.271 RESID 31 (H): 0.743 0.219 0.589 0.365 0.601 -0.504 RESID 32 (K): 0.796 0.158 -0.122 0.502 0.791 -0.032 RESID 33 (A): 0.317 0.315 -0.666 -0.538 0.848 0.653 RESID 34 (T): 0.371 -0.196 -1.247 0.359 -0.191 -1.191 RESID 35 (V): 1.407 -0.596 0.764 2.107 -0.954 0.165 RESID 36 (F): 1.643 -0.141 -0.021 1.117 -2.557 0.198 RESID 37 (E): 2.574 -0.113 0.216 0.387 0.108 -0.090 RESID 38 (D): -1.470 0.453 -0.573 0.229 0.154 0.867 RESID 39 (P): ----- 0.176 -0.060 -0.354 1.400 ----- RESID 40 (E): -1.389 0.258 -0.834 -1.435 2.227 0.765 RESID 41 (L): -1.416 -0.327 1.148 0.858 0.153 0.343 RESID 42 (S): -3.927 -0.295 1.284 0.892 -0.649 -0.140 RESID 43 (D): -0.901 -0.296 -0.086 1.229 1.631 -0.329 RESID 44 (W): -2.824 -0.272 -0.331 0.195 0.387 0.108 RESID 45 (L): -6.922 0.120 0.652 -0.721 -0.269 -0.931 RESID 46 (P): ----- 0.156 -0.574 0.495 0.412 ----- RESID 47 (Y): -2.155 -0.501 -2.357 1.767 0.698 0.026 RESID 48 (Q): -3.764 -0.092 -1.759 0.121 2.247 -0.165 RESID 49 (D): 0.491 0.018 0.200 -1.849 -1.173 -0.670 RESID 50 (K): 5.264 -0.119 -2.653 -0.780 -1.281 0.459 RESID 51 (Y): 3.022 0.328 -0.119 -0.061 -0.029 -0.853 RESID 52 (V): -2.390 0.522 -0.045 -1.671 1.153 0.327 RESID 53 (L): -0.152 -0.336 0.502 -0.904 -1.403 0.090 RESID 54 (V): 1.966 -0.169 -0.431 0.701 -0.207 -0.303 RESID 55 (V): -0.662 0.140 0.370 -1.032 -0.588 -0.346 RESID 56 (T): -4.891 0.644 0.069 -1.577 0.211 -0.162 RESID 57 (S): ----- 0.240 ----- 0.547 -1.063 -0.328 RESID 58 (T): ----- ----- ----- ----- ----- -0.818 RESID 59 (T): ----- 0.867 ----- -3.094 4.134 1.509 RESID 60 (G): ----- ----- ----- 1.999 ----- ----- RESID 61 (Q): ----- 0.508 -0.014 -1.473 2.705 ----- RESID 62 (G): 4.753 ----- -0.604 0.957 ----- -0.518 RESID 63 (D): -1.967 0.067 ----- 0.045 0.530 -0.668 RESID 64 (L): ----- -0.074 ----- 1.347 -1.270 0.420 RESID 65 (P): ----- -0.178 ----- 0.115 -0.189 ----- RESID 66 (D): -0.003 -0.064 ----- 1.316 -0.066 -0.080 RESID 67 (S): ----- 0.093 0.594 -0.067 -0.000 ----- RESID 68 (I): 0.576 0.689 -1.992 0.021 3.706 0.178 RESID 69 (V): 2.162 0.018 -0.551 -0.624 1.404 -0.717 RESID 70 (P): ----- -0.052 2.047 0.421 -0.577 ----- RESID 71 (L): -0.363 -0.166 -1.886 0.412 -0.283 0.359 RESID 72 (F): -0.105 -0.180 -1.090 0.111 0.888 -0.833 RESID 73 (Q): -0.692 -0.201 -0.645 -0.784 -0.307 0.485 RESID 74 (G): -1.431 ----- -0.236 0.351 ----- -0.114 RESID 75 (I): 0.928 -0.272 1.541 0.416 0.571 0.078 RESID 76 (K): 0.867 -0.441 -0.333 0.445 0.455 0.264 RESID 77 (D): -2.797 -0.061 0.607 0.115 -0.611 0.203 RESID 78 (S): -3.442 0.332 -0.350 -0.383 0.699 0.279 RESID 79 (L): -0.361 0.434 -2.547 -2.443 -3.006 -0.578 RESID 80 (G): 2.118 ----- 0.079 -0.192 ----- -0.595 RESID 81 (F): 1.619 0.346 1.910 0.187 -1.315 0.522 RESID 82 (Q): 4.399 0.160 -1.098 2.148 2.115 1.943 RESID 83 (P): ----- 0.189 1.537 -1.024 -0.438 ----- RESID 84 (N): 2.664 -0.048 -0.123 -0.072 -0.980 0.634 RESID 85 (L): 1.905 -0.163 0.181 0.769 -0.668 -0.384 RESID 86 (R): 4.463 0.060 -0.155 1.563 -0.389 -0.048 RESID 87 (Y): -0.013 0.920 -0.670 -0.991 3.354 0.818 RESID 88 (G): 2.492 ----- 0.851 0.192 ----- 0.246 RESID 89 (V): -0.487 0.194 -0.939 0.225 0.216 -0.898 RESID 90 (I): -0.250 0.095 -0.504 0.567 0.631 -0.073 RESID 91 (A): -0.793 -0.087 -1.822 -0.710 0.957 0.384 RESID 92 (L): ----- -0.096 0.586 0.646 -3.111 ----- RESID 93 (G): 2.722 ----- 0.283 -0.297 ----- 0.028 RESID 94 (D): -1.475 -0.328 -0.150 0.933 -0.508 -0.405 RESID 95 (S): 2.237 -0.537 -0.441 -0.508 -1.498 -0.681 RESID 96 (S): 2.360 -0.010 -0.940 -0.027 -0.414 0.574 RESID 97 (Y): -0.754 0.343 -0.079 -2.834 0.810 -0.144 RESID 98 (V): -1.869 -0.052 -0.744 0.973 -0.311 -0.577 RESID 99 (N): 2.073 0.117 -1.796 -1.360 0.546 -0.459 RESID 100 (F): -0.390 0.423 -1.162 -3.180 1.532 -0.651 RESID 101 (C): ----- -0.650 ----- 4.947 -1.174 1.177 RESID 102 (N): ----- -0.170 ----- 0.470 -0.100 -0.396 RESID 103 (G): ----- ----- -0.029 0.347 ----- ----- RESID 104 (G): -3.691 ----- -1.649 0.993 ----- -0.541 RESID 105 (K): -1.578 -0.044 0.526 0.348 -0.471 -0.104 RESID 106 (Q): 1.038 -0.032 0.998 0.578 0.654 0.160 RESID 107 (F): 2.389 -0.123 0.713 0.279 0.461 -0.054 RESID 108 (D): -3.216 -0.099 -1.358 0.658 3.050 0.093 RESID 109 (A): -3.497 -0.011 1.101 0.097 -0.520 0.051 RESID 110 (L): 0.415 0.087 -0.950 -0.133 1.036 -0.086 RESID 111 (L): 0.347 -0.331 0.123 0.913 -2.430 0.524 RESID 112 (Q): 1.421 0.005 3.015 1.216 0.977 0.335 RESID 113 (E): 5.785 0.053 0.433 1.080 -0.141 0.439 RESID 114 (Q): -1.544 0.292 -2.509 -1.315 -4.675 -0.089 RESID 115 (S): -1.084 -0.293 -1.792 1.994 -3.328 0.143 RESID 116 (A): -4.702 0.540 0.460 -1.027 0.896 0.211 RESID 117 (Q): -0.919 -0.125 -1.102 -0.154 -1.264 0.199 RESID 118 (R): 3.020 0.089 1.450 -0.057 -0.914 -0.128 RESID 119 (V): 8.838 -0.202 0.272 0.399 -0.285 1.287 RESID 120 (G): -0.572 ----- -0.810 -1.743 ----- 0.288 RESID 121 (E): -2.446 -0.177 0.579 -0.312 0.139 0.122 RESID 122 (M): 0.887 -0.554 0.351 2.044 0.854 0.299 RESID 123 (L): 7.424 -0.100 -1.216 0.517 -1.439 0.430 RESID 124 (L): 1.230 0.246 0.218 0.407 -1.737 0.120 RESID 125 (I): -0.278 -0.064 -0.424 0.354 -0.921 0.650 RESID 126 (D): -0.799 -0.325 0.403 -0.561 -0.764 0.571 RESID 127 (A): -0.307 -0.294 -0.384 -0.066 -0.342 0.519 RESID 128 (S): -1.104 0.003 -0.608 0.605 -0.171 -0.049 RESID 129 (E): 0.746 -0.024 -0.123 -0.459 0.022 -0.317 RESID 130 (N): -2.049 0.041 -1.923 -0.604 -0.223 -0.158 RESID 131 (P): ----- 0.023 0.205 0.203 0.195 ----- RESID 132 (E): -0.398 0.127 -1.096 -0.397 0.823 -0.648 RESID 133 (P): ----- -0.249 -0.698 0.190 0.118 ----- RESID 134 (E): 4.722 1.015 -0.255 -1.910 -1.531 1.730 RESID 135 (T): 2.946 -0.049 0.519 -0.076 0.347 0.292 RESID 136 (E): -2.517 0.041 -0.252 -0.988 1.164 0.008 RESID 137 (S): 0.298 -0.166 -0.967 0.159 -1.622 0.350 RESID 138 (N): 2.272 -0.148 0.314 -0.238 -2.811 0.232 RESID 139 (P): ----- 0.132 1.688 0.385 -0.779 ----- RESID 140 (W): -2.061 -0.076 1.173 0.409 1.171 -0.651 RESID 141 (V): 3.463 0.036 -1.152 -0.398 -0.162 0.825 RESID 142 (E): 1.035 -0.324 0.230 0.442 0.188 0.383 RESID 143 (Q): -3.080 0.145 -0.372 1.483 0.426 -0.463 RESID 144 (W): 3.736 -0.608 -0.154 2.486 0.232 0.598 RESID 145 (G): -5.440 ----- 1.884 -0.541 ----- 0.227 RESID 146 (T): -3.137 0.244 0.117 -1.012 0.981 -0.115 RESID 147 (L): 0.829 -0.090 0.059 -1.313 -0.208 0.005 RESID 148 (L): -1.749 -0.098 -1.185 -0.021 -1.349 -0.596 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 119 Average Difference: -0.217 +/- 2.658 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 154 Average Difference: -0.019 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 132 Average Difference: 0.138 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 141 Average Difference: -0.071 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 127 Average Difference: -0.024 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 125 Average Difference: -0.045 +/- 0.543 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.733 -0.504 RESID 2 (A): C 173.315 173.315 175.688 -2.373 RESID 2 (A): CA 51.580 51.580 50.935 0.645 RESID 2 (A): CB 20.223 20.223 20.769 -0.546 RESID 3 (E): N 121.874 121.874 120.676 1.198 RESID 3 (E): HA 5.274 5.274 5.561 -0.287 RESID 3 (E): C 174.545 174.545 175.463 -0.918 RESID 3 (E): CA 55.850 55.850 55.108 0.742 RESID 3 (E): CB 31.720 31.720 32.136 -0.416 RESID 3 (E): H 8.696 8.696 8.954 -0.258 RESID 4 (I): N 120.672 120.672 125.219 -4.547 RESID 4 (I): HA 5.109 5.109 4.787 0.322 RESID 4 (I): C 175.463 175.463 174.739 0.724 RESID 4 (I): CA 59.833 59.833 60.113 -0.280 RESID 4 (I): CB 43.670 43.670 41.150 2.520 RESID 4 (I): H 8.860 8.860 9.162 -0.302 RESID 5 (G): N 119.310 119.310 114.274 5.036 RESID 5 (G): C 171.260 171.260 172.716 -1.456 RESID 5 (G): CA 43.820 43.820 43.185 0.635 RESID 5 (G): H 8.469 8.469 8.147 0.322 RESID 6 (I): N 126.915 126.915 125.634 1.281 RESID 6 (I): HA 5.190 5.190 5.035 0.155 RESID 6 (I): C 173.901 173.901 174.428 -0.527 RESID 6 (I): CA 60.000 60.000 60.575 -0.575 RESID 6 (I): CB 38.000 38.000 40.082 -2.082 RESID 6 (I): H 9.056 9.056 9.103 -0.047 RESID 7 (F): N 127.354 127.354 127.035 0.319 RESID 7 (F): HA 4.512 4.512 4.904 -0.392 RESID 7 (F): C 174.230 174.230 174.242 -0.012 RESID 7 (F): CA 58.410 58.410 56.623 1.787 RESID 7 (F): CB 41.728 41.728 40.767 0.961 RESID 7 (F): H 8.960 8.960 9.403 -0.443 RESID 8 (V): HA 5.060 5.060 4.996 0.064 RESID 8 (V): C 175.450 175.450 176.071 -0.621 RESID 8 (V): CA 61.200 61.200 60.242 0.958 RESID 8 (V): CB 34.437 34.437 33.760 0.677 RESID 9 (G): N 115.000 115.000 117.372 -2.372 RESID 9 (G): C 173.150 173.150 172.817 0.333 RESID 9 (G): CA 45.000 45.000 45.252 -0.252 RESID 9 (G): H 9.393 9.393 8.733 0.660 RESID 12 (Y): HA 4.695 4.695 4.357 0.338 RESID 12 (Y): C 176.560 176.560 175.941 0.619 RESID 12 (Y): CA 57.750 57.750 59.605 -1.855 RESID 12 (Y): CB 38.000 38.000 38.694 -0.694 RESID 13 (G): N 109.870 109.870 113.835 -3.965 RESID 13 (G): C 175.930 175.930 173.433 2.497 RESID 13 (G): CA 46.000 46.000 44.197 1.803 RESID 13 (G): H 8.500 8.500 7.071 1.429 RESID 17 (L): HA 4.230 4.230 4.581 -0.351 RESID 17 (L): C 179.210 179.210 176.874 2.336 RESID 17 (L): CA 58.400 58.400 56.440 1.960 RESID 17 (L): CB 41.300 41.300 43.436 -2.136 RESID 18 (V): N 117.231 117.231 121.475 -4.244 RESID 18 (V): HA 3.323 3.323 3.605 -0.282 RESID 18 (V): C 178.460 178.460 177.580 0.880 RESID 18 (V): CA 66.866 66.866 66.347 0.519 RESID 18 (V): CB 31.460 31.460 30.941 0.519 RESID 18 (V): H 7.645 7.645 7.743 -0.098 RESID 19 (A): N 121.820 121.820 121.147 0.673 RESID 19 (A): HA 3.816 3.816 3.911 -0.095 RESID 19 (A): C 178.180 178.180 179.340 -1.160 RESID 19 (A): CA 55.576 55.576 55.192 0.384 RESID 19 (A): CB 20.000 20.000 18.128 1.873 RESID 19 (A): H 8.010 8.010 8.666 -0.656 RESID 20 (E): N 118.960 118.960 118.027 0.933 RESID 20 (E): HA 4.016 4.016 3.998 0.018 RESID 20 (E): C 180.950 180.950 179.255 1.695 RESID 20 (E): CA 59.666 59.666 59.158 0.508 RESID 20 (E): CB 29.300 29.300 29.431 -0.131 RESID 20 (E): H 8.700 8.700 8.049 0.651 RESID 21 (E): N 121.371 121.371 119.693 1.678 RESID 21 (E): HA 4.044 4.044 4.055 -0.011 RESID 21 (E): C 179.419 179.419 178.811 0.608 RESID 21 (E): CA 59.310 59.310 59.235 0.075 RESID 21 (E): CB 29.561 29.561 29.249 0.312 RESID 21 (E): H 8.632 8.632 7.766 0.866 RESID 22 (A): N 121.329 121.329 122.483 -1.154 RESID 22 (A): HA 4.058 4.058 4.067 -0.009 RESID 22 (A): C 178.823 178.823 179.354 -0.531 RESID 22 (A): CA 54.677 54.677 55.660 -0.983 RESID 22 (A): CB 17.643 17.643 18.070 -0.427 RESID 22 (A): H 8.182 8.182 8.633 -0.451 RESID 23 (E): N 119.035 119.035 119.788 -0.753 RESID 23 (E): HA 3.404 3.404 4.027 -0.623 RESID 23 (E): C 178.375 178.375 178.278 0.097 RESID 23 (E): CA 60.308 60.308 59.730 0.578 RESID 23 (E): CB 28.930 28.930 29.479 -0.548 RESID 23 (E): H 8.387 8.387 8.070 0.317 RESID 24 (A): N 122.207 122.207 121.948 0.259 RESID 24 (A): HA 4.030 4.030 4.094 -0.064 RESID 24 (A): C 181.132 181.132 180.047 1.085 RESID 24 (A): CA 55.487 55.487 55.068 0.419 RESID 24 (A): CB 18.000 18.000 18.543 -0.543 RESID 24 (A): H 7.535 7.535 7.797 -0.262 RESID 25 (I): N 121.059 121.059 120.091 0.968 RESID 25 (I): HA 3.664 3.664 3.718 -0.054 RESID 25 (I): C 178.419 178.419 177.866 0.553 RESID 25 (I): CA 65.108 65.108 65.957 -0.849 RESID 25 (I): CB 38.963 38.963 38.144 0.819 RESID 25 (I): H 7.800 7.800 8.506 -0.706 RESID 26 (L): N 119.307 119.307 120.851 -1.544 RESID 26 (L): HA 4.176 4.176 4.115 0.061 RESID 26 (L): C 179.863 179.863 179.702 0.161 RESID 26 (L): CA 57.946 57.946 58.475 -0.529 RESID 26 (L): CB 41.140 41.140 41.269 -0.129 RESID 26 (L): H 8.509 8.509 8.401 0.108 RESID 27 (T): N 117.830 117.830 115.654 2.176 RESID 27 (T): HA 4.524 4.524 4.333 0.191 RESID 27 (T): C 179.027 179.027 176.150 2.877 RESID 27 (T): CA 66.000 66.000 66.487 -0.487 RESID 27 (T): CB 68.600 68.600 68.523 0.076 RESID 27 (T): H 8.796 8.796 8.611 0.185 RESID 28 (A): N 126.313 126.313 122.222 4.091 RESID 28 (A): HA 4.205 4.205 4.164 0.041 RESID 28 (A): C 179.360 179.360 179.613 -0.253 RESID 28 (A): CA 55.000 55.000 54.232 0.768 RESID 28 (A): CB 17.650 17.650 18.238 -0.588 RESID 28 (A): H 7.832 7.832 7.755 0.077 RESID 29 (Q): N 115.527 115.527 116.563 -1.036 RESID 29 (Q): HA 4.127 4.127 4.137 -0.010 RESID 29 (Q): C 176.547 176.547 177.061 -0.514 RESID 29 (Q): CA 56.563 56.563 57.027 -0.464 RESID 29 (Q): CB 29.410 29.410 29.586 -0.176 RESID 29 (Q): H 7.353 7.353 8.346 -0.993 RESID 30 (G): N 105.961 105.961 103.783 2.178 RESID 30 (G): C 174.785 174.785 173.977 0.808 RESID 30 (G): CA 44.500 44.500 44.684 -0.184 RESID 30 (G): H 7.923 7.923 7.656 0.267 RESID 31 (H): N 119.471 119.471 119.371 0.100 RESID 31 (H): HA 4.835 4.835 4.693 0.142 RESID 31 (H): C 174.665 174.665 174.056 0.609 RESID 31 (H): CA 55.842 55.842 55.310 0.532 RESID 31 (H): CB 32.000 32.000 31.638 0.362 RESID 31 (H): H 7.558 7.558 8.076 -0.518 RESID 32 (K): N 121.854 121.854 121.257 0.597 RESID 32 (K): HA 4.723 4.723 4.607 0.116 RESID 32 (K): C 174.466 174.466 174.534 -0.068 RESID 32 (K): CA 54.865 54.865 54.408 0.457 RESID 32 (K): CB 32.960 32.960 32.290 0.670 RESID 32 (K): H 8.665 8.665 8.917 -0.252 RESID 33 (A): N 130.188 130.188 129.486 0.702 RESID 33 (A): HA 5.818 5.818 5.544 0.274 RESID 33 (A): C 175.567 175.567 176.312 -0.745 RESID 33 (A): CA 49.976 49.976 50.389 -0.413 RESID 33 (A): CB 22.297 22.297 21.285 1.012 RESID 33 (A): H 8.837 8.837 8.234 0.603 RESID 34 (T): N 117.164 117.164 116.707 0.457 RESID 34 (T): HA 4.359 4.359 4.516 -0.157 RESID 34 (T): C 171.315 171.315 172.576 -1.261 RESID 34 (T): CA 61.840 61.840 61.029 0.811 RESID 34 (T): CB 71.800 71.800 71.600 0.201 RESID 34 (T): H 7.826 7.826 8.960 -1.134 RESID 35 (V): N 126.650 126.650 125.373 1.277 RESID 35 (V): HA 4.183 4.183 4.618 -0.435 RESID 35 (V): C 174.675 174.675 174.043 0.632 RESID 35 (V): CA 61.928 61.928 60.206 1.722 RESID 35 (V): CB 32.650 32.650 33.201 -0.551 RESID 35 (V): H 8.496 8.496 8.387 0.109 RESID 36 (F): N 127.630 127.630 127.497 0.133 RESID 36 (F): HA 4.551 4.551 4.767 -0.216 RESID 36 (F): C 174.347 174.347 174.495 -0.148 RESID 36 (F): CA 57.482 57.482 56.705 0.777 RESID 36 (F): CB 40.165 40.165 42.429 -2.264 RESID 36 (F): H 9.164 9.164 9.075 0.089 RESID 37 (E): N 123.516 123.516 121.287 2.229 RESID 37 (E): HA 4.470 4.470 4.551 -0.081 RESID 37 (E): C 175.954 175.954 175.622 0.332 RESID 37 (E): CA 55.719 55.719 55.461 0.258 RESID 37 (E): CB 31.460 31.460 32.025 -0.565 RESID 37 (E): H 8.455 8.455 8.552 -0.097 RESID 38 (D): N 120.395 120.395 122.083 -1.688 RESID 38 (D): HA 4.833 4.833 4.475 0.358 RESID 38 (D): C 173.920 173.920 174.724 -0.804 RESID 38 (D): CA 54.477 54.477 54.269 0.208 RESID 38 (D): CB 40.604 40.604 40.586 0.018 RESID 38 (D): H 9.602 9.602 8.759 0.843 RESID 39 (P): HA 4.680 4.680 4.635 0.045 RESID 39 (P): C 176.274 176.274 176.508 -0.234 RESID 39 (P): CA 62.984 62.984 63.485 -0.501 RESID 39 (P): CB 34.400 34.400 33.233 1.167 RESID 40 (E): N 119.026 119.026 121.297 -2.271 RESID 40 (E): HA 4.728 4.728 4.540 0.188 RESID 40 (E): C 177.827 177.827 178.313 -0.486 RESID 40 (E): CA 53.970 53.970 54.982 -1.012 RESID 40 (E): CB 33.400 33.400 31.339 2.061 RESID 40 (E): H 9.178 9.178 8.838 0.340 RESID 41 (L): N 123.708 123.708 124.945 -1.237 RESID 41 (L): HA 3.894 3.894 4.243 -0.349 RESID 41 (L): C 178.730 178.730 177.600 1.130 RESID 41 (L): CA 58.407 58.407 57.592 0.816 RESID 41 (L): CB 41.653 41.653 41.438 0.215 RESID 41 (L): H 9.160 9.160 8.830 0.330 RESID 42 (S): N 110.500 110.500 114.507 -4.007 RESID 42 (S): HA 4.010 4.010 4.308 -0.298 RESID 42 (S): C 176.300 176.300 175.002 1.298 RESID 42 (S): CA 61.600 61.600 60.742 0.858 RESID 42 (S): CB 62.140 62.140 62.785 -0.645 RESID 42 (S): H 8.415 8.415 8.586 -0.171 RESID 43 (D): N 119.770 119.770 120.772 -1.002 RESID 43 (D): HA 4.457 4.457 4.690 -0.233 RESID 43 (D): C 176.150 176.150 176.310 -0.160 RESID 43 (D): CA 56.750 56.750 55.767 0.983 RESID 43 (D): CB 42.700 42.700 40.916 1.784 RESID 43 (D): H 7.690 7.690 8.075 -0.385 RESID 44 (W): N 118.500 118.500 121.404 -2.904 RESID 44 (W): HA 4.210 4.210 4.486 -0.276 RESID 44 (W): C 177.150 177.150 177.558 -0.408 RESID 44 (W): CA 59.387 59.387 59.322 0.065 RESID 44 (W): CB 30.310 30.310 30.037 0.273 RESID 44 (W): H 7.464 7.464 7.381 0.083 RESID 45 (L): N 114.100 114.100 121.088 -6.988 RESID 45 (L): HA 4.175 4.175 4.035 0.140 RESID 45 (L): C 176.300 176.300 175.894 0.406 RESID 45 (L): CA 59.560 59.560 60.453 -0.893 RESID 45 (L): CB 39.220 39.220 39.376 -0.156 RESID 45 (L): H 7.550 7.550 8.546 -0.996 RESID 46 (P): HA 4.380 4.380 4.265 0.115 RESID 46 (P): C 176.799 176.799 177.273 -0.474 RESID 46 (P): CA 65.287 65.287 64.485 0.802 RESID 46 (P): CB 31.600 31.600 30.926 0.674 RESID 47 (Y): N 113.790 113.790 117.680 -3.890 RESID 47 (Y): HA 4.120 4.120 4.648 -0.528 RESID 47 (Y): C 175.730 175.730 177.817 -2.087 RESID 47 (Y): CA 59.200 59.200 57.578 1.622 RESID 47 (Y): CB 38.016 38.016 37.423 0.593 RESID 47 (Y): H 8.291 8.291 8.330 -0.039 RESID 48 (Q): N 116.524 116.524 120.104 -3.580 RESID 48 (Q): HA 3.885 3.885 3.933 -0.048 RESID 48 (Q): C 174.381 174.381 175.947 -1.566 RESID 48 (Q): CA 59.826 59.826 59.619 0.207 RESID 48 (Q): CB 31.000 31.000 28.934 2.066 RESID 48 (Q): H 7.300 7.300 7.524 -0.224 RESID 49 (D): N 114.657 114.657 113.061 1.596 RESID 49 (D): HA 4.687 4.687 4.576 0.111 RESID 49 (D): C 176.307 176.307 175.785 0.522 RESID 49 (D): CA 51.735 51.735 53.851 -2.116 RESID 49 (D): CB 40.200 40.200 40.535 -0.335 RESID 49 (D): H 7.854 7.854 8.408 -0.554 RESID 50 (K): N 123.514 123.514 119.485 4.029 RESID 50 (K): HA 4.590 4.590 4.343 0.247 RESID 50 (K): C 172.964 172.964 174.821 -1.857 RESID 50 (K): CA 54.693 54.693 55.472 -0.779 RESID 50 (K): CB 33.355 33.355 34.847 -1.492 RESID 50 (K): H 7.833 7.833 7.366 0.467 RESID 51 (Y): N 118.375 118.375 115.607 2.768 RESID 51 (Y): HA 6.055 6.055 5.739 0.316 RESID 51 (Y): C 175.875 175.875 175.793 0.082 RESID 51 (Y): CA 56.421 56.421 56.470 -0.049 RESID 51 (Y): CB 42.477 42.477 42.129 0.348 RESID 51 (Y): H 7.745 7.745 8.527 -0.782 RESID 52 (V): N 112.527 112.527 115.745 -3.218 RESID 52 (V): HA 5.500 5.500 5.006 0.494 RESID 52 (V): C 173.910 173.910 174.134 -0.224 RESID 52 (V): CA 58.696 58.696 60.470 -1.774 RESID 52 (V): CB 36.492 36.492 35.272 1.220 RESID 52 (V): H 8.673 8.673 8.499 0.174 RESID 53 (L): N 124.294 124.294 124.806 -0.512 RESID 53 (L): HA 4.900 4.900 5.234 -0.334 RESID 53 (L): C 175.070 175.070 174.582 0.488 RESID 53 (L): CA 52.566 52.566 53.611 -1.045 RESID 53 (L): CB 45.230 45.230 46.226 -0.996 RESID 53 (L): H 9.137 9.137 9.097 0.040 RESID 54 (V): N 127.850 127.850 125.898 1.952 RESID 54 (V): HA 4.510 4.510 4.685 -0.175 RESID 54 (V): C 174.030 174.030 174.563 -0.533 RESID 54 (V): CA 61.825 61.825 61.047 0.778 RESID 54 (V): CB 32.691 32.691 32.944 -0.253 RESID 54 (V): H 8.619 8.619 8.790 -0.171 RESID 55 (V): N 127.181 127.181 127.279 -0.098 RESID 55 (V): HA 5.085 5.085 4.928 0.157 RESID 55 (V): C 174.942 174.942 174.533 0.409 RESID 55 (V): CA 60.069 60.069 60.617 -0.548 RESID 55 (V): CB 33.222 33.222 33.970 -0.748 RESID 55 (V): H 8.578 8.578 9.006 -0.428 RESID 56 (T): N 117.420 117.420 122.202 -4.782 RESID 56 (T): HA 5.590 5.590 4.951 0.639 RESID 56 (T): C 172.640 172.640 172.685 -0.045 RESID 56 (T): CA 59.359 59.359 61.017 -1.658 RESID 56 (T): CB 70.715 70.715 70.627 0.088 RESID 56 (T): H 8.710 8.710 8.665 0.045 RESID 57 (S): HA 5.250 5.250 5.021 0.229 RESID 57 (S): CA 57.730 57.730 57.169 0.561 RESID 57 (S): CB 64.500 64.500 65.316 -0.816 RESID 57 (S): H 8.075 8.075 8.335 -0.260 RESID 58 (T): H 7.900 7.900 8.591 -0.691 RESID 59 (T): HA 4.900 4.900 4.093 0.807 RESID 59 (T): CA 61.200 61.200 65.601 -4.401 RESID 59 (T): CB 73.400 73.400 69.217 4.183 RESID 59 (T): H 9.230 9.230 7.844 1.386 RESID 60 (G): CA 46.500 46.500 45.557 0.943 RESID 61 (Q): HA 4.406 4.406 4.333 0.073 RESID 61 (Q): C 175.950 175.950 176.029 -0.079 RESID 61 (Q): CA 55.350 55.350 57.013 -1.663 RESID 61 (Q): CB 29.160 29.160 29.197 -0.037 RESID 62 (G): N 108.420 108.420 105.072 3.348 RESID 62 (G): C 173.134 173.134 172.967 0.167 RESID 62 (G): CA 45.784 45.784 44.832 0.952 RESID 62 (G): H 8.073 8.073 7.368 0.705 RESID 63 (D): N 118.400 118.400 120.212 -1.812 RESID 63 (D): HA 4.780 4.780 4.905 -0.125 RESID 63 (D): CA 53.296 53.296 52.222 1.073 RESID 63 (D): CB 42.740 42.740 43.794 -1.054 RESID 63 (D): H 7.248 7.248 8.311 -1.063 RESID 64 (L): HA 4.400 4.400 4.578 -0.178 RESID 64 (L): CA 53.150 53.150 51.471 1.679 RESID 64 (L): CB 41.687 41.687 43.701 -2.014 RESID 64 (L): H 8.445 8.445 8.000 0.445 RESID 65 (P): HA 4.293 4.293 4.447 -0.154 RESID 65 (P): CA 62.344 62.344 62.711 -0.367 RESID 65 (P): CB 32.480 32.480 32.594 -0.114 RESID 66 (D): N 121.200 121.200 121.147 0.053 RESID 66 (D): HA 4.260 4.260 4.337 -0.077 RESID 66 (D): CA 57.630 57.630 56.445 1.185 RESID 66 (D): CB 40.800 40.800 40.977 -0.177 RESID 66 (D): H 8.605 8.605 8.611 -0.006 RESID 67 (S): HA 4.292 4.292 4.266 0.026 RESID 67 (S): C 175.650 175.650 175.100 0.550 RESID 67 (S): CA 60.500 60.500 60.324 0.176 RESID 67 (S): CB 63.530 63.530 63.490 0.040 RESID 68 (I): N 120.550 120.550 120.644 -0.094 RESID 68 (I): HA 5.110 5.110 4.429 0.681 RESID 68 (I): C 174.713 174.713 176.489 -1.776 RESID 68 (I): CA 60.400 60.400 60.532 -0.133 RESID 68 (I): CB 43.240 43.240 39.400 3.840 RESID 68 (I): H 7.870 7.870 7.544 0.326 RESID 69 (V): N 125.740 125.740 123.534 2.206 RESID 69 (V): HA 3.745 3.745 3.653 0.092 RESID 69 (V): C 174.500 174.500 174.637 -0.137 RESID 69 (V): CA 68.550 68.550 69.519 -0.969 RESID 69 (V): CB 30.130 30.130 29.356 0.774 RESID 69 (V): H 7.428 7.428 8.325 -0.897 RESID 70 (P): HA 4.292 4.292 4.301 -0.009 RESID 70 (P): C 180.820 180.820 178.885 1.935 RESID 70 (P): CA 66.470 66.470 66.026 0.444 RESID 70 (P): CB 30.657 30.657 31.289 -0.632 RESID 71 (L): N 119.467 119.467 120.196 -0.729 RESID 71 (L): HA 3.845 3.845 4.065 -0.220 RESID 71 (L): C 176.489 176.489 178.396 -1.907 RESID 71 (L): CA 58.207 58.207 57.883 0.324 RESID 71 (L): CB 41.486 41.486 41.778 -0.292 RESID 71 (L): H 7.918 7.918 7.338 0.580 RESID 72 (F): N 119.361 119.361 119.655 -0.294 RESID 72 (F): HA 3.145 3.145 3.387 -0.242 RESID 72 (F): C 175.968 175.968 177.110 -1.142 RESID 72 (F): CA 61.821 61.821 61.772 0.049 RESID 72 (F): CB 39.547 39.547 38.628 0.919 RESID 72 (F): H 7.903 7.903 8.830 -0.927 RESID 73 (Q): N 116.100 116.100 116.813 -0.713 RESID 73 (Q): HA 3.527 3.527 3.806 -0.279 RESID 73 (Q): C 177.871 177.871 178.657 -0.786 RESID 73 (Q): CA 58.140 58.140 58.806 -0.666 RESID 73 (Q): CB 28.147 28.147 28.094 0.053 RESID 73 (Q): H 9.042 9.042 8.651 0.391 RESID 74 (G): N 107.110 107.110 108.333 -1.223 RESID 74 (G): C 175.894 175.894 176.456 -0.562 RESID 74 (G): CA 47.280 47.280 46.947 0.333 RESID 74 (G): H 8.045 8.045 8.138 -0.093 RESID 75 (I): N 123.629 123.629 122.727 0.902 RESID 75 (I): HA 3.050 3.050 3.352 -0.302 RESID 75 (I): C 178.622 178.622 177.116 1.506 RESID 75 (I): CA 65.257 65.257 64.859 0.398 RESID 75 (I): CB 37.968 37.968 37.412 0.556 RESID 75 (I): H 8.174 8.174 8.154 0.020 RESID 76 (K): N 119.363 119.363 118.528 0.835 RESID 76 (K): HA 3.305 3.305 3.762 -0.457 RESID 76 (K): C 177.909 177.909 178.246 -0.337 RESID 76 (K): CA 59.705 59.705 59.261 0.444 RESID 76 (K): CB 32.350 32.350 31.910 0.440 RESID 76 (K): H 7.600 7.600 7.430 0.170 RESID 77 (D): N 115.190 115.190 118.103 -2.913 RESID 77 (D): HA 4.482 4.482 4.553 -0.071 RESID 77 (D): C 178.825 178.825 178.271 0.554 RESID 77 (D): CA 56.280 56.280 56.179 0.100 RESID 77 (D): CB 41.190 41.190 41.826 -0.636 RESID 77 (D): H 8.482 8.482 8.269 0.213 RESID 78 (S): N 112.576 112.576 116.072 -3.496 RESID 78 (S): HA 4.728 4.728 4.395 0.333 RESID 78 (S): C 174.556 174.556 174.907 -0.351 RESID 78 (S): CA 60.045 60.045 60.544 -0.499 RESID 78 (S): CB 64.643 64.643 63.899 0.744 RESID 78 (S): H 8.273 8.273 8.001 0.272 RESID 79 (L): N 120.833 120.833 120.916 -0.083 RESID 79 (L): HA 4.815 4.815 4.419 0.396 RESID 79 (L): C 176.251 176.251 178.754 -2.503 RESID 79 (L): CA 53.960 53.960 56.337 -2.377 RESID 79 (L): CB 39.196 39.196 42.357 -3.161 RESID 79 (L): H 7.025 7.025 7.536 -0.511 RESID 80 (G): N 108.861 108.861 106.846 2.015 RESID 80 (G): C 173.623 173.623 173.652 -0.029 RESID 80 (G): CA 46.229 46.229 46.315 -0.086 RESID 80 (G): H 7.499 7.499 8.120 -0.621 RESID 81 (F): N 121.441 121.441 119.537 1.904 RESID 81 (F): HA 5.060 5.060 4.933 0.127 RESID 81 (F): C 174.411 174.411 172.503 1.908 RESID 81 (F): CA 57.211 57.211 56.740 0.471 RESID 81 (F): CB 40.620 40.620 41.952 -1.332 RESID 81 (F): H 8.018 8.018 7.398 0.620 RESID 82 (Q): N 126.480 126.480 123.118 3.362 RESID 82 (Q): HA 4.890 4.890 4.614 0.276 RESID 82 (Q): C 172.700 172.700 173.565 -0.865 RESID 82 (Q): CA 54.177 54.177 51.887 2.290 RESID 82 (Q): CB 32.600 32.600 30.210 2.390 RESID 82 (Q): H 9.588 9.588 7.673 1.915 RESID 83 (P): HA 4.373 4.373 4.120 0.253 RESID 83 (P): C 178.163 178.163 176.669 1.494 RESID 83 (P): CA 63.691 63.691 64.248 -0.557 RESID 83 (P): CB 31.865 31.865 32.421 -0.556 RESID 84 (N): N 116.900 116.900 113.376 3.524 RESID 84 (N): HA 4.769 4.769 4.818 -0.049 RESID 84 (N): C 173.332 173.332 173.422 -0.090 RESID 84 (N): CA 52.560 52.560 52.735 -0.175 RESID 84 (N): CB 39.260 39.260 39.956 -0.697 RESID 84 (N): H 8.578 8.578 8.273 0.305 RESID 85 (L): N 124.380 124.380 122.501 1.879 RESID 85 (L): HA 4.046 4.046 4.271 -0.225 RESID 85 (L): C 175.880 175.880 175.901 -0.021 RESID 85 (L): CA 55.842 55.842 54.957 0.885 RESID 85 (L): CB 42.300 42.300 43.154 -0.854 RESID 85 (L): H 7.240 7.240 7.522 -0.282 RESID 86 (R): N 128.715 128.715 123.698 5.017 RESID 86 (R): HA 5.794 5.794 5.694 0.100 RESID 86 (R): C 175.554 175.554 175.653 -0.099 RESID 86 (R): CA 54.442 54.442 53.382 1.060 RESID 86 (R): CB 32.873 32.873 33.438 -0.565 RESID 86 (R): H 7.732 7.732 7.849 -0.117 RESID 87 (Y): N 117.420 117.420 117.454 -0.034 RESID 87 (Y): HA 6.765 6.765 5.801 0.964 RESID 87 (Y): C 172.931 172.931 173.561 -0.630 RESID 87 (Y): CA 55.261 55.261 56.303 -1.042 RESID 87 (Y): CB 44.938 44.938 41.553 3.385 RESID 87 (Y): H 8.783 8.783 8.241 0.542 RESID 88 (G): N 107.765 107.765 106.030 1.735 RESID 88 (G): C 172.621 172.621 171.789 0.832 RESID 88 (G): CA 43.861 43.861 43.656 0.205 RESID 88 (G): H 8.905 8.905 8.810 0.095 RESID 89 (V): N 118.180 118.180 118.688 -0.508 RESID 89 (V): HA 5.001 5.001 4.849 0.152 RESID 89 (V): C 172.939 172.939 174.101 -1.162 RESID 89 (V): CA 60.999 60.999 61.712 -0.713 RESID 89 (V): CB 36.398 36.398 36.551 -0.153 RESID 89 (V): H 7.499 7.499 8.441 -0.942 RESID 90 (I): N 125.000 125.000 125.567 -0.567 RESID 90 (I): HA 4.127 4.127 4.067 0.060 RESID 90 (I): C 173.099 173.099 173.828 -0.729 RESID 90 (I): CA 60.488 60.488 59.794 0.695 RESID 90 (I): CB 40.398 40.398 40.369 0.029 RESID 90 (I): H 8.810 8.810 8.790 0.020 RESID 91 (A): N 129.036 129.036 129.878 -0.842 RESID 91 (A): HA 5.326 5.326 5.317 0.009 RESID 91 (A): C 174.000 174.000 175.804 -1.804 RESID 91 (A): CA 49.000 49.000 49.833 -0.833 RESID 91 (A): CB 22.100 22.100 21.048 1.052 RESID 91 (A): H 9.253 9.253 8.883 0.370 RESID 92 (L): HA 4.931 4.931 5.052 -0.121 RESID 92 (L): C 177.366 177.366 177.072 0.294 RESID 92 (L): CA 54.917 54.917 54.294 0.623 RESID 92 (L): CB 43.400 43.400 46.260 -2.860 RESID 93 (G): N 110.663 110.663 108.632 2.031 RESID 93 (G): C 172.029 172.029 171.947 0.082 RESID 93 (G): CA 45.730 45.730 45.731 -0.001 RESID 93 (G): H 8.687 8.687 8.716 -0.029 RESID 94 (D): N 119.304 119.304 121.077 -1.773 RESID 94 (D): HA 5.260 5.260 5.539 -0.279 RESID 94 (D): C 176.978 176.978 177.686 -0.708 RESID 94 (D): CA 53.607 53.607 52.279 1.328 RESID 94 (D): CB 43.000 43.000 43.301 -0.301 RESID 94 (D): H 8.129 8.129 8.354 -0.225 RESID 95 (S): N 123.897 123.897 122.836 1.061 RESID 95 (S): HA 3.895 3.895 4.301 -0.406 RESID 95 (S): C 175.243 175.243 175.528 -0.285 RESID 95 (S): CA 60.183 60.183 60.477 -0.294 RESID 95 (S): CB 61.700 61.700 62.691 -0.990 RESID 95 (S): H 8.878 8.878 9.549 -0.671 RESID 96 (S): N 119.248 119.248 116.909 2.339 RESID 96 (S): HA 4.209 4.209 4.230 -0.021 RESID 96 (S): C 173.900 173.900 175.146 -1.246 RESID 96 (S): CA 60.197 60.197 60.144 0.053 RESID 96 (S): CB 63.000 63.000 63.532 -0.532 RESID 96 (S): H 9.124 9.124 8.450 0.674 RESID 97 (Y): N 120.889 120.889 121.828 -0.939 RESID 97 (Y): HA 4.888 4.888 4.485 0.403 RESID 97 (Y): C 175.972 175.972 176.954 -0.982 RESID 97 (Y): CA 55.750 55.750 58.475 -2.725 RESID 97 (Y): CB 39.820 39.820 39.057 0.763 RESID 97 (Y): H 7.664 7.664 7.857 -0.193 RESID 98 (V): N 116.952 116.952 119.758 -2.806 RESID 98 (V): HA 4.060 4.060 3.813 0.247 RESID 98 (V): C 175.969 175.969 177.182 -1.213 RESID 98 (V): CA 62.840 62.840 65.035 -2.195 RESID 98 (V): CB 32.600 32.600 31.784 0.816 RESID 98 (V): H 7.970 7.970 8.466 -0.496 RESID 99 (N): N 118.156 118.156 118.544 -0.388 RESID 99 (N): HA 4.511 4.511 4.774 -0.263 RESID 99 (N): C 174.329 174.329 174.086 0.243 RESID 99 (N): CA 53.031 53.031 52.638 0.393 RESID 99 (N): CB 37.238 37.238 36.799 0.439 RESID 99 (N): H 8.296 8.296 8.528 -0.232 RESID 100 (F): N 118.649 118.649 122.978 -4.329 RESID 100 (F): HA 4.415 4.415 4.311 0.104 RESID 100 (F): C 174.400 174.400 175.827 -1.427 RESID 100 (F): CA 58.190 58.190 60.077 -1.887 RESID 100 (F): CB 39.679 39.679 39.546 0.133 RESID 100 (F): H 7.855 7.855 7.829 0.026 RESID 101 (C): HA 3.585 3.585 3.648 -0.063 RESID 101 (C): CA 62.740 62.740 60.184 2.556 RESID 101 (C): CB 26.000 26.000 25.786 0.214 RESID 101 (C): H 9.240 9.240 8.638 0.602 RESID 102 (N): HA 4.220 4.220 4.440 -0.220 RESID 102 (N): CA 57.200 57.200 55.871 1.329 RESID 102 (N): CB 38.600 38.600 38.623 -0.023 RESID 102 (N): H 8.300 8.300 7.923 0.377 RESID 103 (G): C 175.690 175.690 175.861 -0.171 RESID 103 (G): CA 47.350 47.350 47.004 0.346 RESID 104 (G): N 106.150 106.150 109.658 -3.508 RESID 104 (G): C 174.570 174.570 176.063 -1.493 RESID 104 (G): CA 47.350 47.350 46.313 1.037 RESID 104 (G): H 7.108 7.108 7.712 -0.604 RESID 105 (K): N 120.732 120.732 122.577 -1.845 RESID 105 (K): HA 3.937 3.937 3.907 0.030 RESID 105 (K): C 179.706 179.706 178.995 0.711 RESID 105 (K): CA 60.308 60.308 60.038 0.270 RESID 105 (K): CB 31.797 31.797 32.220 -0.423 RESID 105 (K): H 7.708 7.708 7.693 0.015 RESID 106 (Q): N 119.087 119.087 118.859 0.228 RESID 106 (Q): HA 4.142 4.142 4.072 0.070 RESID 106 (Q): C 179.418 179.418 178.709 0.709 RESID 106 (Q): CA 58.875 58.875 58.918 -0.043 RESID 106 (Q): CB 28.759 28.759 28.474 0.285 RESID 106 (Q): H 8.738 8.738 8.487 0.251 RESID 107 (F): N 123.088 123.088 119.953 3.135 RESID 107 (F): HA 4.250 4.250 4.370 -0.120 RESID 107 (F): C 178.403 178.403 177.638 0.765 RESID 107 (F): CA 62.185 62.185 61.598 0.587 RESID 107 (F): CB 39.451 39.451 39.053 0.398 RESID 107 (F): H 7.922 7.922 7.810 0.112 RESID 108 (D): N 117.118 117.118 120.459 -3.341 RESID 108 (D): HA 4.374 4.374 4.542 -0.168 RESID 108 (D): C 176.973 176.973 178.380 -1.407 RESID 108 (D): CA 58.429 58.429 57.619 0.810 RESID 108 (D): CB 44.123 44.123 40.945 3.178 RESID 108 (D): H 8.305 8.305 8.396 -0.091 RESID 109 (A): N 118.590 118.590 121.937 -3.347 RESID 109 (A): HA 4.050 4.050 4.051 -0.001 RESID 109 (A): C 180.430 180.430 179.369 1.061 RESID 109 (A): CA 55.196 55.196 55.051 0.145 RESID 109 (A): CB 18.107 18.107 18.593 -0.486 RESID 109 (A): H 8.332 8.332 8.242 0.090 RESID 110 (L): N 120.402 120.402 119.855 0.547 RESID 110 (L): HA 4.085 4.085 3.998 0.087 RESID 110 (L): C 177.801 177.801 178.768 -0.967 RESID 110 (L): CA 57.640 57.640 57.714 -0.074 RESID 110 (L): CB 41.756 41.756 40.708 1.048 RESID 110 (L): H 7.868 7.868 7.973 -0.105 RESID 111 (L): N 116.945 116.945 116.853 0.092 RESID 111 (L): HA 3.718 3.718 3.776 -0.058 RESID 111 (L): C 179.838 179.838 179.311 0.527 RESID 111 (L): CA 57.965 57.965 57.416 0.549 RESID 111 (L): CB 38.860 38.860 41.105 -2.245 RESID 111 (L): H 7.704 7.704 7.231 0.473 RESID 112 (Q): N 118.484 118.484 117.393 1.091 RESID 112 (Q): HA 4.141 4.141 4.161 -0.020 RESID 112 (Q): C 181.218 181.218 178.045 3.173 RESID 112 (Q): CA 58.966 58.966 57.636 1.330 RESID 112 (Q): CB 29.260 29.260 28.278 0.982 RESID 112 (Q): H 8.441 8.441 8.061 0.380 RESID 113 (E): N 122.905 122.905 116.041 6.864 RESID 113 (E): HA 4.181 4.181 4.149 0.032 RESID 113 (E): C 178.001 178.001 177.291 0.710 RESID 113 (E): CA 58.985 58.985 57.541 1.444 RESID 113 (E): CB 29.270 29.270 29.456 -0.186 RESID 113 (E): H 8.305 8.305 7.820 0.485 RESID 114 (Q): N 117.332 117.332 118.031 -0.699 RESID 114 (Q): HA 4.595 4.595 4.274 0.321 RESID 114 (Q): C 174.538 174.538 176.791 -2.253 RESID 114 (Q): CA 56.417 56.417 57.465 -1.048 RESID 114 (Q): CB 25.830 25.830 30.571 -4.741 RESID 114 (Q): H 7.520 7.520 7.466 0.054 RESID 115 (S): N 109.100 109.100 109.455 -0.355 RESID 115 (S): HA 4.200 4.200 4.545 -0.345 RESID 115 (S): C 172.302 172.302 173.605 -1.303 RESID 115 (S): CA 60.400 60.400 58.428 1.972 RESID 115 (S): CB 61.325 61.325 65.923 -4.598 RESID 115 (S): H 7.950 7.950 7.872 0.078 RESID 116 (A): N 121.059 121.059 125.745 -4.686 RESID 116 (A): HA 4.794 4.794 4.310 0.484 RESID 116 (A): C 176.774 176.774 175.942 0.832 RESID 116 (A): CA 51.690 51.690 52.084 -0.394 RESID 116 (A): CB 21.365 21.365 20.770 0.595 RESID 116 (A): H 7.813 7.813 7.975 -0.162 RESID 117 (Q): N 118.000 118.000 118.460 -0.460 RESID 117 (Q): HA 4.618 4.618 4.644 -0.026 RESID 117 (Q): C 173.769 173.769 175.045 -1.276 RESID 117 (Q): CA 54.556 54.556 54.141 0.415 RESID 117 (Q): CB 30.735 30.735 31.079 -0.344 RESID 117 (Q): H 8.591 8.591 8.373 0.218 RESID 118 (R): N 127.947 127.947 125.349 2.598 RESID 118 (R): HA 3.308 3.308 3.351 -0.043 RESID 118 (R): C 176.758 176.758 175.587 1.171 RESID 118 (R): CA 56.186 56.186 56.275 -0.089 RESID 118 (R): CB 30.310 30.310 31.261 -0.951 RESID 118 (R): H 8.659 8.659 8.784 -0.125 RESID 119 (V): N 131.939 131.939 124.386 7.553 RESID 119 (V): HA 4.113 4.113 4.267 -0.154 RESID 119 (V): C 176.775 176.775 176.117 0.658 RESID 119 (V): CA 62.174 62.174 62.154 0.020 RESID 119 (V): CB 32.394 32.394 32.950 -0.556 RESID 119 (V): H 9.520 9.520 8.476 1.044 RESID 120 (G): N 116.074 116.074 115.539 0.535 RESID 120 (G): C 172.757 172.757 173.381 -0.624 RESID 120 (G): CA 43.898 43.898 45.064 -1.166 RESID 120 (G): H 8.755 8.755 8.344 0.411 RESID 121 (E): N 118.754 118.754 119.922 -1.168 RESID 121 (E): HA 4.666 4.666 4.813 -0.147 RESID 121 (E): C 177.419 177.419 176.752 0.667 RESID 121 (E): CA 54.491 54.491 54.739 -0.248 RESID 121 (E): CB 31.498 31.498 30.995 0.503 RESID 121 (E): H 8.594 8.594 8.572 0.022 RESID 122 (M): N 122.642 122.642 120.509 2.133 RESID 122 (M): HA 4.415 4.415 5.037 -0.622 RESID 122 (M): C 175.351 175.351 174.870 0.481 RESID 122 (M): CA 57.024 57.024 54.378 2.646 RESID 122 (M): CB 34.210 34.210 33.681 0.529 RESID 122 (M): H 8.892 8.892 8.592 0.300 RESID 123 (L): N 129.535 129.535 121.233 8.302 RESID 123 (L): HA 4.350 4.350 4.420 -0.070 RESID 123 (L): C 173.124 173.124 174.744 -1.620 RESID 123 (L): CA 53.739 53.739 53.038 0.701 RESID 123 (L): CB 41.078 41.078 43.564 -2.486 RESID 123 (L): H 7.868 7.868 7.312 0.556 RESID 124 (L): N 127.120 127.120 125.891 1.229 RESID 124 (L): HA 5.055 5.055 4.646 0.409 RESID 124 (L): C 176.379 176.379 176.185 0.194 RESID 124 (L): CA 53.550 53.550 53.121 0.429 RESID 124 (L): CB 41.378 41.378 42.440 -1.062 RESID 124 (L): H 8.346 8.346 8.261 0.085 RESID 125 (I): N 124.337 124.337 125.085 -0.748 RESID 125 (I): HA 4.180 4.180 4.272 -0.092 RESID 125 (I): C 174.303 174.303 175.117 -0.814 RESID 125 (I): CA 61.100 61.100 62.070 -0.970 RESID 125 (I): CB 39.943 39.943 39.944 -0.001 RESID 125 (I): H 8.974 8.974 8.617 0.357 RESID 126 (D): N 127.113 127.113 128.661 -1.548 RESID 126 (D): HA 5.115 5.115 5.549 -0.434 RESID 126 (D): C 176.766 176.766 176.169 0.597 RESID 126 (D): CA 51.847 51.847 51.943 -0.096 RESID 126 (D): CB 41.100 41.100 42.377 -1.277 RESID 126 (D): H 9.397 9.397 8.788 0.609 RESID 127 (A): N 131.178 131.178 131.440 -0.262 RESID 127 (A): HA 4.316 4.316 4.434 -0.118 RESID 127 (A): C 178.530 178.530 178.876 -0.346 RESID 127 (A): CA 53.847 53.847 54.130 -0.283 RESID 127 (A): CB 18.792 18.792 18.991 -0.199 RESID 127 (A): H 9.696 9.696 9.219 0.477 RESID 128 (S): N 112.064 112.064 113.549 -1.485 RESID 128 (S): HA 4.224 4.224 4.215 0.009 RESID 128 (S): C 175.000 175.000 175.633 -0.633 RESID 128 (S): CA 61.246 61.246 60.823 0.423 RESID 128 (S): CB 63.310 63.310 63.551 -0.241 RESID 128 (S): H 8.373 8.373 8.305 0.068 RESID 129 (E): N 119.468 119.468 118.433 1.035 RESID 129 (E): HA 4.400 4.400 4.428 -0.028 RESID 129 (E): C 175.947 175.947 176.038 -0.091 RESID 129 (E): CA 56.415 56.415 56.892 -0.477 RESID 129 (E): CB 31.730 31.730 31.648 0.082 RESID 129 (E): H 7.267 7.267 7.573 -0.306 RESID 130 (N): N 115.968 115.968 118.054 -2.086 RESID 130 (N): HA 5.166 5.166 5.116 0.050 RESID 130 (N): C 172.000 172.000 173.891 -1.891 RESID 130 (N): CA 50.223 50.223 50.795 -0.572 RESID 130 (N): CB 39.666 39.666 39.908 -0.242 RESID 130 (N): H 8.072 8.072 8.255 -0.183 RESID 131 (P): HA 4.550 4.550 4.579 -0.029 RESID 131 (P): C 176.400 176.400 176.121 0.279 RESID 131 (P): CA 63.500 63.500 63.688 -0.188 RESID 131 (P): CB 32.300 32.300 31.860 0.440 RESID 132 (E): N 119.000 119.000 119.056 -0.056 RESID 132 (E): HA 5.020 5.020 4.793 0.227 RESID 132 (E): C 174.200 174.200 175.190 -0.990 RESID 132 (E): CA 53.000 53.000 53.182 -0.182 RESID 132 (E): CB 29.700 29.700 29.353 0.347 RESID 132 (E): H 7.690 7.690 8.067 -0.377 RESID 133 (P): HA 4.000 4.000 4.233 -0.233 RESID 133 (P): C 177.391 177.391 178.169 -0.778 RESID 133 (P): CA 65.469 65.469 65.132 0.337 RESID 133 (P): CB 32.145 32.145 31.958 0.187 RESID 134 (E): N 122.846 122.846 118.260 4.586 RESID 134 (E): HA 5.220 5.220 4.171 1.049 RESID 134 (E): C 178.385 178.385 178.874 -0.489 RESID 134 (E): CA 57.592 57.592 59.255 -1.663 RESID 134 (E): CB 26.590 26.590 28.694 -2.104 RESID 134 (E): H 10.707 10.707 8.883 1.824 RESID 135 (T): N 113.016 113.016 111.414 1.602 RESID 135 (T): HA 4.182 4.182 4.172 0.010 RESID 135 (T): C 176.460 176.460 176.095 0.365 RESID 135 (T): CA 64.752 64.752 65.077 -0.325 RESID 135 (T): CB 69.248 69.248 68.801 0.447 RESID 135 (T): H 8.168 8.168 8.238 -0.070 RESID 136 (E): N 118.978 118.978 121.943 -2.965 RESID 136 (E): HA 4.564 4.564 4.356 0.208 RESID 136 (E): C 178.370 178.370 178.637 -0.267 RESID 136 (E): CA 56.913 56.913 58.678 -1.765 RESID 136 (E): CB 32.100 32.100 30.339 1.761 RESID 136 (E): H 7.680 7.680 7.786 -0.106 RESID 137 (S): N 116.501 116.501 115.667 0.834 RESID 137 (S): HA 4.033 4.033 4.232 -0.199 RESID 137 (S): C 175.670 175.670 176.607 -0.937 RESID 137 (S): CA 62.330 62.330 61.890 0.440 RESID 137 (S): CB 61.380 61.380 63.096 -1.716 RESID 137 (S): H 8.824 8.824 8.267 0.557 RESID 138 (N): N 123.517 123.517 121.220 2.297 RESID 138 (N): HA 4.591 4.591 4.730 -0.139 RESID 138 (N): C 175.700 175.700 175.368 0.332 RESID 138 (N): CA 57.486 57.486 57.855 -0.369 RESID 138 (N): CB 34.253 34.253 37.147 -2.894 RESID 138 (N): H 8.564 8.564 8.507 0.057 RESID 139 (P): HA 4.455 4.455 4.393 0.062 RESID 139 (P): C 180.033 180.033 178.464 1.569 RESID 139 (P): CA 65.610 65.610 65.362 0.248 RESID 139 (P): CB 30.536 30.536 31.275 -0.739 RESID 140 (W): N 119.700 119.700 121.586 -1.886 RESID 140 (W): HA 4.333 4.333 4.468 -0.135 RESID 140 (W): C 179.195 179.195 178.100 1.095 RESID 140 (W): CA 62.180 62.180 61.699 0.481 RESID 140 (W): CB 30.751 30.751 29.366 1.385 RESID 140 (W): H 7.057 7.057 7.478 -0.421 RESID 141 (V): N 122.879 122.879 118.935 3.944 RESID 141 (V): HA 3.736 3.736 3.680 0.056 RESID 141 (V): C 177.416 177.416 178.430 -1.014 RESID 141 (V): CA 66.716 66.716 67.222 -0.505 RESID 141 (V): CB 31.432 31.432 31.712 -0.280 RESID 141 (V): H 9.629 9.629 8.916 0.713 RESID 142 (E): N 119.965 119.965 120.101 -0.136 RESID 142 (E): HA 3.732 3.732 3.899 -0.167 RESID 142 (E): C 178.800 178.800 178.789 0.011 RESID 142 (E): CA 59.332 59.332 59.973 -0.641 RESID 142 (E): CB 29.560 29.560 29.692 -0.132 RESID 142 (E): H 8.551 8.551 8.063 0.488 RESID 143 (Q): N 115.364 115.364 119.047 -3.683 RESID 143 (Q): HA 4.290 4.290 3.969 0.321 RESID 143 (Q): C 177.840 177.840 178.085 -0.245 RESID 143 (Q): CA 59.363 59.363 58.624 0.739 RESID 143 (Q): CB 29.362 29.362 28.718 0.644 RESID 143 (Q): H 7.380 7.380 8.061 -0.681 RESID 144 (W): N 126.680 126.680 122.149 4.531 RESID 144 (W): HA 3.334 3.334 3.936 -0.602 RESID 144 (W): C 178.200 178.200 178.487 -0.287 RESID 144 (W): CA 62.960 62.960 60.708 2.252 RESID 144 (W): CB 28.525 28.525 28.256 0.269 RESID 144 (W): H 9.215 9.215 8.650 0.565 RESID 145 (G): N 100.130 100.130 105.595 -5.465 RESID 145 (G): C 177.391 177.391 174.899 2.492 RESID 145 (G): CA 46.760 46.760 47.109 -0.349 RESID 145 (G): H 8.834 8.834 8.453 0.381 RESID 146 (T): N 110.831 110.831 112.634 -1.803 RESID 146 (T): HA 4.319 4.319 4.137 0.182 RESID 146 (T): C 175.574 175.574 175.705 -0.131 RESID 146 (T): CA 63.260 63.260 64.007 -0.747 RESID 146 (T): CB 69.660 69.660 68.804 0.856 RESID 146 (T): H 7.594 7.594 7.610 -0.016 RESID 147 (L): N 120.678 120.678 120.423 0.255 RESID 147 (L): HA 4.058 4.058 4.177 -0.119 RESID 147 (L): C 177.176 177.176 176.844 0.332 RESID 147 (L): CA 54.314 54.314 55.362 -1.048 RESID 147 (L): CB 41.228 41.228 41.403 -0.175 RESID 147 (L): H 7.458 7.458 7.534 -0.076 RESID 148 (L): N 117.062 117.062 118.206 -1.144 RESID 148 (L): HA 3.718 3.718 3.752 -0.034 RESID 148 (L): C 175.570 175.570 176.425 -0.855 RESID 148 (L): CA 53.951 53.951 54.410 -0.459 RESID 148 (L): CB 39.600 39.600 41.212 -1.612 RESID 148 (L): H 6.482 6.482 6.883 -0.401 N HA C CA CB H RESID 3 (E): 1.198 -0.287 -0.918 0.742 -0.416 -0.258 RESID 4 (I): -4.547 0.322 0.724 -0.280 2.520 -0.302 RESID 5 (G): 5.036 ----- -1.456 0.635 ----- 0.322 RESID 6 (I): 1.281 0.155 -0.527 -0.575 -2.082 -0.047 RESID 7 (F): 0.319 -0.392 -0.012 1.787 0.961 -0.443 RESID 8 (V): ----- 0.064 -0.621 0.958 0.677 ----- RESID 9 (G): -2.372 ----- 0.333 -0.252 ----- 0.660 RESID 12 (Y): ----- 0.338 0.619 -1.855 -0.694 ----- RESID 13 (G): -3.965 ----- 2.497 1.803 ----- 1.429 RESID 17 (L): ----- -0.351 2.336 1.960 -2.136 ----- RESID 18 (V): -4.244 -0.282 0.880 0.519 0.519 -0.098 RESID 19 (A): 0.673 -0.095 -1.160 0.384 1.873 -0.656 RESID 20 (E): 0.933 0.018 1.695 0.508 -0.131 0.651 RESID 21 (E): 1.678 -0.011 0.608 0.075 0.312 0.866 RESID 22 (A): -1.154 -0.009 -0.531 -0.983 -0.427 -0.451 RESID 23 (E): -0.753 -0.623 0.097 0.578 -0.548 0.317 RESID 24 (A): 0.259 -0.064 1.085 0.419 -0.543 -0.262 RESID 25 (I): 0.968 -0.054 0.553 -0.849 0.819 -0.706 RESID 26 (L): -1.544 0.061 0.161 -0.529 -0.129 0.108 RESID 27 (T): 2.176 0.191 2.877 -0.487 0.076 0.185 RESID 28 (A): 4.091 0.041 -0.253 0.768 -0.588 0.077 RESID 29 (Q): -1.036 -0.010 -0.514 -0.464 -0.176 -0.993 RESID 30 (G): 2.178 ----- 0.808 -0.184 ----- 0.267 RESID 31 (H): 0.100 0.142 0.609 0.532 0.362 -0.518 RESID 32 (K): 0.597 0.116 -0.068 0.457 0.670 -0.252 RESID 33 (A): 0.702 0.274 -0.745 -0.413 1.012 0.603 RESID 34 (T): 0.457 -0.157 -1.261 0.811 0.201 -1.134 RESID 35 (V): 1.277 -0.435 0.632 1.722 -0.551 0.109 RESID 36 (F): 0.133 -0.216 -0.148 0.777 -2.264 0.089 RESID 37 (E): 2.229 -0.081 0.332 0.258 -0.565 -0.097 RESID 38 (D): -1.688 0.358 -0.804 0.208 0.018 0.843 RESID 39 (P): ----- 0.045 -0.234 -0.501 1.167 ----- RESID 40 (E): -2.271 0.188 -0.486 -1.012 2.061 0.340 RESID 41 (L): -1.237 -0.349 1.130 0.816 0.215 0.330 RESID 42 (S): -4.007 -0.298 1.298 0.858 -0.645 -0.171 RESID 43 (D): -1.002 -0.233 -0.160 0.983 1.784 -0.385 RESID 44 (W): -2.904 -0.276 -0.408 0.065 0.273 0.083 RESID 45 (L): -6.988 0.140 0.406 -0.893 -0.156 -0.996 RESID 46 (P): ----- 0.115 -0.474 0.802 0.674 ----- RESID 47 (Y): -3.890 -0.528 -2.087 1.622 0.593 -0.039 RESID 48 (Q): -3.580 -0.048 -1.566 0.207 2.066 -0.224 RESID 49 (D): 1.596 0.111 0.522 -2.116 -0.335 -0.554 RESID 50 (K): 4.029 0.247 -1.857 -0.779 -1.492 0.467 RESID 51 (Y): 2.768 0.316 0.082 -0.049 0.348 -0.782 RESID 52 (V): -3.218 0.494 -0.224 -1.774 1.220 0.174 RESID 53 (L): -0.512 -0.334 0.488 -1.045 -0.996 0.040 RESID 54 (V): 1.952 -0.175 -0.533 0.778 -0.253 -0.171 RESID 55 (V): -0.098 0.157 0.409 -0.548 -0.748 -0.428 RESID 56 (T): -4.782 0.639 -0.045 -1.658 0.088 0.045 RESID 57 (S): ----- 0.229 ----- 0.561 -0.816 -0.260 RESID 58 (T): ----- ----- ----- ----- ----- -0.691 RESID 59 (T): ----- 0.807 ----- -4.401 4.183 1.386 RESID 60 (G): ----- ----- ----- 0.943 ----- ----- RESID 61 (Q): ----- 0.073 -0.079 -1.663 -0.037 ----- RESID 62 (G): 3.348 ----- 0.167 0.952 ----- 0.705 RESID 63 (D): -1.812 -0.125 ----- 1.073 -1.054 -1.063 RESID 64 (L): ----- -0.178 ----- 1.679 -2.014 0.445 RESID 65 (P): ----- -0.154 ----- -0.367 -0.114 ----- RESID 66 (D): 0.053 -0.077 ----- 1.185 -0.177 -0.006 RESID 67 (S): ----- 0.026 0.550 0.176 0.040 ----- RESID 68 (I): -0.094 0.681 -1.776 -0.133 3.840 0.326 RESID 69 (V): 2.206 0.092 -0.137 -0.969 0.774 -0.897 RESID 70 (P): ----- -0.009 1.935 0.444 -0.632 ----- RESID 71 (L): -0.729 -0.220 -1.907 0.324 -0.292 0.580 RESID 72 (F): -0.294 -0.242 -1.142 0.049 0.919 -0.927 RESID 73 (Q): -0.713 -0.279 -0.786 -0.666 0.053 0.391 RESID 74 (G): -1.223 ----- -0.562 0.333 ----- -0.093 RESID 75 (I): 0.902 -0.302 1.506 0.398 0.556 0.020 RESID 76 (K): 0.835 -0.457 -0.337 0.444 0.440 0.170 RESID 77 (D): -2.913 -0.071 0.554 0.100 -0.636 0.213 RESID 78 (S): -3.496 0.333 -0.351 -0.499 0.744 0.272 RESID 79 (L): -0.083 0.396 -2.503 -2.377 -3.161 -0.511 RESID 80 (G): 2.015 ----- -0.029 -0.086 ----- -0.621 RESID 81 (F): 1.904 0.127 1.908 0.471 -1.332 0.620 RESID 82 (Q): 3.362 0.276 -0.865 2.290 2.390 1.915 RESID 83 (P): ----- 0.253 1.494 -0.557 -0.556 ----- RESID 84 (N): 3.524 -0.049 -0.090 -0.175 -0.697 0.305 RESID 85 (L): 1.879 -0.225 -0.021 0.885 -0.854 -0.282 RESID 86 (R): 5.017 0.100 -0.099 1.060 -0.565 -0.117 RESID 87 (Y): -0.034 0.964 -0.630 -1.042 3.385 0.542 RESID 88 (G): 1.735 ----- 0.832 0.205 ----- 0.095 RESID 89 (V): -0.508 0.152 -1.162 -0.713 -0.153 -0.942 RESID 90 (I): -0.567 0.060 -0.729 0.695 0.029 0.020 RESID 91 (A): -0.842 0.009 -1.804 -0.833 1.052 0.370 RESID 92 (L): ----- -0.121 0.294 0.623 -2.860 ----- RESID 93 (G): 2.031 ----- 0.082 -0.001 ----- -0.029 RESID 94 (D): -1.773 -0.279 -0.708 1.328 -0.301 -0.225 RESID 95 (S): 1.061 -0.406 -0.285 -0.294 -0.990 -0.671 RESID 96 (S): 2.339 -0.021 -1.246 0.053 -0.532 0.674 RESID 97 (Y): -0.939 0.403 -0.982 -2.725 0.763 -0.193 RESID 98 (V): -2.806 0.247 -1.213 -2.195 0.816 -0.496 RESID 99 (N): -0.388 -0.263 0.243 0.393 0.439 -0.232 RESID 100 (F): -4.329 0.104 -1.427 -1.887 0.133 0.026 RESID 101 (C): ----- -0.063 ----- 2.556 0.214 0.602 RESID 102 (N): ----- -0.220 ----- 1.329 -0.023 0.377 RESID 103 (G): ----- ----- -0.171 0.346 ----- ----- RESID 104 (G): -3.508 ----- -1.493 1.037 ----- -0.604 RESID 105 (K): -1.845 0.030 0.711 0.270 -0.423 0.015 RESID 106 (Q): 0.228 0.070 0.709 -0.043 0.285 0.251 RESID 107 (F): 3.135 -0.120 0.765 0.587 0.398 0.112 RESID 108 (D): -3.341 -0.168 -1.407 0.810 3.178 -0.091 RESID 109 (A): -3.347 -0.001 1.061 0.145 -0.486 0.090 RESID 110 (L): 0.547 0.087 -0.967 -0.074 1.048 -0.105 RESID 111 (L): 0.092 -0.058 0.527 0.549 -2.245 0.473 RESID 112 (Q): 1.091 -0.020 3.173 1.330 0.982 0.380 RESID 113 (E): 6.864 0.032 0.710 1.444 -0.186 0.485 RESID 114 (Q): -0.699 0.321 -2.253 -1.048 -4.741 0.054 RESID 115 (S): -0.355 -0.345 -1.303 1.972 -4.598 0.078 RESID 116 (A): -4.686 0.484 0.832 -0.394 0.595 -0.162 RESID 117 (Q): -0.460 -0.026 -1.276 0.415 -0.344 0.218 RESID 118 (R): 2.598 -0.043 1.171 -0.089 -0.951 -0.125 RESID 119 (V): 7.553 -0.154 0.658 0.020 -0.556 1.044 RESID 120 (G): 0.535 ----- -0.624 -1.166 ----- 0.411 RESID 121 (E): -1.168 -0.147 0.667 -0.248 0.503 0.022 RESID 122 (M): 2.133 -0.622 0.481 2.646 0.529 0.300 RESID 123 (L): 8.302 -0.070 -1.620 0.701 -2.486 0.556 RESID 124 (L): 1.229 0.409 0.194 0.429 -1.062 0.085 RESID 125 (I): -0.748 -0.092 -0.814 -0.970 -0.001 0.357 RESID 126 (D): -1.548 -0.434 0.597 -0.096 -1.277 0.609 RESID 127 (A): -0.262 -0.118 -0.346 -0.283 -0.199 0.477 RESID 128 (S): -1.485 0.009 -0.633 0.423 -0.241 0.068 RESID 129 (E): 1.035 -0.028 -0.091 -0.477 0.082 -0.306 RESID 130 (N): -2.086 0.050 -1.891 -0.572 -0.242 -0.183 RESID 131 (P): ----- -0.029 0.279 -0.188 0.440 ----- RESID 132 (E): -0.056 0.227 -0.990 -0.182 0.347 -0.377 RESID 133 (P): ----- -0.233 -0.778 0.337 0.187 ----- RESID 134 (E): 4.586 1.049 -0.489 -1.663 -2.104 1.824 RESID 135 (T): 1.602 0.010 0.365 -0.325 0.447 -0.070 RESID 136 (E): -2.965 0.208 -0.267 -1.765 1.761 -0.106 RESID 137 (S): 0.834 -0.199 -0.937 0.440 -1.716 0.557 RESID 138 (N): 2.297 -0.139 0.332 -0.369 -2.894 0.057 RESID 139 (P): ----- 0.062 1.569 0.248 -0.739 ----- RESID 140 (W): -1.886 -0.135 1.095 0.481 1.385 -0.421 RESID 141 (V): 3.944 0.056 -1.014 -0.505 -0.280 0.713 RESID 142 (E): -0.136 -0.167 0.011 -0.641 -0.132 0.488 RESID 143 (Q): -3.683 0.321 -0.245 0.739 0.644 -0.681 RESID 144 (W): 4.531 -0.602 -0.287 2.252 0.269 0.565 RESID 145 (G): -5.465 ----- 2.492 -0.349 ----- 0.381 RESID 146 (T): -1.803 0.182 -0.131 -0.747 0.856 -0.016 RESID 147 (L): 0.255 -0.119 0.332 -1.048 -0.175 -0.076 RESID 148 (L): -1.144 -0.034 -0.855 -0.459 -1.612 -0.401 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 119 Average Difference: -0.002 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 154 Average Difference: -0.012 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 132 Average Difference: 0.089 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 141 Average Difference: -0.059 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 127 Average Difference: 0.068 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 125 Average Difference: -0.054 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.688 -0.459 RESID 2 (A): C 173.315 173.315 175.908 -2.593 RESID 2 (A): CA 51.580 51.580 51.671 -0.091 RESID 2 (A): CB 20.223 20.223 20.082 0.140 RESID 3 (E): N 121.874 121.874 120.147 1.727 RESID 3 (E): HA 5.274 5.274 5.510 -0.236 RESID 3 (E): C 174.545 174.545 175.555 -1.010 RESID 3 (E): CA 55.850 55.850 55.629 0.221 RESID 3 (E): CB 31.720 31.720 31.774 -0.054 RESID 3 (E): H 8.696 8.696 8.803 -0.107 RESID 4 (I): N 120.672 120.672 125.451 -4.779 RESID 4 (I): HA 5.109 5.109 4.796 0.313 RESID 4 (I): C 175.463 175.463 174.733 0.730 RESID 4 (I): CA 59.833 59.833 60.163 -0.330 RESID 4 (I): CB 43.670 43.670 40.951 2.719 RESID 4 (I): H 8.860 8.860 9.267 -0.407 RESID 5 (G): N 119.310 119.310 114.271 5.039 RESID 5 (G): C 171.260 171.260 172.719 -1.459 RESID 5 (G): CA 43.820 43.820 43.168 0.652 RESID 5 (G): H 8.469 8.469 7.976 0.493 RESID 6 (I): N 126.915 126.915 125.810 1.105 RESID 6 (I): HA 5.190 5.190 4.827 0.363 RESID 6 (I): C 173.901 173.901 174.394 -0.493 RESID 6 (I): CA 60.000 60.000 60.591 -0.591 RESID 6 (I): CB 38.000 38.000 39.408 -1.408 RESID 6 (I): H 9.056 9.056 9.069 -0.013 RESID 7 (F): N 127.354 127.354 127.719 -0.365 RESID 7 (F): HA 4.512 4.512 5.209 -0.697 RESID 7 (F): C 174.230 174.230 174.997 -0.767 RESID 7 (F): CA 58.410 58.410 56.573 1.837 RESID 7 (F): CB 41.728 41.728 40.089 1.639 RESID 7 (F): H 8.960 8.960 9.407 -0.447 RESID 8 (V): HA 5.060 5.060 4.900 0.160 RESID 8 (V): C 175.450 175.450 175.983 -0.533 RESID 8 (V): CA 61.200 61.200 59.734 1.466 RESID 8 (V): CB 34.437 34.437 34.263 0.174 RESID 9 (G): N 115.000 115.000 118.102 -3.102 RESID 9 (G): C 173.150 173.150 173.702 -0.552 RESID 9 (G): CA 45.000 45.000 44.573 0.427 RESID 9 (G): H 9.393 9.393 8.879 0.514 RESID 12 (Y): HA 4.695 4.695 4.559 0.136 RESID 12 (Y): C 176.560 176.560 177.129 -0.569 RESID 12 (Y): CA 57.750 57.750 58.901 -1.151 RESID 12 (Y): CB 38.000 38.000 38.423 -0.423 RESID 13 (G): N 109.870 109.870 112.773 -2.903 RESID 13 (G): C 175.930 175.930 175.159 0.771 RESID 13 (G): CA 46.000 46.000 45.227 0.773 RESID 13 (G): H 8.500 8.500 8.622 -0.122 RESID 17 (L): HA 4.230 4.230 4.500 -0.270 RESID 17 (L): C 179.210 179.210 176.728 2.482 RESID 17 (L): CA 58.400 58.400 56.300 2.100 RESID 17 (L): CB 41.300 41.300 43.137 -1.837 RESID 18 (V): N 117.231 117.231 121.628 -4.397 RESID 18 (V): HA 3.323 3.323 3.611 -0.288 RESID 18 (V): C 178.460 178.460 177.545 0.915 RESID 18 (V): CA 66.866 66.866 66.364 0.502 RESID 18 (V): CB 31.460 31.460 30.866 0.594 RESID 18 (V): H 7.645 7.645 7.584 0.061 RESID 19 (A): N 121.820 121.820 121.382 0.438 RESID 19 (A): HA 3.816 3.816 3.919 -0.103 RESID 19 (A): C 178.180 178.180 179.128 -0.948 RESID 19 (A): CA 55.576 55.576 55.533 0.043 RESID 19 (A): CB 20.000 20.000 18.007 1.993 RESID 19 (A): H 8.010 8.010 8.554 -0.544 RESID 20 (E): N 118.960 118.960 118.865 0.095 RESID 20 (E): HA 4.016 4.016 4.038 -0.022 RESID 20 (E): C 180.950 180.950 178.904 2.046 RESID 20 (E): CA 59.666 59.666 58.778 0.888 RESID 20 (E): CB 29.300 29.300 29.301 -0.001 RESID 20 (E): H 8.700 8.700 7.942 0.758 RESID 21 (E): N 121.371 121.371 120.323 1.048 RESID 21 (E): HA 4.044 4.044 4.049 -0.005 RESID 21 (E): C 179.419 179.419 178.891 0.528 RESID 21 (E): CA 59.310 59.310 59.188 0.122 RESID 21 (E): CB 29.561 29.561 29.303 0.258 RESID 21 (E): H 8.632 8.632 8.153 0.479 RESID 22 (A): N 121.329 121.329 122.739 -1.410 RESID 22 (A): HA 4.058 4.058 4.063 -0.005 RESID 22 (A): C 178.823 178.823 179.386 -0.563 RESID 22 (A): CA 54.677 54.677 55.643 -0.966 RESID 22 (A): CB 17.643 17.643 18.092 -0.449 RESID 22 (A): H 8.182 8.182 8.581 -0.399 RESID 23 (E): N 119.035 119.035 119.570 -0.535 RESID 23 (E): HA 3.404 3.404 4.028 -0.624 RESID 23 (E): C 178.375 178.375 178.629 -0.254 RESID 23 (E): CA 60.308 60.308 59.746 0.562 RESID 23 (E): CB 28.930 28.930 29.489 -0.559 RESID 23 (E): H 8.387 8.387 8.423 -0.036 RESID 24 (A): N 122.207 122.207 122.286 -0.079 RESID 24 (A): HA 4.030 4.030 4.101 -0.071 RESID 24 (A): C 181.132 181.132 179.932 1.200 RESID 24 (A): CA 55.487 55.487 55.067 0.420 RESID 24 (A): CB 18.000 18.000 18.585 -0.585 RESID 24 (A): H 7.535 7.535 7.901 -0.366 RESID 25 (I): N 121.059 121.059 120.028 1.031 RESID 25 (I): HA 3.664 3.664 3.736 -0.072 RESID 25 (I): C 178.419 178.419 177.892 0.527 RESID 25 (I): CA 65.108 65.108 65.883 -0.775 RESID 25 (I): CB 38.963 38.963 38.168 0.795 RESID 25 (I): H 7.800 7.800 8.529 -0.729 RESID 26 (L): N 119.307 119.307 120.887 -1.580 RESID 26 (L): HA 4.176 4.176 4.099 0.077 RESID 26 (L): C 179.863 179.863 179.567 0.296 RESID 26 (L): CA 57.946 57.946 58.315 -0.369 RESID 26 (L): CB 41.140 41.140 41.150 -0.010 RESID 26 (L): H 8.509 8.509 8.586 -0.077 RESID 27 (T): N 117.830 117.830 115.989 1.841 RESID 27 (T): HA 4.524 4.524 4.331 0.193 RESID 27 (T): C 179.027 179.027 176.372 2.655 RESID 27 (T): CA 66.000 66.000 66.578 -0.578 RESID 27 (T): CB 68.600 68.600 68.635 -0.035 RESID 27 (T): H 8.796 8.796 8.501 0.295 RESID 28 (A): N 126.313 126.313 122.592 3.721 RESID 28 (A): HA 4.205 4.205 4.130 0.075 RESID 28 (A): C 179.360 179.360 179.719 -0.359 RESID 28 (A): CA 55.000 55.000 54.317 0.683 RESID 28 (A): CB 17.650 17.650 18.196 -0.546 RESID 28 (A): H 7.832 7.832 7.875 -0.043 RESID 29 (Q): N 115.527 115.527 116.458 -0.931 RESID 29 (Q): HA 4.127 4.127 4.137 -0.010 RESID 29 (Q): C 176.547 176.547 177.028 -0.481 RESID 29 (Q): CA 56.563 56.563 56.899 -0.336 RESID 29 (Q): CB 29.410 29.410 29.606 -0.196 RESID 29 (Q): H 7.353 7.353 