For BMRB entry 18387: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.274 -0.282 RESID 2 (S): CA 57.555 57.555 59.593 -2.038 RESID 2 (S): CB 64.977 64.977 63.544 1.433 RESID 3 (L): HA 4.439 4.439 4.546 -0.107 RESID 3 (L): C 176.631 176.631 175.432 1.199 RESID 3 (L): CA 54.564 54.564 54.389 0.175 RESID 3 (L): CB 42.724 42.724 43.015 -0.291 RESID 4 (A): N 125.483 125.483 123.525 1.958 RESID 4 (A): HA 4.379 4.379 4.682 -0.303 RESID 4 (A): C 179.642 179.642 176.751 2.891 RESID 4 (A): CA 51.735 51.735 50.646 1.089 RESID 4 (A): CB 19.752 19.752 21.343 -1.591 RESID 4 (A): H 8.483 8.483 8.045 0.438 RESID 5 (T): HA 3.845 3.845 4.541 -0.696 RESID 5 (T): C 175.487 175.487 176.176 -0.689 RESID 5 (T): CA 64.531 64.531 62.484 2.047 RESID 5 (T): CB 68.108 68.108 68.137 -0.029 RESID 6 (G): N 114.298 114.298 115.929 -1.631 RESID 6 (G): C 174.324 174.324 174.023 0.301 RESID 6 (G): CA 44.835 44.835 44.738 0.097 RESID 6 (G): H 9.511 9.511 9.052 0.459 RESID 7 (S): N 115.270 115.270 117.206 -1.936 RESID 7 (S): HA 4.500 4.500 4.603 -0.103 RESID 7 (S): C 173.315 173.315 174.465 -1.150 RESID 7 (S): CA 58.915 58.915 58.593 0.323 RESID 7 (S): CB 64.308 64.308 64.252 0.056 RESID 7 (S): H 7.736 7.736 8.076 -0.340 RESID 8 (V): N 123.708 123.708 124.900 -1.192 RESID 8 (V): HA 3.832 3.832 4.239 -0.407 RESID 8 (V): C 176.673 176.673 175.971 0.702 RESID 8 (V): CA 63.673 63.673 62.193 1.480 RESID 8 (V): CB 32.222 32.222 31.642 0.580 RESID 8 (V): H 8.632 8.632 8.439 0.193 RESID 9 (A): N 133.040 133.040 131.568 1.472 RESID 9 (A): HA 4.263 4.263 4.757 -0.494 RESID 9 (A): C 175.404 175.404 174.989 0.415 RESID 9 (A): CA 50.955 50.955 49.786 1.169 RESID 9 (A): CB 18.030 18.030 19.229 -1.199 RESID 9 (A): H 8.448 8.448 8.871 -0.423 RESID 10 (P): HA 4.331 4.331 4.351 -0.020 RESID 10 (P): C 175.071 175.071 175.900 -0.829 RESID 10 (P): CA 62.641 62.641 62.370 0.271 RESID 10 (P): CB 32.324 32.324 32.234 0.090 RESID 11 (A): N 124.172 124.172 122.860 1.312 RESID 11 (A): HA 4.244 4.244 4.446 -0.202 RESID 11 (A): C 177.688 177.688 177.466 0.222 RESID 11 (A): CA 53.621 53.621 51.581 2.040 RESID 11 (A): CB 19.327 19.327 19.965 -0.638 RESID 11 (A): H 8.221 8.221 8.197 0.024 RESID 12 (I): N 117.815 117.815 123.488 -5.673 RESID 12 (I): HA 4.328 4.328 4.282 0.046 RESID 12 (I): C 175.013 175.013 175.408 -0.395 RESID 12 (I): CA 62.166 62.166 60.948 1.218 RESID 12 (I): CB 44.290 44.290 39.904 4.386 RESID 12 (I): H 7.693 7.693 8.476 -0.783 RESID 13 (T): N 121.186 121.186 123.222 -2.036 RESID 13 (T): HA 4.840 4.840 4.835 0.005 RESID 13 (T): C 172.625 172.625 173.822 -1.197 RESID 13 (T): CA 62.297 62.297 61.974 0.323 RESID 13 (T): CB 71.585 71.585 69.013 2.571 RESID 13 (T): H 8.363 8.363 8.898 -0.535 RESID 14 (G): N 110.785 110.785 112.656 -1.871 RESID 14 (G): C 170.040 170.040 172.225 -2.185 RESID 14 (G): CA 44.390 44.390 43.185 1.205 RESID 14 (G): H 7.993 7.993 9.228 -1.235 RESID 15 (I): N 119.088 119.088 124.312 -5.224 RESID 15 (I): HA 5.125 5.125 5.066 0.059 RESID 15 (I): C 176.359 176.359 176.352 0.007 RESID 15 (I): CA 58.614 58.614 61.091 -2.477 RESID 15 (I): CB 38.639 38.639 38.904 -0.265 RESID 15 (I): H 7.973 7.973 8.907 -0.934 RESID 16 (D): N 126.633 126.633 127.172 -0.539 RESID 16 (D): HA 5.849 5.849 4.996 0.853 RESID 16 (D): C 179.190 179.190 177.455 1.735 RESID 16 (D): CA 52.880 52.880 53.239 -0.358 RESID 16 (D): CB 42.275 42.275 42.790 -0.515 RESID 16 (D): H 9.335 9.335 8.852 0.483 RESID 17 (L): N 116.648 116.648 118.149 -1.501 RESID 17 (L): HA 4.174 4.174 4.171 0.003 RESID 17 (L): C 178.432 178.432 179.107 -0.675 RESID 17 (L): CA 57.981 57.981 57.648 0.333 RESID 17 (L): CB 42.986 42.986 41.781 1.205 RESID 17 (L): H 8.071 8.071 8.791 -0.720 RESID 18 (K): N 117.401 117.401 118.243 -0.842 RESID 18 (K): HA 4.509 4.509 4.219 0.290 RESID 18 (K): C 176.793 176.793 177.498 -0.705 RESID 18 (K): CA 55.435 55.435 57.928 -2.493 RESID 18 (K): CB 33.063 33.063 33.400 -0.337 RESID 18 (K): H 8.207 8.207 8.817 -0.610 RESID 19 (G): N 108.061 108.061 106.359 1.702 RESID 19 (G): C 174.649 174.649 173.842 0.807 RESID 19 (G): CA 45.597 45.597 44.501 1.097 RESID 19 (G): H 8.099 8.099 8.469 -0.370 RESID 20 (N): N 121.012 121.012 120.206 0.806 RESID 20 (N): HA 4.905 4.905 4.979 -0.074 RESID 20 (N): C 174.827 174.827 174.699 0.128 RESID 20 (N): CA 52.467 52.467 52.611 -0.144 RESID 20 (N): CB 39.676 39.676 40.895 -1.219 RESID 20 (N): H 8.945 8.945 9.369 -0.424 RESID 21 (S): N 117.285 117.285 117.554 -0.269 RESID 21 (S): HA 5.000 5.000 4.671 0.329 RESID 21 (S): C 174.911 174.911 174.427 0.484 RESID 21 (S): CA 58.730 58.730 58.504 0.226 RESID 21 (S): CB 63.162 63.162 62.863 0.299 RESID 21 (S): H 8.740 8.740 8.688 0.052 RESID 22 (V): N 128.665 128.665 127.931 0.734 RESID 22 (V): HA 4.380 4.380 4.312 0.068 RESID 22 (V): C 176.276 176.276 175.344 0.932 RESID 22 (V): CA 62.953 62.953 61.700 1.253 RESID 22 (V): CB 35.582 35.582 33.680 1.902 RESID 22 (V): H 9.125 9.125 9.108 0.017 RESID 23 (S): N 127.457 127.457 120.546 6.911 RESID 23 (S): HA 5.878 5.878 5.865 0.013 RESID 23 (S): C 174.436 174.436 175.587 -1.151 RESID 23 (S): CA 57.101 57.101 56.416 0.685 RESID 23 (S): CB 66.078 66.078 65.129 0.949 RESID 23 (S): H 8.971 8.971 9.563 -0.592 RESID 24 (L): N 126.734 126.734 123.210 3.524 RESID 24 (L): HA 3.467 3.467 3.839 -0.372 RESID 24 (L): C 179.852 179.852 177.460 2.392 RESID 24 (L): CA 58.203 58.203 57.337 0.866 RESID 24 (L): CB 41.978 41.978 42.045 -0.067 RESID 24 (L): H 8.450 8.450 8.319 0.131 RESID 25 (N): N 115.642 115.642 114.340 1.302 RESID 25 (N): HA 4.242 4.242 4.408 -0.166 RESID 25 (N): C 176.246 176.246 176.084 0.162 RESID 25 (N): CA 55.370 55.370 55.388 -0.018 RESID 25 (N): CB 38.771 38.771 37.423 1.348 RESID 25 (N): H 8.505 8.505 8.688 -0.183 RESID 26 (D): N 119.722 119.722 121.001 -1.279 RESID 26 (D): HA 4.205 4.205 4.316 -0.111 RESID 26 (D): C 176.708 176.708 176.287 0.421 RESID 26 (D): CA 56.525 56.525 55.898 0.627 RESID 26 (D): CB 39.280 39.280 40.334 -1.054 RESID 26 (D): H 7.731 7.731 7.454 0.277 RESID 27 (F): N 116.827 116.827 116.576 0.251 RESID 27 (F): HA 4.480 4.480 4.594 -0.114 RESID 27 (F): C 174.227 174.227 175.257 -1.030 RESID 27 (F): CA 57.071 57.071 56.414 0.657 RESID 27 (F): CB 39.719 39.719 38.917 0.802 RESID 27 (F): H 7.390 7.390 7.318 0.072 RESID 28 (K): N 120.357 120.357 123.176 -2.819 RESID 28 (K): HA 4.387 4.387 4.247 0.140 RESID 28 (K): C 177.845 177.845 176.201 1.644 RESID 28 (K): CA 58.002 58.002 56.555 1.447 RESID 28 (K): CB 32.544 32.544 30.495 2.049 RESID 28 (K): H 6.883 6.883 7.525 -0.642 RESID 29 (G): N 112.653 112.653 108.036 4.617 RESID 29 (G): C 173.799 173.799 173.731 0.068 RESID 29 (G): CA 44.988 44.988 45.136 -0.148 RESID 29 (G): H 8.930 8.930 8.348 0.582 RESID 30 (K): N 120.516 120.516 118.043 2.473 RESID 30 (K): HA 4.635 4.635 4.584 0.051 RESID 30 (K): C 176.505 176.505 174.606 1.899 RESID 30 (K): CA 55.180 55.180 54.955 0.225 RESID 30 (K): CB 34.857 34.857 36.549 -1.692 RESID 30 (K): H 8.098 8.098 7.336 0.762 RESID 31 (Y): N 117.383 117.383 119.742 -2.359 RESID 31 (Y): HA 4.654 4.654 4.638 0.016 RESID 31 (Y): C 175.551 175.551 175.818 -0.267 RESID 31 (Y): CA 60.165 60.165 59.210 0.955 RESID 31 (Y): CB 41.193 41.193 38.535 2.658 RESID 31 (Y): H 8.263 8.263 8.879 -0.616 RESID 32 (V): N 120.900 120.900 126.118 -5.218 RESID 32 (V): HA 4.439 4.439 4.616 -0.177 RESID 32 (V): C 175.975 175.975 174.985 0.990 RESID 32 (V): CA 59.706 59.706 61.467 -1.761 RESID 32 (V): CB 35.507 35.507 32.346 3.161 RESID 32 (V): H 9.244 9.244 9.213 0.031 RESID 33 (L): N 130.058 130.058 130.540 -0.482 RESID 33 (L): HA 5.173 5.173 4.943 0.230 RESID 33 (L): C 174.693 174.693 175.300 -0.607 RESID 33 (L): CA 53.348 53.348 53.268 0.080 RESID 33 (L): CB 44.321 44.321 42.302 2.019 RESID 33 (L): H 8.161 8.161 8.606 -0.445 RESID 34 (V): N 129.232 129.232 128.958 0.274 RESID 34 (V): HA 4.982 4.982 4.485 0.497 RESID 34 (V): C 174.285 174.285 174.706 -0.421 RESID 34 (V): CA 61.506 61.506 61.152 0.354 RESID 34 (V): CB 32.378 32.378 31.212 1.166 RESID 34 (V): H 9.296 9.296 8.634 0.662 RESID 35 (D): N 123.675 123.675 128.648 -4.973 RESID 35 (D): HA 5.349 5.349 4.983 0.366 RESID 35 (D): C 174.258 174.258 174.789 -0.531 RESID 35 (D): CA 51.054 51.054 52.301 -1.247 RESID 35 (D): CB 40.462 40.462 43.597 -3.135 RESID 35 (D): H 8.015 8.015 8.377 -0.362 RESID 36 (F): N 126.959 126.959 126.011 0.948 RESID 36 (F): HA 5.935 5.935 5.350 0.585 RESID 36 (F): C 175.432 175.432 175.556 -0.124 RESID 36 (F): CA 58.095 58.095 57.822 0.273 RESID 36 (F): CB 40.030 40.030 40.154 -0.124 RESID 36 (F): H 9.171 9.171 8.616 0.555 RESID 37 (W): N 120.839 120.839 123.513 -2.674 RESID 37 (W): HA 5.757 5.757 5.170 0.587 RESID 37 (W): C 172.412 172.412 173.532 -1.120 RESID 37 (W): CA 55.909 55.909 55.605 0.304 RESID 37 (W): CB 32.680 32.680 32.889 -0.209 RESID 37 (W): H 9.280 9.280 9.175 0.105 RESID 38 (F): N 109.215 109.215 111.752 -2.537 RESID 38 (F): HA 3.933 3.933 4.663 -0.730 RESID 38 (F): C 176.141 176.141 175.026 1.115 RESID 38 (F): CA 57.011 57.011 56.626 0.385 RESID 38 (F): CB 39.619 39.619 41.084 -1.465 RESID 38 (F): H 7.062 7.062 7.944 -0.882 RESID 39 (A): N 125.193 125.193 123.667 1.526 RESID 39 (A): HA 4.065 4.065 4.300 -0.235 RESID 39 (A): C 179.349 179.349 178.461 0.888 RESID 39 (A): CA 56.064 56.064 54.808 1.256 RESID 39 (A): CB 19.897 19.897 18.908 0.989 RESID 39 (A): H 10.355 10.355 8.698 1.657 RESID 40 (G): N 103.437 103.437 104.244 -0.807 RESID 40 (G): C 172.732 172.732 174.143 -1.411 RESID 40 (G): CA 44.936 44.936 44.763 0.173 RESID 40 (G): H 8.583 8.583 8.201 0.382 RESID 41 (C): N 124.859 124.859 121.095 3.764 RESID 41 (C): HA 4.404 4.404 4.306 0.098 RESID 41 (C): C 176.620 176.620 175.509 1.111 RESID 41 (C): CA 58.375 58.375 58.171 0.204 RESID 41 (C): CB 28.376 28.376 28.016 0.360 RESID 41 (C): H 6.946 6.946 7.518 -0.572 RESID 42 (S): HA 4.040 4.040 4.374 -0.334 RESID 42 (S): CA 61.552 61.552 61.485 0.067 RESID 42 (S): CB 62.675 62.675 63.068 -0.393 RESID 43 (W): N 129.748 129.748 121.160 8.588 RESID 43 (W): HA 4.549 4.549 4.614 -0.065 RESID 43 (W): C 180.400 180.400 177.245 3.155 RESID 43 (W): CA 60.249 60.249 58.624 1.625 RESID 43 (W): CB 29.592 29.592 30.322 -0.730 RESID 44 (C): N 124.462 124.462 116.772 7.690 RESID 44 (C): HA 4.251 4.251 4.046 0.205 RESID 44 (C): C 178.643 178.643 176.675 1.968 RESID 44 (C): CA 64.849 64.849 63.654 1.195 RESID 44 (C): CB 29.422 29.422 27.173 2.249 RESID 44 (C): H 9.591 9.591 7.925 1.666 RESID 45 (R): N 117.248 117.248 116.821 0.427 RESID 45 (R): HA 4.176 4.176 4.350 -0.174 RESID 45 (R): C 180.302 180.302 177.347 2.955 RESID 45 (R): CA 56.943 56.943 57.795 -0.852 RESID 45 (R): CB 27.631 27.631 29.605 -1.974 RESID 45 (R): H 7.955 7.955 7.902 0.053 RESID 46 (K): N 120.318 120.318 118.335 1.983 RESID 46 (K): HA 4.272 4.272 4.105 0.167 RESID 46 (K): C 177.755 177.755 177.457 0.298 RESID 46 (K): CA 58.769 58.769 57.656 1.113 RESID 46 (K): CB 33.157 33.157 32.410 0.748 RESID 46 (K): H 8.129 8.129 7.604 0.525 RESID 47 (E): N 114.278 114.278 117.144 -2.866 RESID 47 (E): HA 4.891 4.891 4.688 0.203 RESID 47 (E): C 178.701 178.701 177.940 0.761 RESID 47 (E): CA 56.554 56.554 57.091 -0.537 RESID 47 (E): CB 29.766 29.766 29.809 -0.043 RESID 47 (E): H 7.386 7.386 7.377 0.009 RESID 48 (T): N 115.665 115.665 117.676 -2.011 RESID 48 (T): HA 4.048 4.048 4.083 -0.035 RESID 48 (T): C 172.392 172.392 174.316 -1.924 RESID 48 (T): CA 69.426 69.426 69.322 0.104 RESID 48 (T): CB 66.906 66.906 66.338 0.568 RESID 48 (T): H 7.810 7.810 7.645 0.165 RESID 49 (P): HA 4.289 4.289 4.124 0.165 RESID 49 (P): C 179.828 179.828 178.380 1.448 RESID 49 (P): CA 66.599 66.599 66.340 0.259 RESID 49 (P): CB 31.034 31.034 31.047 -0.013 RESID 50 (Y): N 116.950 116.950 116.270 0.680 RESID 50 (Y): HA 4.138 4.138 4.301 -0.163 RESID 50 (Y): C 179.488 179.488 178.821 0.667 RESID 50 (Y): CA 61.135 61.135 61.033 0.102 RESID 50 (Y): CB 38.301 38.301 37.519 0.782 RESID 50 (Y): H 7.071 7.071 7.035 0.036 RESID 51 (L): N 123.989 123.989 119.613 4.376 RESID 51 (L): HA 3.670 3.670 3.800 -0.130 RESID 51 (L): C 178.072 178.072 178.961 -0.889 RESID 51 (L): CA 58.676 58.676 57.665 1.011 RESID 51 (L): CB 42.617 42.617 41.139 1.478 RESID 51 (L): H 8.243 8.243 8.107 0.136 RESID 52 (L): N 119.857 119.857 120.625 -0.768 RESID 52 (L): HA 4.327 4.327 4.373 -0.046 RESID 52 (L): C 178.704 178.704 178.359 0.345 RESID 52 (L): CA 58.575 58.575 58.657 -0.082 RESID 52 (L): CB 42.738 42.738 41.799 0.939 RESID 52 (L): H 9.085 9.085 8.526 0.559 RESID 53 (K): N 118.658 118.658 118.637 0.021 RESID 53 (K): HA 4.109 4.109 4.012 0.097 RESID 53 (K): C 179.786 179.786 179.054 0.732 RESID 53 (K): CA 59.721 59.721 59.868 -0.147 RESID 53 (K): CB 33.159 33.159 32.330 0.829 RESID 53 (K): H 7.807 7.807 8.073 -0.266 RESID 54 (T): N 116.869 116.869 116.432 0.437 RESID 54 (T): HA 3.965 3.965 4.457 -0.492 RESID 54 (T): C 175.328 175.328 176.817 -1.489 RESID 54 (T): CA 67.683 67.683 67.080 0.603 RESID 54 (T): CB 68.452 68.452 68.838 -0.386 RESID 54 (T): H 7.771 7.771 8.226 -0.455 RESID 55 (Y): N 122.202 122.202 122.943 -0.741 RESID 55 (Y): HA 4.272 4.272 4.272 -0.000 RESID 55 (Y): C 176.809 176.809 177.527 -0.718 RESID 55 (Y): CA 62.737 62.737 62.108 0.629 RESID 55 (Y): CB 39.280 39.280 38.465 0.815 RESID 55 (Y): H 9.145 9.145 8.782 0.363 RESID 56 (N): N 113.858 113.858 116.558 -2.700 RESID 56 (N): HA 4.263 4.263 4.371 -0.108 RESID 56 (N): C 177.427 177.427 176.787 0.640 RESID 56 (N): CA 55.930 55.930 56.312 -0.382 RESID 56 (N): CB 37.954 37.954 38.686 -0.732 RESID 56 (N): H 8.850 8.850 8.112 0.738 RESID 57 (A): N 118.829 118.829 120.520 -1.691 RESID 57 (A): HA 4.064 4.064 4.200 -0.136 RESID 57 (A): C 180.445 180.445 177.970 2.475 RESID 57 (A): CA 54.351 54.351 53.888 0.463 RESID 57 (A): CB 19.194 19.194 19.109 0.085 RESID 57 (A): H 7.436 7.436 7.520 -0.084 RESID 58 (F): N 112.082 112.082 115.986 -3.904 RESID 58 (F): HA 4.921 4.921 4.588 0.333 RESID 58 (F): C 176.999 176.999 176.788 0.211 RESID 58 (F): CA 58.067 58.067 58.663 -0.596 RESID 58 (F): CB 40.490 40.490 39.942 0.548 RESID 58 (F): H 7.480 7.480 7.889 -0.409 RESID 59 (K): N 120.666 120.666 121.381 -0.715 RESID 59 (K): HA 4.803 4.803 4.308 0.495 RESID 59 (K): C 177.157 177.157 177.977 -0.820 RESID 59 (K): CA 59.081 59.081 59.753 -0.672 RESID 59 (K): CB 30.568 30.568 31.582 -1.014 RESID 59 (K): H 8.411 8.411 8.118 0.293 RESID 60 (D): N 118.908 118.908 118.583 0.325 RESID 60 (D): HA 5.125 5.125 4.563 0.562 RESID 60 (D): C 176.889 176.889 178.047 -1.158 RESID 60 (D): CA 54.649 54.649 56.633 -1.984 RESID 60 (D): CB 40.712 40.712 40.459 0.253 RESID 60 (D): H 8.574 8.574 8.586 -0.012 RESID 61 (K): N 121.021 121.021 118.867 2.154 RESID 61 (K): HA 4.714 4.714 4.205 0.509 RESID 61 (K): C 175.968 175.968 177.740 -1.772 RESID 61 (K): CA 55.137 55.137 57.606 -2.469 RESID 61 (K): CB 33.078 33.078 33.118 -0.040 RESID 61 (K): H 8.278 8.278 8.092 0.186 RESID 62 (G): C 173.837 173.837 172.627 1.210 RESID 62 (G): CA 47.050 47.050 45.152 1.898 RESID 63 (F): N 120.476 120.476 120.813 -0.337 RESID 63 (F): HA 6.033 6.033 5.685 0.348 RESID 63 (F): C 173.613 173.613 172.765 0.848 RESID 63 (F): CA 55.850 55.850 56.373 -0.523 RESID 63 (F): CB 42.675 42.675 43.084 -0.409 RESID 63 (F): H 7.413 7.413 8.035 -0.622 RESID 64 (T): N 119.903 119.903 120.237 -0.334 RESID 64 (T): HA 4.097 4.097 4.690 -0.593 RESID 64 (T): C 170.397 170.397 172.339 -1.942 RESID 64 (T): CA 60.261 60.261 61.781 -1.520 RESID 64 (T): CB 69.507 69.507 72.234 -2.727 RESID 64 (T): H 7.665 7.665 8.542 -0.877 RESID 65 (I): N 117.277 117.277 126.737 -9.460 RESID 65 (I): HA 4.476 4.476 4.139 0.337 RESID 65 (I): C 173.056 173.056 173.882 -0.826 RESID 65 (I): CA 59.708 59.708 61.236 -1.528 RESID 65 (I): CB 39.845 39.845 38.400 1.445 RESID 65 (I): H 7.321 7.321 9.199 -1.878 RESID 66 (Y): N 131.968 131.968 130.317 1.651 RESID 66 (Y): HA 5.247 5.247 5.002 0.245 RESID 66 (Y): C 174.074 174.074 175.001 -0.927 RESID 66 (Y): CA 54.965 54.965 55.951 -0.986 RESID 66 (Y): CB 41.117 41.117 39.257 1.860 RESID 66 (Y): H 9.038 9.038 9.010 0.028 RESID 67 (G): N 114.364 114.364 115.888 -1.524 RESID 67 (G): C 172.461 172.461 172.798 -0.337 RESID 67 (G): CA 45.000 45.000 44.398 0.602 RESID 67 (G): H 9.188 9.188 9.144 0.044 RESID 68 (V): N 126.938 126.938 121.039 5.899 RESID 68 (V): HA 4.136 4.136 4.833 -0.697 RESID 68 (V): C 173.822 173.822 174.037 -0.215 RESID 68 (V): CA 61.498 61.498 60.011 1.487 RESID 68 (V): CB 33.558 33.558 32.307 1.251 RESID 68 (V): H 9.309 9.309 9.072 0.237 RESID 69 (S): N 118.813 118.813 121.230 -2.417 RESID 69 (S): HA 5.527 5.527 5.362 0.165 RESID 69 (S): C 175.753 175.753 172.922 2.831 RESID 69 (S): CA 54.407 54.407 56.271 -1.864 RESID 69 (S): CB 63.630 63.630 65.731 -2.101 RESID 69 (S): H 8.124 8.124 8.793 -0.669 RESID 70 (T): N 113.861 113.861 121.210 -7.349 RESID 70 (T): HA 4.381 4.381 4.375 0.006 RESID 70 (T): C 175.001 175.001 173.101 1.900 RESID 70 (T): CA 60.259 60.259 60.715 -0.456 RESID 70 (T): CB 67.291 67.291 68.532 -1.241 RESID 70 (T): H 7.656 7.656 8.506 -0.850 RESID 71 (D): N 125.133 125.133 122.143 2.990 RESID 71 (D): HA 4.070 4.070 4.474 -0.404 RESID 71 (D): C 175.685 175.685 177.683 -1.998 RESID 71 (D): CA 57.612 57.612 54.499 3.113 RESID 71 (D): CB 42.369 42.369 42.349 0.020 RESID 71 (D): H 8.931 8.931 7.931 1.000 RESID 72 (R): N 118.814 118.814 119.061 -0.247 RESID 72 (R): HA 4.195 4.195 4.109 0.086 RESID 72 (R): C 177.300 177.300 176.789 0.511 RESID 72 (R): CA 56.809 56.809 57.996 -1.187 RESID 72 (R): CB 31.111 31.111 30.014 1.097 RESID 72 (R): H 8.057 8.057 8.542 -0.485 RESID 73 (R): N 118.174 118.174 116.920 1.254 RESID 73 (R): HA 4.754 4.754 4.646 0.108 RESID 73 (R): C 176.503 176.503 176.116 0.387 RESID 73 (R): CA 54.536 54.536 54.438 0.098 RESID 73 (R): CB 31.028 31.028 33.381 -2.353 RESID 73 (R): H 8.639 8.639 7.427 1.212 RESID 74 (E): N 127.609 127.609 122.577 5.032 RESID 74 (E): HA 4.079 4.079 4.250 -0.171 RESID 74 (E): C 178.107 178.107 178.123 -0.016 RESID 74 (E): CA 59.785 59.785 59.820 -0.035 RESID 74 (E): CB 30.098 30.098 29.927 0.171 RESID 74 (E): H 9.129 9.129 8.890 0.239 RESID 75 (E): N 117.874 117.874 119.586 -1.712 RESID 75 (E): HA 4.100 4.100 4.111 -0.011 RESID 75 (E): C 178.993 178.993 178.711 0.282 RESID 75 (E): CA 60.127 60.127 60.010 0.117 RESID 75 (E): CB 29.291 29.291 28.955 0.336 RESID 75 (E): H 9.745 9.745 8.883 0.862 RESID 76 (D): N 119.182 119.182 119.194 -0.012 RESID 76 (D): HA 4.366 4.366 4.530 -0.164 RESID 76 (D): C 178.107 178.107 178.040 0.067 RESID 76 (D): CA 56.973 56.973 57.759 -0.786 RESID 76 (D): CB 40.520 40.520 40.589 -0.069 RESID 76 (D): H 7.004 7.004 8.502 -1.498 RESID 77 (W): N 123.008 123.008 123.525 -0.517 RESID 77 (W): HA 4.149 4.149 4.221 -0.072 RESID 77 (W): C 176.236 176.236 177.737 -1.501 RESID 77 (W): CA 60.483 60.483 61.283 -0.800 RESID 77 (W): CB 28.535 28.535 29.204 -0.669 RESID 77 (W): H 7.112 7.112 7.971 -0.859 RESID 78 (K): N 115.727 115.727 118.529 -2.802 RESID 78 (K): HA 3.245 3.245 3.421 -0.176 RESID 78 (K): C 179.426 179.426 178.801 0.625 RESID 78 (K): CA 60.432 60.432 59.333 1.099 RESID 78 (K): CB 32.745 32.745 31.830 0.915 RESID 78 (K): H 8.431 8.431 8.488 -0.057 RESID 79 (K): N 118.321 118.321 119.648 -1.327 RESID 79 (K): HA 4.020 4.020 3.940 0.080 RESID 79 (K): C 178.239 178.239 178.553 -0.314 RESID 79 (K): CA 59.067 59.067 59.412 -0.345 RESID 79 (K): CB 32.463 32.463 32.495 -0.032 RESID 79 (K): H 7.690 7.690 8.052 -0.362 RESID 80 (A): N 120.679 120.679 122.062 -1.383 RESID 80 (A): HA 4.155 4.155 4.350 -0.195 RESID 80 (A): C 178.811 178.811 179.933 -1.122 RESID 80 (A): CA 55.087 55.087 54.971 0.116 RESID 80 (A): CB 18.758 18.758 18.478 0.280 RESID 80 (A): H 7.560 7.560 8.211 -0.651 RESID 81 (I): N 118.019 118.019 118.964 -0.945 RESID 81 (I): HA 3.402 3.402 3.589 -0.187 RESID 81 (I): C 178.113 178.113 178.347 -0.234 RESID 81 (I): CA 64.520 64.520 64.483 0.037 RESID 81 (I): CB 38.204 38.204 37.583 0.621 RESID 81 (I): H 7.514 7.514 7.870 -0.356 RESID 82 (E): N 117.252 117.252 119.948 -2.696 RESID 82 (E): HA 4.094 4.094 3.970 0.124 RESID 82 (E): C 179.558 179.558 178.230 1.328 RESID 82 (E): CA 58.580 58.580 58.708 -0.128 RESID 82 (E): CB 29.383 29.383 29.334 0.049 RESID 82 (E): H 7.401 7.401 7.584 -0.183 RESID 83 (E): N 119.340 119.340 119.136 0.204 RESID 83 (E): HA 3.898 3.898 4.018 -0.120 RESID 83 (E): C 178.740 178.740 178.569 0.171 RESID 83 (E): CA 58.999 58.999 58.682 0.317 RESID 83 (E): CB 29.920 29.920 29.972 -0.052 RESID 83 (E): H 8.191 8.191 8.061 0.130 RESID 84 (D): N 118.449 118.449 115.624 2.825 RESID 84 (D): HA 4.274 4.274 4.403 -0.129 RESID 84 (D): C 175.597 175.597 175.824 -0.227 RESID 84 (D): CA 55.047 55.047 55.559 -0.512 RESID 84 (D): CB 39.896 39.896 41.168 -1.272 RESID 84 (D): H 8.252 8.252 8.175 0.077 RESID 85 (K): N 116.410 116.410 115.721 0.689 RESID 85 (K): HA 3.173 3.173 3.426 -0.253 RESID 85 (K): C 176.856 176.856 175.049 1.807 RESID 85 (K): CA 55.973 55.973 56.297 -0.325 RESID 85 (K): CB 28.868 28.868 29.218 -0.350 RESID 85 (K): H 7.890 7.890 7.614 0.276 RESID 86 (S): N 112.295 112.295 113.597 -1.302 RESID 86 (S): HA 3.139 3.139 3.749 -0.610 RESID 86 (S): C 175.805 175.805 173.101 2.704 RESID 86 (S): CA 53.637 53.637 56.968 -3.331 RESID 86 (S): CB 60.736 60.736 61.258 -0.522 RESID 86 (S): H 7.327 7.327 7.160 0.167 RESID 87 (Y): N 120.962 120.962 126.079 -5.117 RESID 87 (Y): HA 4.305 4.305 4.180 0.125 RESID 87 (Y): C 177.064 177.064 174.346 2.718 RESID 87 (Y): CA 57.223 57.223 57.927 -0.704 RESID 87 (Y): CB 36.353 36.353 36.682 -0.329 RESID 87 (Y): H 6.933 6.933 7.583 -0.650 RESID 88 (W): N 118.597 118.597 121.443 -2.846 RESID 88 (W): HA 4.851 4.851 4.338 0.513 RESID 88 (W): C 175.456 175.456 174.545 0.911 RESID 88 (W): CA 56.236 56.236 54.993 1.243 RESID 88 (W): CB 25.727 25.727 29.098 -3.371 RESID 88 (W): H 6.552 6.552 7.306 -0.754 RESID 89 (N): N 118.067 118.067 120.368 -2.301 RESID 89 (N): HA 5.049 5.049 4.735 0.314 RESID 89 (N): C 173.773 173.773 174.745 -0.972 RESID 89 (N): CA 55.456 55.456 53.777 1.679 RESID 89 (N): CB 39.197 39.197 37.312 1.885 RESID 89 (N): H 7.864 7.864 8.393 -0.529 RESID 90 (Q): N 125.392 125.392 121.583 3.809 RESID 90 (Q): HA 5.497 5.497 5.172 0.325 RESID 90 (Q): C 176.491 176.491 175.866 0.625 RESID 90 (Q): CA 55.460 55.460 55.248 0.211 RESID 90 (Q): CB 31.227 31.227 30.293 0.934 RESID 90 (Q): H 7.904 7.904 8.129 -0.225 RESID 91 (V): N 114.434 114.434 118.228 -3.794 RESID 91 (V): HA 5.480 5.480 4.876 0.604 RESID 91 (V): C 174.248 174.248 173.334 0.914 RESID 91 (V): CA 59.006 59.006 59.735 -0.729 RESID 91 (V): CB 36.638 36.638 35.034 1.604 RESID 91 (V): H 9.585 9.585 9.187 0.398 RESID 92 (L): N 126.910 126.910 125.940 0.970 RESID 92 (L): HA 4.069 4.069 4.319 -0.250 RESID 92 (L): C 177.696 177.696 175.910 1.786 RESID 92 (L): CA 52.844 52.844 52.112 0.732 RESID 92 (L): CB 42.947 42.947 42.115 0.832 RESID 92 (L): H 8.941 8.941 8.420 0.521 RESID 93 (L): N 125.673 125.673 129.176 -3.503 RESID 93 (L): HA 4.400 4.400 4.208 0.192 RESID 93 (L): C 177.291 177.291 176.884 0.407 RESID 93 (L): CA 54.951 54.951 54.845 0.106 RESID 93 (L): CB 43.179 43.179 41.382 1.797 RESID 93 (L): H 8.038 8.038 8.938 -0.900 RESID 94 (Q): N 122.206 122.206 125.792 -3.586 RESID 94 (Q): HA 4.237 4.237 4.058 0.179 RESID 94 (Q): C 178.246 178.246 176.336 1.910 RESID 94 (Q): CA 55.775 55.775 56.670 -0.895 RESID 94 (Q): CB 29.255 29.255 29.169 0.086 RESID 94 (Q): H 9.298 9.298 8.149 1.149 RESID 95 (K): N 122.668 122.668 123.228 -0.560 RESID 95 (K): HA 3.966 3.966 4.045 -0.079 RESID 95 (K): C 178.787 178.787 177.899 0.888 RESID 95 (K): CA 60.072 60.072 58.918 1.154 RESID 95 (K): CB 32.465 32.465 32.096 0.369 RESID 95 (K): H 8.645 8.645 8.799 -0.154 RESID 96 (D): N 116.775 116.775 118.666 -1.891 RESID 96 (D): HA 4.580 4.580 4.573 0.007 RESID 96 (D): C 176.220 176.220 177.944 -1.724 RESID 96 (D): CA 56.346 56.346 57.194 -0.848 RESID 96 (D): CB 40.557 40.557 40.375 0.182 RESID 96 (D): H 8.606 8.606 8.235 0.371 RESID 97 (D): N 118.213 118.213 121.201 -2.988 RESID 97 (D): HA 4.927 4.927 4.397 0.530 RESID 97 (D): C 176.954 176.954 178.082 -1.128 RESID 97 (D): CA 55.359 55.359 57.090 -1.731 RESID 97 (D): CB 42.324 42.324 40.742 1.582 RESID 97 (D): H 7.988 7.988 8.205 -0.217 RESID 98 (V): N 118.907 118.907 119.436 -0.529 RESID 98 (V): HA 3.416 3.416 3.545 -0.129 RESID 98 (V): C 176.470 176.470 177.857 -1.387 RESID 98 (V): CA 67.778 67.778 66.860 0.918 RESID 98 (V): CB 32.391 32.391 31.556 0.835 RESID 98 (V): H 7.098 7.098 8.543 -1.445 RESID 99 (K): N 117.909 117.909 118.936 -1.027 RESID 99 (K): HA 3.943 3.943 3.891 0.052 RESID 99 (K): C 178.762 178.762 178.658 0.104 RESID 99 (K): CA 60.145 60.145 59.877 0.268 RESID 99 (K): CB 32.012 32.012 31.886 0.126 RESID 99 (K): H 8.304 8.304 7.411 0.893 RESID 100 (D): N 117.843 117.843 119.544 -1.701 RESID 100 (D): HA 4.478 4.478 4.377 0.101 RESID 100 (D): C 179.694 179.694 178.453 1.241 RESID 100 (D): CA 57.526 57.526 57.130 0.396 RESID 100 (D): CB 40.828 40.828 41.092 -0.264 RESID 100 (D): H 8.024 8.024 7.468 0.556 RESID 101 (V): N 122.202 122.202 120.253 1.949 RESID 101 (V): HA 3.995 3.995 3.678 0.317 RESID 101 (V): C 178.533 178.533 178.407 0.126 RESID 101 (V): CA 67.002 67.002 66.718 0.284 RESID 101 (V): CB 32.037 32.037 31.584 0.453 RESID 101 (V): H 8.205 8.205 8.329 -0.124 RESID 102 (L): N 118.798 118.798 119.318 -0.520 RESID 102 (L): HA 3.780 3.780 3.853 -0.073 RESID 102 (L): C 180.254 180.254 178.853 1.401 RESID 102 (L): CA 58.941 58.941 58.258 0.683 RESID 102 (L): CB 40.439 40.439 41.490 -1.051 RESID 102 (L): H 8.422 8.422 8.416 0.006 RESID 103 (E): N 116.915 116.915 120.164 -3.249 RESID 103 (E): HA 4.135 4.135 3.899 0.236 RESID 103 (E): C 180.910 180.910 179.551 1.359 RESID 103 (E): CA 59.403 59.403 59.431 -0.028 RESID 103 (E): CB 29.731 29.731 29.650 0.081 RESID 103 (E): H 8.262 8.262 7.955 0.307 RESID 104 (S): N 117.866 117.866 116.117 1.749 RESID 104 (S): HA 4.216 4.216 4.133 0.083 RESID 104 (S): C 175.455 175.455 176.291 -0.836 RESID 104 (S): CA 62.019 62.019 61.437 0.582 RESID 104 (S): CB 62.891 62.891 63.090 -0.199 RESID 104 (S): H 8.544 8.544 8.215 0.329 RESID 105 (Y): N 117.278 117.278 118.362 -1.084 RESID 105 (Y): HA 4.272 4.272 4.412 -0.140 RESID 105 (Y): C 174.750 174.750 175.596 -0.846 RESID 105 (Y): CA 59.859 59.859 58.642 1.218 RESID 105 (Y): CB 39.711 39.711 37.921 1.790 RESID 105 (Y): H 7.691 7.691 7.695 -0.004 RESID 106 (C): N 116.897 116.897 118.218 -1.321 RESID 106 (C): HA 3.895 3.895 4.057 -0.162 RESID 106 (C): C 174.056 174.056 173.298 0.758 RESID 106 (C): CA 59.610 59.610 60.125 -0.515 RESID 106 (C): CB 25.032 25.032 25.604 -0.572 RESID 106 (C): H 7.862 7.862 8.245 -0.383 RESID 107 (I): N 118.885 118.885 121.915 -3.030 RESID 107 (I): HA 3.339 3.339 4.017 -0.678 RESID 107 (I): C 176.793 176.793 175.144 1.649 RESID 107 (I): CA 62.745 62.745 60.214 2.531 RESID 107 (I): CB 38.079 38.079 36.417 1.662 RESID 107 (I): H 7.707 7.707 7.976 -0.269 RESID 108 (V): N 123.983 123.983 121.011 2.972 RESID 108 (V): HA 4.274 4.274 4.310 -0.036 RESID 108 (V): C 175.476 175.476 174.942 0.534 RESID 108 (V): CA 61.624 61.624 61.683 -0.059 RESID 108 (V): CB 33.008 33.008 32.597 0.411 RESID 108 (V): H 8.656 8.656 8.272 0.384 RESID 109 (G): N 110.120 110.120 108.103 2.017 RESID 109 (G): C 169.982 169.982 172.221 -2.239 RESID 109 (G): CA 44.603 44.603 45.117 -0.514 RESID 109 (G): H 7.500 7.500 7.371 0.129 RESID 110 (F): N 115.276 115.276 118.162 -2.886 RESID 110 (F): HA 4.774 4.774 5.089 -0.315 RESID 110 (F): C 174.361 174.361 174.289 0.072 RESID 110 (F): CA 55.687 55.687 55.975 -0.288 RESID 110 (F): CB 41.951 41.951 40.570 1.381 RESID 110 (F): H 8.203 8.203 8.309 -0.106 RESID 111 (P): HA 5.359 5.359 5.137 0.222 RESID 111 (P): C 175.691 175.691 175.515 0.176 RESID 111 (P): CA 63.157 63.157 62.681 0.476 RESID 111 (P): CB 35.304 35.304 33.745 1.559 RESID 112 (H): N 123.708 123.708 117.148 6.560 RESID 112 (H): HA 4.963 4.963 4.854 0.109 RESID 112 (H): C 173.649 173.649 173.171 0.478 RESID 112 (H): CA 57.074 57.074 56.264 0.810 RESID 112 (H): CB 32.197 32.197 32.633 -0.436 RESID 112 (H): H 8.952 8.952 8.574 0.378 RESID 113 (I): N 128.596 128.596 126.121 2.475 RESID 113 (I): HA 5.697 5.697 4.984 0.713 RESID 113 (I): C 176.130 176.130 174.059 2.071 RESID 113 (I): CA 60.995 60.995 60.032 0.963 RESID 113 (I): CB 38.055 38.055 40.831 -2.776 RESID 113 (I): H 8.808 8.808 8.524 0.284 RESID 114 (I): N 119.668 119.668 121.223 -1.555 RESID 114 (I): HA 4.973 4.973 4.727 0.246 RESID 114 (I): C 173.186 173.186 173.356 -0.170 RESID 114 (I): CA 58.730 58.730 59.107 -0.377 RESID 114 (I): CB 42.540 42.540 41.872 0.668 RESID 114 (I): H 8.721 8.721 8.672 0.049 RESID 115 (L): N 122.770 122.770 125.694 -2.924 RESID 115 (L): HA 5.275 5.275 4.777 0.498 RESID 115 (L): C 173.601 173.601 174.830 -1.229 RESID 115 (L): CA 53.782 53.782 53.615 0.167 RESID 115 (L): CB 46.134 46.134 43.799 2.335 RESID 115 (L): H 8.665 8.665 8.913 -0.248 RESID 116 (V): N 130.411 130.411 127.285 3.126 RESID 116 (V): HA 4.858 4.858 4.975 -0.117 RESID 116 (V): C 174.565 174.565 175.425 -0.860 RESID 116 (V): CA 60.804 60.804 60.726 0.078 RESID 116 (V): CB 33.915 33.915 33.944 -0.029 RESID 116 (V): H 9.472 9.472 9.091 0.381 RESID 117 (D): N 127.896 127.896 126.364 1.532 RESID 117 (D): HA 4.392 4.392 4.756 -0.364 RESID 117 (D): C 176.567 176.567 176.083 0.484 RESID 117 (D): CA 52.600 52.600 51.651 0.949 RESID 117 (D): CB 40.584 40.584 40.939 -0.355 RESID 117 (D): H 9.429 9.429 8.833 0.596 RESID 118 (P): HA 4.194 4.194 4.310 -0.116 RESID 118 (P): C 177.534 177.534 177.507 0.027 RESID 118 (P): CA 65.165 65.165 64.744 0.421 RESID 118 (P): CB 32.813 32.813 31.567 1.246 RESID 119 (E): N 114.015 114.015 117.140 -3.125 RESID 119 (E): HA 4.339 4.339 4.328 0.011 RESID 119 (E): C 176.722 176.722 176.715 0.007 RESID 119 (E): CA 55.639 55.639 55.762 -0.123 RESID 119 (E): CB 30.577 30.577 29.952 0.625 RESID 119 (E): H 7.733 7.733 8.742 -1.009 RESID 120 (G): N 108.218 108.218 108.549 -0.331 RESID 120 (G): C 174.110 174.110 173.487 0.623 RESID 120 (G): CA 45.396 45.396 45.732 -0.336 RESID 120 (G): H 8.588 8.588 8.326 0.262 RESID 121 (K): N 121.778 121.778 119.097 2.681 RESID 121 (K): HA 4.859 4.859 5.107 -0.248 RESID 121 (K): C 176.458 176.458 175.927 0.531 RESID 121 (K): CA 54.962 54.962 53.977 0.985 RESID 121 (K): CB 33.452 33.452 35.175 -1.723 RESID 121 (K): H 8.600 8.600 8.538 0.062 RESID 122 (I): N 122.058 122.058 125.899 -3.841 RESID 122 (I): HA 4.272 4.272 4.259 0.013 RESID 122 (I): C 177.084 177.084 176.785 0.299 RESID 122 (I): CA 62.819 62.819 62.648 0.171 RESID 122 (I): CB 38.648 38.648 36.437 2.211 RESID 122 (I): H 9.006 9.006 9.140 -0.134 RESID 123 (V): N 120.561 120.561 130.389 -9.828 RESID 123 (V): HA 4.755 4.755 3.861 0.894 RESID 123 (V): C 175.584 175.584 175.761 -0.177 RESID 123 (V): CA 61.151 61.151 65.309 -4.158 RESID 123 (V): CB 33.401 33.401 31.975 1.426 RESID 123 (V): H 9.054 9.054 8.651 0.403 RESID 124 (A): N 121.102 121.102 118.281 2.821 RESID 124 (A): HA 4.657 4.657 4.640 0.017 RESID 124 (A): C 174.832 174.832 174.702 0.130 RESID 124 (A): CA 52.460 52.460 51.526 0.934 RESID 124 (A): CB 22.830 22.830 21.120 1.710 RESID 124 (A): H 7.793 7.793 7.536 0.257 RESID 125 (K): N 117.637 117.637 117.861 -0.224 RESID 125 (K): HA 5.033 5.033 4.671 0.362 RESID 125 (K): C 173.417 173.417 175.555 -2.138 RESID 125 (K): CA 55.141 55.141 55.556 -0.415 RESID 125 (K): CB 36.651 36.651 35.277 1.374 RESID 125 (K): H 8.872 8.872 8.170 0.702 RESID 126 (E): N 115.236 115.236 114.858 0.378 RESID 126 (E): HA 3.998 3.998 3.869 0.129 RESID 126 (E): C 175.998 175.998 176.178 -0.180 RESID 126 (E): CA 56.962 56.962 57.328 -0.366 RESID 126 (E): CB 26.435 26.435 27.668 -1.233 RESID 126 (E): H 7.941 7.941 8.516 -0.575 RESID 127 (L): N 118.584 118.584 119.291 -0.707 RESID 127 (L): HA 4.382 4.382 4.073 0.309 RESID 127 (L): C 176.766 176.766 176.817 -0.051 RESID 127 (L): CA 54.609 54.609 55.733 -1.123 RESID 127 (L): CB 43.963 43.963 42.071 1.892 RESID 127 (L): H 7.300 7.300 7.734 -0.434 RESID 128 (R): N 118.625 118.625 121.967 -3.342 RESID 128 (R): HA 4.475 4.475 4.576 -0.101 RESID 128 (R): C 177.113 177.113 176.882 0.231 RESID 128 (R): CA 53.390 53.390 53.852 -0.463 RESID 128 (R): CB 34.612 34.612 32.813 1.798 RESID 128 (R): H 7.929 7.929 8.099 -0.170 RESID 129 (G): N 114.010 114.010 111.873 2.137 RESID 129 (G): C 175.931 175.931 174.609 1.322 RESID 129 (G): CA 45.461 45.461 45.921 -0.460 RESID 129 (G): H 10.649 10.649 9.426 1.223 RESID 130 (D): N 123.975 123.975 122.882 1.093 RESID 130 (D): HA 4.532 4.532 4.387 0.145 RESID 130 (D): C 177.507 177.507 177.346 0.161 RESID 130 (D): CA 57.372 57.372 55.944 1.428 RESID 130 (D): CB 40.903 40.903 40.496 0.407 RESID 130 (D): H 8.540 8.540 8.100 0.440 RESID 131 (D): N 116.806 116.806 121.316 -4.510 RESID 131 (D): HA 4.570 4.570 4.393 0.177 RESID 131 (D): C 179.038 179.038 178.222 0.816 RESID 131 (D): CA 56.983 56.983 57.276 -0.292 RESID 131 (D): CB 40.934 40.934 40.807 0.127 RESID 131 (D): H 7.907 7.907 8.065 -0.158 RESID 132 (L): N 123.869 123.869 118.436 5.433 RESID 132 (L): HA 3.791 3.791 4.013 -0.222 RESID 132 (L): C 176.343 176.343 178.415 -2.072 RESID 132 (L): CA 59.784 59.784 58.613 1.171 RESID 132 (L): CB 41.768 41.768 40.623 1.145 RESID 132 (L): H 7.542 7.542 7.481 0.061 RESID 133 (Y): N 120.042 120.042 119.799 0.243 RESID 133 (Y): HA 3.996 3.996 4.039 -0.043 RESID 133 (Y): C 177.426 177.426 177.392 0.034 RESID 133 (Y): CA 62.133 62.133 61.983 0.151 RESID 133 (Y): CB 38.576 38.576 38.565 0.011 RESID 133 (Y): H 7.384 7.384 7.419 -0.035 RESID 134 (N): N 114.936 114.936 117.058 -2.122 RESID 134 (N): HA 4.403 4.403 4.551 -0.148 RESID 134 (N): C 178.703 178.703 178.083 0.620 RESID 134 (N): CA 55.809 55.809 56.811 -1.002 RESID 134 (N): CB 38.208 38.208 38.465 -0.258 RESID 134 (N): H 8.399 8.399 8.651 -0.252 RESID 135 (T): N 117.387 117.387 116.928 0.459 RESID 135 (T): HA 3.920 3.920 4.162 -0.242 RESID 135 (T): C 175.323 175.323 176.112 -0.789 RESID 135 (T): CA 67.402 67.402 66.573 0.829 RESID 135 (T): CB 68.111 68.111 68.676 -0.565 RESID 135 (T): H 8.265 8.265 8.617 -0.352 RESID 136 (V): N 121.207 121.207 121.079 0.128 RESID 136 (V): HA 3.015 3.015 3.334 -0.319 RESID 136 (V): C 176.457 176.457 177.546 -1.089 RESID 136 (V): CA 68.272 68.272 66.099 2.173 RESID 136 (V): CB 30.941 30.941 29.808 1.133 RESID 136 (V): H 7.595 7.595 7.380 0.214 RESID 137 (E): N 118.266 118.266 119.938 -1.672 RESID 137 (E): HA 2.682 2.682 4.143 -1.461 RESID 137 (E): C 177.482 177.482 179.278 -1.796 RESID 137 (E): CA 59.930 59.930 59.352 0.578 RESID 137 (E): CB 29.782 29.782 29.345 0.437 RESID 137 (E): H 8.114 8.114 8.214 -0.100 RESID 138 (K): N 116.431 116.431 119.747 -3.316 RESID 138 (K): HA 3.768 3.768 3.886 -0.118 RESID 138 (K): C 179.193 179.193 178.676 0.517 RESID 138 (K): CA 59.040 59.040 59.427 -0.387 RESID 138 (K): CB 32.158 32.158 32.383 -0.224 RESID 138 (K): H 7.133 7.133 8.187 -1.054 RESID 139 (F): N 116.336 116.336 116.709 -0.373 RESID 139 (F): HA 4.010 4.010 4.243 -0.233 RESID 139 (F): C 177.855 177.855 178.292 -0.437 RESID 139 (F): CA 62.384 62.384 61.934 0.450 RESID 139 (F): CB 39.352 39.352 39.083 0.269 RESID 139 (F): H 7.338 7.338 7.755 -0.417 RESID 140 (V): N 116.491 116.491 117.576 -1.085 RESID 140 (V): HA 3.524 3.524 3.728 -0.204 RESID 140 (V): C 177.747 177.747 177.255 0.492 RESID 140 (V): CA 65.242 65.242 65.163 0.079 RESID 140 (V): CB 31.390 31.390 31.507 -0.117 RESID 140 (V): H 8.332 8.332 8.492 -0.160 RESID 141 (N): N 116.956 116.956 118.138 -1.182 RESID 141 (N): HA 4.826 4.826 4.547 0.279 RESID 141 (N): C 176.997 176.997 175.949 1.048 RESID 141 (N): CA 53.677 53.677 55.416 -1.738 RESID 141 (N): CB 38.448 38.448 39.089 -0.641 RESID 141 (N): H 7.862 7.862 7.756 0.106 RESID 142 (G): N 107.938 107.938 104.589 3.349 RESID 142 (G): C 174.336 174.336 172.531 1.805 RESID 142 (G): CA 45.985 45.985 45.196 0.789 RESID 142 (G): H 7.466 7.466 7.726 -0.260 RESID 143 (A): N 123.441 123.441 120.585 2.856 RESID 143 (A): HA 4.341 4.341 4.078 0.263 RESID 143 (A): C 178.212 178.212 177.153 1.059 RESID 143 (A): CA 52.826 52.826 53.419 -0.593 RESID 143 (A): CB 19.244 19.244 17.949 1.295 RESID 143 (A): H 7.950 7.950 8.721 -0.771 RESID 144 (K): N 120.149 120.149 116.815 3.334 RESID 144 (K): HA 4.295 4.295 4.457 -0.162 RESID 144 (K): C 176.945 176.945 176.468 0.477 RESID 144 (K): CA 56.519 56.519 56.252 0.267 RESID 144 (K): CB 33.030 33.030 33.115 -0.085 RESID 144 (K): H 8.187 8.187 8.215 -0.028 RESID 145 (E): N 120.992 120.992 119.719 1.273 RESID 145 (E): HA 4.295 4.295 4.300 -0.005 RESID 145 (E): C 177.116 177.116 177.805 -0.689 RESID 145 (E): CA 56.903 56.903 57.175 -0.272 RESID 145 (E): CB 30.242 30.242 29.376 0.866 RESID 145 (E): H 8.363 8.363 8.282 0.081 RESID 146 (G): N 109.467 109.467 106.304 3.163 RESID 146 (G): C 174.108 174.108 172.949 1.159 RESID 146 (G): CA 45.401 45.401 45.148 0.254 RESID 146 (G): H 8.371 8.371 8.295 0.076 RESID 151 (H): HA 4.609 4.609 4.571 0.038 RESID 151 (H): C 174.258 174.258 174.189 0.069 RESID 151 (H): CA 56.165 56.165 56.537 -0.372 RESID 151 (H): CB 30.833 30.833 31.772 -0.939 N HA C CA CB H RESID 3 (L): ----- -0.107 1.199 0.175 -0.291 ----- RESID 4 (A): 1.958 -0.303 2.891 1.089 -1.591 0.438 RESID 5 (T): ----- -0.696 -0.689 2.047 -0.029 ----- RESID 6 (G): -1.631 ----- 0.301 0.097 ----- 0.459 RESID 7 (S): -1.936 -0.103 -1.150 0.323 0.056 -0.340 RESID 8 (V): -1.192 -0.407 0.702 1.480 0.580 0.193 RESID 9 (A): 1.472 -0.494 0.415 1.169 -1.199 -0.423 RESID 10 (P): ----- -0.020 -0.829 0.271 0.090 ----- RESID 11 (A): 1.312 -0.202 0.222 2.040 -0.638 0.024 RESID 12 (I): -5.673 0.046 -0.395 1.218 4.386 -0.783 RESID 13 (T): -2.036 0.005 -1.197 0.323 2.571 -0.535 RESID 14 (G): -1.871 ----- -2.185 1.205 ----- -1.235 RESID 15 (I): -5.224 0.059 0.007 -2.477 -0.265 -0.934 RESID 16 (D): -0.539 0.853 1.735 -0.358 -0.515 0.483 RESID 17 (L): -1.501 0.003 -0.675 0.333 1.205 -0.720 RESID 18 (K): -0.842 0.290 -0.705 -2.493 -0.337 -0.610 RESID 19 (G): 1.702 ----- 0.807 1.097 ----- -0.370 RESID 20 (N): 0.806 -0.074 0.128 -0.144 -1.219 -0.424 RESID 21 (S): -0.269 0.329 0.484 0.226 0.299 0.052 RESID 22 (V): 0.734 0.068 0.932 1.253 1.902 0.017 RESID 23 (S): 6.911 0.013 -1.151 0.685 0.949 -0.592 RESID 24 (L): 3.524 -0.372 2.392 0.866 -0.067 0.131 RESID 25 (N): 1.302 -0.166 0.162 -0.018 1.348 -0.183 RESID 26 (D): -1.279 -0.111 0.421 0.627 -1.054 0.277 RESID 27 (F): 0.251 -0.114 -1.030 0.657 0.802 0.072 RESID 28 (K): -2.819 0.140 1.644 1.447 2.049 -0.642 RESID 29 (G): 4.617 ----- 0.068 -0.148 ----- 0.582 RESID 30 (K): 2.473 0.051 1.899 0.225 -1.692 0.762 RESID 31 (Y): -2.359 0.016 -0.267 0.955 2.658 -0.616 RESID 32 (V): -5.218 -0.177 0.990 -1.761 3.161 0.031 RESID 33 (L): -0.482 0.230 -0.607 0.080 2.019 -0.445 RESID 34 (V): 0.274 0.497 -0.421 0.354 1.166 0.662 RESID 35 (D): -4.973 0.366 -0.531 -1.247 -3.135 -0.362 RESID 36 (F): 0.948 0.585 -0.124 0.273 -0.124 0.555 RESID 37 (W): -2.674 0.587 -1.120 0.304 -0.209 0.105 RESID 38 (F): -2.537 -0.730 1.115 0.385 -1.465 -0.882 RESID 39 (A): 1.526 -0.235 0.888 1.256 0.989 1.657 RESID 40 (G): -0.807 ----- -1.411 0.173 ----- 0.382 RESID 41 (C): 3.764 0.098 1.111 0.204 0.360 -0.572 RESID 42 (S): ----- -0.334 ----- 0.067 -0.393 ----- RESID 43 (W): 8.588 -0.065 3.155 1.625 -0.730 ----- RESID 44 (C): 7.690 0.205 1.968 1.195 2.249 1.666 RESID 45 (R): 0.427 -0.174 2.955 -0.852 -1.974 0.053 RESID 46 (K): 1.983 0.167 0.298 1.113 0.748 0.525 RESID 47 (E): -2.866 0.203 0.761 -0.537 -0.043 0.009 RESID 48 (T): -2.011 -0.035 -1.924 0.104 0.568 0.165 RESID 49 (P): ----- 0.165 1.448 0.259 -0.013 ----- RESID 50 (Y): 0.680 -0.163 0.667 0.102 0.782 0.036 RESID 51 (L): 4.376 -0.130 -0.889 1.011 1.478 0.136 RESID 52 (L): -0.768 -0.046 0.345 -0.082 0.939 0.559 RESID 53 (K): 0.021 0.097 0.732 -0.147 0.829 -0.266 RESID 54 (T): 0.437 -0.492 -1.489 0.603 -0.386 -0.455 RESID 55 (Y): -0.741 -0.000 -0.718 0.629 0.815 0.363 RESID 56 (N): -2.700 -0.108 0.640 -0.382 -0.732 0.738 RESID 57 (A): -1.691 -0.136 2.475 0.463 0.085 -0.084 RESID 58 (F): -3.904 0.333 0.211 -0.596 0.548 -0.409 RESID 59 (K): -0.715 0.495 -0.820 -0.672 -1.014 0.293 RESID 60 (D): 0.325 0.562 -1.158 -1.984 0.253 -0.012 RESID 61 (K): 2.154 0.509 -1.772 -2.469 -0.040 0.186 RESID 62 (G): ----- ----- 1.210 1.898 ----- ----- RESID 63 (F): -0.337 0.348 0.848 -0.523 -0.409 -0.622 RESID 64 (T): -0.334 -0.593 -1.942 -1.520 -2.727 -0.877 RESID 65 (I): -9.460 0.337 -0.826 -1.528 1.445 -1.878 RESID 66 (Y): 1.651 0.245 -0.927 -0.986 1.860 0.028 RESID 67 (G): -1.524 ----- -0.337 0.602 ----- 0.044 RESID 68 (V): 5.899 -0.697 -0.215 1.487 1.251 0.237 RESID 69 (S): -2.417 0.165 2.831 -1.864 -2.101 -0.669 RESID 70 (T): -7.349 0.006 1.900 -0.456 -1.241 -0.850 RESID 71 (D): 2.990 -0.404 -1.998 3.113 0.020 1.000 RESID 72 (R): -0.247 0.086 0.511 -1.187 1.097 -0.485 RESID 73 (R): 1.254 0.108 0.387 0.098 -2.353 1.212 RESID 74 (E): 5.032 -0.171 -0.016 -0.035 0.171 0.239 RESID 75 (E): -1.712 -0.011 0.282 0.117 0.336 0.862 RESID 76 (D): -0.012 -0.164 0.067 -0.786 -0.069 -1.498 RESID 77 (W): -0.517 -0.072 -1.501 -0.800 -0.669 -0.859 RESID 78 (K): -2.802 -0.176 0.625 1.099 0.915 -0.057 RESID 79 (K): -1.327 0.080 -0.314 -0.345 -0.032 -0.362 RESID 80 (A): -1.383 -0.195 -1.122 0.116 0.280 -0.651 RESID 81 (I): -0.945 -0.187 -0.234 0.037 0.621 -0.356 RESID 82 (E): -2.696 0.124 1.328 -0.128 0.049 -0.183 RESID 83 (E): 0.204 -0.120 0.171 0.317 -0.052 0.130 RESID 84 (D): 2.825 -0.129 -0.227 -0.512 -1.272 0.077 RESID 85 (K): 0.689 -0.253 1.807 -0.325 -0.350 0.276 RESID 86 (S): -1.302 -0.610 2.704 -3.331 -0.522 0.167 RESID 87 (Y): -5.117 0.125 2.718 -0.704 -0.329 -0.650 RESID 88 (W): -2.846 0.513 0.911 1.243 -3.371 -0.754 RESID 89 (N): -2.301 0.314 -0.972 1.679 1.885 -0.529 RESID 90 (Q): 3.809 0.325 0.625 0.211 0.934 -0.225 RESID 91 (V): -3.794 0.604 0.914 -0.729 1.604 0.398 RESID 92 (L): 0.970 -0.250 1.786 0.732 0.832 0.521 RESID 93 (L): -3.503 0.192 0.407 0.106 1.797 -0.900 RESID 94 (Q): -3.586 0.179 1.910 -0.895 0.086 1.149 RESID 95 (K): -0.560 -0.079 0.888 1.154 0.369 -0.154 RESID 96 (D): -1.891 0.007 -1.724 -0.848 0.182 0.371 RESID 97 (D): -2.988 0.530 -1.128 -1.731 1.582 -0.217 RESID 98 (V): -0.529 -0.129 -1.387 0.918 0.835 -1.445 RESID 99 (K): -1.027 0.052 0.104 0.268 0.126 0.893 RESID 100 (D): -1.701 0.101 1.241 0.396 -0.264 0.556 RESID 101 (V): 1.949 0.317 0.126 0.284 0.453 -0.124 RESID 102 (L): -0.520 -0.073 1.401 0.683 -1.051 0.006 RESID 103 (E): -3.249 0.236 1.359 -0.028 0.081 0.307 RESID 104 (S): 1.749 0.083 -0.836 0.582 -0.199 0.329 RESID 105 (Y): -1.084 -0.140 -0.846 1.218 1.790 -0.004 RESID 106 (C): -1.321 -0.162 0.758 -0.515 -0.572 -0.383 RESID 107 (I): -3.030 -0.678 1.649 2.531 1.662 -0.269 RESID 108 (V): 2.972 -0.036 0.534 -0.059 0.411 0.384 RESID 109 (G): 2.017 ----- -2.239 -0.514 ----- 0.129 RESID 110 (F): -2.886 -0.315 0.072 -0.288 1.381 -0.106 RESID 111 (P): ----- 0.222 0.176 0.476 1.559 ----- RESID 112 (H): 6.560 0.109 0.478 0.810 -0.436 0.378 RESID 113 (I): 2.475 0.713 2.071 0.963 -2.776 0.284 RESID 114 (I): -1.555 0.246 -0.170 -0.377 0.668 0.049 RESID 115 (L): -2.924 0.498 -1.229 0.167 2.335 -0.248 RESID 116 (V): 3.126 -0.117 -0.860 0.078 -0.029 0.381 RESID 117 (D): 1.532 -0.364 0.484 0.949 -0.355 0.596 RESID 118 (P): ----- -0.116 0.027 0.421 1.246 ----- RESID 119 (E): -3.125 0.011 0.007 -0.123 0.625 -1.009 RESID 120 (G): -0.331 ----- 0.623 -0.336 ----- 0.262 RESID 121 (K): 2.681 -0.248 0.531 0.985 -1.723 0.062 RESID 122 (I): -3.841 0.013 0.299 0.171 2.211 -0.134 RESID 123 (V): -9.828 0.894 -0.177 -4.158 1.426 0.403 RESID 124 (A): 2.821 0.017 0.130 0.934 1.710 0.257 RESID 125 (K): -0.224 0.362 -2.138 -0.415 1.374 0.702 RESID 126 (E): 0.378 0.129 -0.180 -0.366 -1.233 -0.575 RESID 127 (L): -0.707 0.309 -0.051 -1.123 1.892 -0.434 RESID 128 (R): -3.342 -0.101 0.231 -0.463 1.798 -0.170 RESID 129 (G): 2.137 ----- 1.322 -0.460 ----- 1.223 RESID 130 (D): 1.093 0.145 0.161 1.428 0.407 0.440 RESID 131 (D): -4.510 0.177 0.816 -0.292 0.127 -0.158 RESID 132 (L): 5.433 -0.222 -2.072 1.171 1.145 0.061 RESID 133 (Y): 0.243 -0.043 0.034 0.151 0.011 -0.035 RESID 134 (N): -2.122 -0.148 0.620 -1.002 -0.258 -0.252 RESID 135 (T): 0.459 -0.242 -0.789 0.829 -0.565 -0.352 RESID 136 (V): 0.128 -0.319 -1.089 2.173 1.133 0.214 RESID 137 (E): -1.672 -1.461 -1.796 0.578 0.437 -0.100 RESID 138 (K): -3.316 -0.118 0.517 -0.387 -0.224 -1.054 RESID 139 (F): -0.373 -0.233 -0.437 0.450 0.269 -0.417 RESID 140 (V): -1.085 -0.204 0.492 0.079 -0.117 -0.160 RESID 141 (N): -1.182 0.279 1.048 -1.738 -0.641 0.106 RESID 142 (G): 3.349 ----- 1.805 0.789 ----- -0.260 RESID 143 (A): 2.856 0.263 1.059 -0.593 1.295 -0.771 RESID 144 (K): 3.334 -0.162 0.477 0.267 -0.085 -0.028 RESID 145 (E): 1.273 -0.005 -0.689 -0.272 0.866 0.081 RESID 146 (G): 3.163 ----- 1.159 0.254 ----- 0.076 RESID 151 (H): ----- 0.038 0.069 -0.372 -0.939 ----- DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 136 Average Difference: 0.297 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 158 Average Difference: 0.001 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 144 Average Difference: -0.202 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 146 Average Difference: -0.092 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 134 Average Difference: -0.282 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 135 Average Difference: 0.049 +/- 0.582 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.834 -0.842 RESID 2 (S): CA 57.555 57.555 57.403 0.152 RESID 2 (S): CB 64.977 64.977 64.928 0.049 RESID 3 (L): HA 4.439 4.439 4.694 -0.255 RESID 3 (L): C 176.631 176.631 175.165 1.466 RESID 3 (L): CA 54.564 54.564 54.363 0.201 RESID 3 (L): CB 42.724 42.724 42.458 0.266 RESID 4 (A): N 125.483 125.483 119.305 6.178 RESID 4 (A): HA 4.379 4.379 4.690 -0.311 RESID 4 (A): C 179.642 179.642 176.213 3.429 RESID 4 (A): CA 51.735 51.735 51.331 0.404 RESID 4 (A): CB 19.752 19.752 21.026 -1.274 RESID 4 (A): H 8.483 8.483 7.905 0.578 RESID 5 (T): HA 3.845 3.845 4.427 -0.582 RESID 5 (T): C 175.487 175.487 176.269 -0.782 RESID 5 (T): CA 64.531 64.531 63.504 1.027 RESID 5 (T): CB 68.108 68.108 68.673 -0.565 