8.283 -0.930 RESID 30 (G): N 105.961 105.961 104.047 1.914 RESID 30 (G): C 174.785 174.785 173.866 0.919 RESID 30 (G): CA 44.500 44.500 44.654 -0.154 RESID 30 (G): H 7.923 7.923 7.684 0.239 RESID 31 (H): N 119.471 119.471 118.897 0.574 RESID 31 (H): HA 4.835 4.835 4.735 0.100 RESID 31 (H): C 174.665 174.665 173.800 0.865 RESID 31 (H): CA 55.842 55.842 55.145 0.697 RESID 31 (H): CB 32.000 32.000 32.046 -0.046 RESID 31 (H): H 7.558 7.558 8.088 -0.530 RESID 32 (K): N 121.854 121.854 121.151 0.703 RESID 32 (K): HA 4.723 4.723 4.565 0.158 RESID 32 (K): C 174.466 174.466 174.411 0.055 RESID 32 (K): CA 54.865 54.865 54.650 0.215 RESID 32 (K): CB 32.960 32.960 32.537 0.423 RESID 32 (K): H 8.665 8.665 8.887 -0.222 RESID 33 (A): N 130.188 130.188 129.510 0.678 RESID 33 (A): HA 5.818 5.818 5.614 0.204 RESID 33 (A): C 175.567 175.567 176.357 -0.790 RESID 33 (A): CA 49.976 49.976 50.649 -0.673 RESID 33 (A): CB 22.297 22.297 21.601 0.696 RESID 33 (A): H 8.837 8.837 7.941 0.896 RESID 34 (T): N 117.164 117.164 116.120 1.044 RESID 34 (T): HA 4.359 4.359 4.566 -0.207 RESID 34 (T): C 171.315 171.315 172.845 -1.530 RESID 34 (T): CA 61.840 61.840 61.161 0.679 RESID 34 (T): CB 71.800 71.800 72.290 -0.490 RESID 34 (T): H 7.826 7.826 8.802 -0.976 RESID 35 (V): N 126.650 126.650 122.323 4.327 RESID 35 (V): HA 4.183 4.183 4.560 -0.377 RESID 35 (V): C 174.675 174.675 175.178 -0.503 RESID 35 (V): CA 61.928 61.928 61.628 0.300 RESID 35 (V): CB 32.650 32.650 32.630 0.020 RESID 35 (V): H 8.496 8.496 8.308 0.188 RESID 36 (F): N 127.630 127.630 125.808 1.822 RESID 36 (F): HA 4.551 4.551 4.695 -0.144 RESID 36 (F): C 174.347 174.347 174.318 0.029 RESID 36 (F): CA 57.482 57.482 56.535 0.947 RESID 36 (F): CB 40.165 40.165 40.652 -0.487 RESID 36 (F): H 9.164 9.164 9.237 -0.073 RESID 37 (E): N 123.516 123.516 123.796 -0.280 RESID 37 (E): HA 4.470 4.470 4.357 0.113 RESID 37 (E): C 175.954 175.954 176.161 -0.207 RESID 37 (E): CA 55.719 55.719 56.009 -0.290 RESID 37 (E): CB 31.460 31.460 30.785 0.675 RESID 37 (E): H 8.455 8.455 8.688 -0.233 RESID 38 (D): N 120.395 120.395 121.797 -1.402 RESID 38 (D): HA 4.833 4.833 4.332 0.501 RESID 38 (D): C 173.920 173.920 174.376 -0.456 RESID 38 (D): CA 54.477 54.477 54.113 0.364 RESID 38 (D): CB 40.604 40.604 40.453 0.151 RESID 38 (D): H 9.602 9.602 8.176 1.426 RESID 39 (P): HA 4.680 4.680 4.513 0.167 RESID 39 (P): C 176.274 176.274 176.375 -0.101 RESID 39 (P): CA 62.984 62.984 63.689 -0.705 RESID 39 (P): CB 34.400 34.400 32.759 1.641 RESID 40 (E): N 119.026 119.026 122.326 -3.300 RESID 40 (E): HA 4.728 4.728 4.460 0.268 RESID 40 (E): C 177.827 177.827 177.451 0.376 RESID 40 (E): CA 53.970 53.970 55.221 -1.251 RESID 40 (E): CB 33.400 33.400 31.006 2.394 RESID 40 (E): H 9.178 9.178 8.760 0.418 RESID 41 (L): N 123.708 123.708 125.091 -1.383 RESID 41 (L): HA 3.894 3.894 4.144 -0.250 RESID 41 (L): C 178.730 178.730 178.208 0.522 RESID 41 (L): CA 58.407 58.407 57.830 0.577 RESID 41 (L): CB 41.653 41.653 41.804 -0.151 RESID 41 (L): H 9.160 9.160 8.818 0.342 RESID 42 (S): N 110.500 110.500 114.343 -3.843 RESID 42 (S): HA 4.010 4.010 4.286 -0.276 RESID 42 (S): C 176.300 176.300 175.051 1.249 RESID 42 (S): CA 61.600 61.600 60.769 0.831 RESID 42 (S): CB 62.140 62.140 62.800 -0.660 RESID 42 (S): H 8.415 8.415 8.568 -0.153 RESID 43 (D): N 119.770 119.770 120.354 -0.584 RESID 43 (D): HA 4.457 4.457 4.799 -0.342 RESID 43 (D): C 176.150 176.150 176.109 0.041 RESID 43 (D): CA 56.750 56.750 55.114 1.637 RESID 43 (D): CB 42.700 42.700 41.288 1.412 RESID 43 (D): H 7.690 7.690 7.906 -0.216 RESID 44 (W): N 118.500 118.500 121.204 -2.704 RESID 44 (W): HA 4.210 4.210 4.283 -0.073 RESID 44 (W): C 177.150 177.150 177.595 -0.445 RESID 44 (W): CA 59.387 59.387 58.689 0.698 RESID 44 (W): CB 30.310 30.310 30.189 0.120 RESID 44 (W): H 7.464 7.464 7.361 0.103 RESID 45 (L): N 114.100 114.100 120.997 -6.897 RESID 45 (L): HA 4.175 4.175 4.057 0.118 RESID 45 (L): C 176.300 176.300 175.617 0.683 RESID 45 (L): CA 59.560 59.560 60.251 -0.691 RESID 45 (L): CB 39.220 39.220 39.470 -0.250 RESID 45 (L): H 7.550 7.550 8.373 -0.823 RESID 46 (P): HA 4.380 4.380 4.233 0.147 RESID 46 (P): C 176.799 176.799 177.187 -0.388 RESID 46 (P): CA 65.287 65.287 64.749 0.538 RESID 46 (P): CB 31.600 31.600 31.059 0.541 RESID 47 (Y): N 113.790 113.790 115.879 -2.089 RESID 47 (Y): HA 4.120 4.120 4.690 -0.570 RESID 47 (Y): C 175.730 175.730 177.660 -1.930 RESID 47 (Y): CA 59.200 59.200 57.367 1.833 RESID 47 (Y): CB 38.016 38.016 37.322 0.694 RESID 47 (Y): H 8.291 8.291 8.363 -0.072 RESID 48 (Q): N 116.524 116.524 120.365 -3.841 RESID 48 (Q): HA 3.885 3.885 3.984 -0.099 RESID 48 (Q): C 174.381 174.381 176.452 -2.071 RESID 48 (Q): CA 59.826 59.826 59.471 0.355 RESID 48 (Q): CB 31.000 31.000 29.124 1.876 RESID 48 (Q): H 7.300 7.300 7.478 -0.178 RESID 49 (D): N 114.657 114.657 113.358 1.299 RESID 49 (D): HA 4.687 4.687 4.563 0.124 RESID 49 (D): C 176.307 176.307 175.859 0.448 RESID 49 (D): CA 51.735 51.735 53.857 -2.122 RESID 49 (D): CB 40.200 40.200 40.455 -0.254 RESID 49 (D): H 7.854 7.854 8.396 -0.542 RESID 50 (K): N 123.514 123.514 119.295 4.219 RESID 50 (K): HA 4.590 4.590 4.425 0.165 RESID 50 (K): C 172.964 172.964 175.090 -2.126 RESID 50 (K): CA 54.693 54.693 54.593 0.100 RESID 50 (K): CB 33.355 33.355 34.083 -0.728 RESID 50 (K): H 7.833 7.833 7.381 0.452 RESID 51 (Y): N 118.375 118.375 116.239 2.136 RESID 51 (Y): HA 6.055 6.055 5.589 0.466 RESID 51 (Y): C 175.875 175.875 176.039 -0.164 RESID 51 (Y): CA 56.421 56.421 56.742 -0.321 RESID 51 (Y): CB 42.477 42.477 41.623 0.854 RESID 51 (Y): H 7.745 7.745 8.536 -0.791 RESID 52 (V): N 112.527 112.527 115.099 -2.572 RESID 52 (V): HA 5.500 5.500 4.968 0.532 RESID 52 (V): C 173.910 173.910 174.139 -0.229 RESID 52 (V): CA 58.696 58.696 60.779 -2.083 RESID 52 (V): CB 36.492 36.492 35.616 0.876 RESID 52 (V): H 8.673 8.673 8.494 0.179 RESID 53 (L): N 124.294 124.294 123.885 0.409 RESID 53 (L): HA 4.900 4.900 5.103 -0.203 RESID 53 (L): C 175.070 175.070 174.347 0.723 RESID 53 (L): CA 52.566 52.566 53.483 -0.917 RESID 53 (L): CB 45.230 45.230 46.556 -1.326 RESID 53 (L): H 9.137 9.137 9.152 -0.015 RESID 54 (V): N 127.850 127.850 126.172 1.678 RESID 54 (V): HA 4.510 4.510 4.806 -0.296 RESID 54 (V): C 174.030 174.030 174.505 -0.475 RESID 54 (V): CA 61.825 61.825 60.768 1.057 RESID 54 (V): CB 32.691 32.691 34.053 -1.362 RESID 54 (V): H 8.619 8.619 8.545 0.074 RESID 55 (V): N 127.181 127.181 127.691 -0.510 RESID 55 (V): HA 5.085 5.085 4.965 0.120 RESID 55 (V): C 174.942 174.942 174.408 0.534 RESID 55 (V): CA 60.069 60.069 60.422 -0.353 RESID 55 (V): CB 33.222 33.222 34.456 -1.234 RESID 55 (V): H 8.578 8.578 8.375 0.203 RESID 56 (T): N 117.420 117.420 121.853 -4.433 RESID 56 (T): HA 5.590 5.590 4.682 0.908 RESID 56 (T): C 172.640 172.640 172.667 -0.027 RESID 56 (T): CA 59.359 59.359 60.944 -1.585 RESID 56 (T): CB 70.715 70.715 70.957 -0.242 RESID 56 (T): H 8.710 8.710 8.549 0.161 RESID 57 (S): HA 5.250 5.250 5.033 0.217 RESID 57 (S): CA 57.730 57.730 57.590 0.140 RESID 57 (S): CB 64.500 64.500 65.387 -0.887 RESID 57 (S): H 8.075 8.075 8.715 -0.640 RESID 58 (T): H 7.900 7.900 8.770 -0.870 RESID 59 (T): HA 4.900 4.900 4.030 0.870 RESID 59 (T): CA 61.200 61.200 64.550 -3.350 RESID 59 (T): CB 73.400 73.400 69.158 4.242 RESID 59 (T): H 9.230 9.230 7.723 1.507 RESID 60 (G): CA 46.500 46.500 44.256 2.244 RESID 61 (Q): HA 4.406 4.406 3.982 0.424 RESID 61 (Q): C 175.950 175.950 175.894 0.056 RESID 61 (Q): CA 55.350 55.350 56.813 -1.463 RESID 61 (Q): CB 29.160 29.160 27.739 1.421 RESID 62 (G): N 108.420 108.420 103.787 4.633 RESID 62 (G): C 173.134 173.134 174.044 -0.910 RESID 62 (G): CA 45.784 45.784 44.758 1.026 RESID 62 (G): H 8.073 8.073 8.469 -0.396 RESID 63 (D): N 118.400 118.400 120.276 -1.876 RESID 63 (D): HA 4.780 4.780 4.767 0.013 RESID 63 (D): CA 53.296 53.296 52.744 0.552 RESID 63 (D): CB 42.740 42.740 42.432 0.308 RESID 63 (D): H 7.248 7.248 7.892 -0.644 RESID 64 (L): HA 4.400 4.400 4.535 -0.135 RESID 64 (L): CA 53.150 53.150 51.683 1.467 RESID 64 (L): CB 41.687 41.687 43.235 -1.548 RESID 64 (L): H 8.445 8.445 7.956 0.489 RESID 65 (P): HA 4.293 4.293 4.354 -0.061 RESID 65 (P): CA 62.344 62.344 63.189 -0.845 RESID 65 (P): CB 32.480 32.480 32.527 -0.047 RESID 66 (D): N 121.200 121.200 121.826 -0.626 RESID 66 (D): HA 4.260 4.260 4.300 -0.040 RESID 66 (D): CA 57.630 57.630 56.517 1.113 RESID 66 (D): CB 40.800 40.800 40.637 0.163 RESID 66 (D): H 8.605 8.605 8.768 -0.163 RESID 67 (S): HA 4.292 4.292 4.249 0.043 RESID 67 (S): C 175.650 175.650 175.350 0.300 RESID 67 (S): CA 60.500 60.500 60.614 -0.114 RESID 67 (S): CB 63.530 63.530 63.732 -0.202 RESID 68 (I): N 120.550 120.550 121.191 -0.641 RESID 68 (I): HA 5.110 5.110 4.419 0.691 RESID 68 (I): C 174.713 174.713 176.672 -1.959 RESID 68 (I): CA 60.400 60.400 61.144 -0.744 RESID 68 (I): CB 43.240 43.240 39.140 4.100 RESID 68 (I): H 7.870 7.870 7.577 0.293 RESID 69 (V): N 125.740 125.740 123.469 2.271 RESID 69 (V): HA 3.745 3.745 3.710 0.035 RESID 69 (V): C 174.500 174.500 174.878 -0.378 RESID 69 (V): CA 68.550 68.550 69.538 -0.988 RESID 69 (V): CB 30.130 30.130 29.172 0.958 RESID 69 (V): H 7.428 7.428 8.578 -1.150 RESID 70 (P): HA 4.292 4.292 4.331 -0.039 RESID 70 (P): C 180.820 180.820 178.586 2.234 RESID 70 (P): CA 66.470 66.470 66.100 0.370 RESID 70 (P): CB 30.657 30.657 31.245 -0.588 RESID 71 (L): N 119.467 119.467 119.954 -0.487 RESID 71 (L): HA 3.845 3.845 4.012 -0.167 RESID 71 (L): C 176.489 176.489 178.387 -1.898 RESID 71 (L): CA 58.207 58.207 57.858 0.349 RESID 71 (L): CB 41.486 41.486 41.765 -0.279 RESID 71 (L): H 7.918 7.918 7.605 0.313 RESID 72 (F): N 119.361 119.361 119.582 -0.221 RESID 72 (F): HA 3.145 3.145 3.315 -0.170 RESID 72 (F): C 175.968 175.968 177.086 -1.118 RESID 72 (F): CA 61.821 61.821 61.779 0.042 RESID 72 (F): CB 39.547 39.547 38.695 0.852 RESID 72 (F): H 7.903 7.903 8.805 -0.902 RESID 73 (Q): N 116.100 116.100 116.757 -0.657 RESID 73 (Q): HA 3.527 3.527 3.766 -0.239 RESID 73 (Q): C 177.871 177.871 178.545 -0.674 RESID 73 (Q): CA 58.140 58.140 58.931 -0.791 RESID 73 (Q): CB 28.147 28.147 28.492 -0.345 RESID 73 (Q): H 9.042 9.042 8.609 0.433 RESID 74 (G): N 107.110 107.110 108.586 -1.476 RESID 74 (G): C 175.894 175.894 176.127 -0.233 RESID 74 (G): CA 47.280 47.280 46.921 0.359 RESID 74 (G): H 8.045 8.045 8.171 -0.126 RESID 75 (I): N 123.629 123.629 122.753 0.876 RESID 75 (I): HA 3.050 3.050 3.342 -0.292 RESID 75 (I): C 178.622 178.622 177.120 1.502 RESID 75 (I): CA 65.257 65.257 64.884 0.373 RESID 75 (I): CB 37.968 37.968 37.444 0.524 RESID 75 (I): H 8.174 8.174 8.045 0.129 RESID 76 (K): N 119.363 119.363 118.693 0.670 RESID 76 (K): HA 3.305 3.305 3.748 -0.443 RESID 76 (K): C 177.909 177.909 178.238 -0.329 RESID 76 (K): CA 59.705 59.705 59.295 0.410 RESID 76 (K): CB 32.350 32.350 31.889 0.461 RESID 76 (K): H 7.600 7.600 7.425 0.175 RESID 77 (D): N 115.190 115.190 118.026 -2.836 RESID 77 (D): HA 4.482 4.482 4.549 -0.067 RESID 77 (D): C 178.825 178.825 178.062 0.763 RESID 77 (D): CA 56.280 56.280 56.099 0.181 RESID 77 (D): CB 41.190 41.190 41.690 -0.500 RESID 77 (D): H 8.482 8.482 8.220 0.262 RESID 78 (S): N 112.576 112.576 115.867 -3.291 RESID 78 (S): HA 4.728 4.728 4.375 0.353 RESID 78 (S): C 174.556 174.556 175.004 -0.448 RESID 78 (S): CA 60.045 60.045 59.867 0.178 RESID 78 (S): CB 64.643 64.643 64.004 0.639 RESID 78 (S): H 8.273 8.273 7.979 0.294 RESID 79 (L): N 120.833 120.833 121.140 -0.307 RESID 79 (L): HA 4.815 4.815 4.388 0.427 RESID 79 (L): C 176.251 176.251 178.747 -2.496 RESID 79 (L): CA 53.960 53.960 56.231 -2.271 RESID 79 (L): CB 39.196 39.196 42.157 -2.961 RESID 79 (L): H 7.025 7.025 7.597 -0.572 RESID 80 (G): N 108.861 108.861 106.951 1.910 RESID 80 (G): C 173.623 173.623 173.634 -0.011 RESID 80 (G): CA 46.229 46.229 46.420 -0.191 RESID 80 (G): H 7.499 7.499 8.188 -0.689 RESID 81 (F): N 121.441 121.441 119.372 2.069 RESID 81 (F): HA 5.060 5.060 4.680 0.380 RESID 81 (F): C 174.411 174.411 172.417 1.994 RESID 81 (F): CA 57.211 57.211 57.189 0.022 RESID 81 (F): CB 40.620 40.620 41.919 -1.300 RESID 81 (F): H 8.018 8.018 7.365 0.653 RESID 82 (Q): N 126.480 126.480 120.986 5.494 RESID 82 (Q): HA 4.890 4.890 4.739 0.151 RESID 82 (Q): C 172.700 172.700 173.686 -0.986 RESID 82 (Q): CA 54.177 54.177 52.152 2.025 RESID 82 (Q): CB 32.600 32.600 31.134 1.466 RESID 82 (Q): H 9.588 9.588 7.302 2.286 RESID 83 (P): HA 4.373 4.373 4.338 0.035 RESID 83 (P): C 178.163 178.163 176.648 1.515 RESID 83 (P): CA 63.691 63.691 64.506 -0.815 RESID 83 (P): CB 31.865 31.865 32.548 -0.683 RESID 84 (N): N 116.900 116.900 115.428 1.472 RESID 84 (N): HA 4.769 4.769 4.754 0.015 RESID 84 (N): C 173.332 173.332 173.574 -0.242 RESID 84 (N): CA 52.560 52.560 53.116 -0.556 RESID 84 (N): CB 39.260 39.260 39.993 -0.734 RESID 84 (N): H 8.578 8.578 7.988 0.590 RESID 85 (L): N 124.380 124.380 122.217 2.163 RESID 85 (L): HA 4.046 4.046 4.178 -0.132 RESID 85 (L): C 175.880 175.880 175.761 0.119 RESID 85 (L): CA 55.842 55.842 54.992 0.850 RESID 85 (L): CB 42.300 42.300 42.978 -0.678 RESID 85 (L): H 7.240 7.240 7.554 -0.314 RESID 86 (R): N 128.715 128.715 123.880 4.835 RESID 86 (R): HA 5.794 5.794 5.385 0.409 RESID 86 (R): C 175.554 175.554 175.055 0.499 RESID 86 (R): CA 54.442 54.442 53.627 0.815 RESID 86 (R): CB 32.873 32.873 33.940 -1.067 RESID 86 (R): H 7.732 7.732 7.945 -0.213 RESID 87 (Y): N 117.420 117.420 120.316 -2.896 RESID 87 (Y): HA 6.765 6.765 5.560 1.205 RESID 87 (Y): C 172.931 172.931 173.163 -0.232 RESID 87 (Y): CA 55.261 55.261 56.565 -1.304 RESID 87 (Y): CB 44.938 44.938 41.715 3.223 RESID 87 (Y): H 8.783 8.783 8.410 0.373 RESID 88 (G): N 107.765 107.765 105.328 2.437 RESID 88 (G): C 172.621 172.621 171.135 1.486 RESID 88 (G): CA 43.861 43.861 43.028 0.833 RESID 88 (G): H 8.905 8.905 8.385 0.520 RESID 89 (V): N 118.180 118.180 118.331 -0.151 RESID 89 (V): HA 5.001 5.001 4.503 0.498 RESID 89 (V): C 172.939 172.939 173.714 -0.775 RESID 89 (V): CA 60.999 60.999 60.610 0.389 RESID 89 (V): CB 36.398 36.398 35.532 0.866 RESID 89 (V): H 7.499 7.499 8.185 -0.686 RESID 90 (I): N 125.000 125.000 125.802 -0.802 RESID 90 (I): HA 4.127 4.127 4.043 0.084 RESID 90 (I): C 173.099 173.099 173.620 -0.521 RESID 90 (I): CA 60.488 60.488 59.793 0.695 RESID 90 (I): CB 40.398 40.398 40.068 0.330 RESID 90 (I): H 8.810 8.810 8.747 0.063 RESID 91 (A): N 129.036 129.036 129.706 -0.670 RESID 91 (A): HA 5.326 5.326 5.334 -0.008 RESID 91 (A): C 174.000 174.000 175.733 -1.733 RESID 91 (A): CA 49.000 49.000 49.642 -0.643 RESID 91 (A): CB 22.100 22.100 21.176 0.924 RESID 91 (A): H 9.253 9.253 8.935 0.318 RESID 92 (L): HA 4.931 4.931 5.092 -0.161 RESID 92 (L): C 177.366 177.366 176.916 0.450 RESID 92 (L): CA 54.917 54.917 54.272 0.645 RESID 92 (L): CB 43.400 43.400 46.259 -2.859 RESID 93 (G): N 110.663 110.663 108.883 1.780 RESID 93 (G): C 172.029 172.029 171.877 0.152 RESID 93 (G): CA 45.730 45.730 45.977 -0.247 RESID 93 (G): H 8.687 8.687 8.818 -0.131 RESID 94 (D): N 119.304 119.304 120.678 -1.374 RESID 94 (D): HA 5.260 5.260 5.462 -0.202 RESID 94 (D): C 176.978 176.978 176.948 0.030 RESID 94 (D): CA 53.607 53.607 52.092 1.515 RESID 94 (D): CB 43.000 43.000 42.422 0.578 RESID 94 (D): H 8.129 8.129 8.366 -0.237 RESID 95 (S): N 123.897 123.897 122.433 1.464 RESID 95 (S): HA 3.895 3.895 4.069 -0.174 RESID 95 (S): C 175.243 175.243 175.096 0.147 RESID 95 (S): CA 60.183 60.183 58.828 1.355 RESID 95 (S): CB 61.700 61.700 62.468 -0.768 RESID 95 (S): H 8.878 8.878 9.302 -0.424 RESID 96 (S): N 119.248 119.248 116.261 2.987 RESID 96 (S): HA 4.209 4.209 4.265 -0.056 RESID 96 (S): C 173.900 173.900 175.357 -1.457 RESID 96 (S): CA 60.197 60.197 59.301 0.896 RESID 96 (S): CB 63.000 63.000 63.403 -0.403 RESID 96 (S): H 9.124 9.124 8.266 0.858 RESID 97 (Y): N 120.889 120.889 121.334 -0.445 RESID 97 (Y): HA 4.888 4.888 4.387 0.501 RESID 97 (Y): C 175.972 175.972 177.622 -1.650 RESID 97 (Y): CA 55.750 55.750 58.854 -3.104 RESID 97 (Y): CB 39.820 39.820 38.998 0.822 RESID 97 (Y): H 7.664 7.664 7.872 -0.208 RESID 98 (V): N 116.952 116.952 120.546 -3.594 RESID 98 (V): HA 4.060 4.060 3.813 0.247 RESID 98 (V): C 175.969 175.969 176.693 -0.724 RESID 98 (V): CA 62.840 62.840 65.085 -2.245 RESID 98 (V): CB 32.600 32.600 31.478 1.122 RESID 98 (V): H 7.970 7.970 8.480 -0.510 RESID 99 (N): N 118.156 118.156 118.048 0.108 RESID 99 (N): HA 4.511 4.511 4.769 -0.258 RESID 99 (N): C 174.329 174.329 174.267 0.062 RESID 99 (N): CA 53.031 53.031 51.869 1.162 RESID 99 (N): CB 37.238 37.238 36.313 0.925 RESID 99 (N): H 8.296 8.296 8.379 -0.083 RESID 100 (F): N 118.649 118.649 122.613 -3.964 RESID 100 (F): HA 4.415 4.415 4.326 0.089 RESID 100 (F): C 174.400 174.400 176.000 -1.600 RESID 100 (F): CA 58.190 58.190 60.029 -1.839 RESID 100 (F): CB 39.679 39.679 39.432 0.247 RESID 100 (F): H 7.855 7.855 7.758 0.097 RESID 101 (C): HA 3.585 3.585 3.718 -0.133 RESID 101 (C): CA 62.740 62.740 60.053 2.687 RESID 101 (C): CB 26.000 26.000 25.662 0.338 RESID 101 (C): H 9.240 9.240 8.704 0.536 RESID 102 (N): HA 4.220 4.220 4.364 -0.144 RESID 102 (N): CA 57.200 57.200 56.045 1.155 RESID 102 (N): CB 38.600 38.600 38.692 -0.092 RESID 102 (N): H 8.300 8.300 7.962 0.338 RESID 103 (G): C 175.690 175.690 175.714 -0.024 RESID 103 (G): CA 47.350 47.350 47.071 0.279 RESID 104 (G): N 106.150 106.150 109.867 -3.717 RESID 104 (G): C 174.570 174.570 176.218 -1.648 RESID 104 (G): CA 47.350 47.350 46.443 0.907 RESID 104 (G): H 7.108 7.108 7.627 -0.519 RESID 105 (K): N 120.732 120.732 122.424 -1.692 RESID 105 (K): HA 3.937 3.937 3.952 -0.015 RESID 105 (K): C 179.706 179.706 179.052 0.654 RESID 105 (K): CA 60.308 60.308 60.014 0.294 RESID 105 (K): CB 31.797 31.797 32.230 -0.433 RESID 105 (K): H 7.708 7.708 7.591 0.117 RESID 106 (Q): N 119.087 119.087 118.578 0.509 RESID 106 (Q): HA 4.142 4.142 4.150 -0.008 RESID 106 (Q): C 179.418 179.418 178.782 0.636 RESID 106 (Q): CA 58.875 58.875 58.440 0.435 RESID 106 (Q): CB 28.759 28.759 28.226 0.533 RESID 106 (Q): H 8.738 8.738 8.414 0.324 RESID 107 (F): N 123.088 123.088 120.671 2.417 RESID 107 (F): HA 4.250 4.250 4.406 -0.156 RESID 107 (F): C 178.403 178.403 177.829 0.574 RESID 107 (F): CA 62.185 62.185 62.283 -0.098 RESID 107 (F): CB 39.451 39.451 39.103 0.348 RESID 107 (F): H 7.922 7.922 8.302 -0.380 RESID 108 (D): N 117.118 117.118 120.371 -3.253 RESID 108 (D): HA 4.374 4.374 4.655 -0.281 RESID 108 (D): C 176.973 176.973 178.341 -1.368 RESID 108 (D): CA 58.429 58.429 57.422 1.007 RESID 108 (D): CB 44.123 44.123 41.016 3.107 RESID 108 (D): H 8.305 8.305 8.480 -0.175 RESID 109 (A): N 118.590 118.590 122.184 -3.594 RESID 109 (A): HA 4.050 4.050 4.140 -0.090 RESID 109 (A): C 180.430 180.430 179.754 0.676 RESID 109 (A): CA 55.196 55.196 54.880 0.316 RESID 109 (A): CB 18.107 18.107 18.365 -0.258 RESID 109 (A): H 8.332 8.332 8.175 0.157 RESID 110 (L): N 120.402 120.402 120.524 -0.122 RESID 110 (L): HA 4.085 4.085 3.851 0.234 RESID 110 (L): C 177.801 177.801 178.876 -1.075 RESID 110 (L): CA 57.640 57.640 57.512 0.128 RESID 110 (L): CB 41.756 41.756 40.918 0.838 RESID 110 (L): H 7.868 7.868 7.715 0.153 RESID 111 (L): N 116.945 116.945 116.867 0.078 RESID 111 (L): HA 3.718 3.718 3.723 -0.005 RESID 111 (L): C 179.838 179.838 179.127 0.711 RESID 111 (L): CA 57.965 57.965 57.810 0.154 RESID 111 (L): CB 38.860 38.860 41.032 -2.172 RESID 111 (L): H 7.704 7.704 7.522 0.182 RESID 112 (Q): N 118.484 118.484 116.568 1.916 RESID 112 (Q): HA 4.141 4.141 4.202 -0.061 RESID 112 (Q): C 181.218 181.218 178.327 2.891 RESID 112 (Q): CA 58.966 58.966 57.854 1.112 RESID 112 (Q): CB 29.260 29.260 28.349 0.911 RESID 112 (Q): H 8.441 8.441 7.939 0.502 RESID 113 (E): N 122.905 122.905 117.665 5.240 RESID 113 (E): HA 4.181 4.181 4.112 0.069 RESID 113 (E): C 178.001 178.001 177.511 0.490 RESID 113 (E): CA 58.985 58.985 58.018 0.967 RESID 113 (E): CB 29.270 29.270 29.407 -0.137 RESID 113 (E): H 8.305 8.305 7.869 0.436 RESID 114 (Q): N 117.332 117.332 118.923 -1.591 RESID 114 (Q): HA 4.595 4.595 4.267 0.328 RESID 114 (Q): C 174.538 174.538 177.083 -2.545 RESID 114 (Q): CA 56.417 56.417 57.762 -1.345 RESID 114 (Q): CB 25.830 25.830 30.487 -4.657 RESID 114 (Q): H 7.520 7.520 7.598 -0.078 RESID 115 (S): N 109.100 109.100 108.990 0.110 RESID 115 (S): HA 4.200 4.200 4.438 -0.238 RESID 115 (S): C 172.302 172.302 173.745 -1.443 RESID 115 (S): CA 60.400 60.400 58.382 2.018 RESID 115 (S): CB 61.325 61.325 64.401 -3.076 RESID 115 (S): H 7.950 7.950 8.087 -0.137 RESID 116 (A): N 121.059 121.059 126.350 -5.291 RESID 116 (A): HA 4.794 4.794 4.114 0.680 RESID 116 (A): C 176.774 176.774 176.269 0.505 RESID 116 (A): CA 51.690 51.690 52.824 -1.134 RESID 116 (A): CB 21.365 21.365 19.961 1.404 RESID 116 (A): H 7.813 7.813 7.500 0.313 RESID 117 (Q): N 118.000 118.000 120.469 -2.469 RESID 117 (Q): HA 4.618 4.618 4.603 0.015 RESID 117 (Q): C 173.769 173.769 175.598 -1.829 RESID 117 (Q): CA 54.556 54.556 54.952 -0.396 RESID 117 (Q): CB 30.735 30.735 31.259 -0.524 RESID 117 (Q): H 8.591 8.591 8.456 0.135 RESID 118 (R): N 127.947 127.947 121.029 6.918 RESID 118 (R): HA 3.308 3.308 5.208 -1.900 RESID 118 (R): C 176.758 176.758 175.475 1.283 RESID 118 (R): CA 56.186 56.186 55.109 1.077 RESID 118 (R): CB 30.310 30.310 32.820 -2.510 RESID 118 (R): H 8.659 8.659 8.646 0.013 RESID 119 (V): N 131.939 131.939 121.399 10.540 RESID 119 (V): HA 4.113 4.113 4.527 -0.414 RESID 119 (V): C 176.775 176.775 176.361 0.414 RESID 119 (V): CA 62.174 62.174 61.732 0.442 RESID 119 (V): CB 32.394 32.394 33.468 -1.074 RESID 119 (V): H 9.520 9.520 8.906 0.614 RESID 120 (G): N 116.074 116.074 115.099 0.975 RESID 120 (G): C 172.757 172.757 173.917 -1.160 RESID 120 (G): CA 43.898 43.898 45.059 -1.161 RESID 120 (G): H 8.755 8.755 8.500 0.255 RESID 121 (E): N 118.754 118.754 120.048 -1.294 RESID 121 (E): HA 4.666 4.666 4.767 -0.101 RESID 121 (E): C 177.419 177.419 176.798 0.621 RESID 121 (E): CA 54.491 54.491 54.850 -0.359 RESID 121 (E): CB 31.498 31.498 30.920 0.578 RESID 121 (E): H 8.594 8.594 8.546 0.048 RESID 122 (M): N 122.642 122.642 120.444 2.198 RESID 122 (M): HA 4.415 4.415 4.951 -0.536 RESID 122 (M): C 175.351 175.351 174.841 0.510 RESID 122 (M): CA 57.024 57.024 54.472 2.552 RESID 122 (M): CB 34.210 34.210 33.607 0.603 RESID 122 (M): H 8.892 8.892 8.556 0.336 RESID 123 (L): N 129.535 129.535 122.074 7.461 RESID 123 (L): HA 4.350 4.350 4.429 -0.079 RESID 123 (L): C 173.124 173.124 174.485 -1.361 RESID 123 (L): CA 53.739 53.739 53.005 0.734 RESID 123 (L): CB 41.078 41.078 42.727 -1.649 RESID 123 (L): H 7.868 7.868 7.346 0.522 RESID 124 (L): N 127.120 127.120 125.930 1.190 RESID 124 (L): HA 5.055 5.055 4.646 0.409 RESID 124 (L): C 176.379 176.379 176.203 0.176 RESID 124 (L): CA 53.550 53.550 53.081 0.469 RESID 124 (L): CB 41.378 41.378 42.518 -1.140 RESID 124 (L): H 8.346 8.346 8.252 0.094 RESID 125 (I): N 124.337 124.337 125.120 -0.783 RESID 125 (I): HA 4.180 4.180 4.327 -0.147 RESID 125 (I): C 174.303 174.303 175.104 -0.801 RESID 125 (I): CA 61.100 61.100 61.902 -0.802 RESID 125 (I): CB 39.943 39.943 39.920 0.023 RESID 125 (I): H 8.974 8.974 8.637 0.337 RESID 126 (D): N 127.113 127.113 128.742 -1.629 RESID 126 (D): HA 5.115 5.115 5.451 -0.336 RESID 126 (D): C 176.766 176.766 176.222 0.544 RESID 126 (D): CA 51.847 51.847 51.955 -0.108 RESID 126 (D): CB 41.100 41.100 42.313 -1.213 RESID 126 (D): H 9.397 9.397 8.471 0.926 RESID 127 (A): N 131.178 131.178 130.885 0.293 RESID 127 (A): HA 4.316 4.316 4.569 -0.253 RESID 127 (A): C 178.530 178.530 178.695 -0.165 RESID 127 (A): CA 53.847 53.847 54.023 -0.175 RESID 127 (A): CB 18.792 18.792 19.174 -0.383 RESID 127 (A): H 9.696 9.696 9.183 0.513 RESID 128 (S): N 112.064 112.064 113.150 -1.086 RESID 128 (S): HA 4.224 4.224 4.329 -0.105 RESID 128 (S): C 175.000 175.000 175.480 -0.480 RESID 128 (S): CA 61.246 61.246 60.501 0.745 RESID 128 (S): CB 63.310 63.310 63.589 -0.279 RESID 128 (S): H 8.373 8.373 8.128 0.245 RESID 129 (E): N 119.468 119.468 119.790 -0.322 RESID 129 (E): HA 4.400 4.400 4.428 -0.028 RESID 129 (E): C 175.947 175.947 176.044 -0.097 RESID 129 (E): CA 56.415 56.415 57.005 -0.590 RESID 129 (E): CB 31.730 31.730 31.517 0.213 RESID 129 (E): H 7.267 7.267 7.591 -0.324 RESID 130 (N): N 115.968 115.968 117.721 -1.753 RESID 130 (N): HA 5.166 5.166 5.113 0.053 RESID 130 (N): C 172.000 172.000 173.824 -1.824 RESID 130 (N): CA 50.223 50.223 50.873 -0.650 RESID 130 (N): CB 39.666 39.666 39.846 -0.180 RESID 130 (N): H 8.072 8.072 8.091 -0.019 RESID 131 (P): HA 4.550 4.550 4.513 0.037 RESID 131 (P): C 176.400 176.400 176.113 0.287 RESID 131 (P): CA 63.500 63.500 63.416 0.084 RESID 131 (P): CB 32.300 32.300 32.129 0.171 RESID 132 (E): N 119.000 119.000 118.489 0.511 RESID 132 (E): HA 5.020 5.020 4.748 0.272 RESID 132 (E): C 174.200 174.200 175.496 -1.296 RESID 132 (E): CA 53.000 53.000 53.228 -0.228 RESID 132 (E): CB 29.700 29.700 28.715 0.985 RESID 132 (E): H 7.690 7.690 8.300 -0.610 RESID 133 (P): HA 4.000 4.000 4.189 -0.189 RESID 133 (P): C 177.391 177.391 178.285 -0.894 RESID 133 (P): CA 65.469 65.469 65.159 0.310 RESID 133 (P): CB 32.145 32.145 31.879 0.266 RESID 134 (E): N 122.846 122.846 117.671 5.175 RESID 134 (E): HA 5.220 5.220 4.138 1.082 RESID 134 (E): C 178.385 178.385 178.445 -0.060 RESID 134 (E): CA 57.592 57.592 59.049 -1.457 RESID 134 (E): CB 26.590 26.590 28.165 -1.575 RESID 134 (E): H 10.707 10.707 8.627 2.080 RESID 135 (T): N 113.016 113.016 112.182 0.834 RESID 135 (T): HA 4.182 4.182 4.159 0.023 RESID 135 (T): C 176.460 176.460 175.883 0.577 RESID 135 (T): CA 64.752 64.752 65.096 -0.344 RESID 135 (T): CB 69.248 69.248 68.766 0.482 RESID 135 (T): H 8.168 8.168 8.195 -0.027 RESID 136 (E): N 118.978 118.978 121.674 -2.696 RESID 136 (E): HA 4.564 4.564 4.365 0.199 RESID 136 (E): C 178.370 178.370 178.583 -0.213 RESID 136 (E): CA 56.913 56.913 58.740 -1.827 RESID 136 (E): CB 32.100 32.100 30.241 1.859 RESID 136 (E): H 7.680 7.680 7.797 -0.117 RESID 137 (S): N 116.501 116.501 115.681 0.820 RESID 137 (S): HA 4.033 4.033 4.217 -0.184 RESID 137 (S): C 175.670 175.670 176.605 -0.935 RESID 137 (S): CA 62.330 62.330 61.885 0.445 RESID 137 (S): CB 61.380 61.380 63.069 -1.689 RESID 137 (S): H 8.824 8.824 8.239 0.585 RESID 138 (N): N 123.517 123.517 121.263 2.254 RESID 138 (N): HA 4.591 4.591 4.724 -0.133 RESID 138 (N): C 175.700 175.700 175.346 0.354 RESID 138 (N): CA 57.486 57.486 57.828 -0.342 RESID 138 (N): CB 34.253 34.253 37.123 -2.870 RESID 138 (N): H 8.564 8.564 8.516 0.048 RESID 139 (P): HA 4.455 4.455 4.382 0.073 RESID 139 (P): C 180.033 180.033 178.471 1.562 RESID 139 (P): CA 65.610 65.610 65.354 0.256 RESID 139 (P): CB 30.536 30.536 31.272 -0.736 RESID 140 (W): N 119.700 119.700 121.775 -2.075 RESID 140 (W): HA 4.333 4.333 4.404 -0.071 RESID 140 (W): C 179.195 179.195 178.014 1.181 RESID 140 (W): CA 62.180 62.180 61.758 0.422 RESID 140 (W): CB 30.751 30.751 29.544 1.207 RESID 140 (W): H 7.057 7.057 7.485 -0.428 RESID 141 (V): N 122.879 122.879 119.052 3.827 RESID 141 (V): HA 3.736 3.736 3.695 0.041 RESID 141 (V): C 177.416 177.416 178.389 -0.973 RESID 141 (V): CA 66.716 66.716 67.270 -0.554 RESID 141 (V): CB 31.432 31.432 31.718 -0.286 RESID 141 (V): H 9.629 9.629 8.824 0.805 RESID 142 (E): N 119.965 119.965 120.112 -0.147 RESID 142 (E): HA 3.732 3.732 3.918 -0.186 RESID 142 (E): C 178.800 178.800 178.479 0.321 RESID 142 (E): CA 59.332 59.332 59.868 -0.536 RESID 142 (E): CB 29.560 29.560 29.515 0.045 RESID 142 (E): H 8.551 8.551 8.070 0.481 RESID 143 (Q): N 115.364 115.364 119.202 -3.838 RESID 143 (Q): HA 4.290 4.290 3.986 0.304 RESID 143 (Q): C 177.840 177.840 178.464 -0.624 RESID 143 (Q): CA 59.363 59.363 58.629 0.734 RESID 143 (Q): CB 29.362 29.362 28.637 0.725 RESID 143 (Q): H 7.380 7.380 7.925 -0.545 RESID 144 (W): N 126.680 126.680 122.164 4.516 RESID 144 (W): HA 3.334 3.334 4.006 -0.672 RESID 144 (W): C 178.200 178.200 178.297 -0.097 RESID 144 (W): CA 62.960 62.960 60.523 2.437 RESID 144 (W): CB 28.525 28.525 28.407 0.118 RESID 144 (W): H 9.215 9.215 8.568 0.647 RESID 145 (G): N 100.130 100.130 105.512 -5.382 RESID 145 (G): C 177.391 177.391 174.799 2.592 RESID 145 (G): CA 46.760 46.760 47.062 -0.302 RESID 145 (G): H 8.834 8.834 8.452 0.382 RESID 146 (T): N 110.831 110.831 112.466 -1.635 RESID 146 (T): HA 4.319 4.319 4.155 0.164 RESID 146 (T): C 175.574 175.574 175.702 -0.128 RESID 146 (T): CA 63.260 63.260 63.968 -0.708 RESID 146 (T): CB 69.660 69.660 68.858 0.802 RESID 146 (T): H 7.594 7.594 7.479 0.115 RESID 147 (L): N 120.678 120.678 120.514 0.164 RESID 147 (L): HA 4.058 4.058 4.192 -0.134 RESID 147 (L): C 177.176 177.176 176.862 0.314 RESID 147 (L): CA 54.314 54.314 55.390 -1.076 RESID 147 (L): CB 41.228 41.228 41.471 -0.243 RESID 147 (L): H 7.458 7.458 7.533 -0.075 RESID 148 (L): N 117.062 117.062 118.109 -1.047 RESID 148 (L): HA 3.718 3.718 3.647 0.071 RESID 148 (L): C 175.570 175.570 176.410 -0.840 RESID 148 (L): CA 53.951 53.951 54.283 -0.332 RESID 148 (L): CB 39.600 39.600 41.161 -1.561 RESID 148 (L): H 6.482 6.482 6.859 -0.377 N HA C CA CB H RESID 3 (E): 1.727 -0.236 -1.010 0.221 -0.054 -0.107 RESID 4 (I): -4.779 0.313 0.730 -0.330 2.719 -0.407 RESID 5 (G): 5.039 ----- -1.459 0.652 ----- 0.493 RESID 6 (I): 1.105 0.363 -0.493 -0.591 -1.408 -0.013 RESID 7 (F): -0.365 -0.697 -0.767 1.837 1.639 -0.447 RESID 8 (V): ----- 0.160 -0.533 1.466 0.174 ----- RESID 9 (G): -3.102 ----- -0.552 0.427 ----- 0.514 RESID 12 (Y): ----- 0.136 -0.569 -1.151 -0.423 ----- RESID 13 (G): -2.903 ----- 0.771 0.773 ----- -0.122 RESID 17 (L): ----- -0.270 2.482 2.100 -1.837 ----- RESID 18 (V): -4.397 -0.288 0.915 0.502 0.594 0.061 RESID 19 (A): 0.438 -0.103 -0.948 0.043 1.993 -0.544 RESID 20 (E): 0.095 -0.022 2.046 0.888 -0.001 0.758 RESID 21 (E): 1.048 -0.005 0.528 0.122 0.258 0.479 RESID 22 (A): -1.410 -0.005 -0.563 -0.966 -0.449 -0.399 RESID 23 (E): -0.535 -0.624 -0.254 0.562 -0.559 -0.036 RESID 24 (A): -0.079 -0.071 1.200 0.420 -0.585 -0.366 RESID 25 (I): 1.031 -0.072 0.527 -0.775 0.795 -0.729 RESID 26 (L): -1.580 0.077 0.296 -0.369 -0.010 -0.077 RESID 27 (T): 1.841 0.193 2.655 -0.578 -0.035 0.295 RESID 28 (A): 3.721 0.075 -0.359 0.683 -0.546 -0.043 RESID 29 (Q): -0.931 -0.010 -0.481 -0.336 -0.196 -0.930 RESID 30 (G): 1.914 ----- 0.919 -0.154 ----- 0.239 RESID 31 (H): 0.574 0.100 0.865 0.697 -0.046 -0.530 RESID 32 (K): 0.703 0.158 0.055 0.215 0.423 -0.222 RESID 33 (A): 0.678 0.204 -0.790 -0.673 0.696 0.896 RESID 34 (T): 1.044 -0.207 -1.530 0.679 -0.490 -0.976 RESID 35 (V): 4.327 -0.377 -0.503 0.300 0.020 0.188 RESID 36 (F): 1.822 -0.144 0.029 0.947 -0.487 -0.073 RESID 37 (E): -0.280 0.113 -0.207 -0.290 0.675 -0.233 RESID 38 (D): -1.402 0.501 -0.456 0.364 0.151 1.426 RESID 39 (P): ----- 0.167 -0.101 -0.705 1.641 ----- RESID 40 (E): -3.300 0.268 0.376 -1.251 2.394 0.418 RESID 41 (L): -1.383 -0.250 0.522 0.577 -0.151 0.342 RESID 42 (S): -3.843 -0.276 1.249 0.831 -0.660 -0.153 RESID 43 (D): -0.584 -0.342 0.041 1.637 1.412 -0.216 RESID 44 (W): -2.704 -0.073 -0.445 0.698 0.120 0.103 RESID 45 (L): -6.897 0.118 0.683 -0.691 -0.250 -0.823 RESID 46 (P): ----- 0.147 -0.388 0.538 0.541 ----- RESID 47 (Y): -2.089 -0.570 -1.930 1.833 0.694 -0.072 RESID 48 (Q): -3.841 -0.099 -2.071 0.355 1.876 -0.178 RESID 49 (D): 1.299 0.124 0.448 -2.122 -0.254 -0.542 RESID 50 (K): 4.219 0.165 -2.126 0.100 -0.728 0.452 RESID 51 (Y): 2.136 0.466 -0.164 -0.321 0.854 -0.791 RESID 52 (V): -2.572 0.532 -0.229 -2.083 0.876 0.179 RESID 53 (L): 0.409 -0.203 0.723 -0.917 -1.326 -0.015 RESID 54 (V): 1.678 -0.296 -0.475 1.057 -1.362 0.074 RESID 55 (V): -0.510 0.120 0.534 -0.353 -1.234 0.203 RESID 56 (T): -4.433 0.908 -0.027 -1.585 -0.242 0.161 RESID 57 (S): ----- 0.217 ----- 0.140 -0.887 -0.640 RESID 58 (T): ----- ----- ----- ----- ----- -0.870 RESID 59 (T): ----- 0.870 ----- -3.350 4.242 1.507 RESID 60 (G): ----- ----- ----- 2.244 ----- ----- RESID 61 (Q): ----- 0.424 0.056 -1.463 1.421 ----- RESID 62 (G): 4.633 ----- -0.910 1.026 ----- -0.396 RESID 63 (D): -1.876 0.013 ----- 0.552 0.308 -0.644 RESID 64 (L): ----- -0.135 ----- 1.467 -1.548 0.489 RESID 65 (P): ----- -0.061 ----- -0.845 -0.047 ----- RESID 66 (D): -0.626 -0.040 ----- 1.113 0.163 -0.163 RESID 67 (S): ----- 0.043 0.300 -0.114 -0.202 ----- RESID 68 (I): -0.641 0.691 -1.959 -0.744 4.100 0.293 RESID 69 (V): 2.271 0.035 -0.378 -0.988 0.958 -1.150 RESID 70 (P): ----- -0.039 2.234 0.370 -0.588 ----- RESID 71 (L): -0.487 -0.167 -1.898 0.349 -0.279 0.313 RESID 72 (F): -0.221 -0.170 -1.118 0.042 0.852 -0.902 RESID 73 (Q): -0.657 -0.239 -0.674 -0.791 -0.345 0.433 RESID 74 (G): -1.476 ----- -0.233 0.359 ----- -0.126 RESID 75 (I): 0.876 -0.292 1.502 0.373 0.524 0.129 RESID 76 (K): 0.670 -0.443 -0.329 0.410 0.461 0.175 RESID 77 (D): -2.836 -0.067 0.763 0.181 -0.500 0.262 RESID 78 (S): -3.291 0.353 -0.448 0.178 0.639 0.294 RESID 79 (L): -0.307 0.427 -2.496 -2.271 -2.961 -0.572 RESID 80 (G): 1.910 ----- -0.011 -0.191 ----- -0.689 RESID 81 (F): 2.069 0.380 1.994 0.022 -1.300 0.653 RESID 82 (Q): 5.494 0.151 -0.986 2.025 1.466 2.286 RESID 83 (P): ----- 0.035 1.515 -0.815 -0.683 ----- RESID 84 (N): 1.472 0.015 -0.242 -0.556 -0.734 0.590 RESID 85 (L): 2.163 -0.132 0.119 0.850 -0.678 -0.314 RESID 86 (R): 4.835 0.409 0.499 0.815 -1.067 -0.213 RESID 87 (Y): -2.896 1.205 -0.232 -1.304 3.223 0.373 RESID 88 (G): 2.437 ----- 1.486 0.833 ----- 0.520 RESID 89 (V): -0.151 0.498 -0.775 0.389 0.866 -0.686 RESID 90 (I): -0.802 0.084 -0.521 0.695 0.330 0.063 RESID 91 (A): -0.670 -0.008 -1.733 -0.643 0.924 0.318 RESID 92 (L): ----- -0.161 0.450 0.645 -2.859 ----- RESID 93 (G): 1.780 ----- 0.152 -0.247 ----- -0.131 RESID 94 (D): -1.374 -0.202 0.030 1.515 0.578 -0.237 RESID 95 (S): 1.464 -0.174 0.147 1.355 -0.768 -0.424 RESID 96 (S): 2.987 -0.056 -1.457 0.896 -0.403 0.858 RESID 97 (Y): -0.445 0.501 -1.650 -3.104 0.822 -0.208 RESID 98 (V): -3.594 0.247 -0.724 -2.245 1.122 -0.510 RESID 99 (N): 0.108 -0.258 0.062 1.162 0.925 -0.083 RESID 100 (F): -3.964 0.089 -1.600 -1.839 0.247 0.097 RESID 101 (C): ----- -0.133 ----- 2.687 0.338 0.536 RESID 102 (N): ----- -0.144 ----- 1.155 -0.092 0.338 RESID 103 (G): ----- ----- -0.024 0.279 ----- ----- RESID 104 (G): -3.717 ----- -1.648 0.907 ----- -0.519 RESID 105 (K): -1.692 -0.015 0.654 0.294 -0.433 0.117 RESID 106 (Q): 0.509 -0.008 0.636 0.435 0.533 0.324 RESID 107 (F): 2.417 -0.156 0.574 -0.098 0.348 -0.380 RESID 108 (D): -3.253 -0.281 -1.368 1.007 3.107 -0.175 RESID 109 (A): -3.594 -0.090 0.676 0.316 -0.258 0.157 RESID 110 (L): -0.122 0.234 -1.075 0.128 0.838 0.153 RESID 111 (L): 0.078 -0.005 0.711 0.154 -2.172 0.182 RESID 112 (Q): 1.916 -0.061 2.891 1.112 0.911 0.502 RESID 113 (E): 5.240 0.069 0.490 0.967 -0.137 0.436 RESID 114 (Q): -1.591 0.328 -2.545 -1.345 -4.657 -0.078 RESID 115 (S): 0.110 -0.238 -1.443 2.018 -3.076 -0.137 RESID 116 (A): -5.291 0.680 0.505 -1.134 1.404 0.313 RESID 117 (Q): -2.469 0.015 -1.829 -0.396 -0.524 0.135 RESID 118 (R): 6.918 -1.900 1.283 1.077 -2.510 0.013 RESID 119 (V): 10.540 -0.414 0.414 0.442 -1.074 0.614 RESID 120 (G): 0.975 ----- -1.160 -1.161 ----- 0.255 RESID 121 (E): -1.294 -0.101 0.621 -0.359 0.578 0.048 RESID 122 (M): 2.198 -0.536 0.510 2.552 0.603 0.336 RESID 123 (L): 7.461 -0.079 -1.361 0.734 -1.649 0.522 RESID 124 (L): 1.190 0.409 0.176 0.469 -1.140 0.094 RESID 125 (I): -0.783 -0.147 -0.801 -0.802 0.023 0.337 RESID 126 (D): -1.629 -0.336 0.544 -0.108 -1.213 0.926 RESID 127 (A): 0.293 -0.253 -0.165 -0.175 -0.383 0.513 RESID 128 (S): -1.086 -0.105 -0.480 0.745 -0.279 0.245 RESID 129 (E): -0.322 -0.028 -0.097 -0.590 0.213 -0.324 RESID 130 (N): -1.753 0.053 -1.824 -0.650 -0.180 -0.019 RESID 131 (P): ----- 0.037 0.287 0.084 0.171 ----- RESID 132 (E): 0.511 0.272 -1.296 -0.228 0.985 -0.610 RESID 133 (P): ----- -0.189 -0.894 0.310 0.266 ----- RESID 134 (E): 5.175 1.082 -0.060 -1.457 -1.575 2.080 RESID 135 (T): 0.834 0.023 0.577 -0.344 0.482 -0.027 RESID 136 (E): -2.696 0.199 -0.213 -1.827 1.859 -0.117 RESID 137 (S): 0.820 -0.184 -0.935 0.445 -1.689 0.585 RESID 138 (N): 2.254 -0.133 0.354 -0.342 -2.870 0.048 RESID 139 (P): ----- 0.073 1.562 0.256 -0.736 ----- RESID 140 (W): -2.075 -0.071 1.181 0.422 1.207 -0.428 RESID 141 (V): 3.827 0.041 -0.973 -0.554 -0.286 0.805 RESID 142 (E): -0.147 -0.186 0.321 -0.536 0.045 0.481 RESID 143 (Q): -3.838 0.304 -0.624 0.734 0.725 -0.545 RESID 144 (W): 4.516 -0.672 -0.097 2.437 0.118 0.647 RESID 145 (G): -5.382 ----- 2.592 -0.302 ----- 0.382 RESID 146 (T): -1.635 0.164 -0.128 -0.708 0.802 0.115 RESID 147 (L): 0.164 -0.134 0.314 -1.076 -0.243 -0.075 RESID 148 (L): -1.047 0.071 -0.840 -0.332 -1.561 -0.377 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 119 Average Difference: -0.036 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 154 Average Difference: -0.030 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 132 Average Difference: 0.125 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 141 Average Difference: -0.080 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 127 Average Difference: -0.020 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 125 Average Difference: -0.059 +/- 0.548 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.753 -0.524 RESID 2 (A): C 173.315 173.315 175.606 -2.291 RESID 2 (A): CA 51.580 51.580 51.129 0.451 RESID 2 (A): CB 20.223 20.223 20.592 -0.369 RESID 3 (E): N 121.874 121.874 119.797 2.077 RESID 3 (E): HA 5.274 5.274 5.557 -0.283 RESID 3 (E): C 174.545 174.545 175.559 -1.014 RESID 3 (E): CA 55.850 55.850 55.547 0.303 RESID 3 (E): CB 31.720 31.720 31.826 -0.107 RESID 3 (E): H 8.696 8.696 8.809 -0.113 RESID 4 (I): N 120.672 120.672 125.373 -4.701 RESID 4 (I): HA 5.109 5.109 4.729 0.380 RESID 4 (I): C 175.463 175.463 174.724 0.739 RESID 4 (I): CA 59.833 59.833 60.032 -0.200 RESID 4 (I): CB 43.670 43.670 40.684 2.986 RESID 4 (I): H 8.860 8.860 9.265 -0.405 RESID 5 (G): N 119.310 119.310 114.211 5.099 RESID 5 (G): C 171.260 171.260 172.666 -1.406 RESID 5 (G): CA 43.820 43.820 43.120 0.700 RESID 5 (G): H 8.469 8.469 7.952 0.517 RESID 6 (I): N 126.915 126.915 125.954 0.961 RESID 6 (I): HA 5.190 5.190 4.842 0.348 RESID 6 (I): C 173.901 173.901 174.336 -0.435 RESID 6 (I): CA 60.000 60.000 60.635 -0.635 RESID 6 (I): CB 38.000 38.000 39.235 -1.235 RESID 6 (I): H 9.056 9.056 8.994 0.062 RESID 7 (F): N 127.354 127.354 127.501 -0.147 RESID 7 (F): HA 4.512 4.512 5.360 -0.848 RESID 7 (F): C 174.230 174.230 174.729 -0.499 RESID 7 (F): CA 58.410 58.410 56.541 1.869 RESID 7 (F): CB 41.728 41.728 40.929 0.799 RESID 7 (F): H 8.960 8.960 9.413 -0.453 RESID 8 (V): HA 5.060 5.060 5.131 -0.071 RESID 8 (V): C 175.450 175.450 175.795 -0.345 RESID 8 (V): CA 61.200 61.200 58.816 2.384 RESID 8 (V): CB 34.437 34.437 35.590 -1.153 RESID 9 (G): N 115.000 115.000 117.973 -2.973 RESID 9 (G): C 173.150 173.150 173.831 -0.681 RESID 9 (G): CA 45.000 45.000 44.759 0.241 RESID 9 (G): H 9.393 9.393 8.735 0.658 RESID 12 (Y): HA 4.695 4.695 4.279 0.416 RESID 12 (Y): C 176.560 176.560 175.603 0.957 RESID 12 (Y): CA 57.750 57.750 58.566 -0.816 RESID 12 (Y): CB 38.000 38.000 37.878 0.122 RESID 13 (G): N 109.870 109.870 108.378 1.492 RESID 13 (G): C 175.930 175.930 174.030 1.900 RESID 13 (G): CA 46.000 46.000 45.135 0.865 RESID 13 (G): H 8.500 8.500 8.596 -0.096 RESID 17 (L): HA 4.230 4.230 4.206 0.024 RESID 17 (L): C 179.210 179.210 177.987 1.223 RESID 17 (L): CA 58.400 58.400 58.209 0.192 RESID 17 (L): CB 41.300 41.300 41.252 0.048 RESID 18 (V): N 117.231 117.231 117.752 -0.521 RESID 18 (V): HA 3.323 3.323 3.628 -0.305 RESID 18 (V): C 178.460 178.460 177.886 0.574 RESID 18 (V): CA 66.866 66.866 65.986 0.880 RESID 18 (V): CB 31.460 31.460 30.997 0.463 RESID 18 (V): H 7.645 7.645 8.057 -0.412 RESID 19 (A): N 121.820 121.820 121.626 0.194 RESID 19 (A): HA 3.816 3.816 3.941 -0.125 RESID 19 (A): C 178.180 178.180 179.530 -1.350 RESID 19 (A): CA 55.576 55.576 55.560 0.016 RESID 19 (A): CB 20.000 20.000 17.970 2.030 RESID 19 (A): H 8.010 8.010 7.888 0.122 RESID 20 (E): N 118.960 118.960 118.467 0.493 RESID 20 (E): HA 4.016 4.016 3.993 0.023 RESID 20 (E): C 180.950 180.950 179.385 1.565 RESID 20 (E): CA 59.666 59.666 59.083 0.583 RESID 20 (E): CB 29.300 29.300 29.315 -0.015 RESID 20 (E): H 8.700 8.700 7.932 0.768 RESID 21 (E): N 121.371 121.371 119.515 1.856 RESID 21 (E): HA 4.044 4.044 4.073 -0.029 RESID 21 (E): C 179.419 179.419 178.809 0.610 RESID 21 (E): CA 59.310 59.310 59.236 0.074 RESID 21 (E): CB 29.561 29.561 29.285 0.276 RESID 21 (E): H 8.632 8.632 7.999 0.633 RESID 22 (A): N 121.329 121.329 122.895 -1.566 RESID 22 (A): HA 4.058 4.058 4.059 -0.001 RESID 22 (A): C 178.823 178.823 179.393 -0.570 RESID 22 (A): CA 54.677 54.677 55.695 -1.018 RESID 22 (A): CB 17.643 17.643 18.076 -0.433 RESID 22 (A): H 8.182 8.182 8.572 -0.390 RESID 23 (E): N 119.035 119.035 119.473 -0.438 RESID 23 (E): HA 3.404 3.404 4.025 -0.621 RESID 23 (E): C 178.375 178.375 178.658 -0.283 RESID 23 (E): CA 60.308 60.308 59.679 0.629 RESID 23 (E): CB 28.930 28.930 29.503 -0.573 RESID 23 (E): H 8.387 8.387 8.332 0.055 RESID 24 (A): N 122.207 122.207 122.475 -0.268 RESID 24 (A): HA 4.030 4.030 4.095 -0.065 RESID 24 (A): C 181.132 181.132 179.917 1.215 RESID 24 (A): CA 55.487 55.487 55.062 0.425 RESID 24 (A): CB 18.000 18.000 18.589 -0.589 RESID 24 (A): H 7.535 7.535 7.955 -0.420 RESID 25 (I): N 121.059 121.059 119.763 1.296 RESID 25 (I): HA 3.664 3.664 3.649 0.015 RESID 25 (I): C 178.419 178.419 177.867 0.552 RESID 25 (I): CA 65.108 65.108 66.270 -1.162 RESID 25 (I): CB 38.963 38.963 38.208 0.755 RESID 25 (I): H 7.800 7.800 8.546 -0.746 RESID 26 (L): N 119.307 119.307 120.341 -1.034 RESID 26 (L): HA 4.176 4.176 4.102 0.074 RESID 26 (L): C 179.863 179.863 179.639 0.224 RESID 26 (L): CA 57.946 57.946 58.355 -0.409 RESID 26 (L): CB 41.140 41.140 41.331 -0.191 RESID 26 (L): H 8.509 8.509 8.457 0.052 RESID 27 (T): N 117.830 117.830 115.688 2.142 RESID 27 (T): HA 4.524 4.524 4.342 0.182 RESID 27 (T): C 179.027 179.027 176.369 2.658 RESID 27 (T): CA 66.000 66.000 66.369 -0.369 RESID 27 (T): CB 68.600 68.600 68.849 -0.249 RESID 27 (T): H 8.796 8.796 8.586 0.210 RESID 28 (A): N 126.313 126.313 122.597 3.716 RESID 28 (A): HA 4.205 4.205 4.147 0.058 RESID 28 (A): C 179.360 179.360 179.246 0.114 RESID 28 (A): CA 55.000 55.000 54.214 0.786 RESID 28 (A): CB 17.650 17.650 18.226 -0.576 RESID 28 (A): H 7.832 7.832 7.787 0.045 RESID 29 (Q): N 115.527 115.527 116.672 -1.145 RESID 29 (Q): HA 4.127 4.127 4.098 0.029 RESID 29 (Q): C 176.547 176.547 177.025 -0.478 RESID 29 (Q): CA 56.563 56.563 57.337 -0.774 RESID 29 (Q): CB 29.410 29.410 29.654 -0.244 RESID 29 (Q): H 7.353 7.353 8.019 -0.666 RESID 30 (G): N 105.961 105.961 103.576 2.385 RESID 30 (G): C 174.785 174.785 174.199 0.586 RESID 30 (G): CA 44.500 44.500 44.582 -0.082 RESID 30 (G): H 7.923 7.923 7.601 0.322 RESID 31 (H): N 119.471 119.471 119.269 0.202 RESID 31 (H): HA 4.835 4.835 4.618 0.217 RESID 31 (H): C 174.665 174.665 174.019 0.646 RESID 31 (H): CA 55.842 55.842 55.933 -0.091 RESID 31 (H): CB 32.000 32.000 31.320 0.680 RESID 31 (H): H 7.558 7.558 8.129 -0.571 RESID 32 (K): N 121.854 121.854 120.909 0.945 RESID 32 (K): HA 4.723 4.723 4.554 0.169 RESID 32 (K): C 174.466 174.466 174.345 0.121 RESID 32 (K): CA 54.865 54.865 54.619 0.246 RESID 32 (K): CB 32.960 32.960 32.663 0.298 RESID 32 (K): H 8.665 8.665 8.741 -0.076 RESID 33 (A): N 130.188 130.188 129.662 0.526 RESID 33 (A): HA 5.818 5.818 5.696 0.122 RESID 33 (A): C 175.567 175.567 176.368 -0.801 RESID 33 (A): CA 49.976 49.976 50.568 -0.592 RESID 33 (A): CB 22.297 22.297 21.802 0.495 RESID 33 (A): H 8.837 8.837 7.994 0.843 RESID 34 (T): N 117.164 117.164 116.582 0.582 RESID 34 (T): HA 4.359 4.359 4.546 -0.187 RESID 34 (T): C 171.315 171.315 172.741 -1.426 RESID 34 (T): CA 61.840 61.840 60.734 1.106 RESID 34 (T): CB 71.800 71.800 71.839 -0.039 RESID 34 (T): H 7.826 7.826 8.679 -0.853 RESID 35 (V): N 126.650 126.650 121.985 4.665 RESID 35 (V): HA 4.183 4.183 4.485 -0.302 RESID 35 (V): C 174.675 174.675 175.078 -0.403 RESID 35 (V): CA 61.928 61.928 61.473 0.455 RESID 35 (V): CB 32.650 32.650 32.654 -0.004 RESID 35 (V): H 8.496 8.496 8.321 0.175 RESID 36 (F): N 127.630 127.630 125.937 1.693 RESID 36 (F): HA 4.551 4.551 4.714 -0.163 RESID 36 (F): C 174.347 174.347 174.250 0.097 RESID 36 (F): CA 57.482 57.482 56.552 0.930 RESID 36 (F): CB 40.165 40.165 40.552 -0.387 RESID 36 (F): H 9.164 9.164 9.200 -0.036 RESID 37 (E): N 123.516 123.516 123.237 0.279 RESID 37 (E): HA 4.470 4.470 4.480 -0.010 RESID 37 (E): C 175.954 175.954 176.445 -0.491 RESID 37 (E): CA 55.719 55.719 55.826 -0.107 RESID 37 (E): CB 31.460 31.460 30.919 0.541 RESID 37 (E): H 8.455 8.455 8.651 -0.196 RESID 38 (D): N 120.395 120.395 121.838 -1.443 RESID 38 (D): HA 4.833 4.833 4.418 0.415 RESID 38 (D): C 173.920 173.920 174.621 -0.701 RESID 38 (D): CA 54.477 54.477 54.338 0.139 RESID 38 (D): CB 40.604 40.604 40.464 0.140 RESID 38 (D): H 9.602 9.602 8.311 1.291 RESID 39 (P): HA 4.680 4.680 4.551 0.129 RESID 39 (P): C 176.274 176.274 175.942 0.332 RESID 39 (P): CA 62.984 62.984 63.481 -0.497 RESID 39 (P): CB 34.400 34.400 33.349 1.051 RESID 40 (E): N 119.026 119.026 120.892 -1.866 RESID 40 (E): HA 4.728 4.728 4.616 0.112 RESID 40 (E): C 177.827 177.827 178.338 -0.511 RESID 40 (E): CA 53.970 53.970 54.094 -0.124 RESID 40 (E): CB 33.400 33.400 31.166 2.234 RESID 40 (E): H 9.178 9.178 8.541 0.637 RESID 41 (L): N 123.708 123.708 124.358 -0.650 RESID 41 (L): HA 3.894 3.894 4.176 -0.282 RESID 41 (L): C 178.730 178.730 177.462 1.268 RESID 41 (L): CA 58.407 58.407 57.369 1.038 RESID 41 (L): CB 41.653 41.653 41.776 -0.123 RESID 41 (L): H 9.160 9.160 8.646 0.514 RESID 42 (S): N 110.500 110.500 113.942 -3.442 RESID 42 (S): HA 4.010 4.010 4.222 -0.212 RESID 42 (S): C 176.300 176.300 175.250 1.050 RESID 42 (S): CA 61.600 61.600 60.867 0.733 RESID 42 (S): CB 62.140 62.140 62.902 -0.762 RESID 42 (S): H 8.415 8.415 8.526 -0.111 RESID 43 (D): N 119.770 119.770 120.262 -0.492 RESID 43 (D): HA 4.457 4.457 4.725 -0.268 RESID 43 (D): C 176.150 176.150 176.070 0.080 RESID 43 (D): CA 56.750 56.750 55.455 1.295 RESID 43 (D): CB 42.700 42.700 41.150 1.550 RESID 43 (D): H 7.690 7.690 7.880 -0.190 RESID 44 (W): N 118.500 118.500 121.461 -2.961 RESID 44 (W): HA 4.210 4.210 4.213 -0.003 RESID 44 (W): C 177.150 177.150 177.269 -0.119 RESID 44 (W): CA 59.387 59.387 58.967 0.420 RESID 44 (W): CB 30.310 30.310 30.020 0.290 RESID 44 (W): H 7.464 7.464 7.448 0.016 RESID 45 (L): N 114.100 114.100 120.976 -6.876 RESID 45 (L): HA 4.175 4.175 4.023 0.152 RESID 45 (L): C 176.300 176.300 175.596 0.704 RESID 45 (L): CA 59.560 59.560 60.224 -0.663 RESID 45 (L): CB 39.220 39.220 39.480 -0.260 RESID 45 (L): H 7.550 7.550 8.321 -0.771 RESID 46 (P): HA 4.380 4.380 4.207 0.173 RESID 46 (P): C 176.799 176.799 177.386 -0.587 RESID 46 (P): CA 65.287 65.287 64.532 0.755 RESID 46 (P): CB 31.600 31.600 31.191 0.409 RESID 47 (Y): N 113.790 113.790 116.065 -2.275 RESID 47 (Y): HA 4.120 4.120 4.596 -0.476 RESID 47 (Y): C 175.730 175.730 177.918 -2.188 RESID 47 (Y): CA 59.200 59.200 57.373 1.827 RESID 47 (Y): CB 38.016 38.016 37.368 0.647 RESID 47 (Y): H 8.291 8.291 8.120 0.171 RESID 48 (Q): N 116.524 116.524 120.133 -3.609 RESID 48 (Q): HA 3.885 3.885 3.989 -0.104 RESID 48 (Q): C 174.381 174.381 176.061 -1.680 RESID 48 (Q): CA 59.826 59.826 59.577 0.249 RESID 48 (Q): CB 31.000 31.000 28.754 2.246 RESID 48 (Q): H 7.300 7.300 7.497 -0.197 RESID 49 (D): N 114.657 114.657 113.674 0.983 RESID 49 (D): HA 4.687 4.687 4.652 0.035 RESID 49 (D): C 176.307 176.307 175.631 0.676 RESID 49 (D): CA 51.735 51.735 53.916 -2.181 RESID 49 (D): CB 40.200 40.200 41.270 -1.070 RESID 49 (D): H 7.854 7.854 8.415 -0.561 RESID 50 (K): N 123.514 123.514 118.945 4.569 RESID 50 (K): HA 4.590 4.590 4.600 -0.010 RESID 50 (K): C 172.964 172.964 175.312 -2.348 RESID 50 (K): CA 54.693 54.693 55.599 -0.906 RESID 50 (K): CB 33.355 33.355 35.368 -2.013 RESID 50 (K): H 7.833 7.833 7.268 0.565 RESID 51 (Y): N 118.375 118.375 115.670 2.705 RESID 51 (Y): HA 6.055 6.055 5.702 0.353 RESID 51 (Y): C 175.875 175.875 175.706 0.169 RESID 51 (Y): CA 56.421 56.421 56.552 -0.131 RESID 51 (Y): CB 42.477 42.477 42.108 0.369 RESID 51 (Y): H 7.745 7.745 8.440 -0.695 RESID 52 (V): N 112.527 112.527 116.218 -3.691 RESID 52 (V): HA 5.500 5.500 4.993 0.507 RESID 52 (V): C 173.910 173.910 174.063 -0.153 RESID 52 (V): CA 58.696 58.696 60.522 -1.826 RESID 52 (V): CB 36.492 36.492 35.071 1.421 RESID 52 (V): H 8.673 8.673 8.474 0.199 RESID 53 (L): N 124.294 124.294 125.948 -1.654 RESID 53 (L): HA 4.900 4.900 5.177 -0.277 RESID 53 (L): C 175.070 175.070 174.521 0.549 RESID 53 (L): CA 52.566 52.566 53.150 -0.584 RESID 53 (L): CB 45.230 45.230 46.208 -0.978 RESID 53 (L): H 9.137 9.137 9.116 0.021 RESID 54 (V): N 127.850 127.850 126.177 1.673 RESID 54 (V): HA 4.510 4.510 4.989 -0.479 RESID 54 (V): C 174.030 174.030 174.905 -0.875 RESID 54 (V): CA 61.825 61.825 59.737 2.088 RESID 54 (V): CB 32.691 32.691 32.666 0.025 RESID 54 (V): H 8.619 8.619 8.800 -0.181 RESID 55 (V): N 127.181 127.181 127.686 -0.505 RESID 55 (V): HA 5.085 5.085 4.856 0.229 RESID 55 (V): C 174.942 174.942 174.949 -0.007 RESID 55 (V): CA 60.069 60.069 60.569 -0.500 RESID 55 (V): CB 33.222 33.222 34.144 -0.922 RESID 55 (V): H 8.578 8.578 8.842 -0.264 RESID 56 (T): N 117.420 117.420 118.087 -0.667 RESID 56 (T): HA 5.590 5.590 4.744 0.846 RESID 56 (T): C 172.640 172.640 173.473 -0.833 RESID 56 (T): CA 59.359 59.359 60.908 -1.549 RESID 56 (T): CB 70.715 70.715 70.618 0.097 RESID 56 (T): H 8.710 8.710 9.011 -0.301 RESID 57 (S): HA 5.250 5.250 4.731 0.519 RESID 57 (S): CA 57.730 57.730 58.778 -1.048 RESID 57 (S): CB 64.500 64.500 64.081 0.419 RESID 57 (S): H 8.075 8.075 8.748 -0.673 RESID 58 (T): H 7.900 7.900 7.524 0.376 RESID 59 (T): HA 4.900 4.900 4.171 0.729 RESID 59 (T): CA 61.200 61.200 64.981 -3.781 RESID 59 (T): CB 73.400 73.400 68.716 4.684 RESID 59 (T): H 9.230 9.230 7.788 1.442 RESID 60 (G): CA 46.500 46.500 44.610 1.890 RESID 61 (Q): HA 4.406 4.406 4.221 0.185 RESID 61 (Q): C 175.950 175.950 175.966 -0.016 RESID 61 (Q): CA 55.350 55.350 55.647 -0.297 RESID 61 (Q): CB 29.160 29.160 27.285 1.875 RESID 62 (G): N 108.420 108.420 108.413 0.007 RESID 62 (G): C 173.134 173.134 173.633 -0.499 RESID 62 (G): CA 45.784 45.784 45.116 0.668 RESID 62 (G): H 8.073 8.073 8.171 -0.098 RESID 63 (D): N 118.400 118.400 118.288 0.112 RESID 63 (D): HA 4.780 4.780 4.505 0.275 RESID 63 (D): CA 53.296 53.296 53.936 -0.640 RESID 63 (D): CB 42.740 42.740 41.697 1.043 RESID 63 (D): H 7.248 7.248 8.174 -0.926 RESID 64 (L): HA 4.400 4.400 4.466 -0.066 RESID 64 (L): CA 53.150 53.150 51.661 1.489 RESID 64 (L): CB 41.687 41.687 43.033 -1.346 RESID 64 (L): H 8.445 8.445 8.214 0.231 RESID 65 (P): HA 4.293 4.293 4.444 -0.151 RESID 65 (P): CA 62.344 62.344 62.396 -0.052 RESID 65 (P): CB 32.480 32.480 32.773 -0.293 RESID 66 (D): N 121.200 121.200 120.584 0.616 RESID 66 (D): HA 4.260 4.260 4.288 -0.028 RESID 66 (D): CA 57.630 57.630 56.423 1.207 RESID 66 (D): CB 40.800 40.800 40.513 0.287 RESID 66 (D): H 8.605 8.605 8.809 -0.204 RESID 67 (S): HA 4.292 4.292 4.426 -0.134 RESID 67 (S): C 175.650 175.650 175.184 0.466 RESID 67 (S): CA 60.500 60.500 60.286 0.214 RESID 67 (S): CB 63.530 63.530 63.796 -0.266 RESID 68 (I): N 120.550 120.550 121.389 -0.839 RESID 68 (I): HA 5.110 5.110 4.359 0.751 RESID 68 (I): C 174.713 174.713 176.851 -2.138 RESID 68 (I): CA 60.400 60.400 60.942 -0.542 RESID 68 (I): CB 43.240 43.240 39.149 4.091 RESID 68 (I): H 7.870 7.870 7.579 0.291 RESID 69 (V): N 125.740 125.740 122.884 2.856 RESID 69 (V): HA 3.745 3.745 3.669 0.076 RESID 69 (V): C 174.500 174.500 174.754 -0.254 RESID 69 (V): CA 68.550 68.550 69.691 -1.141 RESID 69 (V): CB 30.130 30.130 29.267 0.863 RESID 69 (V): H 7.428 7.428 8.260 -0.832 RESID 70 (P): HA 4.292 4.292 4.275 0.017 RESID 70 (P): C 180.820 180.820 178.768 2.052 RESID 70 (P): CA 66.470 66.470 66.150 0.320 RESID 70 (P): CB 30.657 30.657 31.142 -0.485 RESID 71 (L): N 119.467 119.467 120.419 -0.952 RESID 71 (L): HA 3.845 3.845 3.986 -0.141 RESID 71 (L): C 176.489 176.489 178.104 -1.615 RESID 71 (L): CA 58.207 58.207 57.851 0.356 RESID 71 (L): CB 41.486 41.486 41.551 -0.065 RESID 71 (L): H 7.918 7.918 7.780 0.138 RESID 72 (F): N 119.361 119.361 119.718 -0.357 RESID 72 (F): HA 3.145 3.145 3.369 -0.224 RESID 72 (F): C 175.968 175.968 177.119 -1.151 RESID 72 (F): CA 61.821 61.821 61.842 -0.021 RESID 72 (F): CB 39.547 39.547 38.730 0.817 RESID 72 (F): H 7.903 7.903 8.861 -0.959 RESID 73 (Q): N 116.100 116.100 116.981 -0.881 RESID 73 (Q): HA 3.527 3.527 3.860 -0.333 RESID 73 (Q): C 177.871 177.871 178.682 -0.811 RESID 73 (Q): CA 58.140 58.140 58.806 -0.666 RESID 73 (Q): CB 28.147 28.147 28.117 0.029 RESID 73 (Q): H 9.042 9.042 8.691 0.351 RESID 74 (G): N 107.110 107.110 108.262 -1.152 RESID 74 (G): C 175.894 175.894 176.495 -0.601 RESID 74 (G): CA 47.280 47.280 46.868 0.411 RESID 74 (G): H 8.045 8.045 8.188 -0.143 RESID 75 (I): N 123.629 123.629 122.756 0.873 RESID 75 (I): HA 3.050 3.050 3.369 -0.319 RESID 75 (I): C 178.622 178.622 177.072 1.550 RESID 75 (I): CA 65.257 65.257 64.798 0.459 RESID 75 (I): CB 37.968 37.968 37.481 0.487 RESID 75 (I): H 8.174 8.174 8.005 0.169 RESID 76 (K): N 119.363 119.363 118.637 0.726 RESID 76 (K): HA 3.305 3.305 3.750 -0.445 RESID 76 (K): C 177.909 177.909 178.300 -0.391 RESID 76 (K): CA 59.705 59.705 59.303 0.402 RESID 76 (K): CB 32.350 32.350 31.895 0.455 RESID 76 (K): H 7.600 7.600 7.527 0.073 RESID 77 (D): N 115.190 115.190 118.082 -2.892 RESID 77 (D): HA 4.482 4.482 4.543 -0.061 RESID 77 (D): C 178.825 178.825 178.189 0.636 RESID 77 (D): CA 56.280 56.280 56.178 0.102 RESID 77 (D): CB 41.190 41.190 41.720 -0.530 RESID 77 (D): H 8.482 8.482 8.297 0.185 RESID 78 (S): N 112.576 112.576 116.056 -3.480 RESID 78 (S): HA 4.728 4.728 4.348 0.381 RESID 78 (S): C 174.556 174.556 175.068 -0.512 RESID 78 (S): CA 60.045 60.045 60.042 0.003 RESID 78 (S): CB 64.643 64.643 63.830 0.813 RESID 78 (S): H 8.273 8.273 7.884 0.389 RESID 79 (L): N 120.833 120.833 121.086 -0.253 RESID 79 (L): HA 4.815 4.815 4.366 0.449 RESID 79 (L): C 176.251 176.251 178.792 -2.541 RESID 79 (L): CA 53.960 53.960 56.361 -2.401 RESID 79 (L): CB 39.196 39.196 42.165 -2.969 RESID 79 (L): H 7.025 7.025 7.471 -0.446 RESID 80 (G): N 108.861 108.861 106.738 2.123 RESID 80 (G): C 173.623 173.623 173.537 0.086 RESID 80 (G): CA 46.229 46.229 46.398 -0.169 RESID 80 (G): H 7.499 7.499 8.168 -0.669 RESID 81 (F): N 121.441 121.441 119.766 1.675 RESID 81 (F): HA 5.060 5.060 4.974 0.086 RESID 81 (F): C 174.411 174.411 172.575 1.836 RESID 81 (F): CA 57.211 57.211 56.394 0.817 RESID 81 (F): CB 40.620 40.620 42.032 -1.412 RESID 81 (F): H 8.018 8.018 7.518 0.500 RESID 82 (Q): N 126.480 126.480 123.448 3.032 RESID 82 (Q): HA 4.890 4.890 4.609 0.281 RESID 82 (Q): C 172.700 172.700 173.523 -0.823 RESID 82 (Q): CA 54.177 54.177 51.765 2.412 RESID 82 (Q): CB 32.600 32.600 30.432 2.168 RESID 82 (Q): H 9.588 9.588 