RESID 6 (G): N 114.298 114.298 115.575 -1.277 RESID 6 (G): C 174.324 174.324 174.333 -0.009 RESID 6 (G): CA 44.835 44.835 45.128 -0.293 RESID 6 (G): H 9.511 9.511 9.137 0.374 RESID 7 (S): N 115.270 115.270 117.841 -2.571 RESID 7 (S): HA 4.500 4.500 4.613 -0.113 RESID 7 (S): C 173.315 173.315 173.753 -0.438 RESID 7 (S): CA 58.915 58.915 57.945 0.970 RESID 7 (S): CB 64.308 64.308 64.701 -0.393 RESID 7 (S): H 7.736 7.736 7.850 -0.114 RESID 8 (V): N 123.708 123.708 122.780 0.928 RESID 8 (V): HA 3.832 3.832 4.120 -0.288 RESID 8 (V): C 176.673 176.673 175.776 0.897 RESID 8 (V): CA 63.673 63.673 61.499 2.174 RESID 8 (V): CB 32.222 32.222 32.953 -0.731 RESID 8 (V): H 8.632 8.632 8.285 0.347 RESID 9 (A): N 133.040 133.040 131.858 1.182 RESID 9 (A): HA 4.263 4.263 4.658 -0.395 RESID 9 (A): C 175.404 175.404 175.578 -0.174 RESID 9 (A): CA 50.955 50.955 49.963 0.992 RESID 9 (A): CB 18.030 18.030 18.624 -0.594 RESID 9 (A): H 8.448 8.448 8.813 -0.365 RESID 10 (P): HA 4.331 4.331 4.366 -0.035 RESID 10 (P): C 175.071 175.071 176.021 -0.950 RESID 10 (P): CA 62.641 62.641 62.310 0.331 RESID 10 (P): CB 32.324 32.324 32.378 -0.054 RESID 11 (A): N 124.172 124.172 125.850 -1.678 RESID 11 (A): HA 4.244 4.244 4.255 -0.011 RESID 11 (A): C 177.688 177.688 177.279 0.409 RESID 11 (A): CA 53.621 53.621 51.843 1.778 RESID 11 (A): CB 19.327 19.327 18.963 0.364 RESID 11 (A): H 8.221 8.221 8.284 -0.063 RESID 12 (I): N 117.815 117.815 125.072 -7.257 RESID 12 (I): HA 4.328 4.328 4.276 0.052 RESID 12 (I): C 175.013 175.013 175.630 -0.617 RESID 12 (I): CA 62.166 62.166 60.605 1.562 RESID 12 (I): CB 44.290 44.290 38.365 5.925 RESID 12 (I): H 7.693 7.693 7.940 -0.247 RESID 13 (T): N 121.186 121.186 123.139 -1.953 RESID 13 (T): HA 4.840 4.840 5.047 -0.207 RESID 13 (T): C 172.625 172.625 173.855 -1.230 RESID 13 (T): CA 62.297 62.297 61.205 1.093 RESID 13 (T): CB 71.585 71.585 70.300 1.285 RESID 13 (T): H 8.363 8.363 8.713 -0.350 RESID 14 (G): N 110.785 110.785 112.032 -1.247 RESID 14 (G): C 170.040 170.040 172.138 -2.098 RESID 14 (G): CA 44.390 44.390 42.968 1.423 RESID 14 (G): H 7.993 7.993 8.755 -0.762 RESID 15 (I): N 119.088 119.088 119.473 -0.385 RESID 15 (I): HA 5.125 5.125 5.268 -0.143 RESID 15 (I): C 176.359 176.359 175.686 0.673 RESID 15 (I): CA 58.614 58.614 60.259 -1.645 RESID 15 (I): CB 38.639 38.639 39.695 -1.056 RESID 15 (I): H 7.973 7.973 8.416 -0.443 RESID 16 (D): N 126.633 126.633 126.077 0.556 RESID 16 (D): HA 5.849 5.849 5.515 0.334 RESID 16 (D): C 179.190 179.190 178.066 1.124 RESID 16 (D): CA 52.880 52.880 52.248 0.632 RESID 16 (D): CB 42.275 42.275 43.234 -0.959 RESID 16 (D): H 9.335 9.335 8.862 0.473 RESID 17 (L): N 116.648 116.648 119.026 -2.378 RESID 17 (L): HA 4.174 4.174 4.159 0.015 RESID 17 (L): C 178.432 178.432 178.017 0.415 RESID 17 (L): CA 57.981 57.981 57.280 0.701 RESID 17 (L): CB 42.986 42.986 41.952 1.034 RESID 17 (L): H 8.071 8.071 8.900 -0.829 RESID 18 (K): N 117.401 117.401 116.285 1.116 RESID 18 (K): HA 4.509 4.509 4.258 0.251 RESID 18 (K): C 176.793 176.793 177.432 -0.639 RESID 18 (K): CA 55.435 55.435 56.496 -1.061 RESID 18 (K): CB 33.063 33.063 32.959 0.104 RESID 18 (K): H 8.207 8.207 8.563 -0.356 RESID 19 (G): N 108.061 108.061 107.441 0.620 RESID 19 (G): C 174.649 174.649 174.040 0.609 RESID 19 (G): CA 45.597 45.597 45.221 0.376 RESID 19 (G): H 8.099 8.099 8.242 -0.143 RESID 20 (N): N 121.012 121.012 118.999 2.013 RESID 20 (N): HA 4.905 4.905 4.971 -0.066 RESID 20 (N): C 174.827 174.827 174.431 0.396 RESID 20 (N): CA 52.467 52.467 52.167 0.300 RESID 20 (N): CB 39.676 39.676 41.422 -1.746 RESID 20 (N): H 8.945 8.945 8.070 0.875 RESID 21 (S): N 117.285 117.285 117.160 0.125 RESID 21 (S): HA 5.000 5.000 5.147 -0.147 RESID 21 (S): C 174.911 174.911 174.544 0.367 RESID 21 (S): CA 58.730 58.730 58.155 0.575 RESID 21 (S): CB 63.162 63.162 62.960 0.202 RESID 21 (S): H 8.740 8.740 8.612 0.128 RESID 22 (V): N 128.665 128.665 127.331 1.334 RESID 22 (V): HA 4.380 4.380 4.314 0.066 RESID 22 (V): C 176.276 176.276 175.095 1.181 RESID 22 (V): CA 62.953 62.953 61.640 1.313 RESID 22 (V): CB 35.582 35.582 34.289 1.293 RESID 22 (V): H 9.125 9.125 9.042 0.083 RESID 23 (S): N 127.457 127.457 120.307 7.150 RESID 23 (S): HA 5.878 5.878 5.651 0.227 RESID 23 (S): C 174.436 174.436 175.081 -0.645 RESID 23 (S): CA 57.101 57.101 57.146 -0.045 RESID 23 (S): CB 66.078 66.078 64.972 1.106 RESID 23 (S): H 8.971 8.971 8.494 0.477 RESID 24 (L): N 126.734 126.734 122.423 4.311 RESID 24 (L): HA 3.467 3.467 4.016 -0.549 RESID 24 (L): C 179.852 179.852 177.645 2.207 RESID 24 (L): CA 58.203 58.203 56.118 2.085 RESID 24 (L): CB 41.978 41.978 42.225 -0.247 RESID 24 (L): H 8.450 8.450 8.498 -0.048 RESID 25 (N): N 115.642 115.642 118.468 -2.826 RESID 25 (N): HA 4.242 4.242 4.409 -0.167 RESID 25 (N): C 176.246 176.246 176.930 -0.684 RESID 25 (N): CA 55.370 55.370 55.940 -0.570 RESID 25 (N): CB 38.771 38.771 37.567 1.204 RESID 25 (N): H 8.505 8.505 8.794 -0.289 RESID 26 (D): N 119.722 119.722 119.281 0.441 RESID 26 (D): HA 4.205 4.205 4.300 -0.095 RESID 26 (D): C 176.708 176.708 176.729 -0.021 RESID 26 (D): CA 56.525 56.525 56.391 0.135 RESID 26 (D): CB 39.280 39.280 40.211 -0.931 RESID 26 (D): H 7.731 7.731 8.039 -0.308 RESID 27 (F): N 116.827 116.827 115.749 1.078 RESID 27 (F): HA 4.480 4.480 4.457 0.023 RESID 27 (F): C 174.227 174.227 175.341 -1.114 RESID 27 (F): CA 57.071 57.071 57.391 -0.320 RESID 27 (F): CB 39.719 39.719 38.901 0.818 RESID 27 (F): H 7.390 7.390 7.280 0.110 RESID 28 (K): N 120.357 120.357 122.884 -2.527 RESID 28 (K): HA 4.387 4.387 4.049 0.338 RESID 28 (K): C 177.845 177.845 175.699 2.146 RESID 28 (K): CA 58.002 58.002 56.828 1.173 RESID 28 (K): CB 32.544 32.544 30.399 2.145 RESID 28 (K): H 6.883 6.883 7.523 -0.640 RESID 29 (G): N 112.653 112.653 107.664 4.989 RESID 29 (G): C 173.799 173.799 172.772 1.027 RESID 29 (G): CA 44.988 44.988 45.020 -0.032 RESID 29 (G): H 8.930 8.930 8.365 0.565 RESID 30 (K): N 120.516 120.516 118.461 2.055 RESID 30 (K): HA 4.635 4.635 4.673 -0.038 RESID 30 (K): C 176.505 176.505 174.076 2.429 RESID 30 (K): CA 55.180 55.180 55.253 -0.073 RESID 30 (K): CB 34.857 34.857 36.855 -1.998 RESID 30 (K): H 8.098 8.098 7.269 0.829 RESID 31 (Y): N 117.383 117.383 118.519 -1.136 RESID 31 (Y): HA 4.654 4.654 4.973 -0.319 RESID 31 (Y): C 175.551 175.551 175.706 -0.155 RESID 31 (Y): CA 60.165 60.165 58.091 2.074 RESID 31 (Y): CB 41.193 41.193 39.081 2.112 RESID 31 (Y): H 8.263 8.263 8.885 -0.622 RESID 32 (V): N 120.900 120.900 123.954 -3.054 RESID 32 (V): HA 4.439 4.439 4.888 -0.449 RESID 32 (V): C 175.975 175.975 174.106 1.869 RESID 32 (V): CA 59.706 59.706 59.229 0.477 RESID 32 (V): CB 35.507 35.507 34.836 0.671 RESID 32 (V): H 9.244 9.244 9.098 0.146 RESID 33 (L): N 130.058 130.058 131.013 -0.955 RESID 33 (L): HA 5.173 5.173 5.161 0.012 RESID 33 (L): C 174.693 174.693 175.080 -0.387 RESID 33 (L): CA 53.348 53.348 53.322 0.027 RESID 33 (L): CB 44.321 44.321 43.527 0.794 RESID 33 (L): H 8.161 8.161 8.656 -0.495 RESID 34 (V): N 129.232 129.232 128.406 0.826 RESID 34 (V): HA 4.982 4.982 4.877 0.105 RESID 34 (V): C 174.285 174.285 175.042 -0.757 RESID 34 (V): CA 61.506 61.506 60.486 1.020 RESID 34 (V): CB 32.378 32.378 31.048 1.330 RESID 34 (V): H 9.296 9.296 9.049 0.247 RESID 35 (D): N 123.675 123.675 126.633 -2.958 RESID 35 (D): HA 5.349 5.349 4.897 0.452 RESID 35 (D): C 174.258 174.258 175.191 -0.933 RESID 35 (D): CA 51.054 51.054 52.010 -0.956 RESID 35 (D): CB 40.462 40.462 41.643 -1.181 RESID 35 (D): H 8.015 8.015 8.199 -0.184 RESID 36 (F): N 126.959 126.959 124.019 2.940 RESID 36 (F): HA 5.935 5.935 5.529 0.406 RESID 36 (F): C 175.432 175.432 175.834 -0.402 RESID 36 (F): CA 58.095 58.095 58.282 -0.187 RESID 36 (F): CB 40.030 40.030 39.547 0.483 RESID 36 (F): H 9.171 9.171 8.382 0.789 RESID 37 (W): N 120.839 120.839 123.559 -2.720 RESID 37 (W): HA 5.757 5.757 5.338 0.419 RESID 37 (W): C 172.412 172.412 174.153 -1.741 RESID 37 (W): CA 55.909 55.909 55.346 0.563 RESID 37 (W): CB 32.680 32.680 32.980 -0.300 RESID 37 (W): H 9.280 9.280 9.131 0.149 RESID 38 (F): N 109.215 109.215 112.980 -3.765 RESID 38 (F): HA 3.933 3.933 4.737 -0.804 RESID 38 (F): C 176.141 176.141 175.034 1.107 RESID 38 (F): CA 57.011 57.011 56.877 0.134 RESID 38 (F): CB 39.619 39.619 40.852 -1.233 RESID 38 (F): H 7.062 7.062 8.159 -1.097 RESID 39 (A): N 125.193 125.193 123.567 1.626 RESID 39 (A): HA 4.065 4.065 4.295 -0.230 RESID 39 (A): C 179.349 179.349 178.887 0.462 RESID 39 (A): CA 56.064 56.064 55.388 0.676 RESID 39 (A): CB 19.897 19.897 18.899 0.998 RESID 39 (A): H 10.355 10.355 9.612 0.743 RESID 40 (G): N 103.437 103.437 105.385 -1.948 RESID 40 (G): C 172.732 172.732 173.512 -0.780 RESID 40 (G): CA 44.936 44.936 44.863 0.073 RESID 40 (G): H 8.583 8.583 8.330 0.253 RESID 41 (C): N 124.859 124.859 120.933 3.926 RESID 41 (C): HA 4.404 4.404 4.186 0.218 RESID 41 (C): C 176.620 176.620 175.508 1.112 RESID 41 (C): CA 58.375 58.375 58.706 -0.331 RESID 41 (C): CB 28.376 28.376 28.156 0.220 RESID 41 (C): H 6.946 6.946 7.036 -0.090 RESID 42 (S): HA 4.040 4.040 4.375 -0.335 RESID 42 (S): CA 61.552 61.552 61.273 0.279 RESID 42 (S): CB 62.675 62.675 62.863 -0.188 RESID 43 (W): N 129.748 129.748 121.968 7.780 RESID 43 (W): HA 4.549 4.549 4.639 -0.090 RESID 43 (W): C 180.400 180.400 177.955 2.445 RESID 43 (W): CA 60.249 60.249 59.133 1.116 RESID 43 (W): CB 29.592 29.592 30.189 -0.597 RESID 44 (C): N 124.462 124.462 119.734 4.728 RESID 44 (C): HA 4.251 4.251 3.985 0.266 RESID 44 (C): C 178.643 178.643 176.551 2.092 RESID 44 (C): CA 64.849 64.849 63.514 1.335 RESID 44 (C): CB 29.422 29.422 27.004 2.418 RESID 44 (C): H 9.591 9.591 7.748 1.843 RESID 45 (R): N 117.248 117.248 117.910 -0.662 RESID 45 (R): HA 4.176 4.176 4.109 0.067 RESID 45 (R): C 180.302 180.302 177.405 2.897 RESID 45 (R): CA 56.943 56.943 57.506 -0.563 RESID 45 (R): CB 27.631 27.631 29.372 -1.742 RESID 45 (R): H 7.955 7.955 7.615 0.340 RESID 46 (K): N 120.318 120.318 118.637 1.681 RESID 46 (K): HA 4.272 4.272 4.064 0.208 RESID 46 (K): C 177.755 177.755 177.342 0.413 RESID 46 (K): CA 58.769 58.769 58.135 0.634 RESID 46 (K): CB 33.157 33.157 32.528 0.629 RESID 46 (K): H 8.129 8.129 7.695 0.434 RESID 47 (E): N 114.278 114.278 115.743 -1.465 RESID 47 (E): HA 4.891 4.891 4.679 0.212 RESID 47 (E): C 178.701 178.701 177.969 0.732 RESID 47 (E): CA 56.554 56.554 56.700 -0.146 RESID 47 (E): CB 29.766 29.766 29.385 0.381 RESID 47 (E): H 7.386 7.386 7.361 0.025 RESID 48 (T): N 115.665 115.665 118.543 -2.878 RESID 48 (T): HA 4.048 4.048 4.114 -0.066 RESID 48 (T): C 172.392 172.392 174.628 -2.236 RESID 48 (T): CA 69.426 69.426 68.757 0.669 RESID 48 (T): CB 66.906 66.906 66.681 0.225 RESID 48 (T): H 7.810 7.810 7.680 0.130 RESID 49 (P): HA 4.289 4.289 4.184 0.105 RESID 49 (P): C 179.828 179.828 178.497 1.331 RESID 49 (P): CA 66.599 66.599 66.245 0.354 RESID 49 (P): CB 31.034 31.034 31.096 -0.062 RESID 50 (Y): N 116.950 116.950 116.451 0.499 RESID 50 (Y): HA 4.138 4.138 4.342 -0.204 RESID 50 (Y): C 179.488 179.488 178.081 1.407 RESID 50 (Y): CA 61.135 61.135 61.906 -0.771 RESID 50 (Y): CB 38.301 38.301 38.148 0.153 RESID 50 (Y): H 7.071 7.071 7.266 -0.195 RESID 51 (L): N 123.989 123.989 120.595 3.394 RESID 51 (L): HA 3.670 3.670 3.873 -0.203 RESID 51 (L): C 178.072 178.072 179.004 -0.932 RESID 51 (L): CA 58.676 58.676 58.191 0.485 RESID 51 (L): CB 42.617 42.617 41.606 1.011 RESID 51 (L): H 8.243 8.243 8.415 -0.172 RESID 52 (L): N 119.857 119.857 119.459 0.398 RESID 52 (L): HA 4.327 4.327 4.194 0.133 RESID 52 (L): C 178.704 178.704 178.474 0.230 RESID 52 (L): CA 58.575 58.575 58.329 0.246 RESID 52 (L): CB 42.738 42.738 41.660 1.078 RESID 52 (L): H 9.085 9.085 8.429 0.656 RESID 53 (K): N 118.658 118.658 119.014 -0.356 RESID 53 (K): HA 4.109 4.109 3.921 0.188 RESID 53 (K): C 179.786 179.786 178.858 0.928 RESID 53 (K): CA 59.721 59.721 60.126 -0.405 RESID 53 (K): CB 33.159 33.159 32.224 0.935 RESID 53 (K): H 7.807 7.807 8.318 -0.511 RESID 54 (T): N 116.869 116.869 116.171 0.698 RESID 54 (T): HA 3.965 3.965 4.294 -0.329 RESID 54 (T): C 175.328 175.328 176.686 -1.358 RESID 54 (T): CA 67.683 67.683 66.977 0.706 RESID 54 (T): CB 68.452 68.452 68.768 -0.316 RESID 54 (T): H 7.771 7.771 8.079 -0.308 RESID 55 (Y): N 122.202 122.202 122.722 -0.520 RESID 55 (Y): HA 4.272 4.272 4.378 -0.106 RESID 55 (Y): C 176.809 176.809 177.276 -0.467 RESID 55 (Y): CA 62.737 62.737 61.692 1.045 RESID 55 (Y): CB 39.280 39.280 38.467 0.813 RESID 55 (Y): H 9.145 9.145 8.759 0.386 RESID 56 (N): N 113.858 113.858 117.286 -3.428 RESID 56 (N): HA 4.263 4.263 4.326 -0.063 RESID 56 (N): C 177.427 177.427 176.857 0.570 RESID 56 (N): CA 55.930 55.930 55.515 0.415 RESID 56 (N): CB 37.954 37.954 38.478 -0.524 RESID 56 (N): H 8.850 8.850 8.482 0.368 RESID 57 (A): N 118.829 118.829 120.053 -1.224 RESID 57 (A): HA 4.064 4.064 4.026 0.038 RESID 57 (A): C 180.445 180.445 178.197 2.248 RESID 57 (A): CA 54.351 54.351 54.014 0.337 RESID 57 (A): CB 19.194 19.194 18.872 0.322 RESID 57 (A): H 7.436 7.436 7.517 -0.081 RESID 58 (F): N 112.082 112.082 114.694 -2.612 RESID 58 (F): HA 4.921 4.921 4.637 0.284 RESID 58 (F): C 176.999 176.999 176.434 0.565 RESID 58 (F): CA 58.067 58.067 57.663 0.404 RESID 58 (F): CB 40.490 40.490 39.587 0.902 RESID 58 (F): H 7.480 7.480 7.747 -0.267 RESID 59 (K): N 120.666 120.666 121.479 -0.813 RESID 59 (K): HA 4.803 4.803 4.245 0.558 RESID 59 (K): C 177.157 177.157 177.768 -0.611 RESID 59 (K): CA 59.081 59.081 59.615 -0.534 RESID 59 (K): CB 30.568 30.568 31.659 -1.091 RESID 59 (K): H 8.411 8.411 7.683 0.728 RESID 60 (D): N 118.908 118.908 118.577 0.331 RESID 60 (D): HA 5.125 5.125 4.593 0.532 RESID 60 (D): C 176.889 176.889 178.010 -1.121 RESID 60 (D): CA 54.649 54.649 56.434 -1.785 RESID 60 (D): CB 40.712 40.712 40.491 0.221 RESID 60 (D): H 8.574 8.574 8.533 0.041 RESID 61 (K): N 121.021 121.021 119.890 1.131 RESID 61 (K): HA 4.714 4.714 4.167 0.547 RESID 61 (K): C 175.968 175.968 177.552 -1.584 RESID 61 (K): CA 55.137 55.137 58.446 -3.309 RESID 61 (K): CB 33.078 33.078 33.184 -0.106 RESID 61 (K): H 8.278 8.278 8.331 -0.053 RESID 62 (G): C 173.837 173.837 172.248 1.589 RESID 62 (G): CA 47.050 47.050 45.336 1.714 RESID 63 (F): N 120.476 120.476 121.684 -1.208 RESID 63 (F): HA 6.033 6.033 5.905 0.128 RESID 63 (F): C 173.613 173.613 173.123 0.490 RESID 63 (F): CA 55.850 55.850 55.917 -0.067 RESID 63 (F): CB 42.675 42.675 42.974 -0.299 RESID 63 (F): H 7.413 7.413 8.163 -0.750 RESID 64 (T): N 119.903 119.903 119.574 0.329 RESID 64 (T): HA 4.097 4.097 4.532 -0.435 RESID 64 (T): C 170.397 170.397 172.349 -1.952 RESID 64 (T): CA 60.261 60.261 61.065 -0.804 RESID 64 (T): CB 69.507 69.507 72.249 -2.742 RESID 64 (T): H 7.665 7.665 7.806 -0.141 RESID 65 (I): N 117.277 117.277 122.956 -5.679 RESID 65 (I): HA 4.476 4.476 3.909 0.567 RESID 65 (I): C 173.056 173.056 173.816 -0.760 RESID 65 (I): CA 59.708 59.708 60.666 -0.958 RESID 65 (I): CB 39.845 39.845 38.699 1.146 RESID 65 (I): H 7.321 7.321 8.549 -1.228 RESID 66 (Y): N 131.968 131.968 128.185 3.783 RESID 66 (Y): HA 5.247 5.247 5.205 0.042 RESID 66 (Y): C 174.074 174.074 174.766 -0.692 RESID 66 (Y): CA 54.965 54.965 55.340 -0.375 RESID 66 (Y): CB 41.117 41.117 40.275 0.842 RESID 66 (Y): H 9.038 9.038 9.177 -0.139 RESID 67 (G): N 114.364 114.364 115.774 -1.410 RESID 67 (G): C 172.461 172.461 172.325 0.136 RESID 67 (G): CA 45.000 45.000 44.481 0.519 RESID 67 (G): H 9.188 9.188 8.901 0.287 RESID 68 (V): N 126.938 126.938 127.473 -0.535 RESID 68 (V): HA 4.136 4.136 4.932 -0.796 RESID 68 (V): C 173.822 173.822 173.772 0.050 RESID 68 (V): CA 61.498 61.498 60.038 1.460 RESID 68 (V): CB 33.558 33.558 33.755 -0.197 RESID 68 (V): H 9.309 9.309 8.481 0.828 RESID 69 (S): N 118.813 118.813 123.495 -4.682 RESID 69 (S): HA 5.527 5.527 5.450 0.077 RESID 69 (S): C 175.753 175.753 173.309 2.444 RESID 69 (S): CA 54.407 54.407 55.247 -0.840 RESID 69 (S): CB 63.630 63.630 65.058 -1.428 RESID 69 (S): H 8.124 8.124 9.064 -0.940 RESID 70 (T): N 113.861 113.861 116.221 -2.360 RESID 70 (T): HA 4.381 4.381 4.494 -0.113 RESID 70 (T): C 175.001 175.001 173.437 1.564 RESID 70 (T): CA 60.259 60.259 60.179 0.080 RESID 70 (T): CB 67.291 67.291 69.559 -2.268 RESID 70 (T): H 7.656 7.656 8.090 -0.434 RESID 71 (D): N 125.133 125.133 121.888 3.245 RESID 71 (D): HA 4.070 4.070 4.540 -0.470 RESID 71 (D): C 175.685 175.685 176.789 -1.104 RESID 71 (D): CA 57.612 57.612 53.763 3.849 RESID 71 (D): CB 42.369 42.369 42.406 -0.037 RESID 71 (D): H 8.931 8.931 7.815 1.116 RESID 72 (R): N 118.814 118.814 118.622 0.192 RESID 72 (R): HA 4.195 4.195 4.099 0.096 RESID 72 (R): C 177.300 177.300 176.967 0.333 RESID 72 (R): CA 56.809 56.809 57.765 -0.956 RESID 72 (R): CB 31.111 31.111 30.682 0.429 RESID 72 (R): H 8.057 8.057 8.508 -0.451 RESID 73 (R): N 118.174 118.174 117.083 1.091 RESID 73 (R): HA 4.754 4.754 4.696 0.058 RESID 73 (R): C 176.503 176.503 175.554 0.949 RESID 73 (R): CA 54.536 54.536 54.967 -0.431 RESID 73 (R): CB 31.028 31.028 33.407 -2.379 RESID 73 (R): H 8.639 8.639 7.737 0.902 RESID 74 (E): N 127.609 127.609 122.992 4.617 RESID 74 (E): HA 4.079 4.079 4.080 -0.001 RESID 74 (E): C 178.107 178.107 177.754 0.353 RESID 74 (E): CA 59.785 59.785 60.328 -0.543 RESID 74 (E): CB 30.098 30.098 29.879 0.219 RESID 74 (E): H 9.129 9.129 9.050 0.079 RESID 75 (E): N 117.874 117.874 119.173 -1.299 RESID 75 (E): HA 4.100 4.100 4.207 -0.107 RESID 75 (E): C 178.993 178.993 178.921 0.072 RESID 75 (E): CA 60.127 60.127 58.975 1.152 RESID 75 (E): CB 29.291 29.291 28.723 0.568 RESID 75 (E): H 9.745 9.745 8.867 0.878 RESID 76 (D): N 119.182 119.182 120.597 -1.415 RESID 76 (D): HA 4.366 4.366 4.475 -0.109 RESID 76 (D): C 178.107 178.107 178.389 -0.282 RESID 76 (D): CA 56.973 56.973 57.954 -0.981 RESID 76 (D): CB 40.520 40.520 40.478 0.042 RESID 76 (D): H 7.004 7.004 8.570 -1.566 RESID 77 (W): N 123.008 123.008 122.369 0.639 RESID 77 (W): HA 4.149 4.149 4.226 -0.077 RESID 77 (W): C 176.236 176.236 177.476 -1.240 RESID 77 (W): CA 60.483 60.483 60.867 -0.384 RESID 77 (W): CB 28.535 28.535 29.481 -0.946 RESID 77 (W): H 7.112 7.112 8.121 -1.009 RESID 78 (K): N 115.727 115.727 118.234 -2.507 RESID 78 (K): HA 3.245 3.245 3.405 -0.160 RESID 78 (K): C 179.426 179.426 179.157 0.269 RESID 78 (K): CA 60.432 60.432 58.769 1.663 RESID 78 (K): CB 32.745 32.745 31.136 1.609 RESID 78 (K): H 8.431 8.431 8.382 0.049 RESID 79 (K): N 118.321 118.321 119.665 -1.344 RESID 79 (K): HA 4.020 4.020 4.010 0.010 RESID 79 (K): C 178.239 178.239 178.733 -0.494 RESID 79 (K): CA 59.067 59.067 58.862 0.205 RESID 79 (K): CB 32.463 32.463 32.312 0.151 RESID 79 (K): H 7.690 7.690 8.182 -0.492 RESID 80 (A): N 120.679 120.679 122.098 -1.419 RESID 80 (A): HA 4.155 4.155 4.552 -0.397 RESID 80 (A): C 178.811 178.811 180.238 -1.427 RESID 80 (A): CA 55.087 55.087 54.871 0.216 RESID 80 (A): CB 18.758 18.758 18.402 0.356 RESID 80 (A): H 7.560 7.560 8.177 -0.617 RESID 81 (I): N 118.019 118.019 118.695 -0.676 RESID 81 (I): HA 3.402 3.402 3.333 0.069 RESID 81 (I): C 178.113 178.113 177.637 0.476 RESID 81 (I): CA 64.520 64.520 65.105 -0.585 RESID 81 (I): CB 38.204 38.204 37.419 0.785 RESID 81 (I): H 7.514 7.514 7.811 -0.297 RESID 82 (E): N 117.252 117.252 120.307 -3.055 RESID 82 (E): HA 4.094 4.094 3.940 0.154 RESID 82 (E): C 179.558 179.558 178.763 0.795 RESID 82 (E): CA 58.580 58.580 58.762 -0.182 RESID 82 (E): CB 29.383 29.383 28.928 0.455 RESID 82 (E): H 7.401 7.401 7.655 -0.254 RESID 83 (E): N 119.340 119.340 119.115 0.225 RESID 83 (E): HA 3.898 3.898 4.044 -0.146 RESID 83 (E): C 178.740 178.740 178.575 0.165 RESID 83 (E): CA 58.999 58.999 58.896 0.103 RESID 83 (E): CB 29.920 29.920 29.628 0.292 RESID 83 (E): H 8.191 8.191 7.857 0.334 RESID 84 (D): N 118.449 118.449 116.912 1.537 RESID 84 (D): HA 4.274 4.274 4.452 -0.178 RESID 84 (D): C 175.597 175.597 175.659 -0.062 RESID 84 (D): CA 55.047 55.047 54.564 0.483 RESID 84 (D): CB 39.896 39.896 40.816 -0.920 RESID 84 (D): H 8.252 8.252 7.982 0.270 RESID 85 (K): N 116.410 116.410 114.978 1.432 RESID 85 (K): HA 3.173 3.173 3.452 -0.279 RESID 85 (K): C 176.856 176.856 175.276 1.580 RESID 85 (K): CA 55.973 55.973 56.960 -0.987 RESID 85 (K): CB 28.868 28.868 29.932 -1.064 RESID 85 (K): H 7.890 7.890 7.709 0.181 RESID 86 (S): N 112.295 112.295 114.750 -2.455 RESID 86 (S): HA 3.139 3.139 3.722 -0.583 RESID 86 (S): C 175.805 175.805 172.382 3.423 RESID 86 (S): CA 53.637 53.637 57.582 -3.945 RESID 86 (S): CB 60.736 60.736 61.842 -1.106 RESID 86 (S): H 7.327 7.327 7.264 0.063 RESID 87 (Y): N 120.962 120.962 126.211 -5.249 RESID 87 (Y): HA 4.305 4.305 4.294 0.011 RESID 87 (Y): C 177.064 177.064 175.266 1.798 RESID 87 (Y): CA 57.223 57.223 57.190 0.033 RESID 87 (Y): CB 36.353 36.353 37.613 -1.260 RESID 87 (Y): H 6.933 6.933 7.592 -0.659 RESID 88 (W): N 118.597 118.597 121.650 -3.053 RESID 88 (W): HA 4.851 4.851 4.838 0.013 RESID 88 (W): C 175.456 175.456 174.327 1.129 RESID 88 (W): CA 56.236 56.236 54.542 1.694 RESID 88 (W): CB 25.727 25.727 29.927 -4.200 RESID 88 (W): H 6.552 6.552 7.249 -0.697 RESID 89 (N): N 118.067 118.067 121.619 -3.552 RESID 89 (N): HA 5.049 5.049 4.802 0.247 RESID 89 (N): C 173.773 173.773 174.937 -1.164 RESID 89 (N): CA 55.456 55.456 54.117 1.339 RESID 89 (N): CB 39.197 39.197 37.979 1.218 RESID 89 (N): H 7.864 7.864 8.801 -0.937 RESID 90 (Q): N 125.392 125.392 121.210 4.182 RESID 90 (Q): HA 5.497 5.497 4.949 0.548 RESID 90 (Q): C 176.491 176.491 173.835 2.656 RESID 90 (Q): CA 55.460 55.460 54.389 1.071 RESID 90 (Q): CB 31.227 31.227 32.497 -1.270 RESID 90 (Q): H 7.904 7.904 8.324 -0.420 RESID 91 (V): N 114.434 114.434 120.384 -5.950 RESID 91 (V): HA 5.480 5.480 4.721 0.759 RESID 91 (V): C 174.248 174.248 172.389 1.859 RESID 91 (V): CA 59.006 59.006 59.417 -0.411 RESID 91 (V): CB 36.638 36.638 35.929 0.709 RESID 91 (V): H 9.585 9.585 9.010 0.575 RESID 92 (L): N 126.910 126.910 127.877 -0.967 RESID 92 (L): HA 4.069 4.069 4.727 -0.658 RESID 92 (L): C 177.696 177.696 174.957 2.739 RESID 92 (L): CA 52.844 52.844 52.098 0.746 RESID 92 (L): CB 42.947 42.947 44.366 -1.419 RESID 92 (L): H 8.941 8.941 8.478 0.463 RESID 93 (L): N 125.673 125.673 126.833 -1.160 RESID 93 (L): HA 4.400 4.400 4.489 -0.089 RESID 93 (L): C 177.291 177.291 176.834 0.457 RESID 93 (L): CA 54.951 54.951 55.016 -0.065 RESID 93 (L): CB 43.179 43.179 42.094 1.085 RESID 93 (L): H 8.038 8.038 8.518 -0.480 RESID 94 (Q): N 122.206 122.206 121.078 1.128 RESID 94 (Q): HA 4.237 4.237 4.195 0.042 RESID 94 (Q): C 178.246 178.246 177.083 1.163 RESID 94 (Q): CA 55.775 55.775 55.414 0.360 RESID 94 (Q): CB 29.255 29.255 29.636 -0.381 RESID 94 (Q): H 9.298 9.298 8.555 0.743 RESID 95 (K): N 122.668 122.668 122.267 0.401 RESID 95 (K): HA 3.966 3.966 3.845 0.121 RESID 95 (K): C 178.787 178.787 177.837 0.950 RESID 95 (K): CA 60.072 60.072 59.419 0.653 RESID 95 (K): CB 32.465 32.465 31.461 1.004 RESID 95 (K): H 8.645 8.645 8.808 -0.163 RESID 96 (D): N 116.775 116.775 115.024 1.751 RESID 96 (D): HA 4.580 4.580 4.574 0.006 RESID 96 (D): C 176.220 176.220 177.899 -1.679 RESID 96 (D): CA 56.346 56.346 55.871 0.475 