7.396 2.192 RESID 83 (P): HA 4.373 4.373 4.117 0.256 RESID 83 (P): C 178.163 178.163 176.586 1.577 RESID 83 (P): CA 63.691 63.691 64.377 -0.686 RESID 83 (P): CB 31.865 31.865 32.472 -0.607 RESID 84 (N): N 116.900 116.900 113.834 3.066 RESID 84 (N): HA 4.769 4.769 4.842 -0.073 RESID 84 (N): C 173.332 173.332 173.625 -0.293 RESID 84 (N): CA 52.560 52.560 52.642 -0.082 RESID 84 (N): CB 39.260 39.260 40.556 -1.296 RESID 84 (N): H 8.578 8.578 8.082 0.496 RESID 85 (L): N 124.380 124.380 122.763 1.617 RESID 85 (L): HA 4.046 4.046 4.215 -0.169 RESID 85 (L): C 175.880 175.880 175.810 0.070 RESID 85 (L): CA 55.842 55.842 54.775 1.067 RESID 85 (L): CB 42.300 42.300 43.209 -0.909 RESID 85 (L): H 7.240 7.240 7.640 -0.400 RESID 86 (R): N 128.715 128.715 124.229 4.486 RESID 86 (R): HA 5.794 5.794 5.670 0.124 RESID 86 (R): C 175.554 175.554 175.538 0.016 RESID 86 (R): CA 54.442 54.442 53.003 1.439 RESID 86 (R): CB 32.873 32.873 33.145 -0.272 RESID 86 (R): H 7.732 7.732 7.840 -0.108 RESID 87 (Y): N 117.420 117.420 118.259 -0.839 RESID 87 (Y): HA 6.765 6.765 5.935 0.830 RESID 87 (Y): C 172.931 172.931 173.692 -0.761 RESID 87 (Y): CA 55.261 55.261 55.964 -0.703 RESID 87 (Y): CB 44.938 44.938 41.892 3.046 RESID 87 (Y): H 8.783 8.783 7.978 0.805 RESID 88 (G): N 107.765 107.765 105.912 1.853 RESID 88 (G): C 172.621 172.621 171.832 0.789 RESID 88 (G): CA 43.861 43.861 43.411 0.450 RESID 88 (G): H 8.905 8.905 8.746 0.159 RESID 89 (V): N 118.180 118.180 118.725 -0.545 RESID 89 (V): HA 5.001 5.001 4.916 0.085 RESID 89 (V): C 172.939 172.939 173.879 -0.940 RESID 89 (V): CA 60.999 60.999 60.907 0.092 RESID 89 (V): CB 36.398 36.398 36.304 0.094 RESID 89 (V): H 7.499 7.499 8.366 -0.867 RESID 90 (I): N 125.000 125.000 124.615 0.385 RESID 90 (I): HA 4.127 4.127 4.143 -0.016 RESID 90 (I): C 173.099 173.099 173.852 -0.753 RESID 90 (I): CA 60.488 60.488 59.766 0.722 RESID 90 (I): CB 40.398 40.398 40.331 0.067 RESID 90 (I): H 8.810 8.810 8.753 0.057 RESID 91 (A): N 129.036 129.036 129.721 -0.685 RESID 91 (A): HA 5.326 5.326 5.314 0.012 RESID 91 (A): C 174.000 174.000 175.735 -1.735 RESID 91 (A): CA 49.000 49.000 49.617 -0.617 RESID 91 (A): CB 22.100 22.100 21.147 0.953 RESID 91 (A): H 9.253 9.253 8.925 0.328 RESID 92 (L): HA 4.931 4.931 5.066 -0.135 RESID 92 (L): C 177.366 177.366 176.256 1.110 RESID 92 (L): CA 54.917 54.917 54.251 0.666 RESID 92 (L): CB 43.400 43.400 46.262 -2.862 RESID 93 (G): N 110.663 110.663 108.090 2.573 RESID 93 (G): C 172.029 172.029 171.821 0.208 RESID 93 (G): CA 45.730 45.730 45.955 -0.225 RESID 93 (G): H 8.687 8.687 8.538 0.149 RESID 94 (D): N 119.304 119.304 120.835 -1.531 RESID 94 (D): HA 5.260 5.260 5.587 -0.327 RESID 94 (D): C 176.978 176.978 178.039 -1.061 RESID 94 (D): CA 53.607 53.607 51.475 2.131 RESID 94 (D): CB 43.000 43.000 42.643 0.357 RESID 94 (D): H 8.129 8.129 8.428 -0.299 RESID 95 (S): N 123.897 123.897 123.364 0.533 RESID 95 (S): HA 3.895 3.895 3.986 -0.091 RESID 95 (S): C 175.243 175.243 175.477 -0.234 RESID 95 (S): CA 60.183 60.183 60.692 -0.509 RESID 95 (S): CB 61.700 61.700 62.634 -0.934 RESID 95 (S): H 8.878 8.878 9.471 -0.593 RESID 96 (S): N 119.248 119.248 116.294 2.954 RESID 96 (S): HA 4.209 4.209 4.322 -0.113 RESID 96 (S): C 173.900 173.900 174.814 -0.914 RESID 96 (S): CA 60.197 60.197 59.657 0.540 RESID 96 (S): CB 63.000 63.000 63.748 -0.748 RESID 96 (S): H 9.124 9.124 8.419 0.705 RESID 97 (Y): N 120.889 120.889 121.956 -1.067 RESID 97 (Y): HA 4.888 4.888 4.419 0.469 RESID 97 (Y): C 175.972 175.972 177.711 -1.739 RESID 97 (Y): CA 55.750 55.750 58.967 -3.216 RESID 97 (Y): CB 39.820 39.820 38.688 1.132 RESID 97 (Y): H 7.664 7.664 8.141 -0.477 RESID 98 (V): N 116.952 116.952 123.552 -6.600 RESID 98 (V): HA 4.060 4.060 3.750 0.310 RESID 98 (V): C 175.969 175.969 176.209 -0.240 RESID 98 (V): CA 62.840 62.840 65.380 -2.540 RESID 98 (V): CB 32.600 32.600 31.326 1.274 RESID 98 (V): H 7.970 7.970 8.677 -0.707 RESID 99 (N): N 118.156 118.156 116.060 2.096 RESID 99 (N): HA 4.511 4.511 4.744 -0.233 RESID 99 (N): C 174.329 174.329 176.258 -1.929 RESID 99 (N): CA 53.031 53.031 52.806 0.225 RESID 99 (N): CB 37.238 37.238 39.535 -2.297 RESID 99 (N): H 8.296 8.296 7.805 0.491 RESID 100 (F): N 118.649 118.649 121.068 -2.419 RESID 100 (F): HA 4.415 4.415 3.958 0.457 RESID 100 (F): C 174.400 174.400 175.407 -1.007 RESID 100 (F): CA 58.190 58.190 60.914 -2.724 RESID 100 (F): CB 39.679 39.679 37.879 1.800 RESID 100 (F): H 7.855 7.855 8.136 -0.281 RESID 101 (C): HA 3.585 3.585 4.149 -0.564 RESID 101 (C): CA 62.740 62.740 57.884 4.856 RESID 101 (C): CB 26.000 26.000 27.126 -1.126 RESID 101 (C): H 9.240 9.240 8.000 1.240 RESID 102 (N): HA 4.220 4.220 4.410 -0.190 RESID 102 (N): CA 57.200 57.200 56.375 0.825 RESID 102 (N): CB 38.600 38.600 38.618 -0.019 RESID 102 (N): H 8.300 8.300 8.490 -0.190 RESID 103 (G): C 175.690 175.690 175.704 -0.014 RESID 103 (G): CA 47.350 47.350 46.813 0.537 RESID 104 (G): N 106.150 106.150 109.929 -3.779 RESID 104 (G): C 174.570 174.570 176.135 -1.565 RESID 104 (G): CA 47.350 47.350 46.460 0.890 RESID 104 (G): H 7.108 7.108 7.688 -0.580 RESID 105 (K): N 120.732 120.732 122.331 -1.599 RESID 105 (K): HA 3.937 3.937 3.920 0.017 RESID 105 (K): C 179.706 179.706 178.962 0.744 RESID 105 (K): CA 60.308 60.308 60.091 0.217 RESID 105 (K): CB 31.797 31.797 32.226 -0.429 RESID 105 (K): H 7.708 7.708 7.671 0.037 RESID 106 (Q): N 119.087 119.087 118.556 0.531 RESID 106 (Q): HA 4.142 4.142 4.079 0.063 RESID 106 (Q): C 179.418 179.418 178.484 0.934 RESID 106 (Q): CA 58.875 58.875 59.174 -0.299 RESID 106 (Q): CB 28.759 28.759 28.633 0.126 RESID 106 (Q): H 8.738 8.738 8.440 0.298 RESID 107 (F): N 123.088 123.088 120.068 3.020 RESID 107 (F): HA 4.250 4.250 4.340 -0.090 RESID 107 (F): C 178.403 178.403 177.575 0.828 RESID 107 (F): CA 62.185 62.185 61.737 0.448 RESID 107 (F): CB 39.451 39.451 39.111 0.340 RESID 107 (F): H 7.922 7.922 8.165 -0.243 RESID 108 (D): N 117.118 117.118 120.551 -3.433 RESID 108 (D): HA 4.374 4.374 4.449 -0.075 RESID 108 (D): C 176.973 176.973 178.300 -1.327 RESID 108 (D): CA 58.429 58.429 57.697 0.733 RESID 108 (D): CB 44.123 44.123 41.053 3.070 RESID 108 (D): H 8.305 8.305 8.330 -0.025 RESID 109 (A): N 118.590 118.590 122.145 -3.555 RESID 109 (A): HA 4.050 4.050 4.046 0.004 RESID 109 (A): C 180.430 180.430 179.352 1.078 RESID 109 (A): CA 55.196 55.196 55.054 0.142 RESID 109 (A): CB 18.107 18.107 18.604 -0.497 RESID 109 (A): H 8.332 8.332 8.210 0.122 RESID 110 (L): N 120.402 120.402 119.894 0.508 RESID 110 (L): HA 4.085 4.085 3.812 0.273 RESID 110 (L): C 177.801 177.801 178.730 -0.929 RESID 110 (L): CA 57.640 57.640 57.733 -0.093 RESID 110 (L): CB 41.756 41.756 40.659 1.097 RESID 110 (L): H 7.868 7.868 8.002 -0.134 RESID 111 (L): N 116.945 116.945 116.697 0.248 RESID 111 (L): HA 3.718 3.718 4.052 -0.334 RESID 111 (L): C 179.838 179.838 179.794 0.044 RESID 111 (L): CA 57.965 57.965 57.136 0.829 RESID 111 (L): CB 38.860 38.860 41.213 -2.353 RESID 111 (L): H 7.704 7.704 7.177 0.527 RESID 112 (Q): N 118.484 118.484 117.190 1.294 RESID 112 (Q): HA 4.141 4.141 4.153 -0.012 RESID 112 (Q): C 181.218 181.218 178.036 3.182 RESID 112 (Q): CA 58.966 58.966 57.709 1.257 RESID 112 (Q): CB 29.260 29.260 28.287 0.973 RESID 112 (Q): H 8.441 8.441 8.040 0.401 RESID 113 (E): N 122.905 122.905 115.821 7.084 RESID 113 (E): HA 4.181 4.181 4.151 0.030 RESID 113 (E): C 178.001 178.001 177.314 0.687 RESID 113 (E): CA 58.985 58.985 57.538 1.448 RESID 113 (E): CB 29.270 29.270 29.467 -0.197 RESID 113 (E): H 8.305 8.305 7.829 0.476 RESID 114 (Q): N 117.332 117.332 117.850 -0.518 RESID 114 (Q): HA 4.595 4.595 4.288 0.307 RESID 114 (Q): C 174.538 174.538 176.718 -2.180 RESID 114 (Q): CA 56.417 56.417 57.476 -1.059 RESID 114 (Q): CB 25.830 25.830 30.651 -4.821 RESID 114 (Q): H 7.520 7.520 7.462 0.058 RESID 115 (S): N 109.100 109.100 109.751 -0.651 RESID 115 (S): HA 4.200 4.200 4.531 -0.331 RESID 115 (S): C 172.302 172.302 173.666 -1.364 RESID 115 (S): CA 60.400 60.400 58.508 1.892 RESID 115 (S): CB 61.325 61.325 66.050 -4.725 RESID 115 (S): H 7.950 7.950 7.817 0.133 RESID 116 (A): N 121.059 121.059 125.804 -4.745 RESID 116 (A): HA 4.794 4.794 4.298 0.496 RESID 116 (A): C 176.774 176.774 175.793 0.981 RESID 116 (A): CA 51.690 51.690 52.162 -0.472 RESID 116 (A): CB 21.365 21.365 20.689 0.676 RESID 116 (A): H 7.813 7.813 7.866 -0.053 RESID 117 (Q): N 118.000 118.000 118.809 -0.809 RESID 117 (Q): HA 4.618 4.618 4.724 -0.106 RESID 117 (Q): C 173.769 173.769 174.844 -1.075 RESID 117 (Q): CA 54.556 54.556 54.678 -0.122 RESID 117 (Q): CB 30.735 30.735 31.809 -1.074 RESID 117 (Q): H 8.591 8.591 8.340 0.251 RESID 118 (R): N 127.947 127.947 125.628 2.319 RESID 118 (R): HA 3.308 3.308 3.133 0.175 RESID 118 (R): C 176.758 176.758 176.044 0.714 RESID 118 (R): CA 56.186 56.186 56.541 -0.355 RESID 118 (R): CB 30.310 30.310 30.982 -0.672 RESID 118 (R): H 8.659 8.659 8.872 -0.213 RESID 119 (V): N 131.939 131.939 124.850 7.089 RESID 119 (V): HA 4.113 4.113 4.108 0.005 RESID 119 (V): C 176.775 176.775 175.900 0.875 RESID 119 (V): CA 62.174 62.174 62.059 0.115 RESID 119 (V): CB 32.394 32.394 32.882 -0.488 RESID 119 (V): H 9.520 9.520 8.300 1.220 RESID 120 (G): N 116.074 116.074 107.304 8.770 RESID 120 (G): C 172.757 172.757 174.342 -1.585 RESID 120 (G): CA 43.898 43.898 44.754 -0.856 RESID 120 (G): H 8.755 8.755 8.336 0.419 RESID 121 (E): N 118.754 118.754 120.325 -1.571 RESID 121 (E): HA 4.666 4.666 4.341 0.325 RESID 121 (E): C 177.419 177.419 177.101 0.318 RESID 121 (E): CA 54.491 54.491 57.300 -2.809 RESID 121 (E): CB 31.498 31.498 30.276 1.222 RESID 121 (E): H 8.594 8.594 8.612 -0.018 RESID 122 (M): N 122.642 122.642 120.331 2.311 RESID 122 (M): HA 4.415 4.415 4.890 -0.475 RESID 122 (M): C 175.351 175.351 174.897 0.454 RESID 122 (M): CA 57.024 57.024 54.550 2.474 RESID 122 (M): CB 34.210 34.210 33.616 0.594 RESID 122 (M): H 8.892 8.892 8.414 0.478 RESID 123 (L): N 129.535 129.535 122.000 7.535 RESID 123 (L): HA 4.350 4.350 4.466 -0.116 RESID 123 (L): C 173.124 173.124 174.537 -1.413 RESID 123 (L): CA 53.739 53.739 53.022 0.717 RESID 123 (L): CB 41.078 41.078 42.842 -1.764 RESID 123 (L): H 7.868 7.868 7.354 0.514 RESID 124 (L): N 127.120 127.120 125.788 1.332 RESID 124 (L): HA 5.055 5.055 4.652 0.403 RESID 124 (L): C 176.379 176.379 176.164 0.215 RESID 124 (L): CA 53.550 53.550 53.096 0.454 RESID 124 (L): CB 41.378 41.378 42.579 -1.201 RESID 124 (L): H 8.346 8.346 8.272 0.074 RESID 125 (I): N 124.337 124.337 125.041 -0.704 RESID 125 (I): HA 4.180 4.180 4.320 -0.140 RESID 125 (I): C 174.303 174.303 175.130 -0.827 RESID 125 (I): CA 61.100 61.100 61.993 -0.893 RESID 125 (I): CB 39.943 39.943 39.911 0.032 RESID 125 (I): H 8.974 8.974 8.655 0.319 RESID 126 (D): N 127.113 127.113 128.633 -1.520 RESID 126 (D): HA 5.115 5.115 5.527 -0.412 RESID 126 (D): C 176.766 176.766 176.199 0.567 RESID 126 (D): CA 51.847 51.847 52.014 -0.167 RESID 126 (D): CB 41.100 41.100 42.424 -1.324 RESID 126 (D): H 9.397 9.397 8.429 0.968 RESID 127 (A): N 131.178 131.178 130.619 0.559 RESID 127 (A): HA 4.316 4.316 4.687 -0.371 RESID 127 (A): C 178.530 178.530 178.343 0.187 RESID 127 (A): CA 53.847 53.847 53.975 -0.128 RESID 127 (A): CB 18.792 18.792 19.184 -0.393 RESID 127 (A): H 9.696 9.696 9.016 0.680 RESID 128 (S): N 112.064 112.064 112.082 -0.018 RESID 128 (S): HA 4.224 4.224 4.382 -0.158 RESID 128 (S): C 175.000 175.000 175.503 -0.503 RESID 128 (S): CA 61.246 61.246 60.424 0.822 RESID 128 (S): CB 63.310 63.310 63.531 -0.221 RESID 128 (S): H 8.373 8.373 8.104 0.269 RESID 129 (E): N 119.468 119.468 119.885 -0.417 RESID 129 (E): HA 4.400 4.400 4.432 -0.032 RESID 129 (E): C 175.947 175.947 176.074 -0.127 RESID 129 (E): CA 56.415 56.415 57.023 -0.608 RESID 129 (E): CB 31.730 31.730 31.456 0.274 RESID 129 (E): H 7.267 7.267 7.560 -0.293 RESID 130 (N): N 115.968 115.968 117.696 -1.728 RESID 130 (N): HA 5.166 5.166 5.116 0.050 RESID 130 (N): C 172.000 172.000 173.794 -1.794 RESID 130 (N): CA 50.223 50.223 50.884 -0.661 RESID 130 (N): CB 39.666 39.666 39.887 -0.221 RESID 130 (N): H 8.072 8.072 8.085 -0.013 RESID 131 (P): HA 4.550 4.550 4.629 -0.079 RESID 131 (P): C 176.400 176.400 176.272 0.128 RESID 131 (P): CA 63.500 63.500 63.716 -0.216 RESID 131 (P): CB 32.300 32.300 31.850 0.450 RESID 132 (E): N 119.000 119.000 118.874 0.126 RESID 132 (E): HA 5.020 5.020 4.928 0.092 RESID 132 (E): C 174.200 174.200 175.132 -0.932 RESID 132 (E): CA 53.000 53.000 52.977 0.023 RESID 132 (E): CB 29.700 29.700 29.525 0.175 RESID 132 (E): H 7.690 7.690 8.174 -0.484 RESID 133 (P): HA 4.000 4.000 4.242 -0.242 RESID 133 (P): C 177.391 177.391 178.149 -0.758 RESID 133 (P): CA 65.469 65.469 65.357 0.112 RESID 133 (P): CB 32.145 32.145 32.051 0.094 RESID 134 (E): N 122.846 122.846 117.722 5.124 RESID 134 (E): HA 5.220 5.220 4.197 1.023 RESID 134 (E): C 178.385 178.385 178.620 -0.235 RESID 134 (E): CA 57.592 57.592 59.460 -1.868 RESID 134 (E): CB 26.590 26.590 28.240 -1.650 RESID 134 (E): H 10.707 10.707 8.909 1.798 RESID 135 (T): N 113.016 113.016 111.451 1.565 RESID 135 (T): HA 4.182 4.182 4.252 -0.070 RESID 135 (T): C 176.460 176.460 175.808 0.652 RESID 135 (T): CA 64.752 64.752 64.940 -0.188 RESID 135 (T): CB 69.248 69.248 68.722 0.526 RESID 135 (T): H 8.168 8.168 7.965 0.203 RESID 136 (E): N 118.978 118.978 121.654 -2.676 RESID 136 (E): HA 4.564 4.564 4.428 0.136 RESID 136 (E): C 178.370 178.370 178.669 -0.299 RESID 136 (E): CA 56.913 56.913 58.578 -1.665 RESID 136 (E): CB 32.100 32.100 30.621 1.479 RESID 136 (E): H 7.680 7.680 7.612 0.068 RESID 137 (S): N 116.501 116.501 115.606 0.895 RESID 137 (S): HA 4.033 4.033 4.256 -0.223 RESID 137 (S): C 175.670 175.670 176.624 -0.954 RESID 137 (S): CA 62.330 62.330 61.842 0.488 RESID 137 (S): CB 61.380 61.380 63.048 -1.668 RESID 137 (S): H 8.824 8.824 8.259 0.565 RESID 138 (N): N 123.517 123.517 121.560 1.957 RESID 138 (N): HA 4.591 4.591 4.714 -0.123 RESID 138 (N): C 175.700 175.700 175.344 0.356 RESID 138 (N): CA 57.486 57.486 58.035 -0.549 RESID 138 (N): CB 34.253 34.253 37.117 -2.864 RESID 138 (N): H 8.564 8.564 8.600 -0.036 RESID 139 (P): HA 4.455 4.455 4.321 0.134 RESID 139 (P): C 180.033 180.033 178.422 1.611 RESID 139 (P): CA 65.610 65.610 65.280 0.330 RESID 139 (P): CB 30.536 30.536 31.300 -0.764 RESID 140 (W): N 119.700 119.700 121.803 -2.103 RESID 140 (W): HA 4.333 4.333 4.421 -0.088 RESID 140 (W): C 179.195 179.195 178.048 1.147 RESID 140 (W): CA 62.180 62.180 61.896 0.284 RESID 140 (W): CB 30.751 30.751 29.549 1.202 RESID 140 (W): H 7.057 7.057 7.498 -0.441 RESID 141 (V): N 122.879 122.879 119.254 3.625 RESID 141 (V): HA 3.736 3.736 3.712 0.024 RESID 141 (V): C 177.416 177.416 178.558 -1.142 RESID 141 (V): CA 66.716 66.716 67.166 -0.450 RESID 141 (V): CB 31.432 31.432 31.623 -0.191 RESID 141 (V): H 9.629 9.629 8.924 0.705 RESID 142 (E): N 119.965 119.965 119.322 0.643 RESID 142 (E): HA 3.732 3.732 3.991 -0.259 RESID 142 (E): C 178.800 178.800 178.762 0.038 RESID 142 (E): CA 59.332 59.332 59.317 0.015 RESID 142 (E): CB 29.560 29.560 29.300 0.260 RESID 142 (E): H 8.551 8.551 8.219 0.332 RESID 143 (Q): N 115.364 115.364 119.969 -4.605 RESID 143 (Q): HA 4.290 4.290 4.060 0.230 RESID 143 (Q): C 177.840 177.840 177.931 -0.091 RESID 143 (Q): CA 59.363 59.363 58.329 1.034 RESID 143 (Q): CB 29.362 29.362 28.402 0.960 RESID 143 (Q): H 7.380 7.380 7.874 -0.494 RESID 144 (W): N 126.680 126.680 122.004 4.676 RESID 144 (W): HA 3.334 3.334 3.989 -0.655 RESID 144 (W): C 178.200 178.200 178.587 -0.387 RESID 144 (W): CA 62.960 62.960 60.790 2.170 RESID 144 (W): CB 28.525 28.525 28.304 0.221 RESID 144 (W): H 9.215 9.215 8.571 0.644 RESID 145 (G): N 100.130 100.130 105.380 -5.250 RESID 145 (G): C 177.391 177.391 175.535 1.856 RESID 145 (G): CA 46.760 46.760 47.055 -0.295 RESID 145 (G): H 8.834 8.834 8.647 0.187 RESID 146 (T): N 110.831 110.831 113.139 -2.308 RESID 146 (T): HA 4.319 4.319 4.048 0.271 RESID 146 (T): C 175.574 175.574 175.531 0.043 RESID 146 (T): CA 63.260 63.260 64.364 -1.104 RESID 146 (T): CB 69.660 69.660 68.733 0.927 RESID 146 (T): H 7.594 7.594 7.566 0.028 RESID 147 (L): N 120.678 120.678 120.206 0.472 RESID 147 (L): HA 4.058 4.058 4.188 -0.130 RESID 147 (L): C 177.176 177.176 176.651 0.525 RESID 147 (L): CA 54.314 54.314 55.504 -1.190 RESID 147 (L): CB 41.228 41.228 41.532 -0.304 RESID 147 (L): H 7.458 7.458 7.569 -0.111 RESID 148 (L): N 117.062 117.062 118.394 -1.332 RESID 148 (L): HA 3.718 3.718 3.712 0.006 RESID 148 (L): C 175.570 175.570 177.071 -1.501 RESID 148 (L): CA 53.951 53.951 54.747 -0.796 RESID 148 (L): CB 39.600 39.600 40.453 -0.853 RESID 148 (L): H 6.482 6.482 7.022 -0.540 N HA C CA CB H RESID 3 (E): 2.077 -0.283 -1.014 0.303 -0.107 -0.113 RESID 4 (I): -4.701 0.380 0.739 -0.200 2.986 -0.405 RESID 5 (G): 5.099 ----- -1.406 0.700 ----- 0.517 RESID 6 (I): 0.961 0.348 -0.435 -0.635 -1.235 0.062 RESID 7 (F): -0.147 -0.848 -0.499 1.869 0.799 -0.453 RESID 8 (V): ----- -0.071 -0.345 2.384 -1.153 ----- RESID 9 (G): -2.973 ----- -0.681 0.241 ----- 0.658 RESID 12 (Y): ----- 0.416 0.957 -0.816 0.122 ----- RESID 13 (G): 1.492 ----- 1.900 0.865 ----- -0.096 RESID 17 (L): ----- 0.024 1.223 0.192 0.048 ----- RESID 18 (V): -0.521 -0.305 0.574 0.880 0.463 -0.412 RESID 19 (A): 0.194 -0.125 -1.350 0.016 2.030 0.122 RESID 20 (E): 0.493 0.023 1.565 0.583 -0.015 0.768 RESID 21 (E): 1.856 -0.029 0.610 0.074 0.276 0.633 RESID 22 (A): -1.566 -0.001 -0.570 -1.018 -0.433 -0.390 RESID 23 (E): -0.438 -0.621 -0.283 0.629 -0.573 0.055 RESID 24 (A): -0.268 -0.065 1.215 0.425 -0.589 -0.420 RESID 25 (I): 1.296 0.015 0.552 -1.162 0.755 -0.746 RESID 26 (L): -1.034 0.074 0.224 -0.409 -0.191 0.052 RESID 27 (T): 2.142 0.182 2.658 -0.369 -0.249 0.210 RESID 28 (A): 3.716 0.058 0.114 0.786 -0.576 0.045 RESID 29 (Q): -1.145 0.029 -0.478 -0.774 -0.244 -0.666 RESID 30 (G): 2.385 ----- 0.586 -0.082 ----- 0.322 RESID 31 (H): 0.202 0.217 0.646 -0.091 0.680 -0.571 RESID 32 (K): 0.945 0.169 0.121 0.246 0.298 -0.076 RESID 33 (A): 0.526 0.122 -0.801 -0.592 0.495 0.843 RESID 34 (T): 0.582 -0.187 -1.426 1.106 -0.039 -0.853 RESID 35 (V): 4.665 -0.302 -0.403 0.455 -0.004 0.175 RESID 36 (F): 1.693 -0.163 0.097 0.930 -0.387 -0.036 RESID 37 (E): 0.279 -0.010 -0.491 -0.107 0.541 -0.196 RESID 38 (D): -1.443 0.415 -0.701 0.139 0.140 1.291 RESID 39 (P): ----- 0.129 0.332 -0.497 1.051 ----- RESID 40 (E): -1.866 0.112 -0.511 -0.124 2.234 0.637 RESID 41 (L): -0.650 -0.282 1.268 1.038 -0.123 0.514 RESID 42 (S): -3.442 -0.212 1.050 0.733 -0.762 -0.111 RESID 43 (D): -0.492 -0.268 0.080 1.295 1.550 -0.190 RESID 44 (W): -2.961 -0.003 -0.119 0.420 0.290 0.016 RESID 45 (L): -6.876 0.152 0.704 -0.663 -0.260 -0.771 RESID 46 (P): ----- 0.173 -0.587 0.755 0.409 ----- RESID 47 (Y): -2.275 -0.476 -2.188 1.827 0.647 0.171 RESID 48 (Q): -3.609 -0.104 -1.680 0.249 2.246 -0.197 RESID 49 (D): 0.983 0.035 0.676 -2.181 -1.070 -0.561 RESID 50 (K): 4.569 -0.010 -2.348 -0.906 -2.013 0.565 RESID 51 (Y): 2.705 0.353 0.169 -0.131 0.369 -0.695 RESID 52 (V): -3.691 0.507 -0.153 -1.826 1.421 0.199 RESID 53 (L): -1.654 -0.277 0.549 -0.584 -0.978 0.021 RESID 54 (V): 1.673 -0.479 -0.875 2.088 0.025 -0.181 RESID 55 (V): -0.505 0.229 -0.007 -0.500 -0.922 -0.264 RESID 56 (T): -0.667 0.846 -0.833 -1.549 0.097 -0.301 RESID 57 (S): ----- 0.519 ----- -1.048 0.419 -0.673 RESID 58 (T): ----- ----- ----- ----- ----- 0.376 RESID 59 (T): ----- 0.729 ----- -3.781 4.684 1.442 RESID 60 (G): ----- ----- ----- 1.890 ----- ----- RESID 61 (Q): ----- 0.185 -0.016 -0.297 1.875 ----- RESID 62 (G): 0.007 ----- -0.499 0.668 ----- -0.098 RESID 63 (D): 0.112 0.275 ----- -0.640 1.043 -0.926 RESID 64 (L): ----- -0.066 ----- 1.489 -1.346 0.231 RESID 65 (P): ----- -0.151 ----- -0.052 -0.293 ----- RESID 66 (D): 0.616 -0.028 ----- 1.207 0.287 -0.204 RESID 67 (S): ----- -0.134 0.466 0.214 -0.266 ----- RESID 68 (I): -0.839 0.751 -2.138 -0.542 4.091 0.291 RESID 69 (V): 2.856 0.076 -0.254 -1.141 0.863 -0.832 RESID 70 (P): ----- 0.017 2.052 0.320 -0.485 ----- RESID 71 (L): -0.952 -0.141 -1.615 0.356 -0.065 0.138 RESID 72 (F): -0.357 -0.224 -1.151 -0.021 0.817 -0.959 RESID 73 (Q): -0.881 -0.333 -0.811 -0.666 0.029 0.351 RESID 74 (G): -1.152 ----- -0.601 0.411 ----- -0.143 RESID 75 (I): 0.873 -0.319 1.550 0.459 0.487 0.169 RESID 76 (K): 0.726 -0.445 -0.391 0.402 0.455 0.073 RESID 77 (D): -2.892 -0.061 0.636 0.102 -0.530 0.185 RESID 78 (S): -3.480 0.381 -0.512 0.003 0.813 0.389 RESID 79 (L): -0.253 0.449 -2.541 -2.401 -2.969 -0.446 RESID 80 (G): 2.123 ----- 0.086 -0.169 ----- -0.669 RESID 81 (F): 1.675 0.086 1.836 0.817 -1.412 0.500 RESID 82 (Q): 3.032 0.281 -0.823 2.412 2.168 2.192 RESID 83 (P): ----- 0.256 1.577 -0.686 -0.607 ----- RESID 84 (N): 3.066 -0.073 -0.293 -0.082 -1.296 0.496 RESID 85 (L): 1.617 -0.169 0.070 1.067 -0.909 -0.400 RESID 86 (R): 4.486 0.124 0.016 1.439 -0.272 -0.108 RESID 87 (Y): -0.839 0.830 -0.761 -0.703 3.046 0.805 RESID 88 (G): 1.853 ----- 0.789 0.450 ----- 0.159 RESID 89 (V): -0.545 0.085 -0.940 0.092 0.094 -0.867 RESID 90 (I): 0.385 -0.016 -0.753 0.722 0.067 0.057 RESID 91 (A): -0.685 0.012 -1.735 -0.617 0.953 0.328 RESID 92 (L): ----- -0.135 1.110 0.666 -2.862 ----- RESID 93 (G): 2.573 ----- 0.208 -0.225 ----- 0.149 RESID 94 (D): -1.531 -0.327 -1.061 2.131 0.357 -0.299 RESID 95 (S): 0.533 -0.091 -0.234 -0.509 -0.934 -0.593 RESID 96 (S): 2.954 -0.113 -0.914 0.540 -0.748 0.705 RESID 97 (Y): -1.067 0.469 -1.739 -3.216 1.132 -0.477 RESID 98 (V): -6.600 0.310 -0.240 -2.540 1.274 -0.707 RESID 99 (N): 2.096 -0.233 -1.929 0.225 -2.297 0.491 RESID 100 (F): -2.419 0.457 -1.007 -2.724 1.800 -0.281 RESID 101 (C): ----- -0.564 ----- 4.856 -1.126 1.240 RESID 102 (N): ----- -0.190 ----- 0.825 -0.019 -0.190 RESID 103 (G): ----- ----- -0.014 0.537 ----- ----- RESID 104 (G): -3.779 ----- -1.565 0.890 ----- -0.580 RESID 105 (K): -1.599 0.017 0.744 0.217 -0.429 0.037 RESID 106 (Q): 0.531 0.063 0.934 -0.299 0.126 0.298 RESID 107 (F): 3.020 -0.090 0.828 0.448 0.340 -0.243 RESID 108 (D): -3.433 -0.075 -1.327 0.733 3.070 -0.025 RESID 109 (A): -3.555 0.004 1.078 0.142 -0.497 0.122 RESID 110 (L): 0.508 0.273 -0.929 -0.093 1.097 -0.134 RESID 111 (L): 0.248 -0.334 0.044 0.829 -2.353 0.527 RESID 112 (Q): 1.294 -0.012 3.182 1.257 0.973 0.401 RESID 113 (E): 7.084 0.030 0.687 1.448 -0.197 0.476 RESID 114 (Q): -0.518 0.307 -2.180 -1.059 -4.821 0.058 RESID 115 (S): -0.651 -0.331 -1.364 1.892 -4.725 0.133 RESID 116 (A): -4.745 0.496 0.981 -0.472 0.676 -0.053 RESID 117 (Q): -0.809 -0.106 -1.075 -0.122 -1.074 0.251 RESID 118 (R): 2.319 0.175 0.714 -0.355 -0.672 -0.213 RESID 119 (V): 7.089 0.005 0.875 0.115 -0.488 1.220 RESID 120 (G): 8.770 ----- -1.585 -0.856 ----- 0.419 RESID 121 (E): -1.571 0.325 0.318 -2.809 1.222 -0.018 RESID 122 (M): 2.311 -0.475 0.454 2.474 0.594 0.478 RESID 123 (L): 7.535 -0.116 -1.413 0.717 -1.764 0.514 RESID 124 (L): 1.332 0.403 0.215 0.454 -1.201 0.074 RESID 125 (I): -0.704 -0.140 -0.827 -0.893 0.032 0.319 RESID 126 (D): -1.520 -0.412 0.567 -0.167 -1.324 0.968 RESID 127 (A): 0.559 -0.371 0.187 -0.128 -0.393 0.680 RESID 128 (S): -0.018 -0.158 -0.503 0.822 -0.221 0.269 RESID 129 (E): -0.417 -0.032 -0.127 -0.608 0.274 -0.293 RESID 130 (N): -1.728 0.050 -1.794 -0.661 -0.221 -0.013 RESID 131 (P): ----- -0.079 0.128 -0.216 0.450 ----- RESID 132 (E): 0.126 0.092 -0.932 0.023 0.175 -0.484 RESID 133 (P): ----- -0.242 -0.758 0.112 0.094 ----- RESID 134 (E): 5.124 1.023 -0.235 -1.868 -1.650 1.798 RESID 135 (T): 1.565 -0.070 0.652 -0.188 0.526 0.203 RESID 136 (E): -2.676 0.136 -0.299 -1.665 1.479 0.068 RESID 137 (S): 0.895 -0.223 -0.954 0.488 -1.668 0.565 RESID 138 (N): 1.957 -0.123 0.356 -0.549 -2.864 -0.036 RESID 139 (P): ----- 0.134 1.611 0.330 -0.764 ----- RESID 140 (W): -2.103 -0.088 1.147 0.284 1.202 -0.441 RESID 141 (V): 3.625 0.024 -1.142 -0.450 -0.191 0.705 RESID 142 (E): 0.643 -0.259 0.038 0.015 0.260 0.332 RESID 143 (Q): -4.605 0.230 -0.091 1.034 0.960 -0.494 RESID 144 (W): 4.676 -0.655 -0.387 2.170 0.221 0.644 RESID 145 (G): -5.250 ----- 1.856 -0.295 ----- 0.187 RESID 146 (T): -2.308 0.271 0.043 -1.104 0.927 0.028 RESID 147 (L): 0.472 -0.130 0.525 -1.190 -0.304 -0.111 RESID 148 (L): -1.332 0.006 -1.501 -0.796 -0.853 -0.540 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 119 Average Difference: -0.194 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 154 Average Difference: -0.019 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 132 Average Difference: 0.146 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 141 Average Difference: -0.062 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 127 Average Difference: -0.016 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 125 Average Difference: -0.073 +/- 0.547 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.512 -0.283 RESID 2 (A): C 173.315 173.315 175.615 -2.300 RESID 2 (A): CA 51.580 51.580 52.662 -1.082 RESID 2 (A): CB 20.223 20.223 19.800 0.423 RESID 3 (E): N 121.874 121.874 121.818 0.056 RESID 3 (E): HA 5.274 5.274 5.508 -0.234 RESID 3 (E): C 174.545 174.545 175.308 -0.763 RESID 3 (E): CA 55.850 55.850 55.565 0.285 RESID 3 (E): CB 31.720 31.720 32.847 -1.127 RESID 3 (E): H 8.696 8.696 8.430 0.266 RESID 4 (I): N 120.672 120.672 124.777 -4.105 RESID 4 (I): HA 5.109 5.109 4.701 0.408 RESID 4 (I): C 175.463 175.463 174.749 0.714 RESID 4 (I): CA 59.833 59.833 60.088 -0.255 RESID 4 (I): CB 43.670 43.670 40.604 3.066 RESID 4 (I): H 8.860 8.860 9.254 -0.394 RESID 5 (G): N 119.310 119.310 114.598 4.712 RESID 5 (G): C 171.260 171.260 172.733 -1.473 RESID 5 (G): CA 43.820 43.820 43.204 0.616 RESID 5 (G): H 8.469 8.469 8.225 0.244 RESID 6 (I): N 126.915 126.915 125.967 0.948 RESID 6 (I): HA 5.190 5.190 4.967 0.223 RESID 6 (I): C 173.901 173.901 174.363 -0.462 RESID 6 (I): CA 60.000 60.000 60.609 -0.609 RESID 6 (I): CB 38.000 38.000 39.662 -1.662 RESID 6 (I): H 9.056 9.056 9.076 -0.020 RESID 7 (F): N 127.354 127.354 127.106 0.248 RESID 7 (F): HA 4.512 4.512 5.079 -0.567 RESID 7 (F): C 174.230 174.230 174.591 -0.361 RESID 7 (F): CA 58.410 58.410 56.377 2.033 RESID 7 (F): CB 41.728 41.728 41.216 0.512 RESID 7 (F): H 8.960 8.960 9.370 -0.410 RESID 8 (V): HA 5.060 5.060 5.148 -0.088 RESID 8 (V): C 175.450 175.450 175.775 -0.325 RESID 8 (V): CA 61.200 61.200 59.598 1.602 RESID 8 (V): CB 34.437 34.437 34.165 0.272 RESID 9 (G): N 115.000 115.000 117.964 -2.964 RESID 9 (G): C 173.150 173.150 173.454 -0.304 RESID 9 (G): CA 45.000 45.000 44.119 0.881 RESID 9 (G): H 9.393 9.393 9.011 0.382 RESID 12 (Y): HA 4.695 4.695 4.278 0.417 RESID 12 (Y): C 176.560 176.560 176.470 0.090 RESID 12 (Y): CA 57.750 57.750 60.964 -3.214 RESID 12 (Y): CB 38.000 38.000 38.391 -0.391 RESID 13 (G): N 109.870 109.870 105.295 4.575 RESID 13 (G): C 175.930 175.930 174.753 1.177 RESID 13 (G): CA 46.000 46.000 44.445 1.555 RESID 13 (G): H 8.500 8.500 8.569 -0.069 RESID 17 (L): HA 4.230 4.230 4.420 -0.190 RESID 17 (L): C 179.210 179.210 176.911 2.299 RESID 17 (L): CA 58.400 58.400 55.940 2.460 RESID 17 (L): CB 41.300 41.300 42.473 -1.173 RESID 18 (V): N 117.231 117.231 121.457 -4.226 RESID 18 (V): HA 3.323 3.323 3.578 -0.255 RESID 18 (V): C 178.460 178.460 177.337 1.123 RESID 18 (V): CA 66.866 66.866 66.189 0.677 RESID 18 (V): CB 31.460 31.460 31.572 -0.112 RESID 18 (V): H 7.645 7.645 8.590 -0.945 RESID 19 (A): N 121.820 121.820 120.955 0.865 RESID 19 (A): HA 3.816 3.816 3.924 -0.108 RESID 19 (A): C 178.180 178.180 179.503 -1.323 RESID 19 (A): CA 55.576 55.576 55.319 0.257 RESID 19 (A): CB 