RESID 96 (D): CB 40.557 40.557 39.986 0.571 RESID 96 (D): H 8.606 8.606 8.290 0.316 RESID 97 (D): N 118.213 118.213 120.653 -2.440 RESID 97 (D): HA 4.927 4.927 4.353 0.574 RESID 97 (D): C 176.954 176.954 178.321 -1.367 RESID 97 (D): CA 55.359 55.359 56.908 -1.549 RESID 97 (D): CB 42.324 42.324 40.723 1.601 RESID 97 (D): H 7.988 7.988 8.133 -0.145 RESID 98 (V): N 118.907 118.907 119.532 -0.625 RESID 98 (V): HA 3.416 3.416 3.604 -0.188 RESID 98 (V): C 176.470 176.470 177.747 -1.277 RESID 98 (V): CA 67.778 67.778 66.551 1.227 RESID 98 (V): CB 32.391 32.391 31.160 1.231 RESID 98 (V): H 7.098 7.098 8.625 -1.527 RESID 99 (K): N 117.909 117.909 120.242 -2.333 RESID 99 (K): HA 3.943 3.943 3.901 0.042 RESID 99 (K): C 178.762 178.762 178.588 0.174 RESID 99 (K): CA 60.145 60.145 59.785 0.360 RESID 99 (K): CB 32.012 32.012 32.102 -0.090 RESID 99 (K): H 8.304 8.304 7.602 0.702 RESID 100 (D): N 117.843 117.843 119.409 -1.566 RESID 100 (D): HA 4.478 4.478 4.466 0.012 RESID 100 (D): C 179.694 179.694 179.082 0.612 RESID 100 (D): CA 57.526 57.526 57.337 0.189 RESID 100 (D): CB 40.828 40.828 40.764 0.064 RESID 100 (D): H 8.024 8.024 7.641 0.383 RESID 101 (V): N 122.202 122.202 121.284 0.918 RESID 101 (V): HA 3.995 3.995 3.837 0.158 RESID 101 (V): C 178.533 178.533 177.825 0.708 RESID 101 (V): CA 67.002 67.002 66.641 0.361 RESID 101 (V): CB 32.037 32.037 31.890 0.146 RESID 101 (V): H 8.205 8.205 8.142 0.063 RESID 102 (L): N 118.798 118.798 119.355 -0.557 RESID 102 (L): HA 3.780 3.780 3.942 -0.162 RESID 102 (L): C 180.254 180.254 178.981 1.273 RESID 102 (L): CA 58.941 58.941 57.634 1.307 RESID 102 (L): CB 40.439 40.439 41.255 -0.816 RESID 102 (L): H 8.422 8.422 8.195 0.227 RESID 103 (E): N 116.915 116.915 120.111 -3.196 RESID 103 (E): HA 4.135 4.135 4.101 0.034 RESID 103 (E): C 180.910 180.910 179.150 1.760 RESID 103 (E): CA 59.403 59.403 58.687 0.716 RESID 103 (E): CB 29.731 29.731 29.664 0.067 RESID 103 (E): H 8.262 8.262 7.706 0.556 RESID 104 (S): N 117.866 117.866 116.938 0.928 RESID 104 (S): HA 4.216 4.216 4.066 0.150 RESID 104 (S): C 175.455 175.455 176.250 -0.795 RESID 104 (S): CA 62.019 62.019 62.318 -0.299 RESID 104 (S): CB 62.891 62.891 63.063 -0.172 RESID 104 (S): H 8.544 8.544 8.473 0.071 RESID 105 (Y): N 117.278 117.278 118.937 -1.659 RESID 105 (Y): HA 4.272 4.272 4.572 -0.300 RESID 105 (Y): C 174.750 174.750 175.251 -0.501 RESID 105 (Y): CA 59.859 59.859 57.935 1.924 RESID 105 (Y): CB 39.711 39.711 37.678 2.033 RESID 105 (Y): H 7.691 7.691 7.696 -0.005 RESID 106 (C): N 116.897 116.897 118.184 -1.287 RESID 106 (C): HA 3.895 3.895 4.050 -0.155 RESID 106 (C): C 174.056 174.056 173.889 0.167 RESID 106 (C): CA 59.610 59.610 59.535 0.075 RESID 106 (C): CB 25.032 25.032 25.859 -0.827 RESID 106 (C): H 7.862 7.862 8.428 -0.566 RESID 107 (I): N 118.885 118.885 121.460 -2.575 RESID 107 (I): HA 3.339 3.339 3.698 -0.359 RESID 107 (I): C 176.793 176.793 175.144 1.649 RESID 107 (I): CA 62.745 62.745 60.894 1.851 RESID 107 (I): CB 38.079 38.079 34.535 3.544 RESID 107 (I): H 7.707 7.707 7.720 -0.013 RESID 108 (V): N 123.983 123.983 124.246 -0.263 RESID 108 (V): HA 4.274 4.274 4.301 -0.027 RESID 108 (V): C 175.476 175.476 176.094 -0.618 RESID 108 (V): CA 61.624 61.624 62.017 -0.393 RESID 108 (V): CB 33.008 33.008 34.149 -1.141 RESID 108 (V): H 8.656 8.656 7.854 0.802 RESID 109 (G): N 110.120 110.120 108.826 1.294 RESID 109 (G): C 169.982 169.982 172.461 -2.479 RESID 109 (G): CA 44.603 44.603 44.475 0.128 RESID 109 (G): H 7.500 7.500 7.499 0.001 RESID 110 (F): N 115.276 115.276 122.454 -7.178 RESID 110 (F): HA 4.774 4.774 5.130 -0.356 RESID 110 (F): C 174.361 174.361 174.187 0.174 RESID 110 (F): CA 55.687 55.687 54.461 1.226 RESID 110 (F): CB 41.951 41.951 42.197 -0.246 RESID 110 (F): H 8.203 8.203 8.384 -0.181 RESID 111 (P): HA 5.359 5.359 3.324 2.035 RESID 111 (P): C 175.691 175.691 174.983 0.708 RESID 111 (P): CA 63.157 63.157 62.478 0.679 RESID 111 (P): CB 35.304 35.304 32.576 2.728 RESID 112 (H): N 123.708 123.708 123.753 -0.045 RESID 112 (H): HA 4.963 4.963 4.993 -0.030 RESID 112 (H): C 173.649 173.649 174.602 -0.953 RESID 112 (H): CA 57.074 57.074 54.825 2.249 RESID 112 (H): CB 32.197 32.197 29.472 2.725 RESID 112 (H): H 8.952 8.952 8.208 0.744 RESID 113 (I): N 128.596 128.596 128.686 -0.090 RESID 113 (I): HA 5.697 5.697 4.655 1.042 RESID 113 (I): C 176.130 176.130 174.730 1.400 RESID 113 (I): CA 60.995 60.995 60.383 0.612 RESID 113 (I): CB 38.055 38.055 38.833 -0.778 RESID 113 (I): H 8.808 8.808 7.856 0.952 RESID 114 (I): N 119.668 119.668 122.216 -2.548 RESID 114 (I): HA 4.973 4.973 4.954 0.019 RESID 114 (I): C 173.186 173.186 173.757 -0.571 RESID 114 (I): CA 58.730 58.730 58.282 0.448 RESID 114 (I): CB 42.540 42.540 41.985 0.555 RESID 114 (I): H 8.721 8.721 8.817 -0.096 RESID 115 (L): N 122.770 122.770 124.022 -1.252 RESID 115 (L): HA 5.275 5.275 5.526 -0.251 RESID 115 (L): C 173.601 173.601 174.759 -1.158 RESID 115 (L): CA 53.782 53.782 53.108 0.674 RESID 115 (L): CB 46.134 46.134 45.280 0.854 RESID 115 (L): H 8.665 8.665 8.807 -0.142 RESID 116 (V): N 130.411 130.411 127.623 2.788 RESID 116 (V): HA 4.858 4.858 5.088 -0.230 RESID 116 (V): C 174.565 174.565 175.293 -0.728 RESID 116 (V): CA 60.804 60.804 60.298 0.506 RESID 116 (V): CB 33.915 33.915 34.565 -0.650 RESID 116 (V): H 9.472 9.472 9.196 0.276 RESID 117 (D): N 127.896 127.896 126.699 1.197 RESID 117 (D): HA 4.392 4.392 4.552 -0.160 RESID 117 (D): C 176.567 176.567 176.245 0.322 RESID 117 (D): CA 52.600 52.600 52.061 0.539 RESID 117 (D): CB 40.584 40.584 39.953 0.631 RESID 117 (D): H 9.429 9.429 8.636 0.793 RESID 118 (P): HA 4.194 4.194 4.031 0.163 RESID 118 (P): C 177.534 177.534 177.873 -0.339 RESID 118 (P): CA 65.165 65.165 65.190 -0.025 RESID 118 (P): CB 32.813 32.813 31.729 1.084 RESID 119 (E): N 114.015 114.015 117.305 -3.290 RESID 119 (E): HA 4.339 4.339 4.144 0.195 RESID 119 (E): C 176.722 176.722 177.210 -0.488 RESID 119 (E): CA 55.639 55.639 57.138 -1.499 RESID 119 (E): CB 30.577 30.577 29.935 0.642 RESID 119 (E): H 7.733 7.733 7.988 -0.255 RESID 120 (G): N 108.218 108.218 108.568 -0.350 RESID 120 (G): C 174.110 174.110 173.146 0.964 RESID 120 (G): CA 45.396 45.396 45.195 0.201 RESID 120 (G): H 8.588 8.588 8.465 0.123 RESID 121 (K): N 121.778 121.778 119.483 2.295 RESID 121 (K): HA 4.859 4.859 5.012 -0.153 RESID 121 (K): C 176.458 176.458 175.540 0.918 RESID 121 (K): CA 54.962 54.962 54.371 0.591 RESID 121 (K): CB 33.452 33.452 35.817 -2.365 RESID 121 (K): H 8.600 8.600 8.176 0.424 RESID 122 (I): N 122.058 122.058 123.249 -1.191 RESID 122 (I): HA 4.272 4.272 4.337 -0.065 RESID 122 (I): C 177.084 177.084 176.197 0.887 RESID 122 (I): CA 62.819 62.819 62.556 0.263 RESID 122 (I): CB 38.648 38.648 37.337 1.311 RESID 122 (I): H 9.006 9.006 8.478 0.528 RESID 123 (V): N 120.561 120.561 129.803 -9.242 RESID 123 (V): HA 4.755 4.755 4.143 0.612 RESID 123 (V): C 175.584 175.584 174.586 0.998 RESID 123 (V): CA 61.151 61.151 62.158 -1.007 RESID 123 (V): CB 33.401 33.401 33.077 0.324 RESID 123 (V): H 9.054 9.054 8.836 0.218 RESID 124 (A): N 121.102 121.102 120.861 0.241 RESID 124 (A): HA 4.657 4.657 4.752 -0.095 RESID 124 (A): C 174.832 174.832 174.716 0.116 RESID 124 (A): CA 52.460 52.460 51.552 0.908 RESID 124 (A): CB 22.830 22.830 21.505 1.325 RESID 124 (A): H 7.793 7.793 7.428 0.365 RESID 125 (K): N 117.637 117.637 118.545 -0.908 RESID 125 (K): HA 5.033 5.033 5.151 -0.118 RESID 125 (K): C 173.417 173.417 175.755 -2.338 RESID 125 (K): CA 55.141 55.141 55.170 -0.029 RESID 125 (K): CB 36.651 36.651 35.863 0.788 RESID 125 (K): H 8.872 8.872 8.215 0.657 RESID 126 (E): N 115.236 115.236 114.614 0.622 RESID 126 (E): HA 3.998 3.998 3.912 0.086 RESID 126 (E): C 175.998 175.998 175.486 0.512 RESID 126 (E): CA 56.962 56.962 57.627 -0.665 RESID 126 (E): CB 26.435 26.435 27.217 -0.782 RESID 126 (E): H 7.941 7.941 8.443 -0.502 RESID 127 (L): N 118.584 118.584 119.541 -0.957 RESID 127 (L): HA 4.382 4.382 4.129 0.253 RESID 127 (L): C 176.766 176.766 176.364 0.402 RESID 127 (L): CA 54.609 54.609 55.651 -1.042 RESID 127 (L): CB 43.963 43.963 42.286 1.677 RESID 127 (L): H 7.300 7.300 7.159 0.141 RESID 128 (R): N 118.625 118.625 120.975 -2.350 RESID 128 (R): HA 4.475 4.475 4.843 -0.368 RESID 128 (R): C 177.113 177.113 177.095 0.018 RESID 128 (R): CA 53.390 53.390 54.180 -0.790 RESID 128 (R): CB 34.612 34.612 33.254 1.358 RESID 128 (R): H 7.929 7.929 8.076 -0.147 RESID 129 (G): N 114.010 114.010 113.844 0.166 RESID 129 (G): C 175.931 175.931 174.769 1.162 RESID 129 (G): CA 45.461 45.461 47.132 -1.671 RESID 129 (G): H 10.649 10.649 9.623 1.026 RESID 130 (D): N 123.975 123.975 121.980 1.995 RESID 130 (D): HA 4.532 4.532 4.478 0.054 RESID 130 (D): C 177.507 177.507 177.907 -0.400 RESID 130 (D): CA 57.372 57.372 56.677 0.695 RESID 130 (D): CB 40.903 40.903 40.274 0.629 RESID 130 (D): H 8.540 8.540 8.463 0.077 RESID 131 (D): N 116.806 116.806 120.932 -4.126 RESID 131 (D): HA 4.570 4.570 4.549 0.021 RESID 131 (D): C 179.038 179.038 178.633 0.405 RESID 131 (D): CA 56.983 56.983 56.266 0.717 RESID 131 (D): CB 40.934 40.934 40.911 0.023 RESID 131 (D): H 7.907 7.907 8.271 -0.364 RESID 132 (L): N 123.869 123.869 120.881 2.988 RESID 132 (L): HA 3.791 3.791 3.868 -0.077 RESID 132 (L): C 176.343 176.343 178.461 -2.118 RESID 132 (L): CA 59.784 59.784 58.466 1.318 RESID 132 (L): CB 41.768 41.768 41.412 0.356 RESID 132 (L): H 7.542 7.542 7.582 -0.040 RESID 133 (Y): N 120.042 120.042 118.637 1.405 RESID 133 (Y): HA 3.996 3.996 4.179 -0.183 RESID 133 (Y): C 177.426 177.426 177.641 -0.215 RESID 133 (Y): CA 62.133 62.133 61.912 0.221 RESID 133 (Y): CB 38.576 38.576 38.390 0.186 RESID 133 (Y): H 7.384 7.384 7.742 -0.358 RESID 134 (N): N 114.936 114.936 117.077 -2.141 RESID 134 (N): HA 4.403 4.403 4.584 -0.181 RESID 134 (N): C 178.703 178.703 178.135 0.568 RESID 134 (N): CA 55.809 55.809 56.551 -0.742 RESID 134 (N): CB 38.208 38.208 38.022 0.186 RESID 134 (N): H 8.399 8.399 8.811 -0.412 RESID 135 (T): N 117.387 117.387 117.547 -0.160 RESID 135 (T): HA 3.920 3.920 4.174 -0.254 RESID 135 (T): C 175.323 175.323 176.081 -0.758 RESID 135 (T): CA 67.402 67.402 67.135 0.268 RESID 135 (T): CB 68.111 68.111 68.829 -0.718 RESID 135 (T): H 8.265 8.265 8.419 -0.154 RESID 136 (V): N 121.207 121.207 121.674 -0.467 RESID 136 (V): HA 3.015 3.015 3.212 -0.197 RESID 136 (V): C 176.457 176.457 177.201 -0.744 RESID 136 (V): CA 68.272 68.272 66.371 1.901 RESID 136 (V): CB 30.941 30.941 30.445 0.496 RESID 136 (V): H 7.595 7.595 7.298 0.297 RESID 137 (E): N 118.266 118.266 119.042 -0.776 RESID 137 (E): HA 2.682 2.682 4.014 -1.332 RESID 137 (E): C 177.482 177.482 177.959 -0.477 RESID 137 (E): CA 59.930 59.930 59.027 0.903 RESID 137 (E): CB 29.782 29.782 29.307 0.475 RESID 137 (E): H 8.114 8.114 8.080 0.034 RESID 138 (K): N 116.431 116.431 118.641 -2.210 RESID 138 (K): HA 3.768 3.768 3.910 -0.142 RESID 138 (K): C 179.193 179.193 178.815 0.378 RESID 138 (K): CA 59.040 59.040 59.456 -0.416 RESID 138 (K): CB 32.158 32.158 32.440 -0.281 RESID 138 (K): H 7.133 7.133 7.558 -0.425 RESID 139 (F): N 116.336 116.336 116.673 -0.337 RESID 139 (F): HA 4.010 4.010 4.386 -0.376 RESID 139 (F): C 177.855 177.855 177.786 0.069 RESID 139 (F): CA 62.384 62.384 61.827 0.557 RESID 139 (F): CB 39.352 39.352 39.711 -0.359 RESID 139 (F): H 7.338 7.338 8.147 -0.809 RESID 140 (V): N 116.491 116.491 117.757 -1.266 RESID 140 (V): HA 3.524 3.524 3.240 0.284 RESID 140 (V): C 177.747 177.747 177.598 0.149 RESID 140 (V): CA 65.242 65.242 65.624 -0.382 RESID 140 (V): CB 31.390 31.390 31.470 -0.080 RESID 140 (V): H 8.332 8.332 8.013 0.319 RESID 141 (N): N 116.956 116.956 117.451 -0.495 RESID 141 (N): HA 4.826 4.826 4.544 0.282 RESID 141 (N): C 176.997 176.997 175.676 1.321 RESID 141 (N): CA 53.677 53.677 54.473 -0.796 RESID 141 (N): CB 38.448 38.448 38.783 -0.335 RESID 141 (N): H 7.862 7.862 7.594 0.268 RESID 142 (G): N 107.938 107.938 106.441 1.497 RESID 142 (G): C 174.336 174.336 173.091 1.245 RESID 142 (G): CA 45.985 45.985 43.807 2.178 RESID 142 (G): H 7.466 7.466 7.596 -0.130 RESID 143 (A): N 123.441 123.441 122.879 0.562 RESID 143 (A): HA 4.341 4.341 4.190 0.151 RESID 143 (A): C 178.212 178.212 176.623 1.589 RESID 143 (A): CA 52.826 52.826 52.078 0.748 RESID 143 (A): CB 19.244 19.244 18.254 0.990 RESID 143 (A): H 7.950 7.950 8.355 -0.405 RESID 144 (K): N 120.149 120.149 124.560 -4.411 RESID 144 (K): HA 4.295 4.295 4.471 -0.176 RESID 144 (K): C 176.945 176.945 175.965 0.980 RESID 144 (K): CA 56.519 56.519 54.383 2.136 RESID 144 (K): CB 33.030 33.030 34.206 -1.176 RESID 144 (K): H 8.187 8.187 7.595 0.592 RESID 145 (E): N 120.992 120.992 122.591 -1.599 RESID 145 (E): HA 4.295 4.295 3.840 0.455 RESID 145 (E): C 177.116 177.116 176.656 0.460 RESID 145 (E): CA 56.903 56.903 57.966 -1.063 RESID 145 (E): CB 30.242 30.242 28.333 1.909 RESID 145 (E): H 8.363 8.363 9.252 -0.889 RESID 146 (G): N 109.467 109.467 106.402 3.065 RESID 146 (G): C 174.108 174.108 174.600 -0.492 RESID 146 (G): CA 45.401 45.401 45.242 0.159 RESID 146 (G): H 8.371 8.371 8.213 0.158 RESID 151 (H): HA 4.609 4.609 4.338 0.271 RESID 151 (H): C 174.258 174.258 175.406 -1.148 RESID 151 (H): CA 56.165 56.165 57.824 -1.659 RESID 151 (H): CB 30.833 30.833 30.570 0.263 N HA C CA CB H RESID 3 (L): ----- -0.255 1.466 0.201 0.266 ----- RESID 4 (A): 6.178 -0.311 3.429 0.404 -1.274 0.578 RESID 5 (T): ----- -0.582 -0.782 1.027 -0.565 ----- RESID 6 (G): -1.277 ----- -0.009 -0.293 ----- 0.374 RESID 7 (S): -2.571 -0.113 -0.438 0.970 -0.393 -0.114 RESID 8 (V): 0.928 -0.288 0.897 2.174 -0.731 0.347 RESID 9 (A): 1.182 -0.395 -0.174 0.992 -0.594 -0.365 RESID 10 (P): ----- -0.035 -0.950 0.331 -0.054 ----- RESID 11 (A): -1.678 -0.011 0.409 1.778 0.364 -0.063 RESID 12 (I): -7.257 0.052 -0.617 1.562 5.925 -0.247 RESID 13 (T): -1.953 -0.207 -1.230 1.093 1.285 -0.350 RESID 14 (G): -1.247 ----- -2.098 1.423 ----- -0.762 RESID 15 (I): -0.385 -0.143 0.673 -1.645 -1.056 -0.443 RESID 16 (D): 0.556 0.334 1.124 0.632 -0.959 0.473 RESID 17 (L): -2.378 0.015 0.415 0.701 1.034 -0.829 RESID 18 (K): 1.116 0.251 -0.639 -1.061 0.104 -0.356 RESID 19 (G): 0.620 ----- 0.609 0.376 ----- -0.143 RESID 20 (N): 2.013 -0.066 0.396 0.300 -1.746 0.875 RESID 21 (S): 0.125 -0.147 0.367 0.575 0.202 0.128 RESID 22 (V): 1.334 0.066 1.181 1.313 1.293 0.083 RESID 23 (S): 7.150 0.227 -0.645 -0.045 1.106 0.477 RESID 24 (L): 4.311 -0.549 2.207 2.085 -0.247 -0.048 RESID 25 (N): -2.826 -0.167 -0.684 -0.570 1.204 -0.289 RESID 26 (D): 0.441 -0.095 -0.021 0.135 -0.931 -0.308 RESID 27 (F): 1.078 0.023 -1.114 -0.320 0.818 0.110 RESID 28 (K): -2.527 0.338 2.146 1.173 2.145 -0.640 RESID 29 (G): 4.989 ----- 1.027 -0.032 ----- 0.565 RESID 30 (K): 2.055 -0.038 2.429 -0.073 -1.998 0.829 RESID 31 (Y): -1.136 -0.319 -0.155 2.074 2.112 -0.622 RESID 32 (V): -3.054 -0.449 1.869 0.477 0.671 0.146 RESID 33 (L): -0.955 0.012 -0.387 0.027 0.794 -0.495 RESID 34 (V): 0.826 0.105 -0.757 1.020 1.330 0.247 RESID 35 (D): -2.958 0.452 -0.933 -0.956 -1.181 -0.184 RESID 36 (F): 2.940 0.406 -0.402 -0.187 0.483 0.789 RESID 37 (W): -2.720 0.419 -1.741 0.563 -0.300 0.149 RESID 38 (F): -3.765 -0.804 1.107 0.134 -1.233 -1.097 RESID 39 (A): 1.626 -0.230 0.462 0.676 0.998 0.743 RESID 40 (G): -1.948 ----- -0.780 0.073 ----- 0.253 RESID 41 (C): 3.926 0.218 1.112 -0.331 0.220 -0.090 RESID 42 (S): ----- -0.335 ----- 0.279 -0.188 ----- RESID 43 (W): 7.780 -0.090 2.445 1.116 -0.597 ----- RESID 44 (C): 4.728 0.266 2.092 1.335 2.418 1.843 RESID 45 (R): -0.662 0.067 2.897 -0.563 -1.742 0.340 RESID 46 (K): 1.681 0.208 0.413 0.634 0.629 0.434 RESID 47 (E): -1.465 0.212 0.732 -0.146 0.381 0.025 RESID 48 (T): -2.878 -0.066 -2.236 0.669 0.225 0.130 RESID 49 (P): ----- 0.105 1.331 0.354 -0.062 ----- RESID 50 (Y): 0.499 -0.204 1.407 -0.771 0.153 -0.195 RESID 51 (L): 3.394 -0.203 -0.932 0.485 1.011 -0.172 RESID 52 (L): 0.398 0.133 0.230 0.246 1.078 0.656 RESID 53 (K): -0.356 0.188 0.928 -0.405 0.935 -0.511 RESID 54 (T): 0.698 -0.329 -1.358 0.706 -0.316 -0.308 RESID 55 (Y): -0.520 -0.106 -0.467 1.045 0.813 0.386 RESID 56 (N): -3.428 -0.063 0.570 0.415 -0.524 0.368 RESID 57 (A): -1.224 0.038 2.248 0.337 0.322 -0.081 RESID 58 (F): -2.612 0.284 0.565 0.404 0.902 -0.267 RESID 59 (K): -0.813 0.558 -0.611 -0.534 -1.091 0.728 RESID 60 (D): 0.331 0.532 -1.121 -1.785 0.221 0.041 RESID 61 (K): 1.131 0.547 -1.584 -3.309 -0.106 -0.053 RESID 62 (G): ----- ----- 1.589 1.714 ----- ----- RESID 63 (F): -1.208 0.128 0.490 -0.067 -0.299 -0.750 RESID 64 (T): 0.329 -0.435 -1.952 -0.804 -2.742 -0.141 RESID 65 (I): -5.679 0.567 -0.760 -0.958 1.146 -1.228 RESID 66 (Y): 3.783 0.042 -0.692 -0.375 0.842 -0.139 RESID 67 (G): -1.410 ----- 0.136 0.519 ----- 0.287 RESID 68 (V): -0.535 -0.796 0.050 1.460 -0.197 0.828 RESID 69 (S): -4.682 0.077 2.444 -0.840 -1.428 -0.940 RESID 70 (T): -2.360 -0.113 1.564 0.080 -2.268 -0.434 RESID 71 (D): 3.245 -0.470 -1.104 3.849 -0.037 1.116 RESID 72 (R): 0.192 0.096 0.333 -0.956 0.429 -0.451 RESID 73 (R): 1.091 0.058 0.949 -0.431 -2.379 0.902 RESID 74 (E): 4.617 -0.001 0.353 -0.543 0.219 0.079 RESID 75 (E): -1.299 -0.107 0.072 1.152 0.568 0.878 RESID 76 (D): -1.415 -0.109 -0.282 -0.981 0.042 -1.566 RESID 77 (W): 0.639 -0.077 -1.240 -0.384 -0.946 -1.009 RESID 78 (K): -2.507 -0.160 0.269 1.663 1.609 0.049 RESID 79 (K): -1.344 0.010 -0.494 0.205 0.151 -0.492 RESID 80 (A): -1.419 -0.397 -1.427 0.216 0.356 -0.617 RESID 81 (I): -0.676 0.069 0.476 -0.585 0.785 -0.297 RESID 82 (E): -3.055 0.154 0.795 -0.182 0.455 -0.254 RESID 83 (E): 0.225 -0.146 0.165 0.103 0.292 0.334 RESID 84 (D): 1.537 -0.178 -0.062 0.483 -0.920 0.270 RESID 85 (K): 1.432 -0.279 1.580 -0.987 -1.064 0.181 RESID 86 (S): -2.455 -0.583 3.423 -3.945 -1.106 0.063 RESID 87 (Y): -5.249 0.011 1.798 0.033 -1.260 -0.659 RESID 88 (W): -3.053 0.013 1.129 1.694 -4.200 -0.697 RESID 89 (N): -3.552 0.247 -1.164 1.339 1.218 -0.937 RESID 90 (Q): 4.182 0.548 2.656 1.071 -1.270 -0.420 RESID 91 (V): -5.950 0.759 1.859 -0.411 0.709 0.575 RESID 92 (L): -0.967 -0.658 2.739 0.746 -1.419 0.463 RESID 93 (L): -1.160 -0.089 0.457 -0.065 1.085 -0.480 RESID 94 (Q): 1.128 0.042 1.163 0.360 -0.381 0.743 RESID 95 (K): 0.401 0.121 0.950 0.653 1.004 -0.163 RESID 96 (D): 1.751 0.006 -1.679 0.475 0.571 0.316 RESID 97 (D): -2.440 0.574 -1.367 -1.549 1.601 -0.145 RESID 98 (V): -0.625 -0.188 -1.277 1.227 1.231 -1.527 RESID 99 (K): -2.333 0.042 0.174 0.360 -0.090 0.702 RESID 100 (D): -1.566 0.012 0.612 0.189 0.064 0.383 RESID 101 (V): 0.918 0.158 0.708 0.361 0.146 0.063 RESID 102 (L): -0.557 -0.162 1.273 1.307 -0.816 0.227 RESID 103 (E): -3.196 0.034 1.760 0.716 0.067 0.556 RESID 104 (S): 0.928 0.150 -0.795 -0.299 -0.172 0.071 RESID 105 (Y): -1.659 -0.300 -0.501 1.924 2.033 -0.005 RESID 106 (C): -1.287 -0.155 0.167 0.075 -0.827 -0.566 RESID 107 (I): -2.575 -0.359 1.649 1.851 3.544 -0.013 RESID 108 (V): -0.263 -0.027 -0.618 -0.393 -1.141 0.802 RESID 109 (G): 1.294 ----- -2.479 0.128 ----- 0.001 RESID 110 (F): -7.178 -0.356 0.174 1.226 -0.246 -0.181 RESID 111 (P): ----- 2.035 0.708 0.679 2.728 ----- RESID 112 (H): -0.045 -0.030 -0.953 2.249 2.725 0.744 RESID 113 (I): -0.090 1.042 1.400 0.612 -0.778 0.952 RESID 114 (I): -2.548 0.019 -0.571 0.448 0.555 -0.096 RESID 115 (L): -1.252 -0.251 -1.158 0.674 0.854 -0.142 RESID 116 (V): 2.788 -0.230 -0.728 0.506 -0.650 0.276 RESID 117 (D): 1.197 -0.160 0.322 0.539 0.631 0.793 RESID 118 (P): ----- 0.163 -0.339 -0.025 1.084 ----- RESID 119 (E): -3.290 0.195 -0.488 -1.499 0.642 -0.255 RESID 120 (G): -0.350 ----- 0.964 0.201 ----- 0.123 RESID 121 (K): 2.295 -0.153 0.918 0.591 -2.365 0.424 RESID 122 (I): -1.191 -0.065 0.887 0.263 1.311 0.528 RESID 123 (V): -9.242 0.612 0.998 -1.007 0.324 0.218 RESID 124 (A): 0.241 -0.095 0.116 0.908 1.325 0.365 RESID 125 (K): -0.908 -0.118 -2.338 -0.029 0.788 0.657 RESID 126 (E): 0.622 0.086 0.512 -0.665 -0.782 -0.502 RESID 127 (L): -0.957 0.253 0.402 -1.042 1.677 0.141 RESID 128 (R): -2.350 -0.368 0.018 -0.790 1.358 -0.147 RESID 129 (G): 0.166 ----- 1.162 -1.671 ----- 1.026 RESID 130 (D): 1.995 0.054 -0.400 0.695 0.629 0.077 RESID 131 (D): -4.126 0.021 0.405 0.717 0.023 -0.364 RESID 132 (L): 2.988 -0.077 -2.118 1.318 0.356 -0.040 RESID 133 (Y): 1.405 -0.183 -0.215 0.221 0.186 -0.358 RESID 134 (N): -2.141 -0.181 0.568 -0.742 0.186 -0.412 RESID 135 (T): -0.160 -0.254 -0.758 0.268 -0.718 -0.154 RESID 136 (V): -0.467 -0.197 -0.744 1.901 0.496 0.297 RESID 137 (E): -0.776 -1.332 -0.477 0.903 0.475 0.034 RESID 138 (K): -2.210 -0.142 0.378 -0.416 -0.281 -0.425 RESID 139 (F): -0.337 -0.376 0.069 0.557 -0.359 -0.809 RESID 140 (V): -1.266 0.284 0.149 -0.382 -0.080 0.319 RESID 141 (N): -0.495 0.282 1.321 -0.796 -0.335 0.268 RESID 142 (G): 1.497 ----- 1.245 2.178 ----- -0.130 RESID 143 (A): 0.562 0.151 1.589 0.748 0.990 -0.405 RESID 144 (K): -4.411 -0.176 0.980 2.136 -1.176 0.592 RESID 145 (E): -1.599 0.455 0.460 -1.063 1.909 -0.889 RESID 146 (G): 3.065 ----- -0.492 0.159 ----- 0.158 RESID 151 (H): ----- 0.271 -1.148 -1.659 0.263 ----- DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 136 Average Difference: 0.426 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 158 Average Difference: 0.006 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 144 Average Difference: -0.243 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 146 Average Difference: -0.271 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 134 Average Difference: -0.168 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 135 Average Difference: -0.013 +/- 0.552 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.808 -0.816 RESID 2 (S): CA 57.555 57.555 57.775 -0.220 RESID 2 (S): CB 64.977 64.977 64.965 0.012 RESID 3 (L): HA 4.439 4.439 3.925 0.514 RESID 3 (L): C 176.631 176.631 175.465 1.166 RESID 3 (L): CA 54.564 54.564 55.310 -0.746 RESID 3 (L): CB 42.724 42.724 42.028 0.696 RESID 4 (A): N 125.483 125.483 124.049 1.434 RESID 4 (A): HA 4.379 4.379 4.595 -0.216 RESID 4 (A): C 179.642 179.642 176.154 3.488 RESID 4 (A): CA 51.735 51.735 51.235 0.500 RESID 4 (A): CB 19.752 19.752 22.097 -2.345 RESID 4 (A): H 8.483 8.483 8.011 0.472 RESID 5 (T): HA 3.845 3.845 4.454 -0.609 RESID 5 (T): C 175.487 175.487 175.979 -0.492 RESID 5 (T): CA 64.531 64.531 63.174 1.357 RESID 5 (T): CB 68.108 68.108 68.308 -0.200 RESID 6 (G): N 114.298 114.298 115.482 -1.184 RESID 6 (G): C 174.324 174.324 173.824 0.500 RESID 6 (G): CA 44.835 44.835 44.725 0.110 RESID 6 (G): H 9.511 9.511 9.146 0.365 RESID 7 (S): N 115.270 115.270 116.928 -1.658 RESID 7 (S): HA 4.500 4.500 4.579 -0.079 RESID 7 (S): C 173.315 173.315 174.504 -1.189 RESID 7 (S): CA 58.915 58.915 58.093 0.822 RESID 7 (S): CB 64.308 64.308 64.574 -0.266 RESID 7 (S): H 7.736 7.736 7.851 -0.115 RESID 8 (V): N 123.708 123.708 124.946 -1.238 RESID 8 (V): HA 3.832 3.832 4.216 -0.384 RESID 8 (V): C 176.673 176.673 175.641 1.032 RESID 8 (V): CA 63.673 63.673 62.986 0.687 RESID 8 (V): CB 32.222 32.222 32.375 -0.153 RESID 8 (V): H 8.632 8.632 8.463 0.169 RESID 9 (A): N 133.040 133.040 130.734 2.306 RESID 9 (A): HA 4.263 4.263 4.556 -0.293 RESID 