20.000 20.000 18.078 1.923 RESID 19 (A): H 8.010 8.010 8.326 -0.316 RESID 20 (E): N 118.960 118.960 118.087 0.873 RESID 20 (E): HA 4.016 4.016 4.009 0.007 RESID 20 (E): C 180.950 180.950 179.474 1.476 RESID 20 (E): CA 59.666 59.666 59.281 0.385 RESID 20 (E): CB 29.300 29.300 29.046 0.254 RESID 20 (E): H 8.700 8.700 7.913 0.787 RESID 21 (E): N 121.371 121.371 119.533 1.838 RESID 21 (E): HA 4.044 4.044 4.109 -0.065 RESID 21 (E): C 179.419 179.419 178.832 0.587 RESID 21 (E): CA 59.310 59.310 59.062 0.248 RESID 21 (E): CB 29.561 29.561 29.330 0.231 RESID 21 (E): H 8.632 8.632 7.761 0.871 RESID 22 (A): N 121.329 121.329 122.982 -1.653 RESID 22 (A): HA 4.058 4.058 4.048 0.010 RESID 22 (A): C 178.823 178.823 179.367 -0.544 RESID 22 (A): CA 54.677 54.677 55.606 -0.930 RESID 22 (A): CB 17.643 17.643 18.118 -0.475 RESID 22 (A): H 8.182 8.182 8.648 -0.466 RESID 23 (E): N 119.035 119.035 119.238 -0.203 RESID 23 (E): HA 3.404 3.404 3.998 -0.594 RESID 23 (E): C 178.375 178.375 178.645 -0.270 RESID 23 (E): CA 60.308 60.308 59.649 0.659 RESID 23 (E): CB 28.930 28.930 29.623 -0.693 RESID 23 (E): H 8.387 8.387 8.423 -0.036 RESID 24 (A): N 122.207 122.207 122.228 -0.021 RESID 24 (A): HA 4.030 4.030 4.096 -0.066 RESID 24 (A): C 181.132 181.132 179.882 1.250 RESID 24 (A): CA 55.487 55.487 55.109 0.378 RESID 24 (A): CB 18.000 18.000 18.620 -0.621 RESID 24 (A): H 7.535 7.535 7.788 -0.253 RESID 25 (I): N 121.059 121.059 120.045 1.014 RESID 25 (I): HA 3.664 3.664 3.714 -0.050 RESID 25 (I): C 178.419 178.419 177.914 0.505 RESID 25 (I): CA 65.108 65.108 66.049 -0.941 RESID 25 (I): CB 38.963 38.963 38.137 0.826 RESID 25 (I): H 7.800 7.800 8.560 -0.760 RESID 26 (L): N 119.307 119.307 120.638 -1.331 RESID 26 (L): HA 4.176 4.176 4.197 -0.021 RESID 26 (L): C 179.863 179.863 179.724 0.139 RESID 26 (L): CA 57.946 57.946 58.411 -0.465 RESID 26 (L): CB 41.140 41.140 41.444 -0.304 RESID 26 (L): H 8.509 8.509 8.573 -0.064 RESID 27 (T): N 117.830 117.830 115.803 2.027 RESID 27 (T): HA 4.524 4.524 4.344 0.180 RESID 27 (T): C 179.027 179.027 176.448 2.579 RESID 27 (T): CA 66.000 66.000 66.447 -0.447 RESID 27 (T): CB 68.600 68.600 68.852 -0.252 RESID 27 (T): H 8.796 8.796 8.567 0.229 RESID 28 (A): N 126.313 126.313 122.765 3.548 RESID 28 (A): HA 4.205 4.205 4.165 0.040 RESID 28 (A): C 179.360 179.360 179.441 -0.081 RESID 28 (A): CA 55.000 55.000 54.404 0.596 RESID 28 (A): CB 17.650 17.650 18.274 -0.624 RESID 28 (A): H 7.832 7.832 7.963 -0.131 RESID 29 (Q): N 115.527 115.527 116.859 -1.332 RESID 29 (Q): HA 4.127 4.127 4.087 0.040 RESID 29 (Q): C 176.547 176.547 177.031 -0.484 RESID 29 (Q): CA 56.563 56.563 57.274 -0.711 RESID 29 (Q): CB 29.410 29.410 29.577 -0.167 RESID 29 (Q): H 7.353 7.353 8.232 -0.879 RESID 30 (G): N 105.961 105.961 105.338 0.623 RESID 30 (G): C 174.785 174.785 174.074 0.711 RESID 30 (G): CA 44.500 44.500 44.484 0.016 RESID 30 (G): H 7.923 7.923 7.687 0.236 RESID 31 (H): N 119.471 119.471 117.627 1.844 RESID 31 (H): HA 4.835 4.835 4.793 0.042 RESID 31 (H): C 174.665 174.665 174.116 0.549 RESID 31 (H): CA 55.842 55.842 55.216 0.626 RESID 31 (H): CB 32.000 32.000 31.362 0.638 RESID 31 (H): H 7.558 7.558 8.129 -0.571 RESID 32 (K): N 121.854 121.854 120.996 0.858 RESID 32 (K): HA 4.723 4.723 4.571 0.152 RESID 32 (K): C 174.466 174.466 174.430 0.036 RESID 32 (K): CA 54.865 54.865 54.725 0.140 RESID 32 (K): CB 32.960 32.960 32.658 0.302 RESID 32 (K): H 8.665 8.665 8.463 0.202 RESID 33 (A): N 130.188 130.188 129.322 0.866 RESID 33 (A): HA 5.818 5.818 5.663 0.155 RESID 33 (A): C 175.567 175.567 176.343 -0.776 RESID 33 (A): CA 49.976 49.976 50.547 -0.571 RESID 33 (A): CB 22.297 22.297 21.813 0.484 RESID 33 (A): H 8.837 8.837 7.977 0.860 RESID 34 (T): N 117.164 117.164 117.327 -0.163 RESID 34 (T): HA 4.359 4.359 4.778 -0.419 RESID 34 (T): C 171.315 171.315 173.508 -2.193 RESID 34 (T): CA 61.840 61.840 60.915 0.925 RESID 34 (T): CB 71.800 71.800 72.322 -0.522 RESID 34 (T): H 7.826 7.826 8.633 -0.807 RESID 35 (V): N 126.650 126.650 124.091 2.559 RESID 35 (V): HA 4.183 4.183 4.296 -0.113 RESID 35 (V): C 174.675 174.675 175.142 -0.467 RESID 35 (V): CA 61.928 61.928 61.800 0.128 RESID 35 (V): CB 32.650 32.650 32.666 -0.016 RESID 35 (V): H 8.496 8.496 8.657 -0.161 RESID 36 (F): N 127.630 127.630 126.910 0.720 RESID 36 (F): HA 4.551 4.551 4.674 -0.123 RESID 36 (F): C 174.347 174.347 174.506 -0.159 RESID 36 (F): CA 57.482 57.482 56.526 0.956 RESID 36 (F): CB 40.165 40.165 39.926 0.239 RESID 36 (F): H 9.164 9.164 9.112 0.052 RESID 37 (E): N 123.516 123.516 124.573 -1.057 RESID 37 (E): HA 4.470 4.470 4.355 0.115 RESID 37 (E): C 175.954 175.954 176.341 -0.387 RESID 37 (E): CA 55.719 55.719 56.591 -0.872 RESID 37 (E): CB 31.460 31.460 30.761 0.699 RESID 37 (E): H 8.455 8.455 8.520 -0.064 RESID 38 (D): N 120.395 120.395 120.751 -0.356 RESID 38 (D): HA 4.833 4.833 4.444 0.389 RESID 38 (D): C 173.920 173.920 174.481 -0.561 RESID 38 (D): CA 54.477 54.477 53.845 0.632 RESID 38 (D): CB 40.604 40.604 40.461 0.144 RESID 38 (D): H 9.602 9.602 8.591 1.011 RESID 39 (P): HA 4.680 4.680 4.519 0.161 RESID 39 (P): C 176.274 176.274 176.547 -0.273 RESID 39 (P): CA 62.984 62.984 63.764 -0.780 RESID 39 (P): CB 34.400 34.400 32.578 1.822 RESID 40 (E): N 119.026 119.026 124.576 -5.550 RESID 40 (E): HA 4.728 4.728 4.509 0.219 RESID 40 (E): C 177.827 177.827 177.619 0.208 RESID 40 (E): CA 53.970 53.970 55.078 -1.108 RESID 40 (E): CB 33.400 33.400 31.073 2.327 RESID 40 (E): H 9.178 9.178 8.708 0.470 RESID 41 (L): N 123.708 123.708 125.771 -2.063 RESID 41 (L): HA 3.894 3.894 4.188 -0.294 RESID 41 (L): C 178.730 178.730 177.946 0.784 RESID 41 (L): CA 58.407 58.407 57.691 0.716 RESID 41 (L): CB 41.653 41.653 41.755 -0.102 RESID 41 (L): H 9.160 9.160 8.847 0.313 RESID 42 (S): N 110.500 110.500 114.374 -3.874 RESID 42 (S): HA 4.010 4.010 4.289 -0.279 RESID 42 (S): C 176.300 176.300 175.021 1.279 RESID 42 (S): CA 61.600 61.600 60.743 0.857 RESID 42 (S): CB 62.140 62.140 62.802 -0.662 RESID 42 (S): H 8.415 8.415 8.568 -0.153 RESID 43 (D): N 119.770 119.770 120.516 -0.746 RESID 43 (D): HA 4.457 4.457 4.746 -0.289 RESID 43 (D): C 176.150 176.150 176.108 0.042 RESID 43 (D): CA 56.750 56.750 55.126 1.624 RESID 43 (D): CB 42.700 42.700 41.270 1.429 RESID 43 (D): H 7.690 7.690 7.975 -0.285 RESID 44 (W): N 118.500 118.500 121.186 -2.686 RESID 44 (W): HA 4.210 4.210 4.317 -0.107 RESID 44 (W): C 177.150 177.150 177.630 -0.480 RESID 44 (W): CA 59.387 59.387 58.575 0.812 RESID 44 (W): CB 30.310 30.310 30.055 0.255 RESID 44 (W): H 7.464 7.464 7.263 0.201 RESID 45 (L): N 114.100 114.100 121.247 -7.147 RESID 45 (L): HA 4.175 4.175 4.074 0.101 RESID 45 (L): C 176.300 176.300 175.844 0.456 RESID 45 (L): CA 59.560 59.560 60.264 -0.703 RESID 45 (L): CB 39.220 39.220 39.450 -0.230 RESID 45 (L): H 7.550 7.550 8.583 -1.033 RESID 46 (P): HA 4.380 4.380 4.183 0.197 RESID 46 (P): C 176.799 176.799 177.647 -0.848 RESID 46 (P): CA 65.287 65.287 64.722 0.565 RESID 46 (P): CB 31.600 31.600 31.240 0.360 RESID 47 (Y): N 113.790 113.790 116.201 -2.411 RESID 47 (Y): HA 4.120 4.120 4.531 -0.411 RESID 47 (Y): C 175.730 175.730 177.664 -1.934 RESID 47 (Y): CA 59.200 59.200 57.859 1.341 RESID 47 (Y): CB 38.016 38.016 37.520 0.495 RESID 47 (Y): H 8.291 8.291 8.135 0.156 RESID 48 (Q): N 116.524 116.524 120.719 -4.195 RESID 48 (Q): HA 3.885 3.885 4.002 -0.117 RESID 48 (Q): C 174.381 174.381 176.509 -2.128 RESID 48 (Q): CA 59.826 59.826 59.425 0.401 RESID 48 (Q): CB 31.000 31.000 28.910 2.090 RESID 48 (Q): H 7.300 7.300 7.546 -0.246 RESID 49 (D): N 114.657 114.657 113.952 0.705 RESID 49 (D): HA 4.687 4.687 4.721 -0.034 RESID 49 (D): C 176.307 176.307 175.575 0.732 RESID 49 (D): CA 51.735 51.735 53.477 -1.742 RESID 49 (D): CB 40.200 40.200 41.446 -1.246 RESID 49 (D): H 7.854 7.854 8.404 -0.550 RESID 50 (K): N 123.514 123.514 118.055 5.459 RESID 50 (K): HA 4.590 4.590 4.103 0.487 RESID 50 (K): C 172.964 172.964 175.471 -2.507 RESID 50 (K): CA 54.693 54.693 55.072 -0.379 RESID 50 (K): CB 33.355 33.355 34.859 -1.504 RESID 50 (K): H 7.833 7.833 7.576 0.257 RESID 51 (Y): N 118.375 118.375 115.682 2.693 RESID 51 (Y): HA 6.055 6.055 5.791 0.264 RESID 51 (Y): C 175.875 175.875 176.144 -0.269 RESID 51 (Y): CA 56.421 56.421 55.474 0.947 RESID 51 (Y): CB 42.477 42.477 40.645 1.832 RESID 51 (Y): H 7.745 7.745 8.093 -0.348 RESID 52 (V): N 112.527 112.527 115.885 -3.358 RESID 52 (V): HA 5.500 5.500 4.941 0.559 RESID 52 (V): C 173.910 173.910 174.286 -0.376 RESID 52 (V): CA 58.696 58.696 60.741 -2.045 RESID 52 (V): CB 36.492 36.492 35.128 1.364 RESID 52 (V): H 8.673 8.673 8.532 0.141 RESID 53 (L): N 124.294 124.294 124.388 -0.094 RESID 53 (L): HA 4.900 4.900 5.093 -0.193 RESID 53 (L): C 175.070 175.070 174.617 0.453 RESID 53 (L): CA 52.566 52.566 53.575 -1.010 RESID 53 (L): CB 45.230 45.230 46.356 -1.127 RESID 53 (L): H 9.137 9.137 9.103 0.034 RESID 54 (V): N 127.850 127.850 126.331 1.519 RESID 54 (V): HA 4.510 4.510 4.659 -0.149 RESID 54 (V): C 174.030 174.030 174.441 -0.411 RESID 54 (V): CA 61.825 61.825 61.170 0.654 RESID 54 (V): CB 32.691 32.691 32.769 -0.078 RESID 54 (V): H 8.619 8.619 8.909 -0.290 RESID 55 (V): N 127.181 127.181 126.990 0.191 RESID 55 (V): HA 5.085 5.085 5.025 0.060 RESID 55 (V): C 174.942 174.942 174.796 0.146 RESID 55 (V): CA 60.069 60.069 60.584 -0.515 RESID 55 (V): CB 33.222 33.222 33.638 -0.416 RESID 55 (V): H 8.578 8.578 8.829 -0.251 RESID 56 (T): N 117.420 117.420 122.503 -5.083 RESID 56 (T): HA 5.590 5.590 4.936 0.654 RESID 56 (T): C 172.640 172.640 172.801 -0.161 RESID 56 (T): CA 59.359 59.359 60.748 -1.389 RESID 56 (T): CB 70.715 70.715 70.311 0.404 RESID 56 (T): H 8.710 8.710 8.905 -0.195 RESID 57 (S): HA 5.250 5.250 5.029 0.221 RESID 57 (S): CA 57.730 57.730 57.261 0.469 RESID 57 (S): CB 64.500 64.500 65.437 -0.937 RESID 57 (S): H 8.075 8.075 8.170 -0.095 RESID 58 (T): H 7.900 7.900 8.756 -0.856 RESID 59 (T): HA 4.900 4.900 4.046 0.854 RESID 59 (T): CA 61.200 61.200 64.724 -3.524 RESID 59 (T): CB 73.400 73.400 69.459 3.941 RESID 59 (T): H 9.230 9.230 7.430 1.800 RESID 60 (G): CA 46.500 46.500 44.588 1.912 RESID 61 (Q): HA 4.406 4.406 4.266 0.140 RESID 61 (Q): C 175.950 175.950 175.661 0.289 RESID 61 (Q): CA 55.350 55.350 56.008 -0.659 RESID 61 (Q): CB 29.160 29.160 27.301 1.859 RESID 62 (G): N 108.420 108.420 108.902 -0.482 RESID 62 (G): C 173.134 173.134 173.714 -0.580 RESID 62 (G): CA 45.784 45.784 45.040 0.744 RESID 62 (G): H 8.073 8.073 8.381 -0.308 RESID 63 (D): N 118.400 118.400 119.105 -0.705 RESID 63 (D): HA 4.780 4.780 4.611 0.170 RESID 63 (D): CA 53.296 53.296 53.144 0.152 RESID 63 (D): CB 42.740 42.740 42.019 0.721 RESID 63 (D): H 7.248 7.248 7.861 -0.613 RESID 64 (L): HA 4.400 4.400 4.424 -0.024 RESID 64 (L): CA 53.150 53.150 52.189 0.961 RESID 64 (L): CB 41.687 41.687 42.353 -0.666 RESID 64 (L): H 8.445 8.445 8.006 0.439 RESID 65 (P): HA 4.293 4.293 4.446 -0.153 RESID 65 (P): CA 62.344 62.344 62.495 -0.150 RESID 65 (P): CB 32.480 32.480 32.817 -0.337 RESID 66 (D): N 121.200 121.200 120.307 0.893 RESID 66 (D): HA 4.260 4.260 4.319 -0.059 RESID 66 (D): CA 57.630 57.630 56.477 1.153 RESID 66 (D): CB 40.800 40.800 40.523 0.277 RESID 66 (D): H 8.605 8.605 8.784 -0.179 RESID 67 (S): HA 4.292 4.292 4.270 0.022 RESID 67 (S): C 175.650 175.650 175.280 0.370 RESID 67 (S): CA 60.500 60.500 60.700 -0.200 RESID 67 (S): CB 63.530 63.530 63.547 -0.017 RESID 68 (I): N 120.550 120.550 120.747 -0.197 RESID 68 (I): HA 5.110 5.110 4.457 0.653 RESID 68 (I): C 174.713 174.713 176.484 -1.771 RESID 68 (I): CA 60.400 60.400 60.757 -0.357 RESID 68 (I): CB 43.240 43.240 39.324 3.916 RESID 68 (I): H 7.870 7.870 7.624 0.246 RESID 69 (V): N 125.740 125.740 123.603 2.137 RESID 69 (V): HA 3.745 3.745 3.697 0.048 RESID 69 (V): C 174.500 174.500 174.874 -0.374 RESID 69 (V): CA 68.550 68.550 69.457 -0.907 RESID 69 (V): CB 30.130 30.130 29.140 0.990 RESID 69 (V): H 7.428 7.428 8.127 -0.699 RESID 70 (P): HA 4.292 4.292 4.304 -0.012 RESID 70 (P): C 180.820 180.820 178.755 2.065 RESID 70 (P): CA 66.470 66.470 66.231 0.239 RESID 70 (P): CB 30.657 30.657 31.175 -0.518 RESID 71 (L): N 119.467 119.467 119.896 -0.429 RESID 71 (L): HA 3.845 3.845 4.031 -0.186 RESID 71 (L): C 176.489 176.489 178.408 -1.919 RESID 71 (L): CA 58.207 58.207 57.798 0.409 RESID 71 (L): CB 41.486 41.486 41.765 -0.279 RESID 71 (L): H 7.918 7.918 7.586 0.332 RESID 72 (F): N 119.361 119.361 119.634 -0.273 RESID 72 (F): HA 3.145 3.145 3.292 -0.147 RESID 72 (F): C 175.968 175.968 177.077 -1.109 RESID 72 (F): CA 61.821 61.821 61.739 0.083 RESID 72 (F): CB 39.547 39.547 38.630 0.917 RESID 72 (F): H 7.903 7.903 8.833 -0.930 RESID 73 (Q): N 116.100 116.100 116.892 -0.792 RESID 73 (Q): HA 3.527 3.527 3.796 -0.269 RESID 73 (Q): C 177.871 177.871 178.653 -0.782 RESID 73 (Q): CA 58.140 58.140 58.807 -0.667 RESID 73 (Q): CB 28.147 28.147 28.094 0.053 RESID 73 (Q): H 9.042 9.042 8.583 0.459 RESID 74 (G): N 107.110 107.110 108.285 -1.175 RESID 74 (G): C 175.894 175.894 176.480 -0.586 RESID 74 (G): CA 47.280 47.280 46.951 0.329 RESID 74 (G): H 8.045 8.045 8.196 -0.151 RESID 75 (I): N 123.629 123.629 122.825 0.804 RESID 75 (I): HA 3.050 3.050 3.349 -0.299 RESID 75 (I): C 178.622 178.622 177.115 1.507 RESID 75 (I): CA 65.257 65.257 64.910 0.347 RESID 75 (I): CB 37.968 37.968 37.393 0.575 RESID 75 (I): H 8.174 8.174 8.130 0.044 RESID 76 (K): N 119.363 119.363 118.746 0.617 RESID 76 (K): HA 3.305 3.305 3.748 -0.443 RESID 76 (K): C 177.909 177.909 178.213 -0.304 RESID 76 (K): CA 59.705 59.705 59.327 0.378 RESID 76 (K): CB 32.350 32.350 31.887 0.463 RESID 76 (K): H 7.600 7.600 7.485 0.115 RESID 77 (D): N 115.190 115.190 118.053 -2.863 RESID 77 (D): HA 4.482 4.482 4.550 -0.068 RESID 77 (D): C 178.825 178.825 178.129 0.696 RESID 77 (D): CA 56.280 56.280 56.106 0.174 RESID 77 (D): CB 41.190 41.190 41.714 -0.524 RESID 77 (D): H 8.482 8.482 8.243 0.239 RESID 78 (S): N 112.576 112.576 115.969 -3.393 RESID 78 (S): HA 4.728 4.728 4.359 0.369 RESID 78 (S): C 174.556 174.556 175.092 -0.536 RESID 78 (S): CA 60.045 60.045 60.037 0.008 RESID 78 (S): CB 64.643 64.643 63.907 0.735 RESID 78 (S): H 8.273 8.273 7.950 0.323 RESID 79 (L): N 120.833 120.833 121.056 -0.223 RESID 79 (L): HA 4.815 4.815 4.413 0.402 RESID 79 (L): C 176.251 176.251 178.735 -2.484 RESID 79 (L): CA 53.960 53.960 56.220 -2.260 RESID 79 (L): CB 39.196 39.196 42.346 -3.150 RESID 79 (L): H 7.025 7.025 7.498 -0.473 RESID 80 (G): N 108.861 108.861 107.140 1.721 RESID 80 (G): C 173.623 173.623 173.721 -0.098 RESID 80 (G): CA 46.229 46.229 46.398 -0.169 RESID 80 (G): H 7.499 7.499 8.170 -0.671 RESID 81 (F): N 121.441 121.441 119.340 2.101 RESID 81 (F): HA 5.060 5.060 4.655 0.405 RESID 81 (F): C 174.411 174.411 172.412 1.999 RESID 81 (F): CA 57.211 57.211 57.468 -0.257 RESID 81 (F): CB 40.620 40.620 41.790 -1.170 RESID 81 (F): H 8.018 8.018 7.371 0.647 RESID 82 (Q): N 126.480 126.480 121.467 5.013 RESID 82 (Q): HA 4.890 4.890 4.715 0.175 RESID 82 (Q): C 172.700 172.700 173.655 -0.955 RESID 82 (Q): CA 54.177 54.177 52.585 1.592 RESID 82 (Q): CB 32.600 32.600 30.606 1.994 RESID 82 (Q): H 9.588 9.588 7.678 1.910 RESID 83 (P): HA 4.373 4.373 4.344 0.029 RESID 83 (P): C 178.163 178.163 176.697 1.466 RESID 83 (P): CA 63.691 63.691 64.429 -0.738 RESID 83 (P): CB 31.865 31.865 32.705 -0.840 RESID 84 (N): N 116.900 116.900 115.156 1.744 RESID 84 (N): HA 4.769 4.769 4.858 -0.089 RESID 84 (N): C 173.332 173.332 173.510 -0.178 RESID 84 (N): CA 52.560 52.560 52.639 -0.079 RESID 84 (N): CB 39.260 39.260 40.666 -1.406 RESID 84 (N): H 8.578 8.578 7.706 0.872 RESID 85 (L): N 124.380 124.380 121.615 2.765 RESID 85 (L): HA 4.046 4.046 4.454 -0.408 RESID 85 (L): C 175.880 175.880 176.135 -0.255 RESID 85 (L): CA 55.842 55.842 55.370 0.472 RESID 85 (L): CB 42.300 42.300 43.135 -0.835 RESID 85 (L): H 7.240 7.240 7.788 -0.548 RESID 86 (R): N 128.715 128.715 123.088 5.627 RESID 86 (R): HA 5.794 5.794 5.660 0.134 RESID 86 (R): C 175.554 175.554 175.394 0.160 RESID 86 (R): CA 54.442 54.442 53.604 0.838 RESID 86 (R): CB 32.873 32.873 33.373 -0.500 RESID 86 (R): H 7.732 7.732 8.191 -0.459 RESID 87 (Y): N 117.420 117.420 118.199 -0.779 RESID 87 (Y): HA 6.765 6.765 5.863 0.902 RESID 87 (Y): C 172.931 172.931 173.588 -0.657 RESID 87 (Y): CA 55.261 55.261 55.892 -0.631 RESID 87 (Y): CB 44.938 44.938 41.805 3.133 RESID 87 (Y): H 8.783 8.783 8.087 0.696 RESID 88 (G): N 107.765 107.765 105.726 2.039 RESID 88 (G): C 172.621 172.621 171.668 0.953 RESID 88 (G): CA 43.861 43.861 43.313 0.548 RESID 88 (G): H 8.905 8.905 8.580 0.325 RESID 89 (V): N 118.180 118.180 118.873 -0.693 RESID 89 (V): HA 5.001 5.001 4.878 0.123 RESID 89 (V): C 172.939 172.939 174.138 -1.199 RESID 89 (V): CA 60.999 60.999 61.082 -0.083 RESID 89 (V): CB 36.398 36.398 36.227 0.171 RESID 89 (V): H 7.499 7.499 8.234 -0.735 RESID 90 (I): N 125.000 125.000 125.661 -0.661 RESID 90 (I): HA 4.127 4.127 4.522 -0.395 RESID 90 (I): C 173.099 173.099 173.862 -0.763 RESID 90 (I): CA 60.488 60.488 60.064 0.424 RESID 90 (I): CB 40.398 40.398 40.569 -0.171 RESID 90 (I): H 8.810 8.810 8.932 -0.122 RESID 91 (A): N 129.036 129.036 129.912 -0.876 RESID 91 (A): HA 5.326 5.326 5.373 -0.047 RESID 91 (A): C 174.000 174.000 175.826 -1.826 RESID 91 (A): CA 49.000 49.000 49.808 -0.808 RESID 91 (A): CB 22.100 22.100 21.125 0.975 RESID 91 (A): H 9.253 9.253 8.978 0.275 RESID 92 (L): HA 4.931 4.931 5.050 -0.119 RESID 92 (L): C 177.366 177.366 176.886 0.480 RESID 92 (L): CA 54.917 54.917 54.316 0.602 RESID 92 (L): CB 43.400 43.400 46.281 -2.881 RESID 93 (G): N 110.663 110.663 108.591 2.072 RESID 93 (G): C 172.029 172.029 171.843 0.186 RESID 93 (G): CA 45.730 45.730 46.021 -0.291 RESID 93 (G): H 8.687 8.687 8.941 -0.254 RESID 94 (D): N 119.304 119.304 121.313 -2.009 RESID 94 (D): HA 5.260 5.260 5.527 -0.267 RESID 94 (D): C 176.978 176.978 177.124 -0.146 RESID 94 (D): CA 53.607 53.607 52.736 0.871 RESID 94 (D): CB 43.000 43.000 43.192 -0.192 RESID 94 (D): H 8.129 8.129 8.433 -0.304 RESID 95 (S): N 123.897 123.897 121.705 2.192 RESID 95 (S): HA 3.895 3.895 4.343 -0.448 RESID 95 (S): C 175.243 175.243 175.385 -0.142 RESID 95 (S): CA 60.183 60.183 60.085 0.098 RESID 95 (S): CB 61.700 61.700 62.900 -1.200 RESID 95 (S): H 8.878 8.878 9.468 -0.590 RESID 96 (S): N 119.248 119.248 116.948 2.300 RESID 96 (S): HA 4.209 4.209 4.249 -0.040 RESID 96 (S): C 173.900 173.900 175.149 -1.249 RESID 96 (S): CA 60.197 60.197 60.006 0.191 RESID 96 (S): CB 63.000 63.000 63.491 -0.491 RESID 96 (S): H 9.124 9.124 8.468 0.656 RESID 97 (Y): N 120.889 120.889 122.630 -1.741 RESID 97 (Y): HA 4.888 4.888 4.423 0.465 RESID 97 (Y): C 175.972 175.972 177.128 -1.156 RESID 97 (Y): CA 55.750 55.750 58.790 -3.040 RESID 97 (Y): CB 39.820 39.820 38.876 0.944 RESID 97 (Y): H 7.664 7.664 7.952 -0.288 RESID 98 (V): N 116.952 116.952 120.949 -3.997 RESID 98 (V): HA 4.060 4.060 3.832 0.228 RESID 98 (V): C 175.969 175.969 177.075 -1.106 RESID 98 (V): CA 62.840 62.840 65.060 -2.220 RESID 98 (V): CB 32.600 32.600 31.576 1.024 RESID 98 (V): H 7.970 7.970 8.470 -0.500 RESID 99 (N): N 118.156 118.156 118.685 -0.529 RESID 99 (N): HA 4.511 4.511 4.739 -0.228 RESID 99 (N): C 174.329 174.329 174.036 0.293 RESID 99 (N): CA 53.031 53.031 52.657 0.374 RESID 99 (N): CB 37.238 37.238 36.733 0.505 RESID 99 (N): H 8.296 8.296 8.434 -0.138 RESID 100 (F): N 118.649 118.649 122.581 -3.932 RESID 100 (F): HA 4.415 4.415 4.301 0.114 RESID 100 (F): C 174.400 174.400 175.861 -1.461 RESID 100 (F): CA 58.190 58.190 60.157 -1.967 RESID 100 (F): CB 39.679 39.679 39.451 0.228 RESID 100 (F): H 7.855 7.855 7.755 0.100 RESID 101 (C): HA 3.585 3.585 3.642 -0.057 RESID 101 (C): CA 62.740 62.740 60.137 2.603 RESID 101 (C): CB 26.000 26.000 25.735 0.265 RESID 101 (C): H 9.240 9.240 8.546 0.694 RESID 102 (N): HA 4.220 4.220 4.419 -0.199 RESID 102 (N): CA 57.200 57.200 55.931 1.269 RESID 102 (N): CB 38.600 38.600 38.613 -0.013 RESID 102 (N): H 8.300 8.300 7.972 0.328 RESID 103 (G): C 175.690 175.690 175.826 -0.136 RESID 103 (G): CA 47.350 47.350 47.081 0.269 RESID 104 (G): N 106.150 106.150 110.036 -3.886 RESID 104 (G): C 174.570 174.570 176.258 -1.688 RESID 104 (G): CA 47.350 47.350 46.466 0.884 RESID 104 (G): H 7.108 7.108 7.661 -0.553 RESID 105 (K): N 120.732 120.732 122.275 -1.543 RESID 105 (K): HA 3.937 3.937 3.952 -0.015 RESID 105 (K): C 179.706 179.706 179.072 0.634 RESID 105 (K): CA 60.308 60.308 60.028 0.280 RESID 105 (K): CB 31.797 31.797 32.223 -0.426 RESID 105 (K): H 7.708 7.708 7.864 -0.156 RESID 106 (Q): N 119.087 119.087 118.576 0.511 RESID 106 (Q): HA 4.142 4.142 4.136 0.006 RESID 106 (Q): C 179.418 179.418 178.690 0.728 RESID 106 (Q): CA 58.875 58.875 58.479 0.396 RESID 106 (Q): CB 28.759 28.759 28.227 0.533 RESID 106 (Q): H 8.738 8.738 8.311 0.427 RESID 107 (F): N 123.088 123.088 120.822 2.266 RESID 107 (F): HA 4.250 4.250 4.394 -0.144 RESID 107 (F): C 178.403 178.403 177.726 0.677 RESID 107 (F): CA 62.185 62.185 61.874 0.311 RESID 107 (F): CB 39.451 39.451 38.989 0.462 RESID 107 (F): H 7.922 7.922 8.244 -0.322 RESID 108 (D): N 117.118 117.118 120.514 -3.396 RESID 108 (D): HA 4.374 4.374 4.535 -0.161 RESID 108 (D): C 176.973 176.973 178.333 -1.360 RESID 108 (D): CA 58.429 58.429 57.450 0.979 RESID 108 (D): CB 44.123 44.123 40.856 3.267 RESID 108 (D): H 8.305 8.305 8.394 -0.089 RESID 109 (A): N 118.590 118.590 122.187 -3.597 RESID 109 (A): HA 4.050 4.050 4.053 -0.003 RESID 109 (A): C 180.430 180.430 179.429 1.001 RESID 109 (A): CA 55.196 55.196 55.065 0.131 RESID 109 (A): CB 18.107 18.107 18.580 -0.473 RESID 109 (A): H 8.332 8.332 8.044 0.288 RESID 110 (L): N 120.402 120.402 119.574 0.828 RESID 110 (L): HA 4.085 4.085 3.849 0.236 RESID 110 (L): C 177.801 177.801 178.707 -0.906 RESID 110 (L): CA 57.640 57.640 57.730 -0.090 RESID 110 (L): CB 41.756 41.756 40.742 1.014 RESID 110 (L): H 7.868 7.868 8.062 -0.194 RESID 111 (L): N 116.945 116.945 116.601 0.344 RESID 111 (L): HA 3.718 3.718 3.762 -0.044 RESID 111 (L): C 179.838 179.838 179.190 0.648 RESID 111 (L): CA 57.965 57.965 57.204 0.761 RESID 111 (L): CB 38.860 38.860 41.045 -2.185 RESID 111 (L): H 7.704 7.704 7.352 0.352 RESID 112 (Q): N 118.484 118.484 116.942 1.542 RESID 112 (Q): HA 4.141 4.141 4.136 0.005 RESID 112 (Q): C 181.218 181.218 178.154 3.064 RESID 112 (Q): CA 58.966 58.966 57.698 1.268 RESID 112 (Q): CB 29.260 29.260 28.259 1.001 RESID 112 (Q): H 8.441 8.441 8.020 0.421 RESID 113 (E): N 122.905 122.905 117.209 5.696 RESID 113 (E): HA 4.181 4.181 4.132 0.049 RESID 113 (E): C 178.001 178.001 177.530 0.471 RESID 113 (E): CA 58.985 58.985 57.877 1.108 RESID 113 (E): CB 29.270 29.270 29.410 -0.140 RESID 113 (E): H 8.305 8.305 7.838 0.467 RESID 114 (Q): N 117.332 117.332 118.952 -1.620 RESID 114 (Q): HA 4.595 4.595 4.285 0.310 RESID 114 (Q): C 174.538 174.538 177.075 -2.537 RESID 114 (Q): CA 56.417 56.417 57.777 -1.360 RESID 114 (Q): CB 25.830 25.830 30.460 -4.630 RESID 114 (Q): H 7.520 7.520 7.604 -0.084 RESID 115 (S): N 109.100 109.100 109.369 -0.269 RESID 115 (S): HA 4.200 4.200 4.493 -0.293 RESID 115 (S): C 172.302 172.302 174.017 -1.715 RESID 115 (S): CA 60.400 60.400 58.421 1.979 RESID 115 (S): CB 61.325 61.325 64.507 -3.182 RESID 115 (S): H 7.950 7.950 7.819 0.131 RESID 116 (A): N 121.059 121.059 125.933 -4.874 RESID 116 (A): HA 4.794 4.794 4.256 0.538 RESID 116 (A): C 176.774 176.774 176.415 0.359 RESID 116 (A): CA 51.690 51.690 52.796 -1.106 RESID 116 (A): CB 21.365 21.365 20.213 1.152 RESID 116 (A): H 7.813 7.813 7.533 0.280 RESID 117 (Q): N 118.000 118.000 119.278 -1.278 RESID 117 (Q): HA 4.618 4.618 4.664 -0.046 RESID 117 (Q): C 173.769 173.769 175.060 -1.291 RESID 117 (Q): CA 54.556 54.556 54.562 -0.006 RESID 117 (Q): CB 30.735 30.735 31.370 -0.635 RESID 117 (Q): H 8.591 8.591 8.235 0.356 RESID 118 (R): N 127.947 127.947 125.304 2.643 RESID 118 (R): HA 3.308 3.308 3.103 0.205 RESID 118 (R): C 176.758 176.758 176.045 0.713 RESID 118 (R): CA 56.186 56.186 56.523 -0.337 RESID 118 (R): CB 30.310 30.310 31.099 -0.789 RESID 118 (R): H 8.659 8.659 8.805 -0.146 RESID 119 (V): N 131.939 131.939 124.626 7.313 RESID 119 (V): HA 4.113 4.113 4.033 0.080 RESID 119 (V): C 176.775 176.775 175.792 0.983 RESID 119 (V): CA 62.174 62.174 61.931 0.243 RESID 119 (V): CB 32.394 32.394 33.132 -0.738 RESID 119 (V): H 9.520 9.520 8.316 1.204 RESID 120 (G): N 116.074 116.074 106.948 9.126 RESID 120 (G): C 172.757 172.757 174.342 -1.585 RESID 120 (G): CA 43.898 43.898 44.589 -0.691 RESID 120 (G): H 8.755 8.755 8.114 0.641 RESID 121 (E): N 118.754 118.754 119.642 -0.888 RESID 121 (E): HA 4.666 4.666 4.290 0.376 RESID 121 (E): C 177.419 177.419 177.275 0.144 RESID 121 (E): CA 54.491 54.491 57.106 -2.615 RESID 121 (E): CB 31.498 31.498 30.021 1.477 RESID 121 (E): H 8.594 8.594 8.503 0.091 RESID 122 (M): N 122.642 122.642 119.896 2.746 RESID 122 (M): HA 4.415 4.415 4.945 -0.530 RESID 122 (M): C 175.351 175.351 175.016 0.335 RESID 122 (M): CA 57.024 57.024 54.044 2.980 RESID 122 (M): CB 34.210 34.210 34.220 -0.010 RESID 122 (M): H 8.892 8.892 8.406 0.486 RESID 123 (L): N 129.535 129.535 122.260 7.275 RESID 123 (L): HA 4.350 4.350 3.787 0.563 RESID 123 (L): C 173.124 173.124 174.290 -1.166 RESID 123 (L): CA 53.739 53.739 53.064 0.675 RESID 123 (L): CB 41.078 41.078 43.027 -1.949 RESID 123 (L): H 7.868 7.868 8.039 -0.171 RESID 124 (L): N 127.120 127.120 125.541 1.579 RESID 124 (L): HA 5.055 5.055 4.729 0.326 RESID 124 (L): C 176.379 176.379 175.982 0.397 RESID 124 (L): CA 53.550 53.550 53.070 0.480 RESID 124 (L): CB 41.378 41.378 43.054 -1.676 RESID 124 (L): H 8.346 8.346 7.889 0.457 RESID 125 (I): N 124.337 124.337 124.649 -0.312 RESID 125 (I): HA 4.180 4.180 4.205 -0.025 RESID 125 (I): C 174.303 174.303 174.773 -0.470 RESID 125 (I): CA 61.100 61.100 60.743 0.357 RESID 125 (I): CB 39.943 39.943 40.990 -1.047 RESID 125 (I): H 8.974 8.974 8.297 0.677 RESID 126 (D): N 127.113 127.113 128.149 -1.036 RESID 126 (D): HA 5.115 5.115 5.314 -0.199 RESID 126 (D): C 176.766 176.766 176.378 0.388 RESID 126 (D): CA 51.847 51.847 52.322 -0.475 RESID 126 (D): CB 41.100 41.100 41.701 -0.601 RESID 126 (D): H 9.397 9.397 8.808 0.589 RESID 127 (A): N 131.178 131.178 131.402 -0.224 RESID 127 (A): HA 4.316 4.316 4.528 -0.212 RESID 127 (A): C 178.530 178.530 178.854 -0.324 RESID 127 (A): CA 53.847 53.847 54.136 -0.289 RESID 127 (A): CB 18.792 18.792 18.952 -0.160 RESID 127 (A): H 9.696 9.696 9.145 0.551 RESID 128 (S): N 112.064 112.064 113.362 -1.298 RESID 128 (S): HA 4.224 4.224 4.227 -0.003 RESID 128 (S): C 175.000 175.000 175.554 -0.554 RESID 128 (S): CA 61.246 61.246 60.758 0.488 RESID 128 (S): CB 63.310 63.310 63.529 -0.219 RESID 128 (S): H 8.373 8.373 8.317 0.056 RESID 129 (E): N 119.468 119.468 118.639 0.829 RESID 129 (E): HA 4.400 4.400 4.423 -0.023 RESID 129 (E): C 175.947 175.947 176.032 -0.085 RESID 129 (E): CA 56.415 56.415 56.910 -0.495 RESID 129 (E): CB 31.730 31.730 31.615 0.115 RESID 129 (E): H 7.267 7.267 7.581 -0.314 RESID 130 (N): N 115.968 115.968 118.077 -2.109 RESID 130 (N): HA 5.166 5.166 5.113 0.053 RESID 130 (N): C 172.000 172.000 174.126 -2.126 RESID 130 (N): CA 50.223 50.223 50.963 -0.740 RESID 130 (N): CB 39.666 39.666 39.808 -0.142 RESID 130 (N): H 8.072 8.072 8.145 -0.073 RESID 131 (P): HA 4.550 4.550 4.558 -0.008 RESID 131 (P): C 176.400 176.400 176.681 -0.281 RESID 131 (P): CA 63.500 63.500 63.949 -0.449 RESID 131 (P): CB 32.300 32.300 32.063 0.237 RESID 132 (E): N 119.000 119.000 119.683 -0.683 RESID 132 (E): HA 5.020 5.020 4.761 0.259 RESID 132 (E): C 174.200 174.200 175.256 -1.056 RESID 132 (E): CA 53.000 53.000 52.459 0.541 RESID 132 (E): CB 29.700 29.700 29.500 0.200 RESID 132 (E): H 7.690 7.690 7.961 -0.271 RESID 133 (P): HA 4.000 4.000 4.267 -0.267 RESID 133 (P): C 177.391 177.391 177.884 -0.493 RESID 133 (P): CA 65.469 65.469 64.711 0.758 RESID 133 (P): CB 32.145 32.145 31.926 0.219 RESID 134 (E): N 122.846 122.846 116.636 6.210 RESID 134 (E): HA 5.220 5.220 4.170 1.050 RESID 134 (E): C 178.385 178.385 178.686 -0.301 RESID 134 (E): CA 57.592 57.592 58.743 -1.151 RESID 134 (E): CB 26.590 26.590 28.496 -1.906 RESID 134 (E): H 10.707 10.707 8.708 1.999 RESID 135 (T): N 113.016 113.016 111.703 1.313 RESID 135 (T): HA 4.182 4.182 4.204 -0.022 RESID 135 (T): C 176.460 176.460 175.401 1.059 RESID 135 (T): CA 64.752 64.752 65.097 -0.345 RESID 135 (T): CB 69.248 69.248 68.834 0.414 RESID 135 (T): H 8.168 8.168 8.174 -0.006 RESID 136 (E): N 118.978 118.978 121.426 -2.448 RESID 136 (E): HA 4.564 4.564 4.551 0.013 RESID 136 (E): C 178.370 178.370 178.610 -0.240 RESID 136 (E): CA 56.913 56.913 57.961 -1.048 RESID 136 (E): CB 32.100 32.100 30.801 1.299 RESID 136 (E): H 7.680 7.680 7.601 0.079 RESID 137 (S): N 116.501 116.501 115.980 0.521 RESID 137 (S): HA 4.033 4.033 4.164 -0.131 RESID 137 (S): C 175.670 175.670 176.592 -0.922 RESID 137 (S): CA 62.330 62.330 62.133 0.197 RESID 137 (S): CB 61.380 61.380 62.954 -1.574 RESID 137 (S): H 8.824 8.824 8.394 0.430 RESID 138 (N): N 123.517 123.517 121.176 2.341 RESID 138 (N): HA 4.591 4.591 4.727 -0.136 RESID 138 (N): C 175.700 175.700 175.400 0.300 RESID 138 (N): CA 57.486 57.486 57.562 -0.076 RESID 138 (N): CB 34.253 34.253 37.017 -2.764 RESID 138 (N): H 8.564 8.564 8.031 0.533 RESID 139 (P): HA 4.455 4.455 4.297 0.158 RESID 139 (P): C 180.033 180.033 178.205 1.828 RESID 139 (P): CA 65.610 65.610 65.459 0.151 RESID 139 (P): CB 30.536 30.536 31.303 -0.767 RESID 140 (W): N 119.700 119.700 120.073 -0.373 RESID 140 (W): HA 4.333 4.333 4.526 -0.193 RESID 140 (W): C 179.195 179.195 177.979 1.216 RESID 140 (W): CA 62.180 62.180 61.097 1.083 RESID 140 (W): CB 30.751 30.751 30.195 0.556 RESID 140 (W): H 7.057 7.057 7.746 -0.689 RESID 141 (V): N 122.879 122.879 120.906 1.973 RESID 141 (V): HA 3.736 3.736 3.815 -0.079 RESID 141 (V): C 177.416 177.416 178.272 -0.856 RESID 141 (V): CA 66.716 66.716 67.700 -0.983 RESID 141 (V): CB 31.432 31.432 31.636 -0.204 RESID 141 (V): H 9.629 9.629 8.551 1.078 RESID 142 (E): N 119.965 119.965 119.524 0.441 RESID 142 (E): HA 3.732 3.732 3.991 -0.259 RESID 142 (E): C 178.800 178.800 178.763 0.037 RESID 142 (E): CA 59.332 59.332 59.333 -0.001 RESID 142 (E): CB 29.560 29.560 29.383 0.177 RESID 142 (E): H 8.551 8.551 8.242 0.309 RESID 143 (Q): N 115.364 115.364 120.058 -4.694 RESID 143 (Q): HA 4.290 4.290 4.030 0.260 RESID 143 (Q): C 177.840 177.840 178.478 -0.638 RESID 143 (Q): CA 59.363 59.363 58.750 0.613 RESID 143 (Q): CB 29.362 29.362 28.561 0.800 RESID 143 (Q): H 7.380 7.380 7.985 -0.605 RESID 144 (W): N 126.680 126.680 122.530 4.150 RESID 144 (W): HA 3.334 3.334 4.322 -0.988 RESID 144 (W): C 178.200 178.200 178.716 -0.516 RESID 144 (W): CA 62.960 62.960 60.693 2.267 RESID 144 (W): CB 28.525 28.525 29.361 -0.836 RESID 144 (W): H 9.215 9.215 8.711 0.504 RESID 145 (G): N 100.130 100.130 105.866 -5.736 RESID 145 (G): C 177.391 177.391 175.823 1.568 RESID 145 (G): CA 46.760 46.760 47.337 -0.577 RESID 145 (G): H 8.834 8.834 8.979 -0.145 RESID 146 (T): N 110.831 110.831 114.441 -3.610 RESID 146 (T): HA 4.319 4.319 4.084 0.235 RESID 146 (T): C 175.574 175.574 175.547 0.027 RESID 146 (T): CA 63.260 63.260 64.329 -1.069 RESID 146 (T): CB 69.660 69.660 68.296 1.365 RESID 146 (T): H 7.594 7.594 7.722 -0.128 RESID 147 (L): N 120.678 120.678 120.245 0.433 RESID 147 (L): HA 4.058 4.058 4.117 -0.059 RESID 147 (L): C 177.176 177.176 177.191 -0.015 RESID 147 (L): CA 54.314 54.314 55.464 -1.149 RESID 147 (L): CB 41.228 41.228 41.529 -0.301 RESID 147 (L): H 7.458 7.458 7.426 0.032 RESID 148 (L): N 117.062 117.062 119.056 -1.994 RESID 148 (L): HA 3.718 3.718 3.820 -0.102 RESID 148 (L): C 175.570 175.570 176.755 -1.185 RESID 148 (L): CA 53.951 53.951 54.476 -0.525 RESID 148 (L): CB 39.600 39.600 41.111 -1.510 RESID 148 (L): H 6.482 6.482 7.043 -0.561 N HA C CA CB H RESID 3 (E): 0.056 -0.234 -0.763 0.285 -1.127 0.266 RESID 4 (I): -4.105 0.408 0.714 -0.255 3.066 -0.394 RESID 5 (G): 4.712 ----- -1.473 0.616 ----- 0.244 RESID 6 (I): 0.948 0.223 -0.462 -0.609 -1.662 -0.020 RESID 7 (F): 0.248 -0.567 -0.361 2.033 0.512 -0.410 RESID 8 (V): ----- -0.088 -0.325 1.602 0.272 ----- RESID 9 (G): -2.964 ----- -0.304 0.881 ----- 0.382 RESID 12 (Y): ----- 0.417 0.090 -3.214 -0.391 ----- RESID 13 (G): 4.575 ----- 1.177 1.555 ----- -0.069 RESID 17 (L): ----- -0.190 2.299 2.460 -1.173 ----- RESID 18 (V): -4.226 -0.255 1.123 0.677 -0.112 -0.945 RESID 19 (A): 0.865 -0.108 -1.323 0.257 1.923 -0.316 RESID 20 (E): 0.873 0.007 1.476 0.385 0.254 0.787 RESID 21 (E): 1.838 -0.065 0.587 0.248 0.231 0.871 RESID 22 (A): -1.653 0.010 -0.544 -0.930 -0.475 -0.466 RESID 23 (E): -0.203 -0.594 -0.270 0.659 -0.693 -0.036 RESID 24 (A): -0.021 -0.066 1.250 0.378 -0.621 -0.253 RESID 25 (I): 1.014 -0.050 0.505 -0.941 0.826 -0.760 RESID 26 (L): -1.331 -0.021 0.139 -0.465 -0.304 -0.064 RESID 27 (T): 2.027 0.180 2.579 -0.447 -0.252 0.229 RESID 28 (A): 3.548 0.040 -0.081 0.596 -0.624 -0.131 RESID 29 (Q): -1.332 0.040 -0.484 -0.711 -0.167 -0.879 RESID 30 (G): 0.623 ----- 0.711 0.016 ----- 0.236 RESID 31 (H): 1.844 0.042 0.549 0.626 0.638 -0.571 RESID 32 (K): 0.858 0.152 0.036 0.140 0.302 0.202 RESID 33 (A): 0.866 0.155 -0.776 -0.571 0.484 0.860 RESID 34 (T): -0.163 -0.419 -2.193 0.925 -0.522 -0.807 RESID 35 (V): 2.559 -0.113 -0.467 0.128 -0.016 -0.161 RESID 36 (F): 0.720 -0.123 -0.159 0.956 0.239 0.052 RESID 37 (E): -1.057 0.115 -0.387 -0.872 0.699 -0.064 RESID 38 (D): -0.356 0.389 -0.561 0.632 0.144 1.011 RESID 39 (P): ----- 0.161 -0.273 -0.780 1.822 ----- RESID 40 (E): -5.550 0.219 0.208 -1.108 2.327 0.470 RESID 41 (L): -2.063 -0.294 0.784 0.716 -0.102 0.313 RESID 42 (S): -3.874 -0.279 1.279 0.857 -0.662 -0.153 RESID 43 (D): -0.746 -0.289 0.042 1.624 1.429 -0.285 RESID 44 (W): -2.686 -0.107 -0.480 0.812 0.255 0.201 RESID 45 (L): -7.147 0.101 0.456 -0.703 -0.230 -1.033 RESID 46 (P): ----- 0.197 -0.848 0.565 0.360 ----- RESID 47 (Y): -2.411 -0.411 -1.934 1.341 0.495 0.156 RESID 48 (Q): -4.195 -0.117 -2.128 0.401 2.090 -0.246 RESID 49 (D): 0.705 -0.034 0.732 -1.742 -1.246 -0.550 RESID 50 (K): 5.459 0.487 -2.507 -0.379 -1.504 0.257 RESID 51 (Y): 2.693 0.264 -0.269 0.947 1.832 -0.348 RESID 52 (V): -3.358 0.559 -0.376 -2.045 1.364 0.141 RESID 53 (L): -0.094 -0.193 0.453 -1.010 -1.127 0.034 RESID 54 (V): 1.519 -0.149 -0.411 0.654 -0.078 -0.290 RESID 55 (V): 0.191 0.060 0.146 -0.515 -0.416 -0.251 RESID 56 (T): -5.083 0.654 -0.161 -1.389 0.404 -0.195 RESID 57 (S): ----- 0.221 ----- 0.469 -0.937 -0.095 RESID 58 (T): ----- ----- ----- ----- ----- -0.856 RESID 59 (T): ----- 0.854 ----- -3.524 3.941 1.800 RESID 60 (G): ----- ----- ----- 1.912 ----- ----- RESID 61 (Q): ----- 0.140 0.289 -0.659 1.859 ----- RESID 62 (G): -0.482 ----- -0.580 0.744 ----- -0.308 RESID 63 (D): -0.705 0.170 ----- 0.152 0.721 -0.613 RESID 64 (L): ----- -0.024 ----- 0.961 -0.666 0.439 RESID 65 (P): ----- -0.153 ----- -0.150 -0.337 ----- RESID 66 (D): 0.893 -0.059 ----- 1.153 0.277 -0.179 RESID 67 (S): ----- 0.022 0.370 -0.200 -0.017 ----- RESID 68 (I): -0.197 0.653 -1.771 -0.357 3.916 0.246 RESID 69 (V): 2.137 0.048 -0.374 -0.907 0.990 -0.699 RESID 70 (P): ----- -0.012 2.065 0.239 -0.518 ----- RESID 71 (L): -0.429 -0.186 -1.919 0.409 -0.279 0.332 RESID 72 (F): -0.273 -0.147 -1.109 0.083 0.917 -0.930 RESID 73 (Q): -0.792 -0.269 -0.782 -0.667 0.053 0.459 RESID 74 (G): -1.175 ----- -0.586 0.329 ----- -0.151 RESID 75 (I): 0.804 -0.299 1.507 0.347 0.575 0.044 RESID 76 (K): 0.617 -0.443 -0.304 0.378 0.463 0.115 RESID 77 (D): -2.863 -0.068 0.696 0.174 -0.524 0.239 RESID 78 (S): -3.393 0.369 -0.536 0.008 0.735 0.323 RESID 79 (L): -0.223 0.402 -2.484 -2.260 -3.150 -0.473 RESID 80 (G): 1.721 ----- -0.098 -0.169 ----- -0.671 RESID 81 (F): 2.101 0.405 1.999 -0.257 -1.170 0.647 RESID 82 (Q): 5.013 0.175 -0.955 1.592 1.994 1.910 RESID 83 (P): ----- 0.029 1.466 -0.738 -0.840 ----- RESID 84 (N): 1.744 -0.089 -0.178 -0.079 -1.406 0.872 RESID 85 (L): 2.765 -0.408 -0.255 0.472 -0.835 -0.548 RESID 86 (R): 5.627 0.134 0.160 0.838 -0.500 -0.459 RESID 87 (Y): -0.779 0.902 -0.657 -0.631 3.133 0.696 RESID 88 (G): 2.039 ----- 0.953 0.548 ----- 0.325 RESID 89 (V): -0.693 0.123 -1.199 -0.083 0.171 -0.735 RESID 90 (I): -0.661 -0.395 -0.763 0.424 -0.171 -0.122 RESID 91 (A): -0.876 -0.047 -1.826 -0.808 0.975 0.275 RESID 92 (L): ----- -0.119 0.480 0.602 -2.881 ----- RESID 93 (G): 2.072 ----- 0.186 -0.291 ----- -0.254 RESID 94 (D): -2.009 -0.267 -0.146 0.871 -0.192 -0.304 RESID 95 (S): 2.192 -0.448 -0.142 0.098 -1.200 -0.590 RESID 96 (S): 2.300 -0.040 -1.249 0.191 -0.491 0.656 RESID 97 (Y): -1.741 0.465 -1.156 -3.040 0.944 -0.288 RESID 98 (V): -3.997 0.228 -1.106 -2.220 1.024 -0.500 RESID 99 (N): -0.529 -0.228 0.293 0.374 0.505 -0.138 RESID 100 (F): -3.932 0.114 -1.461 -1.967 0.228 0.100 RESID 101 (C): ----- -0.057 ----- 2.603 0.265 0.694 RESID 102 (N): ----- -0.199 ----- 1.269 -0.013 0.328 RESID 103 (G): ----- ----- -0.136 0.269 ----- ----- RESID 104 (G): -3.886 ----- -1.688 0.884 ----- -0.553 RESID 105 (K): -1.543 -0.015 0.634 0.280 -0.426 -0.156 RESID 106 (Q): 0.511 0.006 0.728 0.396 0.533 0.427 RESID 107 (F): 2.266 -0.144 0.677 0.311 0.462 -0.322 RESID 108 (D): -3.396 -0.161 -1.360 0.979 3.267 -0.089 RESID 109 (A): -3.597 -0.003 1.001 0.131 -0.473 0.288 RESID 110 (L): 0.828 0.236 -0.906 -0.090 1.014 -0.194 RESID 111 (L): 0.344 -0.044 0.648 0.761 -2.185 0.352 RESID 112 (Q): 1.542 0.005 3.064 1.268 1.001 0.421 RESID 113 (E): 5.696 0.049 0.471 1.108 -0.140 0.467 RESID 114 (Q): -1.620 0.310 -2.537 -1.360 -4.630 -0.084 RESID 115 (S): -0.269 -0.293 -1.715 1.979 -3.182 0.131 RESID 116 (A): -4.874 0.538 0.359 -1.106 1.152 0.280 RESID 117 (Q): -1.278 -0.046 -1.291 -0.006 -0.635 0.356 RESID 118 (R): 2.643 0.205 0.713 -0.337 -0.789 -0.146 RESID 119 (V): 7.313 0.080 0.983 0.243 -0.738 1.204 RESID 120 (G): 9.126 ----- -1.585 -0.691 ----- 0.641 RESID 121 (E): -0.888 0.376 0.144 -2.615 1.477 0.091 RESID 122 (M): 2.746 -0.530 0.335 2.980 -0.010 0.486 RESID 123 (L): 7.275 0.563 -1.166 0.675 -1.949 -0.171 RESID 124 (L): 1.579 0.326 0.397 0.480 -1.676 0.457 RESID 125 (I): -0.312 -0.025 -0.470 0.357 -1.047 0.677 RESID 126 (D): -1.036 -0.199 0.388 -0.475 -0.601 0.589 RESID 127 (A): -0.224 -0.212 -0.324 -0.289 -0.160 0.551 RESID 128 (S): -1.298 -0.003 -0.554 0.488 -0.219 0.056 RESID 129 (E): 0.829 -0.023 -0.085 -0.495 0.115 -0.314 RESID 130 (N): -2.109 0.053 -2.126 -0.740 -0.142 -0.073 RESID 131 (P): ----- -0.008 -0.281 -0.449 0.237 ----- RESID 132 (E): -0.683 0.259 -1.056 0.541 0.200 -0.271 RESID 133 (P): ----- -0.267 -0.493 0.758 0.219 ----- RESID 134 (E): 6.210 1.050 -0.301 -1.151 -1.906 1.999 RESID 135 (T): 1.313 -0.022 1.059 -0.345 0.414 -0.006 RESID 136 (E): -2.448 0.013 -0.240 -1.048 1.299 0.079 RESID 137 (S): 0.521 -0.131 -0.922 0.197 -1.574 0.430 RESID 138 (N): 2.341 -0.136 0.300 -0.076 -2.764 0.533 RESID 139 (P): ----- 0.158 1.828 0.151 -0.767 ----- RESID 140 (W): -0.373 -0.193 1.216 1.083 0.556 -0.689 RESID 141 (V): 1.973 -0.079 -0.856 -0.983 -0.204 1.078 RESID 142 (E): 0.441 -0.259 0.037 -0.001 0.177 0.309 RESID 143 (Q): -4.694 0.260 -0.638 0.613 0.800 -0.605 RESID 144 (W): 4.150 -0.988 -0.516 2.267 -0.836 0.504 RESID 145 (G): -5.736 ----- 1.568 -0.577 ----- -0.145 RESID 146 (T): -3.610 0.235 0.027 -1.069 1.365 -0.128 RESID 147 (L): 0.433 -0.059 -0.015 -1.149 -0.301 0.032 RESID 148 (L): -1.994 -0.102 -1.185 -0.525 -1.510 -0.561 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 119 Average Difference: -0.039 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 154 Average Difference: -0.027 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 132 Average Difference: 0.169 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 141 Average Difference: -0.043 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 127 Average Difference: -0.015 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 125 Average Difference: -0.052 +/- 0.550 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.681 -0.452 RESID 2 (A): C 173.315 173.315 175.519 -2.204 RESID 2 (A): CA 51.580 51.580 51.633 -0.053 RESID 2 (A): CB 20.223 20.223 20.728 -0.505 RESID 3 (E): N 121.874 121.874 120.541 1.333 RESID 3 (E): HA 5.274 5.274 5.482 -0.208 RESID 3 (E): C 174.545 174.545 175.121 -0.576 RESID 3 (E): CA 55.850 55.850 55.030 0.820 RESID 3 (E): CB 31.720 31.720 32.465 -0.746 RESID 3 (E): H 8.696 8.696 8.587 0.109 RESID 4 (I): N 120.672 120.672 125.092 -4.420 RESID 4 (I): HA 5.109 5.109 4.836 0.273 RESID 4 (I): C 175.463 175.463 175.150 0.313 RESID 4 (I): CA 59.833 59.833 60.090 -0.257 RESID 4 (I): CB 43.670 43.670 41.084 2.586 RESID 4 (I): H 8.860 8.860 9.273 -0.413 RESID 5 (G): N 119.310 119.310 114.364 4.946 RESID 5 (G): C 171.260 171.260 172.619 -1.359 RESID 5 (G): CA 43.820 43.820 43.192 0.628 RESID 5 (G): H 8.469 8.469 8.382 0.087 RESID 6 (I): N 126.915 126.915 125.798 1.117 RESID 6 (I): HA 5.190 5.190 4.989 0.201 RESID 6 (I): C 173.901 173.901 174.352 -0.451 RESID 6 (I): CA 60.000 60.000 60.489 -0.489 RESID 6 (I): CB 38.000 38.000 39.759 -1.759 RESID 6 (I): H 9.056 9.056 9.059 -0.003 RESID 7 (F): N 127.354 127.354 127.452 -0.098 RESID 7 (F): HA 4.512 4.512 5.221 -0.709 RESID 7 (F): C 174.230 174.230 174.643 -0.413 RESID 7 (F): CA 58.410 58.410 56.438 1.972 RESID 7 (F): CB 41.728 41.728 40.634 1.094 RESID 7 (F): H 8.960 8.960 9.376 -0.416 RESID 8 (V): HA 5.060 5.060 4.950 0.110 RESID 8 (V): C 175.450 175.450 175.486 -0.036 RESID 8 (V): CA 61.200 61.200 60.383 0.817 RESID 8 (V): CB 34.437 34.437 34.096 0.341 RESID 9 (G): N 115.000 115.000 115.427 -0.427 RESID 9 (G): C 173.150 173.150 174.318 -1.168 RESID 9 (G): CA 45.000 45.000 46.362 -1.363 RESID 9 (G): H 9.393 9.393 9.025 0.368 RESID 12 (Y): HA 4.695 4.695 4.495 0.200 RESID 12 (Y): C 176.560 176.560 174.688 1.872 RESID 12 (Y): CA 57.750 57.750 57.863 -0.113 RESID 12 (Y): CB 38.000 38.000 40.845 -2.845 RESID 13 (G): N 109.870 109.870 112.153 -2.283 RESID 13 (G): C 175.930 175.930 174.336 1.594 RESID 13 (G): CA 46.000 46.000 44.190 1.810 RESID 13 (G): H 8.500 8.500 7.405 1.095 RESID 17 (L): HA 4.230 4.230 4.147 0.083 RESID 17 (L): C 179.210 179.210 178.417 0.793 RESID 17 (L): CA 58.400 58.400 57.891 0.509 RESID 17 (L): CB 41.300 41.300 41.303 -0.003 RESID 18 (V): N 117.231 117.231 118.206 -0.975 RESID 18 (V): HA 3.323 3.323 3.585 -0.262 RESID 18 (V): C 178.460 178.460 177.776 0.684 RESID 18 (V): CA 66.866 66.866 66.485 0.381 RESID 18 (V): CB 31.460 31.460 30.965 0.495 RESID 18 (V): H 7.645 7.645 7.461 0.184 RESID 19 (A): N 121.820 121.820 121.323 0.497 RESID 19 (A): HA 3.816 3.816 3.987 -0.171 RESID 19 (A): C 178.180 178.180 179.477 -1.297 RESID 19 (A): CA 55.576 55.576 55.575 0.001 RESID 19 (A): CB 20.000 20.000 18.036 1.964 RESID 19 (A): H 8.010 8.010 8.214 -0.204 RESID 20 (E): N 118.960 118.960 118.658 0.302 RESID 20 (E): HA 4.016 4.016 3.997 0.019 RESID 20 (E): C 180.950 180.950 179.365 1.585 RESID 20 (E): CA 59.666 59.666 59.110 0.556 RESID 20 (E): CB 29.300 29.300 29.304 -0.004 RESID 20 (E): H 8.700 8.700 7.902 0.798 RESID 21 (E): N 121.371 121.371 119.357 2.014 RESID 21 (E): HA 4.044 4.044 4.092 -0.048 RESID 21 (E): C 179.419 179.419 178.785 0.634 RESID 21 (E): CA 59.310 59.310 59.113 0.197 RESID 21 (E): CB 29.561 29.561 29.279 0.282 RESID 21 (E): H 8.632 8.632 8.196 0.436 RESID 22 (A): N 121.329 121.329 123.077 -1.748 RESID 22 (A): HA 4.058 4.058 4.084 -0.026 RESID 22 (A): C 178.823 178.823 179.421 -0.598 RESID 22 (A): CA 54.677 54.677 55.705 -1.028 RESID 22 (A): CB 17.643 17.643 18.095 -0.452 RESID 22 (A): H 8.182 8.182 8.594 -0.412 RESID 23 (E): N 119.035 119.035 119.585 -0.550 RESID 23 (E): HA 3.404 3.404 4.060 -0.656 RESID 23 (E): C 178.375 178.375 178.498 -0.123 RESID 23 (E): CA 60.308 60.308 59.605 0.703 RESID 23 (E): CB 28.930 28.930 29.562 -0.632 RESID 23 (E): H 8.387 8.387 8.370 0.017 RESID 24 (A): N 122.207 122.207 122.623 -0.416 RESID 24 (A): HA 4.030 4.030 4.101 -0.071 RESID 24 (A): C 181.132 181.132 179.920 1.212 RESID 24 (A): CA 55.487 55.487 55.109 0.378 RESID 24 (A): CB 18.000 18.000 18.607 -0.607 RESID 24 (A): H 7.535 7.535 8.015 -0.480 RESID 25 (I): N 121.059 121.059 119.884 1.175 RESID 25 (I): HA 3.664 3.664 3.706 -0.042 RESID 25 (I): C 178.419 178.419 177.922 0.497 RESID 25 (I): CA 65.108 65.108 66.041 -0.933 RESID 25 (I): CB 38.963 38.963 38.114 0.849 RESID 25 (I): H 7.800 7.800 8.626 -0.826 RESID 26 (L): N 119.307 119.307 120.366 -1.059 RESID 26 (L): HA 4.176 4.176 4.174 0.002 RESID 26 (L): C 179.863 179.863 179.708 0.155 RESID 26 (L): CA 57.946 57.946 58.268 -0.322 RESID 26 (L): CB 41.140 41.140 41.373 -0.233 RESID 26 (L): H 8.509 8.509 8.485 0.024 RESID 27 (T): N 117.830 117.830 116.270 1.560 RESID 27 (T): HA 4.524 4.524 4.349 0.175 RESID 27 (T): C 179.027 179.027 176.257 2.770 RESID 27 (T): CA 66.000 66.000 66.609 -0.609 RESID 27 (T): CB 68.600 68.600 68.493 0.107 RESID 27 (T): H 8.796 8.796 8.520 0.276 RESID 28 (A): N 126.313 126.313 122.683 3.630 RESID 28 (A): HA 4.205 4.205 4.152 0.053 RESID 28 (A): C 179.360 179.360 179.199 0.161 RESID 28 (A): CA 55.000 55.000 54.282 0.718 RESID 28 (A): CB 17.650 17.650 18.241 -0.591 RESID 28 (A): H 7.832 7.832 7.804 0.028 RESID 29 (Q): N 115.527 115.527 116.621 -1.094 RESID 29 (Q): HA 4.127 4.127 4.114 0.013 RESID 29 (Q): C 176.547 176.547 176.930 -0.383 RESID 29 (Q): CA 56.563 56.563 57.209 -0.646 RESID 29 (Q): CB 29.410 29.410 29.725 -0.315 RESID 29 (Q): H 7.353 7.353 8.076 -0.723 RESID 30 (G): N 105.961 105.961 105.189 0.772 RESID 30 (G): C 174.785 174.785 173.502 1.283 RESID 30 (G): CA 44.500 44.500 44.509 -0.009 RESID 30 (G): H 7.923 7.923 7.662 0.261 RESID 31 (H): N 119.471 119.471 117.542 1.929 RESID 31 (H): HA 4.835 4.835 4.883 -0.048 RESID 31 (H): C 174.665 174.665 173.945 0.720 RESID 31 (H): CA 55.842 55.842 54.751 1.091 RESID 31 (H): CB 32.000 32.000 32.034 -0.034 RESID 31 (H): H 7.558 7.558 8.048 -0.490 RESID 32 (K): N 121.854 121.854 121.993 -0.139 RESID 32 (K): HA 4.723 4.723 4.496 0.227 RESID 32 (K): C 174.466 174.466 174.592 -0.126 RESID 32 (K): CA 54.865 54.865 54.815 0.050 RESID 32 (K): CB 32.960 32.960 32.069 0.891 RESID 32 (K): H 8.665 8.665 8.848 -0.183 RESID 33 (A): N 130.188 130.188 128.825 1.363 RESID 33 (A): HA 5.818 5.818 5.730 0.088 RESID 33 (A): C 175.567 175.567 176.490 -0.923 RESID 33 (A): CA 49.976 49.976 50.712 -0.736 RESID 33 (A): CB 22.297 22.297 22.091 0.206 RESID 33 (A): H 8.837 8.837 8.035 0.802 RESID 34 (T): N 117.164 117.164 116.660 0.504 RESID 34 (T): HA 4.359 4.359 4.571 -0.212 RESID 34 (T): C 171.315 171.315 172.976 -1.661 RESID 34 (T): CA 61.840 61.840 60.780 1.060 RESID 34 (T): CB 71.800 71.800 72.572 -0.772 RESID 34 (T): H 7.826 7.826 8.327 -0.501 RESID 35 (V): N 126.650 126.650 122.695 3.955 RESID 35 (V): HA 4.183 4.183 4.496 -0.313 RESID 35 (V): C 174.675 174.675 175.076 -0.401 RESID 35 (V): CA 61.928 61.928 61.497 0.431 RESID 35 (V): CB 32.650 32.650 33.040 -0.390 RESID 35 (V): H 8.496 8.496 8.326 0.170 RESID 36 (F): N 127.630 127.630 126.562 1.068 RESID 36 (F): HA 4.551 4.551 4.722 -0.171 RESID 36 (F): C 174.347 174.347 174.445 -0.098 RESID 36 (F): CA 57.482 57.482 56.549 0.933 RESID 36 (F): CB 40.165 40.165 40.502 -0.337 RESID 36 (F): H 9.164 9.164 9.108 0.056 RESID 37 (E): N 123.516 123.516 124.128 -0.612 RESID 37 (E): HA 4.470 4.470 4.425 0.045 RESID 37 (E): C 175.954 175.954 176.263 -0.309 RESID 37 (E): CA 55.719 55.719 56.125 -0.406 RESID 37 (E): CB 31.460 31.460 30.884 0.576 RESID 37 (E): H 8.455 8.455 8.702 -0.247 RESID 38 (D): N 120.395 120.395 121.857 -1.462 RESID 38 (D): HA 4.833 4.833 4.433 0.400 RESID 38 (D): C 173.920 173.920 174.429 -0.509 RESID 38 (D): CA 54.477 54.477 54.040 0.437 RESID 38 (D): CB 40.604 40.604 40.395 0.209 RESID 38 (D): H 9.602 9.602 8.762 0.840 RESID 39 (P): HA 4.680 4.680 4.529 0.151 RESID 39 (P): C 176.274 176.274 176.349 -0.075 RESID 39 (P): CA 62.984 62.984 63.659 -0.675 RESID 39 (P): CB 34.400 34.400 32.785 1.615 RESID 40 (E): N 119.026 119.026 122.737 -3.711 RESID 40 (E): HA 4.728 4.728 4.525 0.203 RESID 40 (E): C 177.827 177.827 178.055 -0.228 RESID 40 (E): CA 53.970 53.970 54.770 -0.800 RESID 40 (E): CB 33.400 33.400 31.123 2.277 RESID 40 (E): H 9.178 9.178 8.674 0.504 RESID 41 (L): N 123.708 123.708 125.630 -1.922 RESID 41 (L): HA 3.894 3.894 4.161 -0.267 RESID 41 (L): C 178.730 178.730 177.966 0.764 RESID 41 (L): CA 58.407 58.407 57.703 0.704 RESID 41 (L): CB 41.653 41.653 41.753 -0.100 RESID 41 (L): H 9.160 9.160 8.835 0.325 RESID 42 (S): N 110.500 110.500 114.315 -3.815 RESID 42 (S): HA 4.010 4.010 4.293 -0.283 RESID 42 (S): C 176.300 176.300 175.071 1.229 RESID 42 (S): CA 61.600 61.600 60.756 0.844 RESID 42 (S): CB 62.140 62.140 62.805 -0.665 RESID 42 (S): H 8.415 8.415 8.565 -0.150 RESID 43 (D): N 119.770 119.770 120.383 -0.613 RESID 43 (D): HA 4.457 4.457 4.779 -0.322 RESID 43 (D): C 176.150 176.150 176.060 0.090 RESID 43 (D): CA 56.750 56.750 55.234 1.516 RESID 43 (D): CB 42.700 42.700 41.329 1.371 RESID 43 (D): H 7.690 7.690 7.931 -0.241 RESID 44 (W): N 118.500 118.500 121.071 -2.571 RESID 44 (W): HA 4.210 4.210 4.331 -0.121 RESID 44 (W): C 177.150 177.150 177.575 -0.425 RESID 44 (W): CA 59.387 59.387 58.509 0.878 RESID 44 (W): CB 30.310 30.310 30.336 -0.026 RESID 44 (W): H 7.464 7.464 7.347 0.117 RESID 45 (L): N 114.100 114.100 121.064 -6.964 RESID 45 (L): HA 4.175 4.175 4.067 0.108 RESID 45 (L): C 176.300 176.300 175.558 0.742 RESID 45 (L): CA 59.560 59.560 60.200 -0.640 RESID 45 (L): CB 39.220 39.220 39.468 -0.248 RESID 45 (L): H 7.550 7.550 8.376 -0.826 RESID 46 (P): HA 4.380 4.380 4.225 0.155 RESID 46 (P): C 176.799 176.799 177.139 -0.340 RESID 46 (P): CA 65.287 65.287 64.699 0.588 RESID 46 (P): CB 31.600 31.600 31.055 0.545 RESID 47 (Y): N 113.790 113.790 116.736 -2.946 RESID 47 (Y): HA 4.120 4.120 4.688 -0.568 RESID 47 (Y): C 175.730 175.730 175.848 -0.118 RESID 47 (Y): CA 59.200 59.200 57.343 1.857 RESID 47 (Y): CB 38.016 38.016 37.282 0.733 RESID 47 (Y): H 8.291 8.291 8.060 0.231 RESID 48 (Q): N 116.524 116.524 118.489 -1.965 RESID 48 (Q): HA 3.885 3.885 3.996 -0.111 RESID 48 (Q): C 174.381 174.381 176.450 -2.069 RESID 48 (Q): CA 59.826 59.826 59.205 0.622 RESID 48 (Q): CB 31.000 31.000 29.191 1.809 RESID 48 (Q): H 7.300 7.300 7.346 -0.046 RESID 49 (D): N 114.657 114.657 114.123 0.534 RESID 49 (D): HA 4.687 4.687 4.652 0.035 RESID 49 (D): C 176.307 176.307 175.642 0.665 RESID 49 (D): CA 51.735 51.735 53.991 -2.256 RESID 49 (D): CB 40.200 40.200 41.049 -0.849 RESID 49 (D): H 7.854 7.854 8.444 -0.590 RESID 50 (K): N 123.514 123.514 119.197 4.317 RESID 50 (K): HA 4.590 4.590 3.973 0.617 RESID 50 (K): C 172.964 172.964 175.625 -2.661 RESID 50 (K): CA 54.693 54.693 56.238 -1.545 RESID 50 (K): CB 33.355 33.355 34.136 -0.781 RESID 50 (K): H 7.833 7.833 6.952 0.881 RESID 51 (Y): N 118.375 118.375 114.970 3.405 RESID 51 (Y): HA 6.055 6.055 5.709 0.346 RESID 51 (Y): C 175.875 175.875 176.206 -0.331 RESID 51 (Y): CA 56.421 56.421 55.535 0.886 RESID 51 (Y): CB 42.477 42.477 41.410 1.067 RESID 51 (Y): H 7.745 7.745 8.261 -0.516 RESID 52 (V): N 112.527 112.527 115.051 -2.524 RESID 52 (V): HA 5.500 5.500 5.052 0.448 RESID 52 (V): C 173.910 173.910 174.208 -0.298 RESID 52 (V): CA 58.696 58.696 60.289 -1.593 RESID 52 (V): CB 36.492 36.492 35.316 1.176 RESID 52 (V): H 8.673 8.673 8.365 0.308 RESID 53 (L): N 124.294 124.294 125.240 -0.946 RESID 53 (L): HA 4.900 4.900 5.412 -0.512 RESID 53 (L): C 175.070 175.070 174.569 0.501 RESID 53 (L): CA 52.566 52.566 53.307 -0.741 RESID 53 (L): CB 45.230 45.230 46.418 -1.188 RESID 53 (L): H 9.137 9.137 9.135 0.002 RESID 54 (V): N 127.850 127.850 126.836 1.014 RESID 54 (V): HA 4.510 4.510 4.732 -0.222 RESID 54 (V): C 174.030 174.030 174.358 -0.328 RESID 54 (V): CA 61.825 61.825 60.557 1.268 RESID 54 (V): CB 32.691 32.691 32.467 0.224 RESID 54 (V): H 8.619 8.619 9.029 -0.410 RESID 55 (V): N 127.181 127.181 127.704 -0.523 RESID 55 (V): HA 5.085 5.085 5.031 0.054 RESID 55 (V): C 174.942 174.942 174.817 0.125 RESID 55 (V): CA 60.069 60.069 60.655 -0.586 RESID 55 (V): CB 33.222 33.222 33.821 -0.599 RESID 55 (V): H 8.578 8.578 8.756 -0.178 RESID 56 (T): N 117.420 117.420 122.664 -5.244 RESID 56 (T): HA 5.590 5.590 4.659 0.931 RESID 56 (T): C 172.640 172.640 172.891 -0.251 RESID 56 (T): CA 59.359 59.359 61.258 -1.899 RESID 56 (T): CB 70.715 70.715 70.678 0.037 RESID 56 (T): H 8.710 8.710 8.672 0.038 RESID 57 (S): HA 5.250 5.250 5.139 0.111 RESID 57 (S): CA 57.730 57.730 57.368 0.362 RESID 57 (S): CB 64.500 64.500 64.763 -0.262 RESID 57 (S): H 8.075 8.075 8.953 -0.878 RESID 58 (T): H 7.900 7.900 8.612 -0.712 RESID 59 (T): HA 4.900 4.900 3.801 1.099 RESID 59 (T): CA 61.200 61.200 66.444 -5.244 RESID 59 (T): CB 73.400 73.400 69.037 4.364 RESID 59 (T): H 9.230 9.230 8.173 1.057 RESID 60 (G): CA 46.500 46.500 45.919 0.581 RESID 61 (Q): HA 4.406 4.406 4.313 0.093 RESID 61 (Q): C 175.950 175.950 175.883 0.067 RESID 61 (Q): CA 55.350 55.350 55.264 0.086 RESID 61 (Q): CB 29.160 29.160 27.269 1.891 RESID 62 (G): N 108.420 108.420 107.066 1.354 RESID 62 (G): C 173.134 173.134 174.696 -1.562 RESID 62 (G): CA 45.784 45.784 45.354 0.430 RESID 62 (G): H 8.073 8.073 7.725 0.348 RESID 63 (D): N 118.400 118.400 120.973 -2.573 RESID 63 (D): HA 4.780 4.780 4.632 0.148 RESID 63 (D): CA 53.296 53.296 54.161 -0.865 RESID 63 (D): CB 42.740 42.740 41.796 0.944 RESID 63 (D): H 7.248 7.248 8.143 -0.895 RESID 64 (L): HA 4.400 4.400 4.005 0.395 RESID 64 (L): CA 53.150 53.150 54.642 -1.492 RESID 64 (L): CB 41.687 41.687 41.180 0.507 RESID 64 (L): H 8.445 8.445 7.433 1.012 RESID 65 (P): HA 4.293 4.293 4.410 -0.117 RESID 65 (P): CA 62.344 62.344 63.085 -0.741 RESID 65 (P): CB 32.480 32.480 32.475 0.005 RESID 66 (D): N 121.200 121.200 122.432 -1.232 RESID 66 (D): HA 4.260 4.260 4.362 -0.102 RESID 66 (D): CA 57.630 57.630 56.460 1.170 RESID 66 (D): CB 40.800 40.800 40.793 0.007 RESID 66 (D): H 8.605 8.605 8.828 -0.223 RESID 67 (S): HA 4.292 4.292 4.251 0.041 RESID 67 (S): C 175.650 175.650 175.515 0.135 RESID 67 (S): CA 60.500 60.500 60.689 -0.189 RESID 67 (S): CB 63.530 63.530 63.701 -0.171 RESID 68 (I): N 120.550 120.550 120.962 -0.412 RESID 68 (I): HA 5.110 5.110 4.337 0.773 RESID 68 (I): C 174.713 174.713 176.904 -2.191 RESID 68 (I): CA 60.400 60.400 61.287 -0.887 RESID 68 (I): CB 43.240 43.240 39.009 4.231 RESID 68 (I): H 7.870 7.870 7.589 0.281 RESID 69 (V): N 125.740 125.740 122.914 2.826 RESID 69 (V): HA 3.745 3.745 3.732 0.013 RESID 69 (V): C 174.500 174.500 175.091 -0.591 RESID 69 (V): CA 68.550 68.550 69.297 -0.747 RESID 69 (V): CB 30.130 30.130 28.698 1.432 RESID 69 (V): H 7.428 7.428 8.464 -1.036 RESID 70 (P): HA 4.292 4.292 4.374 -0.082 RESID 70 (P): C 180.820 180.820 178.798 2.022 RESID 70 (P): CA 66.470 66.470 65.963 0.507 RESID 70 (P): CB 30.657 30.657 31.267 -0.610 RESID 71 (L): N 119.467 119.467 120.098 -0.631 RESID 71 (L): HA 3.845 3.845 3.994 -0.149 RESID 71 (L): C 176.489 176.489 178.401 -1.912 RESID 71 (L): CA 58.207 58.207 57.964 0.243 RESID 71 (L): CB 41.486 41.486 41.765 -0.279 RESID 71 (L): H 7.918 7.918 7.630 