9 (A): C 175.404 175.404 175.388 0.016 RESID 9 (A): CA 50.955 50.955 49.792 1.163 RESID 9 (A): CB 18.030 18.030 18.637 -0.607 RESID 9 (A): H 8.448 8.448 8.408 0.040 RESID 10 (P): HA 4.331 4.331 4.429 -0.098 RESID 10 (P): C 175.071 175.071 176.257 -1.186 RESID 10 (P): CA 62.641 62.641 62.649 -0.008 RESID 10 (P): CB 32.324 32.324 32.511 -0.187 RESID 11 (A): N 124.172 124.172 124.722 -0.550 RESID 11 (A): HA 4.244 4.244 4.323 -0.079 RESID 11 (A): C 177.688 177.688 176.896 0.792 RESID 11 (A): CA 53.621 53.621 52.332 1.289 RESID 11 (A): CB 19.327 19.327 19.620 -0.293 RESID 11 (A): H 8.221 8.221 8.263 -0.042 RESID 12 (I): N 117.815 117.815 122.836 -5.021 RESID 12 (I): HA 4.328 4.328 4.295 0.033 RESID 12 (I): C 175.013 175.013 175.451 -0.438 RESID 12 (I): CA 62.166 62.166 59.685 2.481 RESID 12 (I): CB 44.290 44.290 38.719 5.571 RESID 12 (I): H 7.693 7.693 8.166 -0.473 RESID 13 (T): N 121.186 121.186 123.287 -2.101 RESID 13 (T): HA 4.840 4.840 4.930 -0.090 RESID 13 (T): C 172.625 172.625 173.751 -1.126 RESID 13 (T): CA 62.297 62.297 61.290 1.007 RESID 13 (T): CB 71.585 71.585 69.007 2.579 RESID 13 (T): H 8.363 8.363 8.855 -0.492 RESID 14 (G): N 110.785 110.785 111.901 -1.116 RESID 14 (G): C 170.040 170.040 172.111 -2.071 RESID 14 (G): CA 44.390 44.390 43.148 1.242 RESID 14 (G): H 7.993 7.993 9.137 -1.144 RESID 15 (I): N 119.088 119.088 123.028 -3.940 RESID 15 (I): HA 5.125 5.125 4.530 0.595 RESID 15 (I): C 176.359 176.359 175.573 0.786 RESID 15 (I): CA 58.614 58.614 61.349 -2.735 RESID 15 (I): CB 38.639 38.639 38.508 0.132 RESID 15 (I): H 7.973 7.973 8.883 -0.910 RESID 16 (D): N 126.633 126.633 127.508 -0.875 RESID 16 (D): HA 5.849 5.849 5.177 0.672 RESID 16 (D): C 179.190 179.190 178.024 1.166 RESID 16 (D): CA 52.880 52.880 53.613 -0.733 RESID 16 (D): CB 42.275 42.275 43.146 -0.871 RESID 16 (D): H 9.335 9.335 9.148 0.187 RESID 17 (L): N 116.648 116.648 120.696 -4.048 RESID 17 (L): HA 4.174 4.174 4.374 -0.200 RESID 17 (L): C 178.432 178.432 178.332 0.100 RESID 17 (L): CA 57.981 57.981 57.941 0.041 RESID 17 (L): CB 42.986 42.986 41.543 1.443 RESID 17 (L): H 8.071 8.071 9.094 -1.023 RESID 18 (K): N 117.401 117.401 119.022 -1.621 RESID 18 (K): HA 4.509 4.509 4.382 0.127 RESID 18 (K): C 176.793 176.793 177.144 -0.351 RESID 18 (K): CA 55.435 55.435 56.547 -1.112 RESID 18 (K): CB 33.063 33.063 32.904 0.159 RESID 18 (K): H 8.207 8.207 8.624 -0.417 RESID 19 (G): N 108.061 108.061 108.062 -0.001 RESID 19 (G): C 174.649 174.649 173.933 0.716 RESID 19 (G): CA 45.597 45.597 45.144 0.453 RESID 19 (G): H 8.099 8.099 8.405 -0.306 RESID 20 (N): N 121.012 121.012 119.299 1.713 RESID 20 (N): HA 4.905 4.905 4.832 0.073 RESID 20 (N): C 174.827 174.827 174.278 0.549 RESID 20 (N): CA 52.467 52.467 52.600 -0.133 RESID 20 (N): CB 39.676 39.676 40.451 -0.775 RESID 20 (N): H 8.945 8.945 7.870 1.075 RESID 21 (S): N 117.285 117.285 118.939 -1.654 RESID 21 (S): HA 5.000 5.000 4.604 0.396 RESID 21 (S): C 174.911 174.911 174.046 0.865 RESID 21 (S): CA 58.730 58.730 58.329 0.401 RESID 21 (S): CB 63.162 63.162 63.302 -0.140 RESID 21 (S): H 8.740 8.740 8.731 0.009 RESID 22 (V): N 128.665 128.665 128.655 0.010 RESID 22 (V): HA 4.380 4.380 4.413 -0.033 RESID 22 (V): C 176.276 176.276 174.792 1.484 RESID 22 (V): CA 62.953 62.953 60.991 1.962 RESID 22 (V): CB 35.582 35.582 35.645 -0.063 RESID 22 (V): H 9.125 9.125 9.107 0.018 RESID 23 (S): N 127.457 127.457 118.224 9.233 RESID 23 (S): HA 5.878 5.878 5.919 -0.041 RESID 23 (S): C 174.436 174.436 176.375 -1.939 RESID 23 (S): CA 57.101 57.101 56.086 1.015 RESID 23 (S): CB 66.078 66.078 64.907 1.171 RESID 23 (S): H 8.971 8.971 8.481 0.490 RESID 24 (L): N 126.734 126.734 118.712 8.022 RESID 24 (L): HA 3.467 3.467 3.983 -0.516 RESID 24 (L): C 179.852 179.852 177.583 2.269 RESID 24 (L): CA 58.203 58.203 57.342 0.861 RESID 24 (L): CB 41.978 41.978 41.227 0.751 RESID 24 (L): H 8.450 8.450 8.082 0.368 RESID 25 (N): N 115.642 115.642 117.689 -2.047 RESID 25 (N): HA 4.242 4.242 4.441 -0.199 RESID 25 (N): C 176.246 176.246 177.118 -0.872 RESID 25 (N): CA 55.370 55.370 54.876 0.494 RESID 25 (N): CB 38.771 38.771 37.045 1.726 RESID 25 (N): H 8.505 8.505 8.607 -0.102 RESID 26 (D): N 119.722 119.722 120.110 -0.388 RESID 26 (D): HA 4.205 4.205 4.253 -0.048 RESID 26 (D): C 176.708 176.708 176.313 0.395 RESID 26 (D): CA 56.525 56.525 57.080 -0.555 RESID 26 (D): CB 39.280 39.280 40.291 -1.011 RESID 26 (D): H 7.731 7.731 7.797 -0.066 RESID 27 (F): N 116.827 116.827 114.345 2.482 RESID 27 (F): HA 4.480 4.480 4.552 -0.072 RESID 27 (F): C 174.227 174.227 175.668 -1.441 RESID 27 (F): CA 57.071 57.071 57.312 -0.241 RESID 27 (F): CB 39.719 39.719 39.269 0.450 RESID 27 (F): H 7.390 7.390 7.367 0.023 RESID 28 (K): N 120.357 120.357 122.076 -1.719 RESID 28 (K): HA 4.387 4.387 4.058 0.329 RESID 28 (K): C 177.845 177.845 177.359 0.486 RESID 28 (K): CA 58.002 58.002 58.067 -0.065 RESID 28 (K): CB 32.544 32.544 32.768 -0.224 RESID 28 (K): H 6.883 6.883 7.360 -0.477 RESID 29 (G): N 112.653 112.653 111.360 1.293 RESID 29 (G): C 173.799 173.799 173.484 0.315 RESID 29 (G): CA 44.988 44.988 44.959 0.029 RESID 29 (G): H 8.930 8.930 8.472 0.458 RESID 30 (K): N 120.516 120.516 117.954 2.562 RESID 30 (K): HA 4.635 4.635 4.561 0.074 RESID 30 (K): C 176.505 176.505 175.005 1.500 RESID 30 (K): CA 55.180 55.180 54.414 0.766 RESID 30 (K): CB 34.857 34.857 35.819 -0.962 RESID 30 (K): H 8.098 8.098 7.335 0.763 RESID 31 (Y): N 117.383 117.383 120.397 -3.014 RESID 31 (Y): HA 4.654 4.654 4.899 -0.245 RESID 31 (Y): C 175.551 175.551 175.820 -0.269 RESID 31 (Y): CA 60.165 60.165 58.709 1.456 RESID 31 (Y): CB 41.193 41.193 38.587 2.606 RESID 31 (Y): H 8.263 8.263 8.755 -0.492 RESID 32 (V): N 120.900 120.900 125.178 -4.278 RESID 32 (V): HA 4.439 4.439 4.777 -0.338 RESID 32 (V): C 175.975 175.975 174.664 1.311 RESID 32 (V): CA 59.706 59.706 60.736 -1.030 RESID 32 (V): CB 35.507 35.507 33.572 1.935 RESID 32 (V): H 9.244 9.244 8.820 0.424 RESID 33 (L): N 130.058 130.058 130.536 -0.478 RESID 33 (L): HA 5.173 5.173 5.264 -0.091 RESID 33 (L): C 174.693 174.693 175.447 -0.754 RESID 33 (L): CA 53.348 53.348 53.192 0.156 RESID 33 (L): CB 44.321 44.321 43.585 0.736 RESID 33 (L): H 8.161 8.161 8.569 -0.408 RESID 34 (V): N 129.232 129.232 128.940 0.292 RESID 34 (V): HA 4.982 4.982 4.797 0.185 RESID 34 (V): C 174.285 174.285 174.690 -0.405 RESID 34 (V): CA 61.506 61.506 61.801 -0.295 RESID 34 (V): CB 32.378 32.378 33.113 -0.735 RESID 34 (V): H 9.296 9.296 9.144 0.152 RESID 35 (D): N 123.675 123.675 127.406 -3.731 RESID 35 (D): HA 5.349 5.349 5.402 -0.053 RESID 35 (D): C 174.258 174.258 174.665 -0.407 RESID 35 (D): CA 51.054 51.054 52.119 -1.065 RESID 35 (D): CB 40.462 40.462 44.635 -4.173 RESID 35 (D): H 8.015 8.015 8.689 -0.674 RESID 36 (F): N 126.959 126.959 124.727 2.232 RESID 36 (F): HA 5.935 5.935 5.683 0.252 RESID 36 (F): C 175.432 175.432 174.856 0.576 RESID 36 (F): CA 58.095 58.095 56.765 1.330 RESID 36 (F): CB 40.030 40.030 41.205 -1.175 RESID 36 (F): H 9.171 9.171 8.546 0.625 RESID 37 (W): N 120.839 120.839 121.106 -0.267 RESID 37 (W): HA 5.757 5.757 5.050 0.707 RESID 37 (W): C 172.412 172.412 173.029 -0.617 RESID 37 (W): CA 55.909 55.909 55.909 0.000 RESID 37 (W): CB 32.680 32.680 32.545 0.134 RESID 37 (W): H 9.280 9.280 8.640 0.640 RESID 38 (F): N 109.215 109.215 112.296 -3.081 RESID 38 (F): HA 3.933 3.933 4.782 -0.849 RESID 38 (F): C 176.141 176.141 175.170 0.971 RESID 38 (F): CA 57.011 57.011 56.928 0.083 RESID 38 (F): CB 39.619 39.619 40.614 -0.995 RESID 38 (F): H 7.062 7.062 8.384 -1.322 RESID 39 (A): N 125.193 125.193 123.884 1.309 RESID 39 (A): HA 4.065 4.065 4.080 -0.015 RESID 39 (A): C 179.349 179.349 178.889 0.460 RESID 39 (A): CA 56.064 56.064 55.298 0.766 RESID 39 (A): CB 19.897 19.897 19.015 0.882 RESID 39 (A): H 10.355 10.355 9.504 0.851 RESID 40 (G): N 103.437 103.437 107.907 -4.470 RESID 40 (G): C 172.732 172.732 174.678 -1.946 RESID 40 (G): CA 44.936 44.936 46.939 -2.003 RESID 40 (G): H 8.583 8.583 8.671 -0.088 RESID 41 (C): N 124.859 124.859 122.681 2.178 RESID 41 (C): HA 4.404 4.404 4.461 -0.057 RESID 41 (C): C 176.620 176.620 175.790 0.830 RESID 41 (C): CA 58.375 58.375 57.424 0.951 RESID 41 (C): CB 28.376 28.376 25.526 2.850 RESID 41 (C): H 6.946 6.946 6.597 0.349 RESID 42 (S): HA 4.040 4.040 4.191 -0.151 RESID 42 (S): CA 61.552 61.552 60.761 0.791 RESID 42 (S): CB 62.675 62.675 63.245 -0.570 RESID 43 (W): N 129.748 129.748 121.857 7.891 RESID 43 (W): HA 4.549 4.549 4.546 0.003 RESID 43 (W): C 180.400 180.400 178.662 1.738 RESID 43 (W): CA 60.249 60.249 58.636 1.613 RESID 43 (W): CB 29.592 29.592 29.266 0.326 RESID 44 (C): N 124.462 124.462 118.336 6.126 RESID 44 (C): HA 4.251 4.251 4.287 -0.036 RESID 44 (C): C 178.643 178.643 177.015 1.628 RESID 44 (C): CA 64.849 64.849 62.986 1.863 RESID 44 (C): CB 29.422 29.422 27.109 2.313 RESID 44 (C): H 9.591 9.591 7.861 1.730 RESID 45 (R): N 117.248 117.248 118.255 -1.007 RESID 45 (R): HA 4.176 4.176 4.196 -0.020 RESID 45 (R): C 180.302 180.302 178.167 2.135 RESID 45 (R): CA 56.943 56.943 57.945 -1.002 RESID 45 (R): CB 27.631 27.631 29.762 -2.131 RESID 45 (R): H 7.955 7.955 7.804 0.151 RESID 46 (K): N 120.318 120.318 118.870 1.448 RESID 46 (K): HA 4.272 4.272 4.202 0.070 RESID 46 (K): C 177.755 177.755 177.482 0.273 RESID 46 (K): CA 58.769 58.769 57.641 1.128 RESID 46 (K): CB 33.157 33.157 32.072 1.085 RESID 46 (K): H 8.129 8.129 7.492 0.637 RESID 47 (E): N 114.278 114.278 116.948 -2.670 RESID 47 (E): HA 4.891 4.891 4.924 -0.033 RESID 47 (E): C 178.701 178.701 177.755 0.946 RESID 47 (E): CA 56.554 56.554 57.330 -0.776 RESID 47 (E): CB 29.766 29.766 30.419 -0.653 RESID 47 (E): H 7.386 7.386 7.654 -0.268 RESID 48 (T): N 115.665 115.665 117.791 -2.126 RESID 48 (T): HA 4.048 4.048 4.319 -0.271 RESID 48 (T): C 172.392 172.392 174.452 -2.060 RESID 48 (T): CA 69.426 69.426 68.719 0.707 RESID 48 (T): CB 66.906 66.906 66.459 0.447 RESID 48 (T): H 7.810 7.810 7.678 0.132 RESID 49 (P): HA 4.289 4.289 4.239 0.050 RESID 49 (P): C 179.828 179.828 178.599 1.229 RESID 49 (P): CA 66.599 66.599 66.235 0.364 RESID 49 (P): CB 31.034 31.034 31.210 -0.176 RESID 50 (Y): N 116.950 116.950 115.956 0.994 RESID 50 (Y): HA 4.138 4.138 4.369 -0.231 RESID 50 (Y): C 179.488 179.488 178.409 1.079 RESID 50 (Y): CA 61.135 61.135 61.372 -0.237 RESID 50 (Y): CB 38.301 38.301 37.787 0.514 RESID 50 (Y): H 7.071 7.071 7.141 -0.070 RESID 51 (L): N 123.989 123.989 120.876 3.113 RESID 51 (L): HA 3.670 3.670 3.939 -0.269 RESID 51 (L): C 178.072 178.072 179.078 -1.006 RESID 51 (L): CA 58.676 58.676 58.071 0.605 RESID 51 (L): CB 42.617 42.617 41.564 1.053 RESID 51 (L): H 8.243 8.243 8.426 -0.183 RESID 52 (L): N 119.857 119.857 120.034 -0.177 RESID 52 (L): HA 4.327 4.327 4.325 0.002 RESID 52 (L): C 178.704 178.704 178.607 0.097 RESID 52 (L): CA 58.575 58.575 58.572 0.004 RESID 52 (L): CB 42.738 42.738 41.716 1.022 RESID 52 (L): H 9.085 9.085 8.653 0.432 RESID 53 (K): N 118.658 118.658 118.997 -0.339 RESID 53 (K): HA 4.109 4.109 4.019 0.090 RESID 53 (K): C 179.786 179.786 179.076 0.710 RESID 53 (K): CA 59.721 59.721 59.926 -0.205 RESID 53 (K): CB 33.159 33.159 32.309 0.850 RESID 53 (K): H 7.807 7.807 8.010 -0.203 RESID 54 (T): N 116.869 116.869 116.590 0.279 RESID 54 (T): HA 3.965 3.965 4.413 -0.448 RESID 54 (T): C 175.328 175.328 176.852 -1.524 RESID 54 (T): CA 67.683 67.683 67.075 0.608 RESID 54 (T): CB 68.452 68.452 68.900 -0.448 RESID 54 (T): H 7.771 7.771 8.170 -0.399 RESID 55 (Y): N 122.202 122.202 122.969 -0.767 RESID 55 (Y): HA 4.272 4.272 4.356 -0.084 RESID 55 (Y): C 176.809 176.809 177.469 -0.660 RESID 55 (Y): CA 62.737 62.737 61.957 0.780 RESID 55 (Y): CB 39.280 39.280 38.637 0.643 RESID 55 (Y): H 9.145 9.145 8.832 0.313 RESID 56 (N): N 113.858 113.858 117.367 -3.509 RESID 56 (N): HA 4.263 4.263 4.519 -0.256 RESID 56 (N): C 177.427 177.427 176.656 0.771 RESID 56 (N): CA 55.930 55.930 55.503 0.427 RESID 56 (N): CB 37.954 37.954 38.417 -0.463 RESID 56 (N): H 8.850 8.850 8.524 0.326 RESID 57 (A): N 118.829 118.829 120.186 -1.357 RESID 57 (A): HA 4.064 4.064 4.062 0.002 RESID 57 (A): C 180.445 180.445 178.033 2.412 RESID 57 (A): CA 54.351 54.351 54.423 -0.072 RESID 57 (A): CB 19.194 19.194 19.493 -0.299 RESID 57 (A): H 7.436 7.436 7.521 -0.085 RESID 58 (F): N 112.082 112.082 115.391 -3.309 RESID 58 (F): HA 4.921 4.921 4.696 0.225 RESID 58 (F): C 176.999 176.999 176.995 0.004 RESID 58 (F): CA 58.067 58.067 57.444 0.623 RESID 58 (F): CB 40.490 40.490 38.541 1.949 RESID 58 (F): H 7.480 7.480 8.250 -0.770 RESID 59 (K): N 120.666 120.666 119.599 1.067 RESID 59 (K): HA 4.803 4.803 3.874 0.929 RESID 59 (K): C 177.157 177.157 176.423 0.734 RESID 59 (K): CA 59.081 59.081 58.514 0.567 RESID 59 (K): CB 30.568 30.568 31.689 -1.121 RESID 59 (K): H 8.411 8.411 7.595 0.816 RESID 60 (D): N 118.908 118.908 116.300 2.608 RESID 60 (D): HA 5.125 5.125 4.780 0.345 RESID 60 (D): C 176.889 176.889 176.060 0.829 RESID 60 (D): CA 54.649 54.649 54.085 0.564 RESID 60 (D): CB 40.712 40.712 40.300 0.412 RESID 60 (D): H 8.574 8.574 8.265 0.309 RESID 61 (K): N 121.021 121.021 120.633 0.388 RESID 61 (K): HA 4.714 4.714 4.651 0.063 RESID 61 (K): C 175.968 175.968 176.353 -0.385 RESID 61 (K): CA 55.137 55.137 55.661 -0.524 RESID 61 (K): CB 33.078 33.078 32.633 0.445 RESID 61 (K): H 8.278 8.278 7.557 0.721 RESID 62 (G): C 173.837 173.837 173.604 0.233 RESID 62 (G): CA 47.050 47.050 45.261 1.789 RESID 63 (F): N 120.476 120.476 120.333 0.143 RESID 63 (F): HA 6.033 6.033 5.650 0.383 RESID 63 (F): C 173.613 173.613 173.355 0.258 RESID 63 (F): CA 55.850 55.850 56.338 -0.488 RESID 63 (F): CB 42.675 42.675 42.723 -0.048 RESID 63 (F): H 7.413 7.413 7.657 -0.244 RESID 64 (T): N 119.903 119.903 122.634 -2.731 RESID 64 (T): HA 4.097 4.097 4.803 -0.706 RESID 64 (T): C 170.397 170.397 172.785 -2.388 RESID 64 (T): CA 60.261 60.261 60.979 -0.718 RESID 64 (T): CB 69.507 69.507 72.046 -2.539 RESID 64 (T): H 7.665 7.665 8.479 -0.814 RESID 65 (I): N 117.277 117.277 126.253 -8.976 RESID 65 (I): HA 4.476 4.476 4.195 0.281 RESID 65 (I): C 173.056 173.056 175.100 -2.044 RESID 65 (I): CA 59.708 59.708 60.897 -1.189 RESID 65 (I): CB 39.845 39.845 38.427 1.418 RESID 65 (I): H 7.321 7.321 8.882 -1.561 RESID 66 (Y): N 131.968 131.968 130.349 1.619 RESID 66 (Y): HA 5.247 5.247 4.913 0.334 RESID 66 (Y): C 174.074 174.074 175.060 -0.986 RESID 66 (Y): CA 54.965 54.965 56.186 -1.221 RESID 66 (Y): CB 41.117 41.117 39.633 1.484 RESID 66 (Y): H 9.038 9.038 9.120 -0.082 RESID 67 (G): N 114.364 114.364 116.212 -1.848 RESID 67 (G): C 172.461 172.461 172.538 -0.077 RESID 67 (G): CA 45.000 45.000 44.654 0.346 RESID 67 (G): H 9.188 9.188 9.097 0.091 RESID 68 (V): N 126.938 126.938 120.717 6.221 RESID 68 (V): HA 4.136 4.136 5.069 -0.933 RESID 68 (V): C 173.822 173.822 173.613 0.209 RESID 68 (V): CA 61.498 61.498 58.217 3.281 RESID 68 (V): CB 33.558 33.558 32.779 0.779 RESID 68 (V): H 9.309 9.309 8.910 0.399 RESID 69 (S): N 118.813 118.813 120.349 -1.536 RESID 69 (S): HA 5.527 5.527 4.984 0.543 RESID 69 (S): C 175.753 175.753 173.540 2.213 RESID 69 (S): CA 54.407 54.407 55.226 -0.819 RESID 69 (S): CB 63.630 63.630 64.372 -0.742 RESID 69 (S): H 8.124 8.124 8.463 -0.339 RESID 70 (T): N 113.861 113.861 122.086 -8.225 RESID 70 (T): HA 4.381 4.381 4.286 0.095 RESID 70 (T): C 175.001 175.001 173.886 1.115 RESID 70 (T): CA 60.259 60.259 59.841 0.418 RESID 70 (T): CB 67.291 67.291 68.178 -0.887 RESID 70 (T): H 7.656 7.656 7.978 -0.322 RESID 71 (D): N 125.133 125.133 122.311 2.822 RESID 71 (D): HA 4.070 4.070 4.531 -0.461 RESID 71 (D): C 175.685 175.685 177.380 -1.695 RESID 71 (D): CA 57.612 57.612 54.697 2.915 RESID 71 (D): CB 42.369 42.369 42.092 0.277 RESID 71 (D): H 8.931 8.931 7.174 1.757 RESID 72 (R): N 118.814 118.814 119.326 -0.512 RESID 72 (R): HA 4.195 4.195 4.113 0.082 RESID 72 (R): C 177.300 177.300 176.200 1.100 RESID 72 (R): CA 56.809 56.809 58.544 -1.735 RESID 72 (R): CB 31.111 31.111 30.914 0.197 RESID 72 (R): H 8.057 8.057 8.655 -0.598 RESID 73 (R): N 118.174 118.174 116.462 1.712 RESID 73 (R): HA 4.754 4.754 4.526 0.228 RESID 73 (R): C 176.503 176.503 175.440 1.063 RESID 73 (R): CA 54.536 54.536 55.071 -0.535 RESID 73 (R): CB 31.028 31.028 32.653 -1.625 RESID 73 (R): H 8.639 8.639 7.593 1.046 RESID 74 (E): N 127.609 127.609 124.294 3.315 RESID 74 (E): HA 4.079 4.079 4.144 -0.065 RESID 74 (E): C 178.107 178.107 177.822 0.285 RESID 74 (E): CA 59.785 59.785 60.675 -0.890 RESID 74 (E): CB 30.098 30.098 29.927 0.171 RESID 74 (E): H 9.129 9.129 9.058 0.071 RESID 75 (E): N 117.874 117.874 119.117 -1.243 RESID 75 (E): HA 4.100 4.100 4.114 -0.014 RESID 75 (E): C 178.993 178.993 178.665 0.328 RESID 75 (E): CA 60.127 60.127 59.932 0.195 RESID 75 (E): CB 29.291 29.291 28.875 0.416 RESID 75 (E): H 9.745 9.745 8.797 0.948 RESID 76 (D): N 119.182 119.182 119.695 -0.513 RESID 76 (D): HA 4.366 4.366 4.454 -0.088 RESID 76 (D): C 178.107 178.107 178.063 0.044 RESID 76 (D): CA 56.973 56.973 57.442 -0.469 RESID 76 (D): CB 40.520 40.520 40.559 -0.039 RESID 76 (D): H 7.004 7.004 8.345 -1.341 RESID 77 (W): N 123.008 123.008 122.556 0.452 RESID 77 (W): HA 4.149 4.149 4.358 -0.209 RESID 77 (W): C 176.236 176.236 178.265 -2.029 RESID 77 (W): CA 60.483 60.483 60.964 -0.481 RESID 77 (W): CB 28.535 28.535 29.164 -0.629 RESID 77 (W): H 7.112 7.112 8.578 -1.466 RESID 78 (K): N 115.727 115.727 118.591 -2.864 RESID 78 (K): HA 3.245 3.245 3.246 -0.001 RESID 78 (K): C 179.426 179.426 178.764 0.662 RESID 78 (K): CA 60.432 60.432 59.908 0.524 RESID 78 (K): CB 32.745 32.745 31.769 0.976 RESID 78 (K): H 8.431 8.431 8.628 -0.197 RESID 79 (K): N 118.321 118.321 119.488 -1.167 RESID 79 (K): HA 4.020 4.020 3.908 0.112 RESID 79 (K): C 178.239 178.239 178.488 -0.249 RESID 79 (K): CA 59.067 59.067 59.383 -0.316 RESID 79 (K): CB 32.463 32.463 32.474 -0.011 RESID 79 (K): H 7.690 7.690 7.933 -0.243 RESID 80 (A): N 120.679 120.679 122.332 -1.653 RESID 80 (A): HA 4.155 4.155 4.139 0.016 RESID 80 (A): C 178.811 178.811 179.623 -0.812 RESID 80 (A): CA 55.087 55.087 55.092 -0.005 RESID 80 (A): CB 18.758 18.758 18.434 0.324 RESID 80 (A): H 7.560 7.560 8.128 -0.568 RESID 81 (I): N 118.019 118.019 119.066 -1.047 RESID 81 (I): HA 3.402 3.402 3.436 -0.034 RESID 81 (I): C 178.113 178.113 178.002 0.111 RESID 81 (I): CA 64.520 64.520 64.775 -0.255 RESID 81 (I): CB 38.204 38.204 37.334 0.869 RESID 81 (I): H 7.514 7.514 8.020 -0.506 RESID 82 (E): N 117.252 117.252 119.593 -2.341 RESID 82 (E): HA 4.094 4.094 3.811 0.283 RESID 82 (E): C 179.558 179.558 178.619 0.939 RESID 82 (E): CA 58.580 58.580 58.635 -0.055 RESID 82 (E): CB 29.383 29.383 29.015 0.368 RESID 82 (E): H 7.401 7.401 7.448 -0.047 RESID 83 (E): N 119.340 119.340 118.919 0.421 RESID 83 (E): HA 3.898 3.898 3.934 -0.036 RESID 83 (E): C 178.740 178.740 179.042 -0.302 RESID 83 (E): CA 58.999 58.999 59.025 -0.026 RESID 83 (E): CB 29.920 29.920 29.618 0.302 RESID 83 (E): H 8.191 8.191 8.072 0.119 RESID 84 (D): N 118.449 118.449 115.744 2.705 RESID 84 (D): HA 4.274 4.274 4.444 -0.170 RESID 84 (D): C 175.597 175.597 175.435 0.162 RESID 84 (D): CA 55.047 55.047 54.622 0.425 RESID 84 (D): CB 39.896 39.896 40.910 -1.014 RESID 84 (D): H 8.252 8.252 7.908 0.344 RESID 85 (K): N 116.410 116.410 114.963 1.447 RESID 85 (K): HA 3.173 3.173 3.345 -0.172 RESID 85 (K): C 176.856 176.856 175.345 1.511 RESID 85 (K): CA 55.973 55.973 56.216 -0.243 RESID 85 (K): CB 28.868 28.868 29.703 -0.835 RESID 85 (K): H 7.890 7.890 7.220 0.670 RESID 86 (S): N 112.295 112.295 113.733 -1.438 RESID 86 (S): HA 3.139 3.139 3.504 -0.365 RESID 86 (S): C 175.805 175.805 173.395 2.410 RESID 86 (S): CA 53.637 53.637 56.589 -2.952 RESID 86 (S): CB 60.736 60.736 60.773 -0.037 RESID 86 (S): H 7.327 7.327 7.430 -0.103 RESID 87 (Y): N 120.962 120.962 125.862 -4.900 RESID 87 (Y): HA 4.305 4.305 4.261 0.044 RESID 87 (Y): C 177.064 177.064 174.567 2.497 RESID 87 (Y): CA 57.223 57.223 57.913 -0.690 RESID 87 (Y): CB 36.353 36.353 36.633 -0.280 RESID 87 (Y): H 6.933 6.933 7.702 -0.769 RESID 88 (W): N 118.597 118.597 120.489 -1.892 RESID 88 (W): HA 4.851 4.851 4.746 0.105 RESID 88 (W): C 175.456 175.456 174.128 1.328 RESID 88 (W): CA 56.236 56.236 54.877 1.359 RESID 88 (W): CB 25.727 25.727 29.854 -4.127 RESID 88 (W): H 6.552 6.552 7.220 -0.668 RESID 89 (N): N 118.067 118.067 120.915 -2.848 RESID 89 (N): HA 5.049 5.049 4.663 0.386 RESID 89 (N): C 173.773 173.773 174.505 -0.732 RESID 89 (N): CA 55.456 55.456 54.544 0.912 RESID 89 (N): CB 39.197 39.197 39.028 0.169 RESID 89 (N): H 7.864 7.864 8.685 -0.821 RESID 90 (Q): N 125.392 125.392 122.119 3.273 RESID 90 (Q): HA 5.497 5.497 5.440 0.057 RESID 90 (Q): C 176.491 176.491 175.020 1.471 RESID 90 (Q): CA 55.460 55.460 54.757 0.703 RESID 90 (Q): CB 31.227 31.227 32.575 -1.348 RESID 90 (Q): H 7.904 7.904 8.458 -0.554 RESID 91 (V): N 114.434 114.434 118.994 -4.560 RESID 91 (V): HA 5.480 5.480 4.792 0.688 RESID 91 (V): C 174.248 174.248 172.769 1.479 RESID 91 (V): CA 59.006 59.006 59.782 -0.776 RESID 91 (V): CB 36.638 36.638 35.362 1.276 RESID 91 (V): H 9.585 9.585 9.142 0.443 RESID 92 (L): N 126.910 126.910 125.070 1.840 RESID 92 (L): HA 4.069 4.069 4.203 -0.134 RESID 92 (L): C 177.696 177.696 175.753 1.943 RESID 92 (L): CA 52.844 52.844 52.230 0.614 RESID 92 (L): CB 42.947 42.947 42.295 0.652 RESID 92 (L): H 8.941 8.941 8.332 0.609 RESID 93 (L): N 125.673 125.673 128.247 -2.574 RESID 93 (L): HA 4.400 4.400 4.096 0.304 RESID 93 (L): C 177.291 177.291 176.791 0.500 RESID 93 (L): CA 54.951 54.951 55.135 -0.184 RESID 93 (L): CB 43.179 43.179 41.619 1.560 RESID 93 (L): H 8.038 8.038 8.655 -0.617 RESID 94 (Q): N 122.206 122.206 123.625 -1.419 RESID 94 (Q): HA 4.237 4.237 4.110 0.127 RESID 94 (Q): C 178.246 178.246 176.564 1.682 RESID 94 (Q): CA 55.775 55.775 56.055 -0.280 RESID 94 (Q): CB 29.255 29.255 29.204 0.051 RESID 94 (Q): H 9.298 9.298 8.049 1.249 RESID 95 (K): N 122.668 122.668 123.469 -0.801 RESID 95 (K): HA 3.966 3.966 3.938 0.028 RESID 95 (K): C 178.787 178.787 178.644 0.143 RESID 95 (K): CA 60.072 60.072 59.419 0.653 RESID 95 (K): CB 32.465 32.465 32.152 0.313 RESID 95 (K): H 8.645 8.645 8.708 -0.063 RESID 96 (D): N 116.775 116.775 119.101 -2.326 RESID 96 (D): HA 4.580 4.580 4.474 0.106 RESID 96 (D): C 176.220 176.220 177.993 -1.773 RESID 96 (D): CA 56.346 56.346 56.809 -0.463 RESID 96 (D): CB 40.557 40.557 40.518 0.039 RESID 96 (D): H 8.606 8.606 8.173 0.433 RESID 97 (D): N 118.213 118.213 120.246 -2.033 RESID 97 (D): HA 4.927 4.927 4.311 0.616 RESID 97 (D): C 176.954 176.954 178.261 -1.307 RESID 97 (D): CA 55.359 55.359 57.257 -1.898 RESID 97 (D): CB 42.324 42.324 40.837 1.487 RESID 97 (D): H 7.988 7.988 8.066 -0.078 RESID 98 (V): N 118.907 118.907 119.144 -0.237 RESID 98 (V): HA 3.416 3.416 3.612 -0.196 RESID 98 (V): C 176.470 176.470 177.761 -1.291 RESID 98 (V): CA 67.778 67.778 66.555 1.223 RESID 98 (V): CB 32.391 32.391 31.104 1.287 RESID 98 (V): H 7.098 7.098 8.539 -1.441 RESID 99 (K): N 117.909 117.909 120.349 -2.440 RESID 99 (K): HA 3.943 3.943 3.903 0.040 RESID 99 (K): C 178.762 178.762 178.134 0.628 RESID 99 (K): CA 60.145 60.145 60.232 -0.087 RESID 99 (K): CB 32.012 32.012 32.010 0.002 RESID 99 (K): H 8.304 8.304 7.461 0.843 RESID 100 (D): N 117.843 117.843 118.902 -1.059 RESID 100 (D): HA 4.478 4.478 4.484 -0.006 RESID 100 (D): C 179.694 179.694 178.978 0.716 RESID 100 (D): CA 57.526 57.526 57.114 0.412 RESID 100 (D): CB 40.828 40.828 40.536 0.291 RESID 100 (D): H 8.024 8.024 7.838 0.186 RESID 101 (V): N 122.202 122.202 120.981 1.221 RESID 101 (V): HA 3.995 3.995 3.750 0.245 RESID 101 (V): C 178.533 178.533 177.848 0.685 RESID 101 (V): CA 67.002 67.002 66.280 0.722 RESID 101 (V): CB 32.037 32.037 31.338 0.699 RESID 101 (V): H 8.205 8.205 8.146 0.059 RESID 102 (L): N 118.798 118.798 119.493 -0.695 RESID 102 (L): HA 3.780 3.780 3.686 0.094 RESID 102 (L): C 180.254 180.254 179.097 1.157 RESID 102 (L): CA 58.941 58.941 58.143 0.798 RESID 102 (L): CB 40.439 40.439 41.294 -0.855 RESID 102 (L): H 8.422 8.422 8.465 -0.043 RESID 103 (E): N 116.915 116.915 120.024 -3.109 RESID 103 (E): HA 4.135 4.135 3.941 0.194 RESID 103 (E): C 180.910 180.910 179.334 1.576 RESID 103 (E): CA 59.403 59.403 58.933 0.470 RESID 103 (E): CB 29.731 29.731 29.130 0.601 RESID 103 (E): H 8.262 8.262 7.870 0.392 RESID 104 (S): N 117.866 117.866 116.339 1.527 RESID 104 (S): HA 4.216 4.216 4.235 -0.019 RESID 104 (S): C 175.455 175.455 176.390 -0.935 RESID 104 (S): CA 62.019 62.019 61.448 0.571 RESID 104 (S): CB 62.891 62.891 63.258 -0.367 RESID 104 (S): H 8.544 8.544 8.053 0.491 RESID 105 (Y): N 117.278 117.278 119.315 -2.037 RESID 105 (Y): HA 4.272 4.272 4.565 -0.293 RESID 105 (Y): C 174.750 174.750 175.325 -0.575 RESID 105 (Y): CA 59.859 59.859 57.715 2.144 RESID 105 (Y): CB 39.711 39.711 37.141 2.570 RESID 105 (Y): H 7.691 7.691 7.851 -0.160 RESID 106 (C): N 116.897 116.897 115.617 1.280 RESID 106 (C): HA 3.895 3.895 4.059 -0.164 RESID 106 (C): C 174.056 174.056 173.473 0.583 RESID 106 (C): CA 59.610 59.610 59.297 0.313 RESID 106 (C): CB 25.032 25.032 24.808 0.224 RESID 106 (C): H 7.862 7.862 8.117 -0.255 RESID 107 (I): N 118.885 118.885 121.800 -2.915 RESID 107 (I): HA 3.339 3.339 4.074 -0.735 RESID 107 (I): C 176.793 176.793 174.472 2.321 RESID 107 (I): CA 62.745 62.745 59.541 3.204 RESID 107 (I): CB 38.079 38.079 37.708 0.371 RESID 107 (I): H 7.707 7.707 8.110 -0.403 RESID 108 (V): N 123.983 123.983 126.065 -2.082 RESID 108 (V): HA 4.274 4.274 4.112 0.162 RESID 108 (V): C 175.476 175.476 174.458 1.018 RESID 108 (V): CA 61.624 61.624 61.426 0.198 RESID 108 (V): CB 33.008 33.008 32.818 0.190 RESID 108 (V): H 8.656 8.656 8.444 0.212 RESID 109 (G): N 110.120 110.120 106.766 3.354 RESID 109 (G): C 169.982 169.982 172.536 -2.554 RESID 109 (G): CA 44.603 44.603 44.911 -0.308 RESID 109 (G): H 7.500 7.500 7.383 0.117 RESID 110 (F): N 115.276 115.276 118.352 -3.076 RESID 110 (F): HA 4.774 4.774 5.089 -0.315 RESID 110 (F): C 174.361 174.361 174.387 -0.026 RESID 110 (F): CA 55.687 55.687 54.983 0.704 RESID 110 (F): CB 41.951 41.951 40.569 1.382 RESID 110 (F): H 8.203 8.203 8.256 -0.053 RESID 111 (P): HA 5.359 5.359 5.022 0.337 RESID 111 (P): C 175.691 175.691 175.846 -0.155 RESID 111 (P): CA 63.157 63.157 63.280 -0.123 RESID 111 (P): CB 35.304 35.304 33.621 1.683 RESID 112 (H): N 123.708 123.708 116.585 7.123 RESID 112 (H): HA 4.963 4.963 4.855 0.108 RESID 112 (H): C 173.649 173.649 173.756 -0.107 RESID 112 (H): CA 57.074 57.074 56.730 0.344 RESID 112 (H): CB 32.197 32.197 31.143 1.054 RESID 112 (H): H 8.952 8.952 8.588 0.364 RESID 113 (I): N 128.596 128.596 127.267 1.329 RESID 113 (I): HA 5.697 5.697 5.365 0.332 RESID 113 (I): C 176.130 176.130 174.418 1.712 RESID 113 (I): CA 60.995 60.995 59.875 1.120 RESID 113 (I): CB 38.055 38.055 41.021 -2.966 RESID 113 (I): H 8.808 8.808 8.635 0.173 RESID 114 (I): N 119.668 119.668 120.417 -0.749 RESID 114 (I): HA 4.973 4.973 4.905 0.068 RESID 114 (I): C 173.186 173.186 173.476 -0.290 RESID 114 (I): CA 58.730 58.730 58.900 -0.170 RESID 114 (I): CB 42.540 42.540 42.416 0.124 RESID 114 (I): H 8.721 8.721 9.032 -0.311 RESID 115 (L): N 122.770 122.770 125.182 -2.412 RESID 115 (L): HA 5.275 5.275 5.337 -0.062 RESID 115 (L): C 173.601 173.601 174.909 -1.308 RESID 115 (L): CA 53.782 53.782 53.130 0.652 RESID 115 (L): CB 46.134 46.134 45.097 1.037 RESID 115 (L): H 8.665 8.665 8.954 -0.289 RESID 116 (V): N 130.411 130.411 121.463 8.948 RESID 116 (V): HA 4.858 4.858 5.239 -0.381 RESID 116 (V): C 174.565 174.565 175.525 -0.960 RESID 116 (V): CA 60.804 60.804 58.733 2.071 RESID 116 (V): CB 33.915 33.915 34.570 -0.655 RESID 116 (V): H 9.472 9.472 9.094 0.378 RESID 117 (D): N 127.896 127.896 124.181 3.715 RESID 117 (D): HA 4.392 4.392 4.620 -0.228 RESID 117 (D): C 176.567 176.567 176.448 0.119 RESID 117 (D): CA 52.600 52.600 51.528 1.072 RESID 117 (D): CB 40.584 40.584 40.045 0.539 RESID 117 (D): H 9.429 9.429 8.838 0.591 RESID 118 (P): HA 4.194 4.194 4.285 -0.091 RESID 118 (P): C 177.534 177.534 177.558 -0.024 RESID 118 (P): CA 65.165 65.165 64.756 0.409 RESID 118 (P): CB 32.813 32.813 31.772 1.041 RESID 119 (E): N 114.015 114.015 117.881 -3.866 RESID 119 (E): HA 4.339 4.339 4.163 0.176 RESID 119 (E): C 176.722 176.722 177.556 -0.834 RESID 119 (E): CA 55.639 55.639 57.654 -2.015 RESID 119 (E): CB 30.577 30.577 29.993 0.584 RESID 119 (E): H 7.733 7.733 7.976 -0.243 RESID 120 (G): N 108.218 108.218 106.557 1.661 RESID 120 (G): C 174.110 174.110 173.021 1.089 RESID 120 (G): CA 45.396 45.396 44.776 0.620 RESID 120 (G): H 8.588 8.588 8.370 0.218 RESID 121 (K): N 121.778 121.778 120.225 1.553 RESID 121 (K): HA 4.859 4.859 4.988 -0.129 RESID 121 (K): C 176.458 176.458 175.432 1.026 RESID 121 (K): CA 54.962 54.962 54.409 0.553 RESID 121 (K): CB 33.452 33.452 35.532 -2.080 RESID 121 (K): H 8.600 8.600 8.454 0.146 RESID 122 (I): N 122.058 122.058 124.490 -2.432 RESID 122 (I): HA 4.272 4.272 4.337 -0.065 RESID 122 (I): C 177.084 177.084 177.311 -0.227 RESID 122 (I): CA 62.819 62.819 62.023 0.796 RESID 122 (I): CB 38.648 38.648 36.824 1.824 RESID 122 (I): H 9.006 9.006 9.043 -0.037 RESID 123 (V): N 120.561 120.561 125.782 -5.221 RESID 123 (V): HA 4.755 4.755 4.080 0.675 RESID 123 (V): C 175.584 175.584 175.566 0.018 RESID 123 (V): CA 61.151 61.151 63.317 -2.166 RESID 123 (V): CB 33.401 33.401 32.053 1.348 RESID 123 (V): H 9.054 9.054 8.365 0.689 RESID 124 (A): N 121.102 121.102 121.532 -0.430 RESID 124 (A): HA 4.657 4.657 4.729 -0.072 RESID 124 (A): C 174.832 174.832 174.900 -0.068 RESID 124 (A): CA 52.460 52.460 51.881 0.579 RESID 124 (A): CB 22.830 22.830 21.312 1.518 RESID 124 (A): H 7.793 7.793 7.447 0.346 RESID 125 (K): N 117.637 117.637 120.084 -2.447 RESID 125 (K): HA 5.033 5.033 4.855 0.178 RESID 125 (K): C 173.417 173.417 175.914 -2.497 RESID 125 (K): CA 55.141 55.141 55.097 0.044 RESID 125 (K): CB 36.651 36.651 35.931 0.720 RESID 125 (K): H 8.872 8.872 8.288 0.584 RESID 126 (E): N 115.236 115.236 115.508 -0.272 RESID 126 (E): HA 3.998 3.998 4.039 -0.041 RESID 126 (E): C 175.998 175.998 176.018 -0.020 RESID 126 (E): CA 56.962 56.962 57.271 -0.309 RESID 126 (E): CB 26.435 26.435 26.898 -0.463 RESID 126 (E): H 7.941 7.941 8.458 -0.517 RESID 127 (L): N 118.584 118.584 118.655 -0.071 RESID 127 (L): HA 4.382 4.382 4.375 0.007 RESID 127 (L): C 176.766 176.766 176.993 -0.227 RESID 127 (L): CA 54.609 54.609 55.821 -1.212 RESID 127 (L): CB 43.963 43.963 42.640 1.323 RESID 127 (L): H 7.300 7.300 7.646 -0.346 RESID 128 (R): N 118.625 118.625 118.268 0.357 RESID 128 (R): HA 4.475 4.475 4.728 -0.253 RESID 128 (R): C 177.113 177.113 177.463 -0.350 RESID 128 (R): CA 53.390 53.390 52.707 0.683 RESID 128 (R): CB 34.612 34.612 31.968 2.643 RESID 128 (R): H 7.929 7.929 9.054 -1.125 RESID 129 (G): N 114.010 114.010 110.360 3.650 RESID 129 (G): C 175.931 175.931 175.328 0.603 RESID 129 (G): CA 45.461 45.461 47.535 -2.074 RESID 129 (G): H 10.649 10.649 9.094 1.555 RESID 130 (D): N 123.975 123.975 120.149 3.826 RESID 130 (D): HA 4.532 4.532 4.434 0.098 RESID 130 (D): C 177.507 177.507 177.323 0.184 RESID 130 (D): CA 57.372 57.372 57.216 0.156 RESID 130 (D): CB 40.903 40.903 40.595 0.308 RESID 130 (D): H 8.540 8.540 8.277 0.263 RESID 131 (D): N 116.806 116.806 121.522 -4.716 RESID 131 (D): HA 4.570 4.570 4.337 0.233 RESID 131 (D): C 179.038 179.038 177.996 1.042 RESID 131 (D): CA 56.983 56.983 56.978 0.005 RESID 131 (D): CB 40.934 40.934 40.837 0.097 RESID 131 (D): H 7.907 7.907 8.156 -0.249 RESID 132 (L): N 123.869 123.869 120.359 3.510 RESID 132 (L): HA 3.791 3.791 3.872 -0.081 RESID 132 (L): C 176.343 176.343 178.679 -2.336 RESID 132 (L): CA 59.784 59.784 58.363 1.421 RESID 132 (L): CB 41.768 41.768 41.569 0.199 RESID 132 (L): H 7.542 7.542 8.578 -1.036 RESID 133 (Y): N 120.042 120.042 119.269 0.773 RESID 133 (Y): HA 3.996 3.996 4.081 -0.085 RESID 133 (Y): C 177.426 177.426 177.455 -0.029 RESID 133 (Y): CA 62.133 62.133 62.201 -0.068 RESID 133 (Y): CB 38.576 38.576 38.559 0.017 RESID 133 (Y): H 7.384 7.384 7.832 -0.448 RESID 134 (N): N 114.936 114.936 115.588 -0.652 RESID 134 (N): HA 4.403 4.403 4.421 -0.018 RESID 134 (N): C 178.703 178.703 177.745 0.958 RESID 134 (N): CA 55.809 55.809 56.233 -0.424 RESID 134 (N): CB 38.208 38.208 38.163 0.045 RESID 134 (N): H 8.399 8.399 8.302 0.097 RESID 135 (T): N 117.387 117.387 117.131 0.256 RESID 135 (T): HA 3.920 3.920 3.928 -0.008 RESID 135 (T): C 175.323 175.323 176.500 -1.177 RESID 135 (T): CA 67.402 67.402 66.981 0.421 RESID 135 (T): CB 68.111 68.111 68.714 -0.603 RESID 135 (T): H 8.265 8.265 8.307 -0.042 RESID 136 (V): N 121.207 121.207 121.279 -0.072 RESID 136 (V): HA 3.015 3.015 3.612 -0.597 RESID 136 (V): C 176.457 176.457 177.289 -0.832 RESID 136 (V): CA 68.272 68.272 66.090 2.182 RESID 136 (V): CB 30.941 30.941 30.599 0.342 RESID 136 (V): H 7.595 7.595 8.180 -0.585 RESID 137 (E): N 118.266 118.266 120.585 -2.319 RESID 137 (E): HA 2.682 2.682 4.132 -1.450 RESID 137 (E): C 177.482 177.482 178.551 -1.069 RESID 137 (E): CA 59.930 59.930 60.170 -0.240 RESID 137 (E): CB 29.782 29.782 29.177 0.605 RESID 137 (E): H 8.114 8.114 8.418 -0.304 RESID 138 (K): N 116.431 116.431 118.357 -1.926 RESID 138 (K): HA 3.768 3.768 4.297 -0.529 RESID 138 (K): C 179.193 179.193 179.124 0.069 RESID 138 (K): CA 59.040 59.040 58.867 0.173 RESID 138 (K): CB 32.158 32.158 32.230 -0.071 RESID 138 (K): H 7.133 7.133 7.388 -0.255 RESID 139 (F): N 116.336 116.336 117.964 -1.628 RESID 139 (F): HA 4.010 4.010 4.451 -0.441 RESID 139 (F): C 177.855 177.855 178.014 -0.159 RESID 139 (F): CA 62.384 62.384 60.156 2.228 RESID 139 (F): CB 39.352 39.352 38.947 0.405 RESID 139 (F): H 7.338 7.338 7.445 -0.107 RESID 140 (V): N 116.491 116.491 117.689 -1.198 RESID 140 (V): HA 3.524 3.524 3.347 0.177 RESID 140 (V): C 177.747 177.747 176.986 0.761 RESID 140 (V): CA 65.242 65.242 65.149 0.093 RESID 140 (V): CB 31.390 31.390 31.181 0.209 RESID 140 (V): H 8.332 8.332 8.527 -0.195 RESID 141 (N): N 116.956 116.956 117.440 -0.484 RESID 141 (N): HA 4.826 4.826 4.739 0.087 RESID 141 (N): C 176.997 176.997 175.492 1.505 RESID 141 (N): CA 53.677 53.677 54.372 -0.695 RESID 141 (N): CB 38.448 38.448 41.150 -2.702 RESID 141 (N): H 7.862 7.862 7.844 0.018 RESID 142 (G): N 107.938 107.938 105.804 2.134 RESID 142 (G): C 174.336 174.336 171.867 2.469 RESID 142 (G): CA 45.985 45.985 45.231 0.754 RESID 142 (G): H 7.466 7.466 8.246 -0.780 RESID 143 (A): N 123.441 123.441 120.011 3.430 RESID 143 (A): HA 4.341 4.341 4.830 -0.489 RESID 143 (A): C 178.212 178.212 176.468 1.744 RESID 143 (A): CA 52.826 52.826 51.262 1.564 RESID 143 (A): CB 19.244 19.244 21.909 -2.665 RESID 143 (A): H 7.950 7.950 7.833 0.117 RESID 144 (K): N 120.149 120.149 118.410 1.739 RESID 144 (K): HA 4.295 4.295 4.208 0.087 RESID 144 (K): C 176.945 176.945 177.541 -0.596 RESID 144 (K): CA 56.519 56.519 58.157 -1.638 RESID 144 (K): CB 33.030 33.030 32.397 0.633 RESID 144 (K): H 8.187 8.187 8.509 -0.322 RESID 145 (E): N 120.992 120.992 120.205 0.787 RESID 145 (E): HA 4.295 4.295 4.391 -0.096 RESID 145 (E): C 177.116 177.116 176.619 0.497 RESID 145 (E): CA 56.903 56.903 55.841 1.062 RESID 145 (E): CB 30.242 30.242 28.396 1.845 RESID 145 (E): H 8.363 8.363 8.508 -0.145 RESID 146 (G): N 109.467 109.467 108.658 0.809 RESID 146 (G): C 174.108 174.108 174.414 -0.306 RESID 146 (G): CA 45.401 45.401 45.304 0.097 RESID 146 (G): H 8.371 8.371 7.544 0.827 RESID 151 (H): HA 4.609 4.609 4.928 -0.319 RESID 151 (H): C 174.258 174.258 174.206 0.052 RESID 151 (H): CA 56.165 56.165 55.620 0.545 RESID 151 (H): CB 30.833 30.833 29.750 1.083 N HA C CA CB H RESID 3 (L): ----- 0.514 1.166 -0.746 0.696 ----- RESID 4 (A): 1.434 -0.216 3.488 0.500 -2.345 0.472 RESID 5 (T): ----- -0.609 -0.492 1.357 -0.200 ----- RESID 6 (G): -1.184 ----- 0.500 0.110 ----- 0.365 RESID 7 (S): -1.658 -0.079 -1.189 0.822 -0.266 -0.115 RESID 8 (V): -1.238 -0.384 1.032 0.687 -0.153 0.169 RESID 9 (A): 2.306 -0.293 0.016 1.163 -0.607 0.040 RESID 10 (P): ----- -0.098 -1.186 -0.008 -0.187 ----- RESID 11 (A): -0.550 -0.079 0.792 1.289 -0.293 -0.042 RESID 12 (I): -5.021 0.033 -0.438 2.481 5.571 -0.473 RESID 13 (T): -2.101 -0.090 -1.126 1.007 2.579 -0.492 RESID 14 (G): -1.116 ----- -2.071 1.242 ----- -1.144 RESID 15 (I): -3.940 0.595 0.786 -2.735 0.132 -0.910 RESID 16 (D): -0.875 0.672 1.166 -0.733 -0.871 0.187 RESID 17 (L): -4.048 -0.200 0.100 0.041 1.443 -1.023 RESID 18 (K): -1.621 0.127 -0.351 -1.112 0.159 -0.417 RESID 19 (G): -0.001 ----- 0.716 0.453 ----- -0.306 RESID 20 (N): 1.713 0.073 0.549 -0.133 -0.775 1.075 RESID 21 (S): -1.654 0.396 0.865 0.401 -0.140 0.009 RESID 22 (V): 0.010 -0.033 1.484 1.962 -0.063 0.018 RESID 23 (S): 9.233 -0.041 -1.939 1.015 1.171 0.490 RESID 24 (L): 8.022 -0.516 2.269 0.861 0.751 0.368 RESID 25 (N): -2.047 -0.199 -0.872 0.494 1.726 -0.102 RESID 26 (D): -0.388 -0.048 0.395 -0.555 -1.011 -0.066 RESID 27 (F): 2.482 -0.072 -1.441 -0.241 0.450 0.023 RESID 28 (K): -1.719 0.329 0.486 -0.065 -0.224 -0.477 RESID 29 (G): 1.293 ----- 0.315 0.029 ----- 0.458 RESID 30 (K): 2.562 0.074 1.500 0.766 -0.962 0.763 RESID 31 (Y): -3.014 -0.245 -0.269 1.456 2.606 -0.492 RESID 32 (V): -4.278 -0.338 1.311 -1.030 1.935 0.424 RESID 33 (L): -0.478 -0.091 -0.754 0.156 0.736 -0.408 RESID 34 (V): 0.292 0.185 -0.405 -0.295 -0.735 0.152 RESID 35 (D): -3.731 -0.053 -0.407 -1.065 -4.173 -0.674 RESID 36 (F): 2.232 0.252 0.576 1.330 -1.175 0.625 RESID 37 (W): -0.267 0.707 -0.617 0.000 0.134 0.640 RESID 38 (F): -3.081 -0.849 0.971 0.083 -0.995 -1.322 RESID 39 (A): 1.309 -0.015 0.460 0.766 0.882 0.851 RESID 40 (G): -4.470 ----- -1.946 -2.003 ----- -0.088 RESID 41 (C): 2.178 -0.057 0.830 0.951 2.850 0.349 RESID 42 (S): ----- -0.151 ----- 0.791 -0.570 ----- RESID 43 (W): 7.891 0.003 1.738 1.613 0.326 ----- RESID 44 (C): 6.126 -0.036 1.628 1.863 2.313 1.730 RESID 45 (R): -1.007 -0.020 2.135 -1.002 -2.131 0.151 RESID 46 (K): 1.448 0.070 0.273 1.128 1.085 0.637 RESID 47 (E): -2.670 -0.033 0.946 -0.776 -0.653 -0.268 RESID 48 (T): -2.126 -0.271 -2.060 0.707 0.447 0.132 RESID 49 (P): ----- 0.050 1.229 0.364 -0.176 ----- RESID 50 (Y): 0.994 -0.231 1.079 -0.237 0.514 -0.070 RESID 51 (L): 3.113 -0.269 -1.006 0.605 1.053 -0.183 RESID 52 (L): -0.177 0.002 0.097 0.004 1.022 0.432 RESID 53 (K): -0.339 0.090 0.710 -0.205 0.850 -0.203 RESID 54 (T): 0.279 -0.448 -1.524 0.608 -0.448 -0.399 RESID 55 (Y): -0.767 -0.084 -0.660 0.780 0.643 0.313 RESID 56 (N): -3.509 -0.256 0.771 0.427 -0.463 0.326 RESID 57 (A): -1.357 0.002 2.412 -0.072 -0.299 -0.085 RESID 58 (F): -3.309 0.225 0.004 0.623 1.949 -0.770 RESID 59 (K): 1.067 0.929 0.734 0.567 -1.121 0.816 RESID 60 (D): 2.608 0.345 0.829 0.564 0.412 0.309 RESID 61 (K): 0.388 0.063 -0.385 -0.524 0.445 0.721 RESID 62 (G): ----- ----- 0.233 1.789 ----- ----- RESID 63 (F): 0.143 0.383 0.258 -0.488 -0.048 -0.244 RESID 64 (T): -2.731 -0.706 -2.388 -0.718 -2.539 -0.814 RESID 65 (I): -8.976 0.281 -2.044 -1.189 1.418 -1.561 RESID 66 (Y): 1.619 0.334 -0.986 -1.221 1.484 -0.082 RESID 67 (G): -1.848 ----- -0.077 0.346 ----- 0.091 RESID 68 (V): 6.221 -0.933 0.209 3.281 0.779 0.399 RESID 69 (S): -1.536 0.543 2.213 -0.819 -0.742 -0.339 RESID 70 (T): -8.225 0.095 1.115 0.418 -0.887 -0.322 RESID 71 (D): 2.822 -0.461 -1.695 2.915 0.277 1.757 RESID 72 (R): -0.512 0.082 1.100 -1.735 0.197 -0.598 RESID 73 (R): 1.712 0.228 1.063 -0.535 -1.625 1.046 RESID 74 (E): 3.315 -0.065 0.285 -0.890 0.171 0.071 RESID 75 (E): -1.243 -0.014 0.328 0.195 0.416 0.948 RESID 76 (D): -0.513 -0.088 0.044 -0.469 -0.039 -1.341 RESID 77 (W): 0.452 -0.209 -2.029 -0.481 -0.629 -1.466 RESID 78 (K): -2.864 -0.001 0.662 0.524 0.976 -0.197 RESID 79 (K): -1.167 0.112 -0.249 -0.316 -0.011 -0.243 RESID 80 (A): -1.653 0.016 -0.812 -0.005 0.324 -0.568 RESID 81 (I): -1.047 -0.034 0.111 -0.255 0.869 -0.506 RESID 82 (E): -2.341 0.283 0.939 -0.055 0.368 -0.047 RESID 83 (E): 0.421 -0.036 -0.302 -0.026 0.302 0.119 RESID 84 (D): 2.705 -0.170 0.162 0.425 -1.014 0.344 RESID 85 (K): 1.447 -0.172 1.511 -0.243 -0.835 0.670 RESID 86 (S): -1.438 -0.365 2.410 -2.952 -0.037 -0.103 RESID 87 (Y): -4.900 0.044 2.497 -0.690 -0.280 -0.769 RESID 88 (W): -1.892 0.105 1.328 1.359 -4.127 -0.668 RESID 89 (N): -2.848 0.386 -0.732 0.912 0.169 -0.821 RESID 90 (Q): 3.273 0.057 1.471 0.703 -1.348 -0.554 RESID 91 (V): -4.560 0.688 1.479 -0.776 1.276 0.443 RESID 92 (L): 1.840 -0.134 1.943 0.614 0.652 0.609 RESID 93 (L): -2.574 0.304 0.500 -0.184 1.560 -0.617 RESID 94 (Q): -1.419 0.127 1.682 -0.280 0.051 1.249 RESID 95 (K): -0.801 0.028 0.143 0.653 0.313 -0.063 RESID 96 (D): -2.326 0.106 -1.773 -0.463 0.039 0.433 RESID 97 (D): -2.033 0.616 -1.307 -1.898 1.487 -0.078 RESID 98 (V): -0.237 -0.196 -1.291 1.223 1.287 -1.441 RESID 99 (K): -2.440 0.040 0.628 -0.087 0.002 0.843 RESID 100 (D): -1.059 -0.006 0.716 0.412 0.291 0.186 RESID 101 (V): 1.221 0.245 0.685 0.722 0.699 0.059 RESID 102 (L): -0.695 0.094 1.157 0.798 -0.855 -0.043 RESID 103 (E): -3.109 0.194 1.576 0.470 0.601 0.392 RESID 104 (S): 1.527 -0.019 -0.935 0.571 -0.367 0.491 RESID 105 (Y): -2.037 -0.293 -0.575 2.144 2.570 -0.160 RESID 106 (C): 1.280 -0.164 0.583 0.313 0.224 -0.255 RESID 107 (I): -2.915 -0.735 2.321 3.204 0.371 -0.403 RESID 108 (V): -2.082 0.162 1.018 0.198 0.190 0.212 RESID 109 (G): 3.354 ----- -2.554 -0.308 ----- 0.117 RESID 110 (F): -3.076 -0.315 -0.026 0.704 1.382 -0.053 RESID 111 (P): ----- 0.337 -0.155 -0.123 1.683 ----- RESID 112 (H): 7.123 0.108 -0.107 0.344 1.054 0.364 RESID 113 (I): 1.329 0.332 1.712 1.120 -2.966 0.173 RESID 114 (I): -0.749 0.068 -0.290 -0.170 0.124 -0.311 RESID 115 (L): -2.412 -0.062 -1.308 0.652 1.037 -0.289 RESID 116 (V): 8.948 -0.381 -0.960 2.071 -0.655 0.378 RESID 117 (D): 3.715 -0.228 0.119 1.072 0.539 0.591 RESID 118 (P): ----- -0.091 -0.024 0.409 1.041 ----- RESID 119 (E): -3.866 0.176 -0.834 -2.015 0.584 -0.243 RESID 120 (G): 1.661 ----- 1.089 0.620 ----- 0.218 RESID 121 (K): 1.553 -0.129 1.026 0.553 -2.080 0.146 RESID 122 (I): -2.432 -0.065 -0.227 0.796 1.824 -0.037 RESID 123 (V): -5.221 0.675 0.018 -2.166 1.348 0.689 RESID 124 (A): -0.430 -0.072 -0.068 0.579 1.518 0.346 RESID 125 (K): -2.447 0.178 -2.497 0.044 0.720 0.584 RESID 126 (E): -0.272 -0.041 -0.020 -0.309 -0.463 -0.517 RESID 127 (L): -0.071 0.007 -0.227 -1.212 1.323 -0.346 RESID 128 (R): 0.357 -0.253 -0.350 0.683 2.643 -1.125 RESID 129 (G): 3.650 ----- 0.603 -2.074 ----- 1.555 RESID 130 (D): 3.826 0.098 0.184 0.156 0.308 0.263 RESID 131 (D): -4.716 0.233 1.042 0.005 0.097 -0.249 RESID 132 (L): 3.510 -0.081 -2.336 1.421 0.199 -1.036 RESID 133 (Y): 0.773 -0.085 -0.029 -0.068 0.017 -0.448 RESID 134 (N): -0.652 -0.018 0.958 -0.424 0.045 0.097 RESID 135 (T): 0.256 -0.008 -1.177 0.421 -0.603 -0.042 RESID 136 (V): -0.072 -0.597 -0.832 2.182 0.342 -0.585 RESID 137 (E): -2.319 -1.450 -1.069 -0.240 0.605 -0.304 RESID 138 (K): -1.926 -0.529 0.069 0.173 -0.071 -0.255 RESID 139 (F): -1.628 -0.441 -0.159 2.228 0.405 -0.107 RESID 140 (V): -1.198 0.177 0.761 0.093 0.209 -0.195 RESID 141 (N): -0.484 0.087 1.505 -0.695 -2.702 0.018 RESID 142 (G): 2.134 ----- 2.469 0.754 ----- -0.780 RESID 143 (A): 3.430 -0.489 1.744 1.564 -2.665 0.117 RESID 144 (K): 1.739 0.087 -0.596 -1.638 0.633 -0.322 RESID 145 (E): 0.787 -0.096 0.497 1.062 1.845 -0.145 RESID 146 (G): 0.809 ----- -0.306 0.097 ----- 0.827 RESID 151 (H): ----- -0.319 0.052 0.545 1.083 ----- DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 136 Average Difference: 0.249 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 158 Average Difference: 0.019 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 144 Average Difference: -0.195 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 146 Average Difference: -0.237 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 134 Average Difference: -0.211 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 135 Average Difference: 0.017 +/- 0.606 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.186 -0.194 RESID 2 (S): CA 57.555 57.555 59.216 -1.661 RESID 2 (S): CB 64.977 64.977 63.123 1.854 RESID 3 (L): HA 4.439 4.439 4.507 -0.068 RESID 3 (L): C 176.631 176.631 176.166 0.465 RESID 3 (L): CA 54.564 54.564 54.620 -0.056 RESID 3 (L): CB 42.724 42.724 42.393 0.331 RESID 4 (A): N 125.483 125.483 122.413 3.070 RESID 4 (A): HA 4.379 4.379 4.405 -0.026 RESID 4 (A): C 179.642 179.642 177.493 2.149 RESID 4 (A): CA 51.735 51.735 51.660 0.075 RESID 4 (A): CB 19.752 19.752 19.415 0.337 RESID 4 (A): H 8.483 8.483 8.321 0.162 RESID 5 (T): HA 3.845 3.845 4.354 -0.509 RESID 5 (T): C 175.487 175.487 175.859 -0.372 RESID 5 (T): CA 64.531 64.531 62.692 1.839 RESID 5 (T): CB 68.108 68.108 69.117 -1.009 RESID 6 (G): N 114.298 114.298 113.984 0.314 RESID 6 (G): C 174.324 174.324 174.046 0.278 RESID 6 (G): CA 44.835 44.835 44.811 0.024 RESID 6 (G): H 9.511 9.511 9.071 0.440 RESID 7 (S): N 115.270 115.270 117.301 -2.031 RESID 7 (S): HA 4.500 4.500 4.528 -0.028 RESID 7 (S): C 173.315 173.315 174.444 -1.129 RESID 7 (S): CA 58.915 58.915 58.555 0.360 RESID 7 (S): CB 64.308 64.308 64.386 -0.078 RESID 7 (S): H 7.736 7.736 7.571 0.165 RESID 8 (V): N 123.708 123.708 124.735 -1.027 RESID 8 (V): HA 3.832 3.832 4.187 -0.355 RESID 8 (V): C 176.673 176.673 176.061 0.612 RESID 8 (V): CA 63.673 63.673 63.611 0.062 RESID 8 (V): CB 32.222 32.222 32.222 -0.000 RESID 8 (V): H 8.632 8.632 8.414 0.218 RESID 9 (A): N 133.040 133.040 131.460 1.580 RESID 9 (A): HA 4.263 4.263 4.941 -0.678 RESID 9 (A): C 175.404 175.404 175.697 -0.293 RESID 9 (A): CA 50.955 50.955 49.519 1.436 RESID 9 (A): CB 18.030 18.030 18.822 -0.792 RESID 9 (A): H 8.448 8.448 8.747 -0.299 RESID 10 (P): HA 4.331 4.331 4.381 -0.050 RESID 10 (P): C 175.071 175.071 176.285 -1.214 RESID 10 (P): CA 62.641 62.641 62.955 -0.314 RESID 10 (P): CB 32.324 32.324 32.048 0.276 RESID 11 (A): N 124.172 124.172 128.748 -4.576 RESID 11 (A): HA 4.244 4.244 4.412 -0.168 RESID 11 (A): C 177.688 177.688 177.575 0.113 RESID 11 (A): CA 53.621 53.621 51.702 1.919 RESID 11 (A): CB 19.327 19.327 19.698 -0.371 RESID 11 (A): H 8.221 8.221 8.443 -0.222 RESID 12 (I): N 117.815 117.815 125.784 -7.969 RESID 12 (I): HA 4.328 4.328 4.068 0.260 RESID 12 (I): C 175.013 175.013 176.116 -1.103 RESID 12 (I): CA 