0.288 RESID 72 (F): N 119.361 119.361 120.091 -0.730 RESID 72 (F): HA 3.145 3.145 3.338 -0.193 RESID 72 (F): C 175.968 175.968 176.879 -0.911 RESID 72 (F): CA 61.821 61.821 61.981 -0.160 RESID 72 (F): CB 39.547 39.547 38.677 0.870 RESID 72 (F): H 7.903 7.903 8.796 -0.893 RESID 73 (Q): N 116.100 116.100 116.821 -0.721 RESID 73 (Q): HA 3.527 3.527 3.780 -0.253 RESID 73 (Q): C 177.871 177.871 178.548 -0.677 RESID 73 (Q): CA 58.140 58.140 58.970 -0.830 RESID 73 (Q): CB 28.147 28.147 28.497 -0.350 RESID 73 (Q): H 9.042 9.042 8.534 0.508 RESID 74 (G): N 107.110 107.110 108.553 -1.443 RESID 74 (G): C 175.894 175.894 176.168 -0.274 RESID 74 (G): CA 47.280 47.280 46.915 0.365 RESID 74 (G): H 8.045 8.045 8.244 -0.199 RESID 75 (I): N 123.629 123.629 122.759 0.870 RESID 75 (I): HA 3.050 3.050 3.349 -0.299 RESID 75 (I): C 178.622 178.622 177.118 1.504 RESID 75 (I): CA 65.257 65.257 64.865 0.392 RESID 75 (I): CB 37.968 37.968 37.455 0.513 RESID 75 (I): H 8.174 8.174 8.051 0.123 RESID 76 (K): N 119.363 119.363 118.598 0.765 RESID 76 (K): HA 3.305 3.305 3.758 -0.453 RESID 76 (K): C 177.909 177.909 178.282 -0.373 RESID 76 (K): CA 59.705 59.705 59.302 0.403 RESID 76 (K): CB 32.350 32.350 31.907 0.443 RESID 76 (K): H 7.600 7.600 7.441 0.160 RESID 77 (D): N 115.190 115.190 118.005 -2.815 RESID 77 (D): HA 4.482 4.482 4.551 -0.069 RESID 77 (D): C 178.825 178.825 178.306 0.519 RESID 77 (D): CA 56.280 56.280 56.208 0.072 RESID 77 (D): CB 41.190 41.190 41.825 -0.636 RESID 77 (D): H 8.482 8.482 8.350 0.132 RESID 78 (S): N 112.576 112.576 116.169 -3.593 RESID 78 (S): HA 4.728 4.728 4.390 0.338 RESID 78 (S): C 174.556 174.556 174.926 -0.370 RESID 78 (S): CA 60.045 60.045 60.556 -0.511 RESID 78 (S): CB 64.643 64.643 63.851 0.792 RESID 78 (S): H 8.273 8.273 7.983 0.290 RESID 79 (L): N 120.833 120.833 121.175 -0.342 RESID 79 (L): HA 4.815 4.815 4.399 0.416 RESID 79 (L): C 176.251 176.251 178.801 -2.550 RESID 79 (L): CA 53.960 53.960 56.366 -2.406 RESID 79 (L): CB 39.196 39.196 42.259 -3.063 RESID 79 (L): H 7.025 7.025 7.589 -0.564 RESID 80 (G): N 108.861 108.861 106.851 2.010 RESID 80 (G): C 173.623 173.623 173.571 0.052 RESID 80 (G): CA 46.229 46.229 46.395 -0.166 RESID 80 (G): H 7.499 7.499 8.170 -0.671 RESID 81 (F): N 121.441 121.441 119.721 1.720 RESID 81 (F): HA 5.060 5.060 4.968 0.092 RESID 81 (F): C 174.411 174.411 172.537 1.874 RESID 81 (F): CA 57.211 57.211 56.482 0.729 RESID 81 (F): CB 40.620 40.620 42.010 -1.390 RESID 81 (F): H 8.018 8.018 7.497 0.521 RESID 82 (Q): N 126.480 126.480 123.589 2.891 RESID 82 (Q): HA 4.890 4.890 4.633 0.257 RESID 82 (Q): C 172.700 172.700 173.623 -0.923 RESID 82 (Q): CA 54.177 54.177 51.798 2.378 RESID 82 (Q): CB 32.600 32.600 30.354 2.246 RESID 82 (Q): H 9.588 9.588 7.532 2.056 RESID 83 (P): HA 4.373 4.373 4.056 0.317 RESID 83 (P): C 178.163 178.163 176.618 1.545 RESID 83 (P): CA 63.691 63.691 64.476 -0.785 RESID 83 (P): CB 31.865 31.865 32.366 -0.501 RESID 84 (N): N 116.900 116.900 113.913 2.987 RESID 84 (N): HA 4.769 4.769 4.880 -0.111 RESID 84 (N): C 173.332 173.332 173.594 -0.262 RESID 84 (N): CA 52.560 52.560 52.486 0.074 RESID 84 (N): CB 39.260 39.260 40.533 -1.273 RESID 84 (N): H 8.578 8.578 8.199 0.379 RESID 85 (L): N 124.380 124.380 121.832 2.548 RESID 85 (L): HA 4.046 4.046 4.445 -0.399 RESID 85 (L): C 175.880 175.880 176.091 -0.211 RESID 85 (L): CA 55.842 55.842 55.153 0.689 RESID 85 (L): CB 42.300 42.300 43.137 -0.837 RESID 85 (L): H 7.240 7.240 7.684 -0.444 RESID 86 (R): N 128.715 128.715 123.505 5.210 RESID 86 (R): HA 5.794 5.794 5.726 0.068 RESID 86 (R): C 175.554 175.554 175.621 -0.067 RESID 86 (R): CA 54.442 54.442 53.599 0.843 RESID 86 (R): CB 32.873 32.873 33.575 -0.702 RESID 86 (R): H 7.732 7.732 8.276 -0.544 RESID 87 (Y): N 117.420 117.420 116.974 0.446 RESID 87 (Y): HA 6.765 6.765 5.815 0.950 RESID 87 (Y): C 172.931 172.931 173.543 -0.612 RESID 87 (Y): CA 55.261 55.261 56.330 -1.069 RESID 87 (Y): CB 44.938 44.938 41.491 3.447 RESID 87 (Y): H 8.783 8.783 8.203 0.580 RESID 88 (G): N 107.765 107.765 105.519 2.246 RESID 88 (G): C 172.621 172.621 171.658 0.963 RESID 88 (G): CA 43.861 43.861 44.201 -0.340 RESID 88 (G): H 8.905 8.905 8.497 0.408 RESID 89 (V): N 118.180 118.180 116.734 1.446 RESID 89 (V): HA 5.001 5.001 5.267 -0.266 RESID 89 (V): C 172.939 172.939 173.370 -0.431 RESID 89 (V): CA 60.999 60.999 59.277 1.722 RESID 89 (V): CB 36.398 36.398 36.089 0.309 RESID 89 (V): H 7.499 7.499 8.345 -0.846 RESID 90 (I): N 125.000 125.000 122.550 2.450 RESID 90 (I): HA 4.127 4.127 4.116 0.011 RESID 90 (I): C 173.099 173.099 174.080 -0.981 RESID 90 (I): CA 60.488 60.488 59.679 0.809 RESID 90 (I): CB 40.398 40.398 39.851 0.547 RESID 90 (I): H 8.810 8.810 8.591 0.219 RESID 91 (A): N 129.036 129.036 129.897 -0.861 RESID 91 (A): HA 5.326 5.326 5.350 -0.024 RESID 91 (A): C 174.000 174.000 175.832 -1.832 RESID 91 (A): CA 49.000 49.000 49.734 -0.734 RESID 91 (A): CB 22.100 22.100 21.161 0.939 RESID 91 (A): H 9.253 9.253 8.882 0.371 RESID 92 (L): HA 4.931 4.931 5.065 -0.134 RESID 92 (L): C 177.366 177.366 177.135 0.231 RESID 92 (L): CA 54.917 54.917 54.282 0.635 RESID 92 (L): CB 43.400 43.400 46.248 -2.848 RESID 93 (G): N 110.663 110.663 109.092 1.571 RESID 93 (G): C 172.029 172.029 171.870 0.159 RESID 93 (G): CA 45.730 45.730 45.929 -0.200 RESID 93 (G): H 8.687 8.687 8.798 -0.111 RESID 94 (D): N 119.304 119.304 121.107 -1.803 RESID 94 (D): HA 5.260 5.260 5.567 -0.307 RESID 94 (D): C 176.978 176.978 177.411 -0.433 RESID 94 (D): CA 53.607 53.607 52.279 1.328 RESID 94 (D): CB 43.000 43.000 42.237 0.763 RESID 94 (D): H 8.129 8.129 8.383 -0.254 RESID 95 (S): N 123.897 123.897 121.899 1.998 RESID 95 (S): HA 3.895 3.895 4.316 -0.421 RESID 95 (S): C 175.243 175.243 175.244 -0.001 RESID 95 (S): CA 60.183 60.183 60.212 -0.029 RESID 95 (S): CB 61.700 61.700 62.977 -1.277 RESID 95 (S): H 8.878 8.878 9.408 -0.530 RESID 96 (S): N 119.248 119.248 115.621 3.627 RESID 96 (S): HA 4.209 4.209 4.289 -0.080 RESID 96 (S): C 173.900 173.900 174.606 -0.706 RESID 96 (S): CA 60.197 60.197 59.841 0.356 RESID 96 (S): CB 63.000 63.000 63.684 -0.684 RESID 96 (S): H 9.124 9.124 8.414 0.710 RESID 97 (Y): N 120.889 120.889 120.264 0.625 RESID 97 (Y): HA 4.888 4.888 4.477 0.411 RESID 97 (Y): C 175.972 175.972 175.721 0.251 RESID 97 (Y): CA 55.750 55.750 57.985 -2.235 RESID 97 (Y): CB 39.820 39.820 39.297 0.523 RESID 97 (Y): H 7.664 7.664 7.764 -0.100 RESID 98 (V): N 116.952 116.952 117.500 -0.548 RESID 98 (V): HA 4.060 4.060 3.942 0.118 RESID 98 (V): C 175.969 175.969 176.164 -0.195 RESID 98 (V): CA 62.840 62.840 62.763 0.077 RESID 98 (V): CB 32.600 32.600 32.853 -0.253 RESID 98 (V): H 7.970 7.970 8.289 -0.319 RESID 99 (N): N 118.156 118.156 114.742 3.414 RESID 99 (N): HA 4.511 4.511 4.406 0.105 RESID 99 (N): C 174.329 174.329 174.579 -0.250 RESID 99 (N): CA 53.031 53.031 54.037 -1.006 RESID 99 (N): CB 37.238 37.238 36.389 0.849 RESID 99 (N): H 8.296 8.296 8.624 -0.328 RESID 100 (F): N 118.649 118.649 119.595 -0.946 RESID 100 (F): HA 4.415 4.415 4.275 0.140 RESID 100 (F): C 174.400 174.400 176.400 -2.000 RESID 100 (F): CA 58.190 58.190 59.835 -1.645 RESID 100 (F): CB 39.679 39.679 39.122 0.557 RESID 100 (F): H 7.855 7.855 8.262 -0.407 RESID 101 (C): HA 3.585 3.585 3.674 -0.089 RESID 101 (C): CA 62.740 62.740 60.046 2.694 RESID 101 (C): CB 26.000 26.000 25.431 0.569 RESID 101 (C): H 9.240 9.240 8.658 0.582 RESID 102 (N): HA 4.220 4.220 4.344 -0.124 RESID 102 (N): CA 57.200 57.200 56.355 0.845 RESID 102 (N): CB 38.600 38.600 38.703 -0.103 RESID 102 (N): H 8.300 8.300 8.230 0.070 RESID 103 (G): C 175.690 175.690 175.801 -0.111 RESID 103 (G): CA 47.350 47.350 47.059 0.291 RESID 104 (G): N 106.150 106.150 109.991 -3.841 RESID 104 (G): C 174.570 174.570 176.192 -1.622 RESID 104 (G): CA 47.350 47.350 46.440 0.910 RESID 104 (G): H 7.108 7.108 7.665 -0.557 RESID 105 (K): N 120.732 120.732 122.710 -1.978 RESID 105 (K): HA 3.937 3.937 3.956 -0.019 RESID 105 (K): C 179.706 179.706 179.163 0.543 RESID 105 (K): CA 60.308 60.308 60.047 0.261 RESID 105 (K): CB 31.797 31.797 32.263 -0.466 RESID 105 (K): H 7.708 7.708 7.862 -0.154 RESID 106 (Q): N 119.087 119.087 118.343 0.744 RESID 106 (Q): HA 4.142 4.142 4.145 -0.003 RESID 106 (Q): C 179.418 179.418 178.735 0.683 RESID 106 (Q): CA 58.875 58.875 58.430 0.445 RESID 106 (Q): CB 28.759 28.759 28.239 0.520 RESID 106 (Q): H 8.738 8.738 8.502 0.236 RESID 107 (F): N 123.088 123.088 121.066 2.022 RESID 107 (F): HA 4.250 4.250 4.402 -0.152 RESID 107 (F): C 178.403 178.403 177.733 0.670 RESID 107 (F): CA 62.185 62.185 61.896 0.289 RESID 107 (F): CB 39.451 39.451 38.998 0.453 RESID 107 (F): H 7.922 7.922 8.309 -0.387 RESID 108 (D): N 117.118 117.118 120.481 -3.363 RESID 108 (D): HA 4.374 4.374 4.489 -0.115 RESID 108 (D): C 176.973 176.973 178.396 -1.423 RESID 108 (D): CA 58.429 58.429 57.364 1.065 RESID 108 (D): CB 44.123 44.123 40.865 3.258 RESID 108 (D): H 8.305 8.305 8.534 -0.229 RESID 109 (A): N 118.590 118.590 122.231 -3.641 RESID 109 (A): HA 4.050 4.050 4.056 -0.006 RESID 109 (A): C 180.430 180.430 179.450 0.980 RESID 109 (A): CA 55.196 55.196 54.987 0.209 RESID 109 (A): CB 18.107 18.107 18.551 -0.444 RESID 109 (A): H 8.332 8.332 8.311 0.021 RESID 110 (L): N 120.402 120.402 119.569 0.833 RESID 110 (L): HA 4.085 4.085 3.840 0.245 RESID 110 (L): C 177.801 177.801 178.702 -0.901 RESID 110 (L): CA 57.640 57.640 57.680 -0.040 RESID 110 (L): CB 41.756 41.756 40.698 1.058 RESID 110 (L): H 7.868 7.868 8.051 -0.183 RESID 111 (L): N 116.945 116.945 117.344 -0.399 RESID 111 (L): HA 3.718 3.718 4.046 -0.328 RESID 111 (L): C 179.838 179.838 179.832 0.006 RESID 111 (L): CA 57.965 57.965 57.143 0.822 RESID 111 (L): CB 38.860 38.860 41.175 -2.316 RESID 111 (L): H 7.704 7.704 7.367 0.337 RESID 112 (Q): N 118.484 118.484 117.127 1.357 RESID 112 (Q): HA 4.141 4.141 4.158 -0.017 RESID 112 (Q): C 181.218 181.218 178.023 3.195 RESID 112 (Q): CA 58.966 58.966 57.764 1.202 RESID 112 (Q): CB 29.260 29.260 28.279 0.981 RESID 112 (Q): H 8.441 8.441 8.068 0.373 RESID 113 (E): N 122.905 122.905 115.831 7.074 RESID 113 (E): HA 4.181 4.181 4.156 0.025 RESID 113 (E): C 178.001 178.001 177.320 0.681 RESID 113 (E): CA 58.985 58.985 57.548 1.437 RESID 113 (E): CB 29.270 29.270 29.463 -0.193 RESID 113 (E): H 8.305 8.305 7.807 0.498 RESID 114 (Q): N 117.332 117.332 117.906 -0.574 RESID 114 (Q): HA 4.595 4.595 4.301 0.294 RESID 114 (Q): C 174.538 174.538 176.751 -2.213 RESID 114 (Q): CA 56.417 56.417 57.468 -1.051 RESID 114 (Q): CB 25.830 25.830 30.661 -4.831 RESID 114 (Q): H 7.520 7.520 7.489 0.031 RESID 115 (S): N 109.100 109.100 109.689 -0.589 RESID 115 (S): HA 4.200 4.200 4.556 -0.356 RESID 115 (S): C 172.302 172.302 173.636 -1.334 RESID 115 (S): CA 60.400 60.400 58.471 1.929 RESID 115 (S): CB 61.325 61.325 66.072 -4.747 RESID 115 (S): H 7.950 7.950 7.859 0.091 RESID 116 (A): N 121.059 121.059 125.740 -4.681 RESID 116 (A): HA 4.794 4.794 4.341 0.453 RESID 116 (A): C 176.774 176.774 175.970 0.804 RESID 116 (A): CA 51.690 51.690 52.063 -0.374 RESID 116 (A): CB 21.365 21.365 20.805 0.560 RESID 116 (A): H 7.813 7.813 7.916 -0.103 RESID 117 (Q): N 118.000 118.000 118.370 -0.370 RESID 117 (Q): HA 4.618 4.618 4.642 -0.024 RESID 117 (Q): C 173.769 173.769 175.300 -1.531 RESID 117 (Q): CA 54.556 54.556 54.132 0.424 RESID 117 (Q): CB 30.735 30.735 31.002 -0.266 RESID 117 (Q): H 8.591 8.591 8.365 0.226 RESID 118 (R): N 127.947 127.947 124.462 3.485 RESID 118 (R): HA 3.308 3.308 3.321 -0.013 RESID 118 (R): C 176.758 176.758 175.345 1.413 RESID 118 (R): CA 56.186 56.186 56.291 -0.105 RESID 118 (R): CB 30.310 30.310 31.142 -0.832 RESID 118 (R): H 8.659 8.659 8.776 -0.117 RESID 119 (V): N 131.939 131.939 122.760 9.179 RESID 119 (V): HA 4.113 4.113 4.226 -0.113 RESID 119 (V): C 176.775 176.775 176.085 0.690 RESID 119 (V): CA 62.174 62.174 61.077 1.097 RESID 119 (V): CB 32.394 32.394 33.143 -0.749 RESID 119 (V): H 9.520 9.520 8.347 1.173 RESID 120 (G): N 116.074 116.074 116.161 -0.087 RESID 120 (G): C 172.757 172.757 173.586 -0.829 RESID 120 (G): CA 43.898 43.898 45.405 -1.507 RESID 120 (G): H 8.755 8.755 8.248 0.507 RESID 121 (E): N 118.754 118.754 120.722 -1.968 RESID 121 (E): HA 4.666 4.666 4.676 -0.010 RESID 121 (E): C 177.419 177.419 176.693 0.726 RESID 121 (E): CA 54.491 54.491 55.336 -0.845 RESID 121 (E): CB 31.498 31.498 31.249 0.249 RESID 121 (E): H 8.594 8.594 8.551 0.043 RESID 122 (M): N 122.642 122.642 120.029 2.613 RESID 122 (M): HA 4.415 4.415 5.004 -0.589 RESID 122 (M): C 175.351 175.351 174.717 0.634 RESID 122 (M): CA 57.024 57.024 54.817 2.207 RESID 122 (M): CB 34.210 34.210 33.640 0.570 RESID 122 (M): H 8.892 8.892 8.548 0.344 RESID 123 (L): N 129.535 129.535 122.016 7.519 RESID 123 (L): HA 4.350 4.350 4.473 -0.123 RESID 123 (L): C 173.124 173.124 174.473 -1.349 RESID 123 (L): CA 53.739 53.739 52.937 0.802 RESID 123 (L): CB 41.078 41.078 42.882 -1.804 RESID 123 (L): H 7.868 7.868 7.387 0.481 RESID 124 (L): N 127.120 127.120 125.779 1.341 RESID 124 (L): HA 5.055 5.055 4.659 0.396 RESID 124 (L): C 176.379 176.379 176.168 0.211 RESID 124 (L): CA 53.550 53.550 53.181 0.369 RESID 124 (L): CB 41.378 41.378 42.651 -1.273 RESID 124 (L): H 8.346 8.346 8.295 0.051 RESID 125 (I): N 124.337 124.337 125.126 -0.789 RESID 125 (I): HA 4.180 4.180 4.338 -0.158 RESID 125 (I): C 174.303 174.303 175.108 -0.805 RESID 125 (I): CA 61.100 61.100 61.889 -0.789 RESID 125 (I): CB 39.943 39.943 39.971 -0.028 RESID 125 (I): H 8.974 8.974 8.733 0.241 RESID 126 (D): N 127.113 127.113 128.699 -1.586 RESID 126 (D): HA 5.115 5.115 5.450 -0.335 RESID 126 (D): C 176.766 176.766 176.190 0.576 RESID 126 (D): CA 51.847 51.847 51.982 -0.135 RESID 126 (D): CB 41.100 41.100 42.415 -1.315 RESID 126 (D): H 9.397 9.397 8.530 0.867 RESID 127 (A): N 131.178 131.178 130.900 0.278 RESID 127 (A): HA 4.316 4.316 4.532 -0.216 RESID 127 (A): C 178.530 178.530 178.768 -0.238 RESID 127 (A): CA 53.847 53.847 54.135 -0.288 RESID 127 (A): CB 18.792 18.792 19.132 -0.340 RESID 127 (A): H 9.696 9.696 9.172 0.524 RESID 128 (S): N 112.064 112.064 112.211 -0.147 RESID 128 (S): HA 4.224 4.224 4.331 -0.107 RESID 128 (S): C 175.000 175.000 175.441 -0.441 RESID 128 (S): CA 61.246 61.246 60.900 0.346 RESID 128 (S): CB 63.310 63.310 63.591 -0.281 RESID 128 (S): H 8.373 8.373 8.138 0.235 RESID 129 (E): N 119.468 119.468 118.902 0.566 RESID 129 (E): HA 4.400 4.400 4.435 -0.035 RESID 129 (E): C 175.947 175.947 176.256 -0.309 RESID 129 (E): CA 56.415 56.415 56.895 -0.480 RESID 129 (E): CB 31.730 31.730 31.627 0.103 RESID 129 (E): H 7.267 7.267 7.668 -0.401 RESID 130 (N): N 115.968 115.968 117.420 -1.452 RESID 130 (N): HA 5.166 5.166 5.099 0.067 RESID 130 (N): C 172.000 172.000 173.722 -1.722 RESID 130 (N): CA 50.223 50.223 50.967 -0.744 RESID 130 (N): CB 39.666 39.666 39.882 -0.216 RESID 130 (N): H 8.072 8.072 8.064 0.008 RESID 131 (P): HA 4.550 4.550 4.614 -0.064 RESID 131 (P): C 176.400 176.400 176.342 0.058 RESID 131 (P): CA 63.500 63.500 63.566 -0.066 RESID 131 (P): CB 32.300 32.300 31.936 0.364 RESID 132 (E): N 119.000 119.000 119.146 -0.146 RESID 132 (E): HA 5.020 5.020 4.804 0.216 RESID 132 (E): C 174.200 174.200 175.161 -0.961 RESID 132 (E): CA 53.000 53.000 53.139 -0.139 RESID 132 (E): CB 29.700 29.700 29.446 0.254 RESID 132 (E): H 7.690 7.690 8.067 -0.377 RESID 133 (P): HA 4.000 4.000 4.227 -0.227 RESID 133 (P): C 177.391 177.391 178.168 -0.777 RESID 133 (P): CA 65.469 65.469 65.134 0.335 RESID 133 (P): CB 32.145 32.145 31.976 0.169 RESID 134 (E): N 122.846 122.846 117.824 5.022 RESID 134 (E): HA 5.220 5.220 4.198 1.022 RESID 134 (E): C 178.385 178.385 178.751 -0.366 RESID 134 (E): CA 57.592 57.592 59.228 -1.637 RESID 134 (E): CB 26.590 26.590 28.598 -2.008 RESID 134 (E): H 10.707 10.707 8.800 1.907 RESID 135 (T): N 113.016 113.016 111.814 1.202 RESID 135 (T): HA 4.182 4.182 4.170 0.012 RESID 135 (T): C 176.460 176.460 175.838 0.622 RESID 135 (T): CA 64.752 64.752 65.015 -0.263 RESID 135 (T): CB 69.248 69.248 68.779 0.469 RESID 135 (T): H 8.168 8.168 8.208 -0.040 RESID 136 (E): N 118.978 118.978 121.632 -2.654 RESID 136 (E): HA 4.564 4.564 4.383 0.181 RESID 136 (E): C 178.370 178.370 178.567 -0.197 RESID 136 (E): CA 56.913 56.913 58.661 -1.748 RESID 136 (E): CB 32.100 32.100 30.349 1.751 RESID 136 (E): H 7.680 7.680 7.747 -0.067 RESID 137 (S): N 116.501 116.501 115.715 0.786 RESID 137 (S): HA 4.033 4.033 4.212 -0.179 RESID 137 (S): C 175.670 175.670 176.625 -0.955 RESID 137 (S): CA 62.330 62.330 61.891 0.439 RESID 137 (S): CB 61.380 61.380 63.080 -1.700 RESID 137 (S): H 8.824 8.824 8.231 0.593 RESID 138 (N): N 123.517 123.517 121.354 2.163 RESID 138 (N): HA 4.591 4.591 4.737 -0.146 RESID 138 (N): C 175.700 175.700 175.374 0.326 RESID 138 (N): CA 57.486 57.486 57.855 -0.369 RESID 138 (N): CB 34.253 34.253 37.130 -2.877 RESID 138 (N): H 8.564 8.564 8.562 0.002 RESID 139 (P): HA 4.455 4.455 4.327 0.128 RESID 139 (P): C 180.033 180.033 178.315 1.718 RESID 139 (P): CA 65.610 65.610 65.257 0.353 RESID 139 (P): CB 30.536 30.536 31.315 -0.779 RESID 140 (W): N 119.700 119.700 121.579 -1.879 RESID 140 (W): HA 4.333 4.333 4.398 -0.065 RESID 140 (W): C 179.195 179.195 177.927 1.268 RESID 140 (W): CA 62.180 62.180 61.760 0.420 RESID 140 (W): CB 30.751 30.751 29.473 1.278 RESID 140 (W): H 7.057 7.057 7.517 -0.460 RESID 141 (V): N 122.879 122.879 119.625 3.254 RESID 141 (V): HA 3.736 3.736 3.743 -0.007 RESID 141 (V): C 177.416 177.416 178.627 -1.211 RESID 141 (V): CA 66.716 66.716 67.644 -0.927 RESID 141 (V): CB 31.432 31.432 31.542 -0.110 RESID 141 (V): H 9.629 9.629 8.846 0.783 RESID 142 (E): N 119.965 119.965 119.269 0.696 RESID 142 (E): HA 3.732 3.732 4.130 -0.398 RESID 142 (E): C 178.800 178.800 178.760 0.040 RESID 142 (E): CA 59.332 59.332 59.346 -0.014 RESID 142 (E): CB 29.560 29.560 29.387 0.173 RESID 142 (E): H 8.551 8.551 8.085 0.466 RESID 143 (Q): N 115.364 115.364 119.120 -3.756 RESID 143 (Q): HA 4.290 4.290 4.198 0.092 RESID 143 (Q): C 177.840 177.840 177.809 0.031 RESID 143 (Q): CA 59.363 59.363 58.113 1.250 RESID 143 (Q): CB 29.362 29.362 28.929 0.433 RESID 143 (Q): H 7.380 7.380 7.887 -0.507 RESID 144 (W): N 126.680 126.680 122.811 3.869 RESID 144 (W): HA 3.334 3.334 3.935 -0.601 RESID 144 (W): C 178.200 178.200 178.476 -0.276 RESID 144 (W): CA 62.960 62.960 60.714 2.246 RESID 144 (W): CB 28.525 28.525 28.238 0.287 RESID 144 (W): H 9.215 9.215 8.700 0.515 RESID 145 (G): N 100.130 100.130 105.508 -5.378 RESID 145 (G): C 177.391 177.391 175.510 1.881 RESID 145 (G): CA 46.760 46.760 47.386 -0.626 RESID 145 (G): H 8.834 8.834 8.623 0.211 RESID 146 (T): N 110.831 110.831 114.327 -3.496 RESID 146 (T): HA 4.319 4.319 4.058 0.261 RESID 146 (T): C 175.574 175.574 175.572 0.002 RESID 146 (T): CA 63.260 63.260 64.351 -1.091 RESID 146 (T): CB 69.660 69.660 68.698 0.963 RESID 146 (T): H 7.594 7.594 7.659 -0.065 RESID 147 (L): N 120.678 120.678 118.752 1.926 RESID 147 (L): HA 4.058 4.058 4.069 -0.011 RESID 147 (L): C 177.176 177.176 177.172 0.004 RESID 147 (L): CA 54.314 54.314 56.170 -1.856 RESID 147 (L): CB 41.228 41.228 40.954 0.274 RESID 147 (L): H 7.458 7.458 7.572 -0.115 RESID 148 (L): N 117.062 117.062 116.639 0.423 RESID 148 (L): HA 3.718 3.718 3.620 0.098 RESID 148 (L): C 175.570 175.570 177.626 -2.056 RESID 148 (L): CA 53.951 53.951 55.477 -1.526 RESID 148 (L): CB 39.600 39.600 41.430 -1.830 RESID 148 (L): H 6.482 6.482 7.080 -0.598 N HA C CA CB H RESID 3 (E): 1.333 -0.208 -0.576 0.820 -0.746 0.109 RESID 4 (I): -4.420 0.273 0.313 -0.257 2.586 -0.413 RESID 5 (G): 4.946 ----- -1.359 0.628 ----- 0.087 RESID 6 (I): 1.117 0.201 -0.451 -0.489 -1.759 -0.003 RESID 7 (F): -0.098 -0.709 -0.413 1.972 1.094 -0.416 RESID 8 (V): ----- 0.110 -0.036 0.817 0.341 ----- RESID 9 (G): -0.427 ----- -1.168 -1.363 ----- 0.368 RESID 12 (Y): ----- 0.200 1.872 -0.113 -2.845 ----- RESID 13 (G): -2.283 ----- 1.594 1.810 ----- 1.095 RESID 17 (L): ----- 0.083 0.793 0.509 -0.003 ----- RESID 18 (V): -0.975 -0.262 0.684 0.381 0.495 0.184 RESID 19 (A): 0.497 -0.171 -1.297 0.001 1.964 -0.204 RESID 20 (E): 0.302 0.019 1.585 0.556 -0.004 0.798 RESID 21 (E): 2.014 -0.048 0.634 0.197 0.282 0.436 RESID 22 (A): -1.748 -0.026 -0.598 -1.028 -0.452 -0.412 RESID 23 (E): -0.550 -0.656 -0.123 0.703 -0.632 0.017 RESID 24 (A): -0.416 -0.071 1.212 0.378 -0.607 -0.480 RESID 25 (I): 1.175 -0.042 0.497 -0.933 0.849 -0.826 RESID 26 (L): -1.059 0.002 0.155 -0.322 -0.233 0.024 RESID 27 (T): 1.560 0.175 2.770 -0.609 0.107 0.276 RESID 28 (A): 3.630 0.053 0.161 0.718 -0.591 0.028 RESID 29 (Q): -1.094 0.013 -0.383 -0.646 -0.315 -0.723 RESID 30 (G): 0.772 ----- 1.283 -0.009 ----- 0.261 RESID 31 (H): 1.929 -0.048 0.720 1.091 -0.034 -0.490 RESID 32 (K): -0.139 0.227 -0.126 0.050 0.891 -0.183 RESID 33 (A): 1.363 0.088 -0.923 -0.736 0.206 0.802 RESID 34 (T): 0.504 -0.212 -1.661 1.060 -0.772 -0.501 RESID 35 (V): 3.955 -0.313 -0.401 0.431 -0.390 0.170 RESID 36 (F): 1.068 -0.171 -0.098 0.933 -0.337 0.056 RESID 37 (E): -0.612 0.045 -0.309 -0.406 0.576 -0.247 RESID 38 (D): -1.462 0.400 -0.509 0.437 0.209 0.840 RESID 39 (P): ----- 0.151 -0.075 -0.675 1.615 ----- RESID 40 (E): -3.711 0.203 -0.228 -0.800 2.277 0.504 RESID 41 (L): -1.922 -0.267 0.764 0.704 -0.100 0.325 RESID 42 (S): -3.815 -0.283 1.229 0.844 -0.665 -0.150 RESID 43 (D): -0.613 -0.322 0.090 1.516 1.371 -0.241 RESID 44 (W): -2.571 -0.121 -0.425 0.878 -0.026 0.117 RESID 45 (L): -6.964 0.108 0.742 -0.640 -0.248 -0.826 RESID 46 (P): ----- 0.155 -0.340 0.588 0.545 ----- RESID 47 (Y): -2.946 -0.568 -0.118 1.857 0.733 0.231 RESID 48 (Q): -1.965 -0.111 -2.069 0.622 1.809 -0.046 RESID 49 (D): 0.534 0.035 0.665 -2.256 -0.849 -0.590 RESID 50 (K): 4.317 0.617 -2.661 -1.545 -0.781 0.881 RESID 51 (Y): 3.405 0.346 -0.331 0.886 1.067 -0.516 RESID 52 (V): -2.524 0.448 -0.298 -1.593 1.176 0.308 RESID 53 (L): -0.946 -0.512 0.501 -0.741 -1.188 0.002 RESID 54 (V): 1.014 -0.222 -0.328 1.268 0.224 -0.410 RESID 55 (V): -0.523 0.054 0.125 -0.586 -0.599 -0.178 RESID 56 (T): -5.244 0.931 -0.251 -1.899 0.037 0.038 RESID 57 (S): ----- 0.111 ----- 0.362 -0.262 -0.878 RESID 58 (T): ----- ----- ----- ----- ----- -0.712 RESID 59 (T): ----- 1.099 ----- -5.244 4.364 1.057 RESID 60 (G): ----- ----- ----- 0.581 ----- ----- RESID 61 (Q): ----- 0.093 0.067 0.086 1.891 ----- RESID 62 (G): 1.354 ----- -1.562 0.430 ----- 0.348 RESID 63 (D): -2.573 0.148 ----- -0.865 0.944 -0.895 RESID 64 (L): ----- 0.395 ----- -1.492 0.507 1.012 RESID 65 (P): ----- -0.117 ----- -0.741 0.005 ----- RESID 66 (D): -1.232 -0.102 ----- 1.170 0.007 -0.223 RESID 67 (S): ----- 0.041 0.135 -0.189 -0.171 ----- RESID 68 (I): -0.412 0.773 -2.191 -0.887 4.231 0.281 RESID 69 (V): 2.826 0.013 -0.591 -0.747 1.432 -1.036 RESID 70 (P): ----- -0.082 2.022 0.507 -0.610 ----- RESID 71 (L): -0.631 -0.149 -1.912 0.243 -0.279 0.288 RESID 72 (F): -0.730 -0.193 -0.911 -0.160 0.870 -0.893 RESID 73 (Q): -0.721 -0.253 -0.677 -0.830 -0.350 0.508 RESID 74 (G): -1.443 ----- -0.274 0.365 ----- -0.199 RESID 75 (I): 0.870 -0.299 1.504 0.392 0.513 0.123 RESID 76 (K): 0.765 -0.453 -0.373 0.403 0.443 0.160 RESID 77 (D): -2.815 -0.069 0.519 0.072 -0.636 0.132 RESID 78 (S): -3.593 0.338 -0.370 -0.511 0.792 0.290 RESID 79 (L): -0.342 0.416 -2.550 -2.406 -3.063 -0.564 RESID 80 (G): 2.010 ----- 0.052 -0.166 ----- -0.671 RESID 81 (F): 1.720 0.092 1.874 0.729 -1.390 0.521 RESID 82 (Q): 2.891 0.257 -0.923 2.378 2.246 2.056 RESID 83 (P): ----- 0.317 1.545 -0.785 -0.501 ----- RESID 84 (N): 2.987 -0.111 -0.262 0.074 -1.273 0.379 RESID 85 (L): 2.548 -0.399 -0.211 0.689 -0.837 -0.444 RESID 86 (R): 5.210 0.068 -0.067 0.843 -0.702 -0.544 RESID 87 (Y): 0.446 0.950 -0.612 -1.069 3.447 0.580 RESID 88 (G): 2.246 ----- 0.963 -0.340 ----- 0.408 RESID 89 (V): 1.446 -0.266 -0.431 1.722 0.309 -0.846 RESID 90 (I): 2.450 0.011 -0.981 0.809 0.547 0.219 RESID 91 (A): -0.861 -0.024 -1.832 -0.734 0.939 0.371 RESID 92 (L): ----- -0.134 0.231 0.635 -2.848 ----- RESID 93 (G): 1.571 ----- 0.159 -0.200 ----- -0.111 RESID 94 (D): -1.803 -0.307 -0.433 1.328 0.763 -0.254 RESID 95 (S): 1.998 -0.421 -0.001 -0.029 -1.277 -0.530 RESID 96 (S): 3.627 -0.080 -0.706 0.356 -0.684 0.710 RESID 97 (Y): 0.625 0.411 0.251 -2.235 0.523 -0.100 RESID 98 (V): -0.548 0.118 -0.195 0.077 -0.253 -0.319 RESID 99 (N): 3.414 0.105 -0.250 -1.006 0.849 -0.328 RESID 100 (F): -0.946 0.140 -2.000 -1.645 0.557 -0.407 RESID 101 (C): ----- -0.089 ----- 2.694 0.569 0.582 RESID 102 (N): ----- -0.124 ----- 0.845 -0.103 0.070 RESID 103 (G): ----- ----- -0.111 0.291 ----- ----- RESID 104 (G): -3.841 ----- -1.622 0.910 ----- -0.557 RESID 105 (K): -1.978 -0.019 0.543 0.261 -0.466 -0.154 RESID 106 (Q): 0.744 -0.003 0.683 0.445 0.520 0.236 RESID 107 (F): 2.022 -0.152 0.670 0.289 0.453 -0.387 RESID 108 (D): -3.363 -0.115 -1.423 1.065 3.258 -0.229 RESID 109 (A): -3.641 -0.006 0.980 0.209 -0.444 0.021 RESID 110 (L): 0.833 0.245 -0.901 -0.040 1.058 -0.183 RESID 111 (L): -0.399 -0.328 0.006 0.822 -2.316 0.337 RESID 112 (Q): 1.357 -0.017 3.195 1.202 0.981 0.373 RESID 113 (E): 7.074 0.025 0.681 1.437 -0.193 0.498 RESID 114 (Q): -0.574 0.294 -2.213 -1.051 -4.831 0.031 RESID 115 (S): -0.589 -0.356 -1.334 1.929 -4.747 0.091 RESID 116 (A): -4.681 0.453 0.804 -0.374 0.560 -0.103 RESID 117 (Q): -0.370 -0.024 -1.531 0.424 -0.266 0.226 RESID 118 (R): 3.485 -0.013 1.413 -0.105 -0.832 -0.117 RESID 119 (V): 9.179 -0.113 0.690 1.097 -0.749 1.173 RESID 120 (G): -0.087 ----- -0.829 -1.507 ----- 0.507 RESID 121 (E): -1.968 -0.010 0.726 -0.845 0.249 0.043 RESID 122 (M): 2.613 -0.589 0.634 2.207 0.570 0.344 RESID 123 (L): 7.519 -0.123 -1.349 0.802 -1.804 0.481 RESID 124 (L): 1.341 0.396 0.211 0.369 -1.273 0.051 RESID 125 (I): -0.789 -0.158 -0.805 -0.789 -0.028 0.241 RESID 126 (D): -1.586 -0.335 0.576 -0.135 -1.315 0.867 RESID 127 (A): 0.278 -0.216 -0.238 -0.288 -0.340 0.524 RESID 128 (S): -0.147 -0.107 -0.441 0.346 -0.281 0.235 RESID 129 (E): 0.566 -0.035 -0.309 -0.480 0.103 -0.401 RESID 130 (N): -1.452 0.067 -1.722 -0.744 -0.216 0.008 RESID 131 (P): ----- -0.064 0.058 -0.066 0.364 ----- RESID 132 (E): -0.146 0.216 -0.961 -0.139 0.254 -0.377 RESID 133 (P): ----- -0.227 -0.777 0.335 0.169 ----- RESID 134 (E): 5.022 1.022 -0.366 -1.637 -2.008 1.907 RESID 135 (T): 1.202 0.012 0.622 -0.263 0.469 -0.040 RESID 136 (E): -2.654 0.181 -0.197 -1.748 1.751 -0.067 RESID 137 (S): 0.786 -0.179 -0.955 0.439 -1.700 0.593 RESID 138 (N): 2.163 -0.146 0.326 -0.369 -2.877 0.002 RESID 139 (P): ----- 0.128 1.718 0.353 -0.779 ----- RESID 140 (W): -1.879 -0.065 1.268 0.420 1.278 -0.460 RESID 141 (V): 3.254 -0.007 -1.211 -0.927 -0.110 0.783 RESID 142 (E): 0.696 -0.398 0.040 -0.014 0.173 0.466 RESID 143 (Q): -3.756 0.092 0.031 1.250 0.433 -0.507 RESID 144 (W): 3.869 -0.601 -0.276 2.246 0.287 0.515 RESID 145 (G): -5.378 ----- 1.881 -0.626 ----- 0.211 RESID 146 (T): -3.496 0.261 0.002 -1.091 0.963 -0.065 RESID 147 (L): 1.926 -0.011 0.004 -1.856 0.274 -0.115 RESID 148 (L): 0.423 0.098 -2.056 -1.526 -1.830 -0.598 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 119 Average Difference: -0.188 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 154 Average Difference: -0.029 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 132 Average Difference: 0.123 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 141 Average Difference: -0.021 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 127 Average Difference: -0.016 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 125 Average Difference: -0.053 +/- 0.533 ppm