62.166 62.166 60.495 1.671 RESID 12 (I): CB 44.290 44.290 37.212 7.077 RESID 12 (I): H 7.693 7.693 8.649 -0.956 RESID 13 (T): N 121.186 121.186 123.882 -2.696 RESID 13 (T): HA 4.840 4.840 5.114 -0.274 RESID 13 (T): C 172.625 172.625 173.971 -1.346 RESID 13 (T): CA 62.297 62.297 61.682 0.615 RESID 13 (T): CB 71.585 71.585 68.848 2.737 RESID 13 (T): H 8.363 8.363 9.234 -0.871 RESID 14 (G): N 110.785 110.785 111.461 -0.676 RESID 14 (G): C 170.040 170.040 171.904 -1.864 RESID 14 (G): CA 44.390 44.390 43.238 1.152 RESID 14 (G): H 7.993 7.993 8.879 -0.886 RESID 15 (I): N 119.088 119.088 119.739 -0.651 RESID 15 (I): HA 5.125 5.125 5.267 -0.142 RESID 15 (I): C 176.359 176.359 175.876 0.483 RESID 15 (I): CA 58.614 58.614 60.128 -1.514 RESID 15 (I): CB 38.639 38.639 40.174 -1.535 RESID 15 (I): H 7.973 7.973 8.362 -0.389 RESID 16 (D): N 126.633 126.633 126.695 -0.062 RESID 16 (D): HA 5.849 5.849 5.495 0.354 RESID 16 (D): C 179.190 179.190 177.231 1.959 RESID 16 (D): CA 52.880 52.880 52.830 0.050 RESID 16 (D): CB 42.275 42.275 43.157 -0.882 RESID 16 (D): H 9.335 9.335 8.764 0.571 RESID 17 (L): N 116.648 116.648 118.190 -1.542 RESID 17 (L): HA 4.174 4.174 3.903 0.271 RESID 17 (L): C 178.432 178.432 178.968 -0.536 RESID 17 (L): CA 57.981 57.981 57.412 0.569 RESID 17 (L): CB 42.986 42.986 41.856 1.130 RESID 17 (L): H 8.071 8.071 8.595 -0.524 RESID 18 (K): N 117.401 117.401 116.870 0.531 RESID 18 (K): HA 4.509 4.509 4.172 0.337 RESID 18 (K): C 176.793 176.793 177.514 -0.721 RESID 18 (K): CA 55.435 55.435 57.661 -2.226 RESID 18 (K): CB 33.063 33.063 32.965 0.098 RESID 18 (K): H 8.207 8.207 8.610 -0.403 RESID 19 (G): N 108.061 108.061 106.057 2.004 RESID 19 (G): C 174.649 174.649 174.115 0.534 RESID 19 (G): CA 45.597 45.597 44.559 1.038 RESID 19 (G): H 8.099 8.099 8.012 0.087 RESID 20 (N): N 121.012 121.012 120.807 0.205 RESID 20 (N): HA 4.905 4.905 4.927 -0.022 RESID 20 (N): C 174.827 174.827 174.910 -0.083 RESID 20 (N): CA 52.467 52.467 53.127 -0.660 RESID 20 (N): CB 39.676 39.676 40.081 -0.405 RESID 20 (N): H 8.945 8.945 9.030 -0.085 RESID 21 (S): N 117.285 117.285 118.174 -0.889 RESID 21 (S): HA 5.000 5.000 5.063 -0.063 RESID 21 (S): C 174.911 174.911 175.250 -0.339 RESID 21 (S): CA 58.730 58.730 57.988 0.742 RESID 21 (S): CB 63.162 63.162 62.582 0.580 RESID 21 (S): H 8.740 8.740 8.731 0.009 RESID 22 (V): N 128.665 128.665 119.678 8.987 RESID 22 (V): HA 4.380 4.380 4.884 -0.504 RESID 22 (V): C 176.276 176.276 175.143 1.133 RESID 22 (V): CA 62.953 62.953 59.933 3.020 RESID 22 (V): CB 35.582 35.582 34.340 1.242 RESID 22 (V): H 9.125 9.125 8.748 0.377 RESID 23 (S): N 127.457 127.457 115.951 11.506 RESID 23 (S): HA 5.878 5.878 6.026 -0.148 RESID 23 (S): C 174.436 174.436 176.374 -1.938 RESID 23 (S): CA 57.101 57.101 55.844 1.257 RESID 23 (S): CB 66.078 66.078 66.350 -0.272 RESID 23 (S): H 8.971 8.971 8.791 0.180 RESID 24 (L): N 126.734 126.734 120.210 6.524 RESID 24 (L): HA 3.467 3.467 3.764 -0.297 RESID 24 (L): C 179.852 179.852 178.185 1.667 RESID 24 (L): CA 58.203 58.203 57.345 0.858 RESID 24 (L): CB 41.978 41.978 41.313 0.665 RESID 24 (L): H 8.450 8.450 8.275 0.175 RESID 25 (N): N 115.642 115.642 118.295 -2.653 RESID 25 (N): HA 4.242 4.242 4.461 -0.219 RESID 25 (N): C 176.246 176.246 176.872 -0.626 RESID 25 (N): CA 55.370 55.370 55.914 -0.544 RESID 25 (N): CB 38.771 38.771 38.133 0.638 RESID 25 (N): H 8.505 8.505 8.639 -0.134 RESID 26 (D): N 119.722 119.722 119.575 0.147 RESID 26 (D): HA 4.205 4.205 4.317 -0.112 RESID 26 (D): C 176.708 176.708 176.681 0.027 RESID 26 (D): CA 56.525 56.525 56.745 -0.220 RESID 26 (D): CB 39.280 39.280 40.494 -1.214 RESID 26 (D): H 7.731 7.731 7.777 -0.046 RESID 27 (F): N 116.827 116.827 116.187 0.640 RESID 27 (F): HA 4.480 4.480 4.606 -0.126 RESID 27 (F): C 174.227 174.227 175.955 -1.728 RESID 27 (F): CA 57.071 57.071 57.444 -0.373 RESID 27 (F): CB 39.719 39.719 39.570 0.149 RESID 27 (F): H 7.390 7.390 7.368 0.022 RESID 28 (K): N 120.357 120.357 120.674 -0.317 RESID 28 (K): HA 4.387 4.387 4.024 0.363 RESID 28 (K): C 177.845 177.845 177.604 0.241 RESID 28 (K): CA 58.002 58.002 57.644 0.358 RESID 28 (K): CB 32.544 32.544 32.920 -0.376 RESID 28 (K): H 6.883 6.883 7.399 -0.516 RESID 29 (G): N 112.653 112.653 105.201 7.452 RESID 29 (G): C 173.799 173.799 173.143 0.656 RESID 29 (G): CA 44.988 44.988 45.619 -0.631 RESID 29 (G): H 8.930 8.930 8.275 0.655 RESID 30 (K): N 120.516 120.516 117.272 3.244 RESID 30 (K): HA 4.635 4.635 4.519 0.116 RESID 30 (K): C 176.505 176.505 174.681 1.824 RESID 30 (K): CA 55.180 55.180 54.422 0.758 RESID 30 (K): CB 34.857 34.857 35.883 -1.026 RESID 30 (K): H 8.098 8.098 7.135 0.963 RESID 31 (Y): N 117.383 117.383 120.048 -2.665 RESID 31 (Y): HA 4.654 4.654 4.971 -0.317 RESID 31 (Y): C 175.551 175.551 175.446 0.105 RESID 31 (Y): CA 60.165 60.165 58.398 1.767 RESID 31 (Y): CB 41.193 41.193 38.908 2.285 RESID 31 (Y): H 8.263 8.263 8.924 -0.661 RESID 32 (V): N 120.900 120.900 123.349 -2.449 RESID 32 (V): HA 4.439 4.439 4.842 -0.403 RESID 32 (V): C 175.975 175.975 175.208 0.767 RESID 32 (V): CA 59.706 59.706 59.882 -0.176 RESID 32 (V): CB 35.507 35.507 34.041 1.466 RESID 32 (V): H 9.244 9.244 8.854 0.390 RESID 33 (L): N 130.058 130.058 127.348 2.710 RESID 33 (L): HA 5.173 5.173 5.049 0.124 RESID 33 (L): C 174.693 174.693 176.189 -1.496 RESID 33 (L): CA 53.348 53.348 53.936 -0.588 RESID 33 (L): CB 44.321 44.321 43.270 1.051 RESID 33 (L): H 8.161 8.161 8.235 -0.074 RESID 34 (V): N 129.232 129.232 125.272 3.960 RESID 34 (V): HA 4.982 4.982 4.658 0.324 RESID 34 (V): C 174.285 174.285 174.485 -0.200 RESID 34 (V): CA 61.506 61.506 61.237 0.269 RESID 34 (V): CB 32.378 32.378 32.341 0.037 RESID 34 (V): H 9.296 9.296 9.054 0.242 RESID 35 (D): N 123.675 123.675 129.271 -5.596 RESID 35 (D): HA 5.349 5.349 4.934 0.415 RESID 35 (D): C 174.258 174.258 175.285 -1.027 RESID 35 (D): CA 51.054 51.054 53.530 -2.476 RESID 35 (D): CB 40.462 40.462 41.640 -1.178 RESID 35 (D): H 8.015 8.015 8.366 -0.351 RESID 36 (F): N 126.959 126.959 125.638 1.321 RESID 36 (F): HA 5.935 5.935 5.656 0.279 RESID 36 (F): C 175.432 175.432 175.612 -0.180 RESID 36 (F): CA 58.095 58.095 58.526 -0.431 RESID 36 (F): CB 40.030 40.030 39.864 0.166 RESID 36 (F): H 9.171 9.171 8.423 0.748 RESID 37 (W): N 120.839 120.839 122.840 -2.001 RESID 37 (W): HA 5.757 5.757 5.365 0.392 RESID 37 (W): C 172.412 172.412 173.687 -1.275 RESID 37 (W): CA 55.909 55.909 55.113 0.796 RESID 37 (W): CB 32.680 32.680 33.016 -0.336 RESID 37 (W): H 9.280 9.280 9.271 0.009 RESID 38 (F): N 109.215 109.215 112.403 -3.188 RESID 38 (F): HA 3.933 3.933 4.614 -0.681 RESID 38 (F): C 176.141 176.141 174.465 1.676 RESID 38 (F): CA 57.011 57.011 56.328 0.683 RESID 38 (F): CB 39.619 39.619 41.348 -1.729 RESID 38 (F): H 7.062 7.062 8.146 -1.084 RESID 39 (A): N 125.193 125.193 124.653 0.540 RESID 39 (A): HA 4.065 4.065 4.355 -0.290 RESID 39 (A): C 179.349 179.349 177.826 1.523 RESID 39 (A): CA 56.064 56.064 54.013 2.051 RESID 39 (A): CB 19.897 19.897 18.848 1.049 RESID 39 (A): H 10.355 10.355 9.236 1.119 RESID 40 (G): N 103.437 103.437 104.311 -0.874 RESID 40 (G): C 172.732 172.732 174.003 -1.271 RESID 40 (G): CA 44.936 44.936 44.650 0.286 RESID 40 (G): H 8.583 8.583 8.213 0.370 RESID 41 (C): N 124.859 124.859 119.111 5.748 RESID 41 (C): HA 4.404 4.404 4.568 -0.164 RESID 41 (C): C 176.620 176.620 175.020 1.600 RESID 41 (C): CA 58.375 58.375 56.844 1.531 RESID 41 (C): CB 28.376 28.376 29.112 -0.736 RESID 41 (C): H 6.946 6.946 7.226 -0.280 RESID 42 (S): HA 4.040 4.040 4.280 -0.240 RESID 42 (S): CA 61.552 61.552 61.477 0.075 RESID 42 (S): CB 62.675 62.675 63.090 -0.415 RESID 43 (W): N 129.748 129.748 121.206 8.542 RESID 43 (W): HA 4.549 4.549 4.509 0.040 RESID 43 (W): C 180.400 180.400 177.203 3.197 RESID 43 (W): CA 60.249 60.249 59.858 0.391 RESID 43 (W): CB 29.592 29.592 29.932 -0.340 RESID 44 (C): N 124.462 124.462 115.648 8.814 RESID 44 (C): HA 4.251 4.251 4.293 -0.043 RESID 44 (C): C 178.643 178.643 176.276 2.367 RESID 44 (C): CA 64.849 64.849 62.186 2.663 RESID 44 (C): CB 29.422 29.422 26.655 2.767 RESID 44 (C): H 9.591 9.591 7.751 1.840 RESID 45 (R): N 117.248 117.248 118.193 -0.945 RESID 45 (R): HA 4.176 4.176 4.418 -0.242 RESID 45 (R): C 180.302 180.302 177.811 2.491 RESID 45 (R): CA 56.943 56.943 55.701 1.242 RESID 45 (R): CB 27.631 27.631 29.703 -2.072 RESID 45 (R): H 7.955 7.955 7.397 0.558 RESID 46 (K): N 120.318 120.318 120.498 -0.180 RESID 46 (K): HA 4.272 4.272 3.849 0.423 RESID 46 (K): C 177.755 177.755 177.989 -0.234 RESID 46 (K): CA 58.769 58.769 58.937 -0.168 RESID 46 (K): CB 33.157 33.157 31.434 1.723 RESID 46 (K): H 8.129 8.129 7.548 0.581 RESID 47 (E): N 114.278 114.278 117.932 -3.654 RESID 47 (E): HA 4.891 4.891 4.287 0.604 RESID 47 (E): C 178.701 178.701 178.770 -0.069 RESID 47 (E): CA 56.554 56.554 58.943 -2.389 RESID 47 (E): CB 29.766 29.766 28.963 0.803 RESID 47 (E): H 7.386 7.386 7.620 -0.234 RESID 48 (T): N 115.665 115.665 116.518 -0.853 RESID 48 (T): HA 4.048 4.048 4.123 -0.075 RESID 48 (T): C 172.392 172.392 174.150 -1.758 RESID 48 (T): CA 69.426 69.426 68.621 0.805 RESID 48 (T): CB 66.906 66.906 66.419 0.486 RESID 48 (T): H 7.810 7.810 7.607 0.203 RESID 49 (P): HA 4.289 4.289 4.143 0.146 RESID 49 (P): C 179.828 179.828 178.383 1.445 RESID 49 (P): CA 66.599 66.599 66.164 0.435 RESID 49 (P): CB 31.034 31.034 30.936 0.098 RESID 50 (Y): N 116.950 116.950 116.215 0.735 RESID 50 (Y): HA 4.138 4.138 4.243 -0.105 RESID 50 (Y): C 179.488 179.488 178.662 0.826 RESID 50 (Y): CA 61.135 61.135 60.510 0.625 RESID 50 (Y): CB 38.301 38.301 37.336 0.965 RESID 50 (Y): H 7.071 7.071 7.045 0.026 RESID 51 (L): N 123.989 123.989 121.863 2.126 RESID 51 (L): HA 3.670 3.670 4.043 -0.373 RESID 51 (L): C 178.072 178.072 178.463 -0.391 RESID 51 (L): CA 58.676 58.676 57.630 1.046 RESID 51 (L): CB 42.617 42.617 41.443 1.174 RESID 51 (L): H 8.243 8.243 8.661 -0.418 RESID 52 (L): N 119.857 119.857 120.549 -0.692 RESID 52 (L): HA 4.327 4.327 4.308 0.019 RESID 52 (L): C 178.704 178.704 178.140 0.564 RESID 52 (L): CA 58.575 58.575 58.770 -0.195 RESID 52 (L): CB 42.738 42.738 41.669 1.069 RESID 52 (L): H 9.085 9.085 8.830 0.255 RESID 53 (K): N 118.658 118.658 119.067 -0.409 RESID 53 (K): HA 4.109 4.109 3.959 0.150 RESID 53 (K): C 179.786 179.786 178.943 0.843 RESID 53 (K): CA 59.721 59.721 60.024 -0.303 RESID 53 (K): CB 33.159 33.159 32.248 0.911 RESID 53 (K): H 7.807 7.807 8.025 -0.218 RESID 54 (T): N 116.869 116.869 116.722 0.147 RESID 54 (T): HA 3.965 3.965 4.164 -0.199 RESID 54 (T): C 175.328 175.328 176.537 -1.209 RESID 54 (T): CA 67.683 67.683 66.979 0.704 RESID 54 (T): CB 68.452 68.452 69.153 -0.701 RESID 54 (T): H 7.771 7.771 8.165 -0.394 RESID 55 (Y): N 122.202 122.202 122.624 -0.422 RESID 55 (Y): HA 4.272 4.272 4.209 0.063 RESID 55 (Y): C 176.809 176.809 177.302 -0.493 RESID 55 (Y): CA 62.737 62.737 62.073 0.664 RESID 55 (Y): CB 39.280 39.280 38.555 0.725 RESID 55 (Y): H 9.145 9.145 8.783 0.362 RESID 56 (N): N 113.858 113.858 117.292 -3.434 RESID 56 (N): HA 4.263 4.263 4.255 0.008 RESID 56 (N): C 177.427 177.427 176.945 0.482 RESID 56 (N): CA 55.930 55.930 55.710 0.220 RESID 56 (N): CB 37.954 37.954 38.402 -0.448 RESID 56 (N): H 8.850 8.850 8.545 0.305 RESID 57 (A): N 118.829 118.829 119.219 -0.390 RESID 57 (A): HA 4.064 4.064 4.010 0.054 RESID 57 (A): C 180.445 180.445 178.188 2.257 RESID 57 (A): CA 54.351 54.351 53.883 0.468 RESID 57 (A): CB 19.194 19.194 18.542 0.652 RESID 57 (A): H 7.436 7.436 7.434 0.002 RESID 58 (F): N 112.082 112.082 115.336 -3.254 RESID 58 (F): HA 4.921 4.921 4.678 0.243 RESID 58 (F): C 176.999 176.999 177.094 -0.095 RESID 58 (F): CA 58.067 58.067 57.272 0.795 RESID 58 (F): CB 40.490 40.490 39.115 1.375 RESID 58 (F): H 7.480 7.480 7.588 -0.108 RESID 59 (K): N 120.666 120.666 121.429 -0.763 RESID 59 (K): HA 4.803 4.803 4.394 0.409 RESID 59 (K): C 177.157 177.157 177.570 -0.413 RESID 59 (K): CA 59.081 59.081 59.425 -0.344 RESID 59 (K): CB 30.568 30.568 31.644 -1.076 RESID 59 (K): H 8.411 8.411 7.881 0.530 RESID 60 (D): N 118.908 118.908 118.740 0.168 RESID 60 (D): HA 5.125 5.125 4.717 0.408 RESID 60 (D): C 176.889 176.889 176.478 0.411 RESID 60 (D): CA 54.649 54.649 55.394 -0.745 RESID 60 (D): CB 40.712 40.712 39.855 0.857 RESID 60 (D): H 8.574 8.574 8.497 0.077 RESID 61 (K): N 121.021 121.021 119.511 1.510 RESID 61 (K): HA 4.714 4.714 4.611 0.103 RESID 61 (K): C 175.968 175.968 176.677 -0.709 RESID 61 (K): CA 55.137 55.137 55.885 -0.748 RESID 61 (K): CB 33.078 33.078 32.678 0.400 RESID 61 (K): H 8.278 8.278 7.916 0.362 RESID 62 (G): C 173.837 173.837 173.208 0.629 RESID 62 (G): CA 47.050 47.050 45.274 1.776 RESID 63 (F): N 120.476 120.476 120.088 0.388 RESID 63 (F): HA 6.033 6.033 5.746 0.287 RESID 63 (F): C 173.613 173.613 173.421 0.192 RESID 63 (F): CA 55.850 55.850 56.796 -0.946 RESID 63 (F): CB 42.675 42.675 42.972 -0.298 RESID 63 (F): H 7.413 7.413 7.578 -0.165 RESID 64 (T): N 119.903 119.903 118.746 1.157 RESID 64 (T): HA 4.097 4.097 4.750 -0.653 RESID 64 (T): C 170.397 170.397 172.168 -1.771 RESID 64 (T): CA 60.261 60.261 59.798 0.463 RESID 64 (T): CB 69.507 69.507 71.474 -1.967 RESID 64 (T): H 7.665 7.665 8.532 -0.867 RESID 65 (I): N 117.277 117.277 122.113 -4.836 RESID 65 (I): HA 4.476 4.476 4.049 0.427 RESID 65 (I): C 173.056 173.056 173.610 -0.554 RESID 65 (I): CA 59.708 59.708 60.675 -0.966 RESID 65 (I): CB 39.845 39.845 40.137 -0.292 RESID 65 (I): H 7.321 7.321 8.391 -1.070 RESID 66 (Y): N 131.968 131.968 129.048 2.920 RESID 66 (Y): HA 5.247 5.247 5.381 -0.134 RESID 66 (Y): C 174.074 174.074 174.776 -0.702 RESID 66 (Y): CA 54.965 54.965 55.033 -0.068 RESID 66 (Y): CB 41.117 41.117 39.899 1.218 RESID 66 (Y): H 9.038 9.038 9.150 -0.112 RESID 67 (G): N 114.364 114.364 115.272 -0.908 RESID 67 (G): C 172.461 172.461 172.858 -0.397 RESID 67 (G): CA 45.000 45.000 44.518 0.482 RESID 67 (G): H 9.188 9.188 8.753 0.435 RESID 68 (V): N 126.938 126.938 128.674 -1.736 RESID 68 (V): HA 4.136 4.136 5.057 -0.921 RESID 68 (V): C 173.822 173.822 175.424 -1.602 RESID 68 (V): CA 61.498 61.498 61.512 -0.014 RESID 68 (V): CB 33.558 33.558 32.358 1.200 RESID 68 (V): H 9.309 9.309 8.859 0.450 RESID 69 (S): N 118.813 118.813 121.654 -2.841 RESID 69 (S): HA 5.527 5.527 5.425 0.102 RESID 69 (S): C 175.753 175.753 174.318 1.435 RESID 69 (S): CA 54.407 54.407 55.667 -1.260 RESID 69 (S): CB 63.630 63.630 65.658 -2.028 RESID 69 (S): H 8.124 8.124 9.211 -1.087 RESID 70 (T): N 113.861 113.861 113.287 0.574 RESID 70 (T): HA 4.381 4.381 4.371 0.010 RESID 70 (T): C 175.001 175.001 173.165 1.836 RESID 70 (T): CA 60.259 60.259 60.435 -0.176 RESID 70 (T): CB 67.291 67.291 69.201 -1.910 RESID 70 (T): H 7.656 7.656 7.960 -0.304 RESID 71 (D): N 125.133 125.133 122.554 2.579 RESID 71 (D): HA 4.070 4.070 4.534 -0.464 RESID 71 (D): C 175.685 175.685 176.593 -0.908 RESID 71 (D): CA 57.612 57.612 54.835 2.777 RESID 71 (D): CB 42.369 42.369 41.276 1.093 RESID 71 (D): H 8.931 8.931 7.882 1.049 RESID 72 (R): N 118.814 118.814 123.191 -4.377 RESID 72 (R): HA 4.195 4.195 3.924 0.271 RESID 72 (R): C 177.300 177.300 176.962 0.338 RESID 72 (R): CA 56.809 56.809 57.760 -0.951 RESID 72 (R): CB 31.111 31.111 30.185 0.926 RESID 72 (R): H 8.057 8.057 8.438 -0.381 RESID 73 (R): N 118.174 118.174 121.695 -3.521 RESID 73 (R): HA 4.754 4.754 4.411 0.343 RESID 73 (R): C 176.503 176.503 176.400 0.103 RESID 73 (R): CA 54.536 54.536 55.596 -1.060 RESID 73 (R): CB 31.028 31.028 30.070 0.958 RESID 73 (R): H 8.639 8.639 8.245 0.394 RESID 74 (E): N 127.609 127.609 125.642 1.967 RESID 74 (E): HA 4.079 4.079 4.079 0.000 RESID 74 (E): C 178.107 178.107 177.425 0.682 RESID 74 (E): CA 59.785 59.785 60.297 -0.512 RESID 74 (E): CB 30.098 30.098 30.208 -0.110 RESID 74 (E): H 9.129 9.129 8.634 0.494 RESID 75 (E): N 117.874 117.874 118.642 -0.768 RESID 75 (E): HA 4.100 4.100 4.126 -0.026 RESID 75 (E): C 178.993 178.993 178.529 0.464 RESID 75 (E): CA 60.127 60.127 59.260 0.867 RESID 75 (E): CB 29.291 29.291 28.341 0.950 RESID 75 (E): H 9.745 9.745 8.570 1.175 RESID 76 (D): N 119.182 119.182 119.941 -0.759 RESID 76 (D): HA 4.366 4.366 4.532 -0.166 RESID 76 (D): C 178.107 178.107 177.815 0.292 RESID 76 (D): CA 56.973 56.973 56.739 0.234 RESID 76 (D): CB 40.520 40.520 40.600 -0.080 RESID 76 (D): H 7.004 7.004 8.442 -1.438 RESID 77 (W): N 123.008 123.008 123.469 -0.461 RESID 77 (W): HA 4.149 4.149 4.292 -0.143 RESID 77 (W): C 176.236 176.236 177.896 -1.660 RESID 77 (W): CA 60.483 60.483 61.515 -1.032 RESID 77 (W): CB 28.535 28.535 29.240 -0.705 RESID 77 (W): H 7.112 7.112 7.966 -0.854 RESID 78 (K): N 115.727 115.727 118.149 -2.422 RESID 78 (K): HA 3.245 3.245 3.495 -0.250 RESID 78 (K): C 179.426 179.426 178.674 0.752 RESID 78 (K): CA 60.432 60.432 59.394 1.038 RESID 78 (K): CB 32.745 32.745 31.845 0.900 RESID 78 (K): H 8.431 8.431 8.469 -0.038 RESID 79 (K): N 118.321 118.321 119.715 -1.394 RESID 79 (K): HA 4.020 4.020 3.922 0.098 RESID 79 (K): C 178.239 178.239 178.565 -0.326 RESID 79 (K): CA 59.067 59.067 59.415 -0.348 RESID 79 (K): CB 32.463 32.463 32.492 -0.029 RESID 79 (K): H 7.690 7.690 7.751 -0.061 RESID 80 (A): N 120.679 120.679 122.221 -1.542 RESID 80 (A): HA 4.155 4.155 4.476 -0.321 RESID 80 (A): C 178.811 178.811 180.162 -1.351 RESID 80 (A): CA 55.087 55.087 54.850 0.237 RESID 80 (A): CB 18.758 18.758 18.536 0.222 RESID 80 (A): H 7.560 7.560 8.558 -0.998 RESID 81 (I): N 118.019 118.019 118.200 -0.181 RESID 81 (I): HA 3.402 3.402 3.826 -0.424 RESID 81 (I): C 178.113 178.113 178.310 -0.197 RESID 81 (I): CA 64.520 64.520 62.613 1.907 RESID 81 (I): CB 38.204 38.204 36.475 1.729 RESID 81 (I): H 7.514 7.514 7.736 -0.222 RESID 82 (E): N 117.252 117.252 120.083 -2.831 RESID 82 (E): HA 4.094 4.094 3.869 0.225 RESID 82 (E): C 179.558 179.558 178.194 1.364 RESID 82 (E): CA 58.580 58.580 58.461 0.119 RESID 82 (E): CB 29.383 29.383 29.162 0.221 RESID 82 (E): H 7.401 7.401 7.607 -0.206 RESID 83 (E): N 119.340 119.340 118.426 0.914 RESID 83 (E): HA 3.898 3.898 4.045 -0.147 RESID 83 (E): C 178.740 178.740 178.251 0.489 RESID 83 (E): CA 58.999 58.999 58.550 0.450 RESID 83 (E): CB 29.920 29.920 29.816 0.104 RESID 83 (E): H 8.191 8.191 7.843 0.348 RESID 84 (D): N 118.449 118.449 115.330 3.119 RESID 84 (D): HA 4.274 4.274 4.450 -0.176 RESID 84 (D): C 175.597 175.597 176.353 -0.756 RESID 84 (D): CA 55.047 55.047 54.215 0.832 RESID 84 (D): CB 39.896 39.896 41.667 -1.771 RESID 84 (D): H 8.252 8.252 7.613 0.639 RESID 85 (K): N 116.410 116.410 116.327 0.083 RESID 85 (K): HA 3.173 3.173 3.344 -0.171 RESID 85 (K): C 176.856 176.856 175.130 1.726 RESID 85 (K): CA 55.973 55.973 56.331 -0.358 RESID 85 (K): CB 28.868 28.868 29.354 -0.486 RESID 85 (K): H 7.890 7.890 7.777 0.113 RESID 86 (S): N 112.295 112.295 114.793 -2.498 RESID 86 (S): HA 3.139 3.139 3.667 -0.528 RESID 86 (S): C 175.805 175.805 173.042 2.763 RESID 86 (S): CA 53.637 53.637 57.818 -4.181 RESID 86 (S): CB 60.736 60.736 61.425 -0.689 RESID 86 (S): H 7.327 7.327 7.391 -0.064 RESID 87 (Y): N 120.962 120.962 126.488 -5.526 RESID 87 (Y): HA 4.305 4.305 4.133 0.172 RESID 87 (Y): C 177.064 177.064 174.004 3.060 RESID 87 (Y): CA 57.223 57.223 58.080 -0.857 RESID 87 (Y): CB 36.353 36.353 37.096 -0.743 RESID 87 (Y): H 6.933 6.933 7.440 -0.507 RESID 88 (W): N 118.597 118.597 122.521 -3.924 RESID 88 (W): HA 4.851 4.851 4.826 0.025 RESID 88 (W): C 175.456 175.456 174.393 1.063 RESID 88 (W): CA 56.236 56.236 55.743 0.493 RESID 88 (W): CB 25.727 25.727 29.532 -3.805 RESID 88 (W): H 6.552 6.552 7.196 -0.644 RESID 89 (N): N 118.067 118.067 121.490 -3.423 RESID 89 (N): HA 5.049 5.049 5.125 -0.076 RESID 89 (N): C 173.773 173.773 174.691 -0.918 RESID 89 (N): CA 55.456 55.456 52.625 2.831 RESID 89 (N): CB 39.197 39.197 39.169 0.028 RESID 89 (N): H 7.864 7.864 8.446 -0.582 RESID 90 (Q): N 125.392 125.392 121.357 4.035 RESID 90 (Q): HA 5.497 5.497 5.009 0.488 RESID 90 (Q): C 176.491 176.491 174.435 2.056 RESID 90 (Q): CA 55.460 55.460 54.771 0.689 RESID 90 (Q): CB 31.227 31.227 30.701 0.526 RESID 90 (Q): H 7.904 7.904 8.377 -0.473 RESID 91 (V): N 114.434 114.434 121.965 -7.531 RESID 91 (V): HA 5.480 5.480 4.754 0.726 RESID 91 (V): C 174.248 174.248 172.801 1.447 RESID 91 (V): CA 59.006 59.006 60.334 -1.327 RESID 91 (V): CB 36.638 36.638 36.060 0.578 RESID 91 (V): H 9.585 9.585 9.260 0.325 RESID 92 (L): N 126.910 126.910 129.220 -2.310 RESID 92 (L): HA 4.069 4.069 4.699 -0.630 RESID 92 (L): C 177.696 177.696 175.405 2.291 RESID 92 (L): CA 52.844 52.844 52.309 0.535 RESID 92 (L): CB 42.947 42.947 43.648 -0.701 RESID 92 (L): H 8.941 8.941 8.832 0.109 RESID 93 (L): N 125.673 125.673 127.776 -2.103 RESID 93 (L): HA 4.400 4.400 4.411 -0.011 RESID 93 (L): C 177.291 177.291 176.915 0.376 RESID 93 (L): CA 54.951 54.951 55.887 -0.936 RESID 93 (L): CB 43.179 43.179 41.679 1.500 RESID 93 (L): H 8.038 8.038 8.618 -0.580 RESID 94 (Q): N 122.206 122.206 122.578 -0.372 RESID 94 (Q): HA 4.237 4.237 4.371 -0.134 RESID 94 (Q): C 178.246 178.246 176.908 1.338 RESID 94 (Q): CA 55.775 55.775 54.959 0.816 RESID 94 (Q): CB 29.255 29.255 30.116 -0.861 RESID 94 (Q): H 9.298 9.298 8.090 1.208 RESID 95 (K): N 122.668 122.668 122.361 0.307 RESID 95 (K): HA 3.966 3.966 3.905 0.061 RESID 95 (K): C 178.787 178.787 177.064 1.723 RESID 95 (K): CA 60.072 60.072 59.573 0.499 RESID 95 (K): CB 32.465 32.465 31.608 0.857 RESID 95 (K): H 8.645 8.645 8.819 -0.174 RESID 96 (D): N 116.775 116.775 117.095 -0.320 RESID 96 (D): HA 4.580 4.580 4.612 -0.032 RESID 96 (D): C 176.220 176.220 178.406 -2.186 RESID 96 (D): CA 56.346 56.346 56.029 0.318 RESID 96 (D): CB 40.557 40.557 40.105 0.452 RESID 96 (D): H 8.606 8.606 8.219 0.387 RESID 97 (D): N 118.213 118.213 121.483 -3.270 RESID 97 (D): HA 4.927 4.927 4.285 0.642 RESID 97 (D): C 176.954 176.954 178.149 -1.195 RESID 97 (D): CA 55.359 55.359 57.087 -1.728 RESID 97 (D): CB 42.324 42.324 40.637 1.687 RESID 97 (D): H 7.988 7.988 8.275 -0.287 RESID 98 (V): N 118.907 118.907 119.576 -0.669 RESID 98 (V): HA 3.416 3.416 3.450 -0.034 RESID 98 (V): C 176.470 176.470 177.844 -1.374 RESID 98 (V): CA 67.778 67.778 66.573 1.205 RESID 98 (V): CB 32.391 32.391 31.606 0.785 RESID 98 (V): H 7.098 7.098 8.562 -1.464 RESID 99 (K): N 117.909 117.909 119.690 -1.781 RESID 99 (K): HA 3.943 3.943 3.953 -0.010 RESID 99 (K): C 178.762 178.762 178.577 0.185 RESID 99 (K): CA 60.145 60.145 59.129 1.016 RESID 99 (K): CB 32.012 32.012 31.787 0.225 RESID 99 (K): H 8.304 8.304 7.582 0.722 RESID 100 (D): N 117.843 117.843 119.477 -1.634 RESID 100 (D): HA 4.478 4.478 4.367 0.111 RESID 100 (D): C 179.694 179.694 179.048 0.646 RESID 100 (D): CA 57.526 57.526 57.659 -0.133 RESID 100 (D): CB 40.828 40.828 40.697 0.131 RESID 100 (D): H 8.024 8.024 7.678 0.346 RESID 101 (V): N 122.202 122.202 121.171 1.031 RESID 101 (V): HA 3.995 3.995 3.558 0.437 RESID 101 (V): C 178.533 178.533 177.939 0.594 RESID 101 (V): CA 67.002 67.002 66.414 0.588 RESID 101 (V): CB 32.037 32.037 31.885 0.152 RESID 101 (V): H 8.205 8.205 7.859 0.346 RESID 102 (L): N 118.798 118.798 118.851 -0.053 RESID 102 (L): HA 3.780 3.780 3.438 0.342 RESID 102 (L): C 180.254 180.254 178.639 1.615 RESID 102 (L): CA 58.941 58.941 57.841 1.100 RESID 102 (L): CB 40.439 40.439 41.252 -0.813 RESID 102 (L): H 8.422 8.422 7.516 0.906 RESID 103 (E): N 116.915 116.915 119.774 -2.859 RESID 103 (E): HA 4.135 4.135 3.789 0.346 RESID 103 (E): C 180.910 180.910 179.329 1.581 RESID 103 (E): CA 59.403 59.403 59.563 -0.160 RESID 103 (E): CB 29.731 29.731 29.734 -0.003 RESID 103 (E): H 8.262 8.262 8.368 -0.106 RESID 104 (S): N 117.866 117.866 116.098 1.768 RESID 104 (S): HA 4.216 4.216 4.197 0.019 RESID 104 (S): C 175.455 175.455 176.978 -1.523 RESID 104 (S): CA 62.019 62.019 61.819 0.200 RESID 104 (S): CB 62.891 62.891 62.930 -0.039 RESID 104 (S): H 8.544 8.544 8.231 0.313 RESID 105 (Y): N 117.278 117.278 120.219 -2.941 RESID 105 (Y): HA 4.272 4.272 4.606 -0.334 RESID 105 (Y): C 174.750 174.750 174.977 -0.227 RESID 105 (Y): CA 59.859 59.859 57.141 2.718 RESID 105 (Y): CB 39.711 39.711 36.985 2.726 RESID 105 (Y): H 7.691 7.691 7.658 0.033 RESID 106 (C): N 116.897 116.897 115.911 0.986 RESID 106 (C): HA 3.895 3.895 4.066 -0.171 RESID 106 (C): C 174.056 174.056 173.779 0.277 RESID 106 (C): CA 59.610 59.610 60.000 -0.390 RESID 106 (C): CB 25.032 25.032 24.915 0.117 RESID 106 (C): H 7.862 7.862 8.288 -0.426 RESID 107 (I): N 118.885 118.885 121.721 -2.836 RESID 107 (I): HA 3.339 3.339 3.484 -0.145 RESID 107 (I): C 176.793 176.793 175.807 0.986 RESID 107 (I): CA 62.745 62.745 61.386 1.359 RESID 107 (I): CB 38.079 38.079 37.186 0.893 RESID 107 (I): H 7.707 7.707 7.816 -0.109 RESID 108 (V): N 123.983 123.983 127.251 -3.268 RESID 108 (V): HA 4.274 4.274 4.042 0.232 RESID 108 (V): C 175.476 175.476 176.002 -0.526 RESID 108 (V): CA 61.624 61.624 62.449 -0.825 RESID 108 (V): CB 33.008 33.008 32.566 0.442 RESID 108 (V): H 8.656 8.656 8.139 0.517 RESID 109 (G): N 110.120 110.120 106.981 3.139 RESID 109 (G): C 169.982 169.982 172.178 -2.196 RESID 109 (G): CA 44.603 44.603 45.063 -0.460 RESID 109 (G): H 7.500 7.500 7.267 0.233 RESID 110 (F): N 115.276 115.276 118.305 -3.029 RESID 110 (F): HA 4.774 4.774 5.201 -0.427 RESID 110 (F): C 174.361 174.361 174.447 -0.086 RESID 110 (F): CA 55.687 55.687 55.805 -0.118 RESID 110 (F): CB 41.951 41.951 41.100 0.851 RESID 110 (F): H 8.203 8.203 8.318 -0.115 RESID 111 (P): HA 5.359 5.359 5.291 0.068 RESID 111 (P): C 175.691 175.691 175.937 -0.246 RESID 111 (P): CA 63.157 63.157 62.700 0.457 RESID 111 (P): CB 35.304 35.304 33.042 2.262 RESID 112 (H): N 123.708 123.708 118.807 4.901 RESID 112 (H): HA 4.963 4.963 4.968 -0.005 RESID 112 (H): C 173.649 173.649 174.101 -0.452 RESID 112 (H): CA 57.074 57.074 56.330 0.744 RESID 112 (H): CB 32.197 32.197 31.940 0.257 RESID 112 (H): H 8.952 8.952 8.596 0.356 RESID 113 (I): N 128.596 128.596 127.811 0.785 RESID 113 (I): HA 5.697 5.697 5.337 0.360 RESID 113 (I): C 176.130 176.130 174.622 1.508 RESID 113 (I): CA 60.995 60.995 59.837 1.158 RESID 113 (I): CB 38.055 38.055 40.740 -2.685 RESID 113 (I): H 8.808 8.808 8.673 0.135 RESID 114 (I): N 119.668 119.668 120.436 -0.768 RESID 114 (I): HA 4.973 4.973 4.774 0.199 RESID 114 (I): C 173.186 173.186 173.424 -0.238 RESID 114 (I): CA 58.730 58.730 58.907 -0.177 RESID 114 (I): CB 42.540 42.540 42.202 0.338 RESID 114 (I): H 8.721 8.721 8.431 0.290 RESID 115 (L): N 122.770 122.770 125.203 -2.433 RESID 115 (L): HA 5.275 5.275 5.336 -0.061 RESID 115 (L): C 173.601 173.601 175.156 -1.555 RESID 115 (L): CA 53.782 53.782 53.064 0.718 RESID 115 (L): CB 46.134 46.134 44.624 1.510 RESID 115 (L): H 8.665 8.665 9.040 -0.375 RESID 116 (V): N 130.411 130.411 122.297 8.114 RESID 116 (V): HA 4.858 4.858 5.235 -0.377 RESID 116 (V): C 174.565 174.565 175.641 -1.076 RESID 116 (V): CA 60.804 60.804 58.961 1.843 RESID 116 (V): CB 33.915 33.915 34.051 -0.136 RESID 116 (V): H 9.472 9.472 9.257 0.215 RESID 117 (D): N 127.896 127.896 124.702 3.194 RESID 117 (D): HA 4.392 4.392 4.819 -0.427 RESID 117 (D): C 176.567 176.567 176.424 0.143 RESID 117 (D): CA 52.600 52.600 51.730 0.870 RESID 117 (D): CB 40.584 40.584 39.902 0.682 RESID 117 (D): H 9.429 9.429 8.846 0.583 RESID 118 (P): HA 4.194 4.194 4.332 -0.138 RESID 118 (P): C 177.534 177.534 178.060 -0.526 RESID 118 (P): CA 65.165 65.165 65.060 0.105 RESID 118 (P): CB 32.813 32.813 31.853 0.960 RESID 119 (E): N 114.015 114.015 117.228 -3.213 RESID 119 (E): HA 4.339 4.339 4.134 0.205 RESID 119 (E): C 176.722 176.722 177.307 -0.585 RESID 119 (E): CA 55.639 55.639 57.708 -2.068 RESID 119 (E): CB 30.577 30.577 30.205 0.372 RESID 119 (E): H 7.733 7.733 8.009 -0.276 RESID 120 (G): N 108.218 108.218 105.837 2.381 RESID 120 (G): C 174.110 174.110 172.990 1.120 RESID 120 (G): CA 45.396 45.396 44.795 0.601 RESID 120 (G): H 8.588 8.588 8.443 0.145 RESID 121 (K): N 121.778 121.778 120.304 1.474 RESID 121 (K): HA 4.859 4.859 5.065 -0.206 RESID 121 (K): C 176.458 176.458 175.594 0.864 RESID 121 (K): CA 54.962 54.962 54.480 0.482 RESID 121 (K): CB 33.452 33.452 35.415 -1.963 RESID 121 (K): H 8.600 8.600 8.531 0.069 RESID 122 (I): N 122.058 122.058 124.970 -2.912 RESID 122 (I): HA 4.272 4.272 4.267 0.005 RESID 122 (I): C 177.084 177.084 176.521 0.563 RESID 122 (I): CA 62.819 62.819 62.295 0.524 RESID 122 (I): CB 38.648 38.648 36.827 1.821 RESID 122 (I): H 9.006 9.006 9.108 -0.102 RESID 123 (V): N 120.561 120.561 128.854 -8.293 RESID 123 (V): HA 4.755 4.755 4.007 0.748 RESID 123 (V): C 175.584 175.584 174.698 0.886 RESID 123 (V): CA 61.151 61.151 62.863 -1.712 RESID 123 (V): CB 33.401 33.401 32.460 0.941 RESID 123 (V): H 9.054 9.054 8.218 0.836 RESID 124 (A): N 121.102 121.102 122.390 -1.288 RESID 124 (A): HA 4.657 4.657 4.646 0.011 RESID 124 (A): C 174.832 174.832 174.972 -0.140 RESID 124 (A): CA 52.460 52.460 51.129 1.331 RESID 124 (A): CB 22.830 22.830 21.273 1.556 RESID 124 (A): H 7.793 7.793 7.784 0.009 RESID 125 (K): N 117.637 117.637 126.581 -8.944 RESID 125 (K): HA 5.033 5.033 4.475 0.558 RESID 125 (K): C 173.417 173.417 175.616 -2.199 RESID 125 (K): CA 55.141 55.141 54.723 0.418 RESID 125 (K): CB 36.651 36.651 35.531 1.120 RESID 125 (K): H 8.872 8.872 8.494 0.378 RESID 126 (E): N 115.236 115.236 119.905 -4.669 RESID 126 (E): HA 3.998 3.998 3.833 0.165 RESID 126 (E): C 175.998 175.998 175.137 0.861 RESID 126 (E): CA 56.962 56.962 57.252 -0.290 RESID 126 (E): CB 26.435 26.435 26.986 -0.551 RESID 126 (E): H 7.941 7.941 8.466 -0.525 RESID 127 (L): N 118.584 118.584 120.503 -1.919 RESID 127 (L): HA 4.382 4.382 4.577 -0.195 RESID 127 (L): C 176.766 176.766 175.845 0.921 RESID 127 (L): CA 54.609 54.609 53.315 1.294 RESID 127 (L): CB 43.963 43.963 44.102 -0.139 RESID 127 (L): H 7.300 7.300 7.476 -0.176 RESID 128 (R): N 118.625 118.625 118.375 0.250 RESID 128 (R): HA 4.475 4.475 4.746 -0.271 RESID 128 (R): C 177.113 177.113 177.953 -0.840 RESID 128 (R): CA 53.390 53.390 54.073 -0.683 RESID 128 (R): CB 34.612 34.612 32.339 2.273 RESID 128 (R): H 7.929 7.929 8.474 -0.545 RESID 129 (G): N 114.010 114.010 109.168 4.842 RESID 129 (G): C 175.931 175.931 175.477 0.454 RESID 129 (G): CA 45.461 45.461 47.078 -1.617 RESID 129 (G): H 10.649 10.649 8.876 1.773 RESID 130 (D): N 123.975 123.975 120.085 3.890 RESID 130 (D): HA 4.532 4.532 4.498 0.034 RESID 130 (D): C 177.507 177.507 177.148 0.359 RESID 130 (D): CA 57.372 57.372 57.052 0.320 RESID 130 (D): CB 40.903 40.903 40.590 0.312 RESID 130 (D): H 8.540 8.540 8.221 0.319 RESID 131 (D): N 116.806 116.806 120.974 -4.168 RESID 131 (D): HA 4.570 4.570 4.343 0.227 RESID 131 (D): C 179.038 179.038 178.467 0.571 RESID 131 (D): CA 56.983 56.983 57.714 -0.731 RESID 131 (D): CB 40.934 40.934 40.550 0.384 RESID 131 (D): H 7.907 7.907 8.350 -0.443 RESID 132 (L): N 123.869 123.869 120.648 3.221 RESID 132 (L): HA 3.791 3.791 3.878 -0.087 RESID 132 (L): C 176.343 176.343 178.381 -2.038 RESID 132 (L): CA 59.784 59.784 58.368 1.416 RESID 132 (L): CB 41.768 41.768 41.637 0.131 RESID 132 (L): H 7.542 7.542 8.471 -0.929 RESID 133 (Y): N 120.042 120.042 119.755 0.287 RESID 133 (Y): HA 3.996 3.996 4.150 -0.154 RESID 133 (Y): C 177.426 177.426 177.418 0.008 RESID 133 (Y): CA 62.133 62.133 62.377 -0.244 RESID 133 (Y): CB 38.576 38.576 38.686 -0.110 RESID 133 (Y): H 7.384 7.384 7.586 -0.202 RESID 134 (N): N 114.936 114.936 115.454 -0.518 RESID 134 (N): HA 4.403 4.403 4.415 -0.012 RESID 134 (N): C 178.703 178.703 177.636 1.067 RESID 134 (N): CA 55.809 55.809 56.192 -0.383 RESID 134 (N): CB 38.208 38.208 38.056 0.152 RESID 134 (N): H 8.399 8.399 8.753 -0.354 RESID 135 (T): N 117.387 117.387 117.375 0.012 RESID 135 (T): HA 3.920 3.920 3.676 0.244 RESID 135 (T): C 175.323 175.323 176.346 -1.023 RESID 135 (T): CA 67.402 67.402 66.594 0.808 RESID 135 (T): CB 68.111 68.111 68.777 -0.666 RESID 135 (T): H 8.265 8.265 7.777 0.488 RESID 136 (V): N 121.207 121.207 120.771 0.436 RESID 136 (V): HA 3.015 3.015 3.448 -0.433 RESID 136 (V): C 176.457 176.457 177.150 -0.693 RESID 136 (V): CA 68.272 68.272 66.083 2.189 RESID 136 (V): CB 30.941 30.941 30.037 0.904 RESID 136 (V): H 7.595 7.595 7.635 -0.040 RESID 137 (E): N 118.266 118.266 119.682 -1.416 RESID 137 (E): HA 2.682 2.682 3.706 -1.024 RESID 137 (E): C 177.482 177.482 179.004 -1.522 RESID 137 (E): CA 59.930 59.930 59.682 0.248 RESID 137 (E): CB 29.782 29.782 29.154 0.628 RESID 137 (E): H 8.114 8.114 7.988 0.126 RESID 138 (K): N 116.431 116.431 118.974 -2.543 RESID 138 (K): HA 3.768 3.768 4.121 -0.353 RESID 138 (K): C 179.193 179.193 178.263 0.930 RESID 138 (K): CA 59.040 59.040 58.420 0.620 RESID 138 (K): CB 32.158 32.158 31.992 0.166 RESID 138 (K): H 7.133 7.133 7.691 -0.558 RESID 139 (F): N 116.336 116.336 118.781 -2.445 RESID 139 (F): HA 4.010 4.010 4.329 -0.319 RESID 139 (F): C 177.855 177.855 178.411 -0.556 RESID 139 (F): CA 62.384 62.384 60.602 1.782 RESID 139 (F): CB 39.352 39.352 39.109 0.242 RESID 139 (F): H 7.338 7.338 7.476 -0.138 RESID 140 (V): N 116.491 116.491 115.339 1.152 RESID 140 (V): HA 3.524 3.524 3.854 -0.330 RESID 140 (V): C 177.747 177.747 176.493 1.254 RESID 140 (V): CA 65.242 65.242 64.433 0.809 RESID 140 (V): CB 31.390 31.390 31.205 0.185 RESID 140 (V): H 8.332 8.332 8.260 0.072 RESID 141 (N): N 116.956 116.956 117.817 -0.861 RESID 141 (N): HA 4.826 4.826 4.791 0.035 RESID 141 (N): C 176.997 176.997 174.348 2.649 RESID 141 (N): CA 53.677 53.677 52.161 1.516 RESID 141 (N): CB 38.448 38.448 39.551 -1.103 RESID 141 (N): H 7.862 7.862 7.607 0.255 RESID 142 (G): N 107.938 107.938 106.324 1.614 RESID 142 (G): C 174.336 174.336 173.395 0.941 RESID 142 (G): CA 45.985 45.985 44.533 1.452 RESID 142 (G): H 7.466 7.466 7.239 0.227 RESID 143 (A): N 123.441 123.441 123.566 -0.125 RESID 143 (A): HA 4.341 4.341 4.270 0.071 RESID 143 (A): C 178.212 178.212 178.155 0.057 RESID 143 (A): CA 52.826 52.826 53.112 -0.286 RESID 143 (A): CB 19.244 19.244 19.253 -0.009 RESID 143 (A): H 7.950 7.950 8.528 -0.578 RESID 144 (K): N 120.149 120.149 114.694 5.455 RESID 144 (K): HA 4.295 4.295 3.938 0.357 RESID 144 (K): C 176.945 176.945 175.772 1.173 RESID 144 (K): CA 56.519 56.519 56.610 -0.091 RESID 144 (K): CB 33.030 33.030 30.527 2.503 RESID 144 (K): H 8.187 8.187 8.333 -0.146 RESID 145 (E): N 120.992 120.992 118.710 2.282 RESID 145 (E): HA 4.295 4.295 4.223 0.072 RESID 145 (E): C 177.116 177.116 176.951 0.165 RESID 145 (E): CA 56.903 56.903 56.484 0.419 RESID 145 (E): CB 30.242 30.242 29.725 0.517 RESID 145 (E): H 8.363 8.363 8.183 0.180 RESID 146 (G): N 109.467 109.467 110.093 -0.626 RESID 146 (G): C 174.108 174.108 174.180 -0.072 RESID 146 (G): CA 45.401 45.401 45.090 0.311 RESID 146 (G): H 8.371 8.371 8.171 0.200 RESID 151 (H): HA 4.609 4.609 3.756 0.853 RESID 151 (H): C 174.258 174.258 174.178 0.080 RESID 151 (H): CA 56.165 56.165 57.527 -1.362 RESID 151 (H): CB 30.833 30.833 28.800 2.033 N HA C CA CB H RESID 3 (L): ----- -0.068 0.465 -0.056 0.331 ----- RESID 4 (A): 3.070 -0.026 2.149 0.075 0.337 0.162 RESID 5 (T): ----- -0.509 -0.372 1.839 -1.009 ----- RESID 6 (G): 0.314 ----- 0.278 0.024 ----- 0.440 RESID 7 (S): -2.031 -0.028 -1.129 0.360 -0.078 0.165 RESID 8 (V): -1.027 -0.355 0.612 0.062 -0.000 0.218 RESID 9 (A): 1.580 -0.678 -0.293 1.436 -0.792 -0.299 RESID 10 (P): ----- -0.050 -1.214 -0.314 0.276 ----- RESID 11 (A): -4.576 -0.168 0.113 1.919 -0.371 -0.222 RESID 12 (I): -7.969 0.260 -1.103 1.671 7.077 -0.956 RESID 13 (T): -2.696 -0.274 -1.346 0.615 2.737 -0.871 RESID 14 (G): -0.676 ----- -1.864 1.152 ----- -0.886 RESID 15 (I): -0.651 -0.142 0.483 -1.514 -1.535 -0.389 RESID 16 (D): -0.062 0.354 1.959 0.050 -0.882 0.571 RESID 17 (L): -1.542 0.271 -0.536 0.569 1.130 -0.524 RESID 18 (K): 0.531 0.337 -0.721 -2.226 0.098 -0.403 RESID 19 (G): 2.004 ----- 0.534 1.038 ----- 0.087 RESID 20 (N): 0.205 -0.022 -0.083 -0.660 -0.405 -0.085 RESID 21 (S): -0.889 -0.063 -0.339 0.742 0.580 0.009 RESID 22 (V): 8.987 -0.504 1.133 3.020 1.242 0.377 RESID 23 (S): 11.506 -0.148 -1.938 1.257 -0.272 0.180 RESID 24 (L): 6.524 -0.297 1.667 0.858 0.665 0.175 RESID 25 (N): -2.653 -0.219 -0.626 -0.544 0.638 -0.134 RESID 26 (D): 0.147 -0.112 0.027 -0.220 -1.214 -0.046 RESID 27 (F): 0.640 -0.126 -1.728 -0.373 0.149 0.022 RESID 28 (K): -0.317 0.363 0.241 0.358 -0.376 -0.516 RESID 29 (G): 7.452 ----- 0.656 -0.631 ----- 0.655 RESID 30 (K): 3.244 0.116 1.824 0.758 -1.026 0.963 RESID 31 (Y): -2.665 -0.317 0.105 1.767 2.285 -0.661 RESID 32 (V): -2.449 -0.403 0.767 -0.176 1.466 0.390 RESID 33 (L): 2.710 0.124 -1.496 -0.588 1.051 -0.074 RESID 34 (V): 3.960 0.324 -0.200 0.269 0.037 0.242 RESID 35 (D): -5.596 0.415 -1.027 -2.476 -1.178 -0.351 RESID 36 (F): 1.321 0.279 -0.180 -0.431 0.166 0.748 RESID 37 (W): -2.001 0.392 -1.275 0.796 -0.336 0.009 RESID 38 (F): -3.188 -0.681 1.676 0.683 -1.729 -1.084 RESID 39 (A): 0.540 -0.290 1.523 2.051 1.049 1.119 RESID 40 (G): -0.874 ----- -1.271 0.286 ----- 0.370 RESID 41 (C): 5.748 -0.164 1.600 1.531 -0.736 -0.280 RESID 42 (S): ----- -0.240 ----- 0.075 -0.415 ----- RESID 43 (W): 8.542 0.040 3.197 0.391 -0.340 ----- RESID 44 (C): 8.814 -0.043 2.367 2.663 2.767 1.840 RESID 45 (R): -0.945 -0.242 2.491 1.242 -2.072 0.558 RESID 46 (K): -0.180 0.423 -0.234 -0.168 1.723 0.581 RESID 47 (E): -3.654 0.604 -0.069 -2.389 0.803 -0.234 RESID 48 (T): -0.853 -0.075 -1.758 0.805 0.486 0.203 RESID 49 (P): ----- 0.146 1.445 0.435 0.098 ----- RESID 50 (Y): 0.735 -0.105 0.826 0.625 0.965 0.026 RESID 51 (L): 2.126 -0.373 -0.391 1.046 1.174 -0.418 RESID 52 (L): -0.692 0.019 0.564 -0.195 1.069 0.255 RESID 53 (K): -0.409 0.150 0.843 -0.303 0.911 -0.218 RESID 54 (T): 0.147 -0.199 -1.209 0.704 -0.701 -0.394 RESID 55 (Y): -0.422 0.063 -0.493 0.664 0.725 0.362 RESID 56 (N): -3.434 0.008 0.482 0.220 -0.448 0.305 RESID 57 (A): -0.390 0.054 2.257 0.468 0.652 0.002 RESID 58 (F): -3.254 0.243 -0.095 0.795 1.375 -0.108 RESID 59 (K): -0.763 0.409 -0.413 -0.344 -1.076 0.530 RESID 60 (D): 0.168 0.408 0.411 -0.745 0.857 0.077 RESID 61 (K): 1.510 0.103 -0.709 -0.748 0.400 0.362 RESID 62 (G): ----- ----- 0.629 1.776 ----- ----- RESID 63 (F): 0.388 0.287 0.192 -0.946 -0.298 -0.165 RESID 64 (T): 1.157 -0.653 -1.771 0.463 -1.967 -0.867 RESID 65 (I): -4.836 0.427 -0.554 -0.966 -0.292 -1.070 RESID 66 (Y): 2.920 -0.134 -0.702 -0.068 1.218 -0.112 RESID 67 (G): -0.908 ----- -0.397 0.482 ----- 0.435 RESID 68 (V): -1.736 -0.921 -1.602 -0.014 1.200 0.450 RESID 69 (S): -2.841 0.102 1.435 -1.260 -2.028 -1.087 RESID 70 (T): 0.574 0.010 1.836 -0.176 -1.910 -0.304 RESID 71 (D): 2.579 -0.464 -0.908 2.777 1.093 1.049 RESID 72 (R): -4.377 0.271 0.338 -0.951 0.926 -0.381 RESID 73 (R): -3.521 0.343 0.103 -1.060 0.958 0.394 RESID 74 (E): 1.967 0.000 0.682 -0.512 -0.110 0.494 RESID 75 (E): -0.768 -0.026 0.464 0.867 0.950 1.175 RESID 76 (D): -0.759 -0.166 0.292 0.234 -0.080 -1.438 RESID 77 (W): -0.461 -0.143 -1.660 -1.032 -0.705 -0.854 RESID 78 (K): -2.422 -0.250 0.752 1.038 0.900 -0.038 RESID 79 (K): -1.394 0.098 -0.326 -0.348 -0.029 -0.061 RESID 80 (A): -1.542 -0.321 -1.351 0.237 0.222 -0.998 RESID 81 (I): -0.181 -0.424 -0.197 1.907 1.729 -0.222 RESID 82 (E): -2.831 0.225 1.364 0.119 0.221 -0.206 RESID 83 (E): 0.914 -0.147 0.489 0.450 0.104 0.348 RESID 84 (D): 3.119 -0.176 -0.756 0.832 -1.771 0.639 RESID 85 (K): 0.083 -0.171 1.726 -0.358 -0.486 0.113 RESID 86 (S): -2.498 -0.528 2.763 -4.181 -0.689 -0.064 RESID 87 (Y): -5.526 0.172 3.060 -0.857 -0.743 -0.507 RESID 88 (W): -3.924 0.025 1.063 0.493 -3.805 -0.644 RESID 89 (N): -3.423 -0.076 -0.918 2.831 0.028 -0.582 RESID 90 (Q): 4.035 0.488 2.056 0.689 0.526 -0.473 RESID 91 (V): -7.531 0.726 1.447 -1.327 0.578 0.325 RESID 92 (L): -2.310 -0.630 2.291 0.535 -0.701 0.109 RESID 93 (L): -2.103 -0.011 0.376 -0.936 1.500 -0.580 RESID 94 (Q): -0.372 -0.134 1.338 0.816 -0.861 1.208 RESID 95 (K): 0.307 0.061 1.723 0.499 0.857 -0.174 RESID 96 (D): -0.320 -0.032 -2.186 0.318 0.452 0.387 RESID 97 (D): -3.270 0.642 -1.195 -1.728 1.687 -0.287 RESID 98 (V): -0.669 -0.034 -1.374 1.205 0.785 -1.464 RESID 99 (K): -1.781 -0.010 0.185 1.016 0.225 0.722 RESID 100 (D): -1.634 0.111 0.646 -0.133 0.131 0.346 RESID 101 (V): 1.031 0.437 0.594 0.588 0.152 0.346 RESID 102 (L): -0.053 0.342 1.615 1.100 -0.813 0.906 RESID 103 (E): -2.859 0.346 1.581 -0.160 -0.003 -0.106 RESID 104 (S): 1.768 0.019 -1.523 0.200 -0.039 0.313 RESID 105 (Y): -2.941 -0.334 -0.227 2.718 2.726 0.033 RESID 106 (C): 0.986 -0.171 0.277 -0.390 0.117 -0.426 RESID 107 (I): -2.836 -0.145 0.986 1.359 0.893 -0.109 RESID 108 (V): -3.268 0.232 -0.526 -0.825 0.442 0.517 RESID 109 (G): 3.139 ----- -2.196 -0.460 ----- 0.233 RESID 110 (F): -3.029 -0.427 -0.086 -0.118 0.851 -0.115 RESID 111 (P): ----- 0.068 -0.246 0.457 2.262 ----- RESID 112 (H): 4.901 -0.005 -0.452 0.744 0.257 0.356 RESID 113 (I): 0.785 0.360 1.508 1.158 -2.685 0.135 RESID 114 (I): -0.768 0.199 -0.238 -0.177 0.338 0.290 RESID 115 (L): -2.433 -0.061 -1.555 0.718 1.510 -0.375 RESID 116 (V): 8.114 -0.377 -1.076 1.843 -0.136 0.215 RESID 117 (D): 3.194 -0.427 0.143 0.870 0.682 0.583 RESID 118 (P): ----- -0.138 -0.526 0.105 0.960 ----- RESID 119 (E): -3.213 0.205 -0.585 -2.068 0.372 -0.276 RESID 120 (G): 2.381 ----- 1.120 0.601 ----- 0.145 RESID 121 (K): 1.474 -0.206 0.864 0.482 -1.963 0.069 RESID 122 (I): -2.912 0.005 0.563 0.524 1.821 -0.102 RESID 123 (V): -8.293 0.748 0.886 -1.712 0.941 0.836 RESID 124 (A): -1.288 0.011 -0.140 1.331 1.556 0.009 RESID 125 (K): -8.944 0.558 -2.199 0.418 1.120 0.378 RESID 126 (E): -4.669 0.165 0.861 -0.290 -0.551 -0.525 RESID 127 (L): -1.919 -0.195 0.921 1.294 -0.139 -0.176 RESID 128 (R): 0.250 -0.271 -0.840 -0.683 2.273 -0.545 RESID 129 (G): 4.842 ----- 0.454 -1.617 ----- 1.773 RESID 130 (D): 3.890 0.034 0.359 0.320 0.312 0.319 RESID 131 (D): -4.168 0.227 0.571 -0.731 0.384 -0.443 RESID 132 (L): 3.221 -0.087 -2.038 1.416 0.131 -0.929 RESID 133 (Y): 0.287 -0.154 0.008 -0.244 -0.110 -0.202 RESID 134 (N): -0.518 -0.012 1.067 -0.383 0.152 -0.354 RESID 135 (T): 0.012 0.244 -1.023 0.808 -0.666 0.488 RESID 136 (V): 0.436 -0.433 -0.693 2.189 0.904 -0.040 RESID 137 (E): -1.416 -1.024 -1.522 0.248 0.628 0.126 RESID 138 (K): -2.543 -0.353 0.930 0.620 0.166 -0.558 RESID 139 (F): -2.445 -0.319 -0.556 1.782 0.242 -0.138 RESID 140 (V): 1.152 -0.330 1.254 0.809 0.185 0.072 RESID 141 (N): -0.861 0.035 2.649 1.516 -1.103 0.255 RESID 142 (G): 1.614 ----- 0.941 1.452 ----- 0.227 RESID 143 (A): -0.125 0.071 0.057 -0.286 -0.009 -0.578 RESID 144 (K): 5.455 0.357 1.173 -0.091 2.503 -0.146 RESID 145 (E): 2.282 0.072 0.165 0.419 0.517 0.180 RESID 146 (G): -0.626 ----- -0.072 0.311 ----- 0.200 RESID 151 (H): ----- 0.853 0.080 -1.362 2.033 ----- DATA CS_STAT_INFO N RMS: 3.358 ppm Count: 136 Average Difference: 0.229 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 158 Average Difference: 0.006 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 144 Average Difference: -0.161 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 146 Average Difference: -0.261 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 134 Average Difference: -0.293 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 135 Average Difference: -0.010 +/- 0.557 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.149 -0.157 RESID 2 (S): CA 57.555 57.555 59.086 -1.531 RESID 2 (S): CB 64.977 64.977 62.019 2.958 RESID 3 (L): HA 4.439 4.439 3.898 0.541 RESID 3 (L): C 176.631 176.631 175.358 1.273 RESID 3 (L): CA 54.564 54.564 56.511 -1.947 RESID 3 (L): CB 42.724 42.724 41.062 1.662 RESID 4 (A): N 125.483 125.483 119.891 5.592 RESID 4 (A): HA 4.379 4.379 4.635 -0.256 RESID 4 (A): C 179.642 179.642 176.208 3.434 RESID 4 (A): CA 51.735 51.735 51.341 0.394 RESID 4 (A): CB 19.752 19.752 21.239 -1.487 RESID 4 (A): H 8.483 8.483 7.864 0.619 RESID 5 (T): HA 3.845 3.845 4.647 -0.802 RESID 5 (T): C 175.487 175.487 176.258 -0.771 RESID 5 (T): CA 64.531 64.531 61.769 2.762 RESID 5 (T): CB 68.108 68.108 68.073 0.035 RESID 6 (G): N 114.298 114.298 115.594 -1.296 RESID 6 (G): C 174.324 174.324 173.957 0.367 RESID 6 (G): CA 44.835 44.835 44.799 0.036 RESID 6 (G): H 9.511 9.511 9.098 0.413 RESID 7 (S): N 115.270 115.270 117.103 -1.833 RESID 7 (S): HA 4.500 4.500 4.639 -0.139 RESID 7 (S): C 173.315 173.315 174.420 -1.105 RESID 7 (S): CA 58.915 58.915 58.081 0.834 RESID 7 (S): CB 64.308 64.308 64.243 0.065 RESID 7 (S): H 7.736 7.736 7.860 -0.124 RESID 8 (V): N 123.708 123.708 125.565 -1.857 RESID 8 (V): HA 3.832 3.832 4.123 -0.291 RESID 8 (V): C 176.673 176.673 176.102 0.571 RESID 8 (V): CA 63.673 63.673 62.915 0.758 RESID 8 (V): CB 32.222 32.222 31.645 0.577 RESID 8 (V): H 8.632 8.632 8.554 0.078 RESID 9 (A): N 133.040 133.040 132.458 0.582 RESID 9 (A): HA 4.263 4.263 4.749 -0.486 RESID 9 (A): C 175.404 175.404 175.494 -0.090 RESID 9 (A): CA 50.955 50.955 49.601 1.354 RESID 9 (A): CB 18.030 18.030 18.818 -0.788 RESID 9 (A): H 8.448 8.448 8.797 -0.349 RESID 10 (P): HA 4.331 4.331 4.349 -0.018 RESID 10 (P): C 175.071 175.071 176.115 -1.044 RESID 10 (P): CA 62.641 62.641 62.567 0.074 RESID 10 (P): CB 32.324 32.324 32.266 0.058 RESID 11 (A): N 124.172 124.172 125.324 -1.152 RESID 11 (A): HA 4.244 4.244 4.367 -0.123 RESID 11 (A): C 177.688 177.688 177.090 0.598 RESID 11 (A): CA 53.621 53.621 51.649 1.972 RESID 11 (A): CB 19.327 19.327 18.581 0.746 RESID 11 (A): H 8.221 8.221 8.278 -0.057 RESID 12 (I): N 117.815 117.815 124.251 -6.436 RESID 12 (I): HA 4.328 4.328 4.277 0.051 RESID 12 (I): C 175.013 175.013 175.673 -0.660 RESID 12 (I): CA 62.166 62.166 59.661 2.505 RESID 12 (I): CB 44.290 44.290 38.940 5.350 RESID 12 (I): H 7.693 7.693 7.948 -0.255 RESID 13 (T): N 121.186 121.186 120.183 1.003 RESID 13 (T): HA 4.840 4.840 5.053 -0.213 RESID 13 (T): C 172.625 172.625 173.383 -0.758 RESID 13 (T): CA 62.297 62.297 61.301 0.996 RESID 13 (T): CB 71.585 71.585 70.535 1.050 RESID 13 (T): H 8.363 8.363 8.457 -0.094 RESID 14 (G): N 110.785 110.785 114.436 -3.651 RESID 14 (G): C 170.040 170.040 172.238 -2.198 RESID 14 (G): CA 44.390 44.390 43.079 1.311 RESID 14 (G): H 7.993 7.993 9.166 -1.173 RESID 15 (I): N 119.088 119.088 121.245 -2.157 RESID 15 (I): HA 5.125 5.125 5.014 0.111 RESID 15 (I): C 176.359 176.359 175.892 0.467 RESID 15 (I): CA 58.614 58.614 60.501 -1.887 RESID 15 (I): CB 38.639 38.639 38.958 -0.319 RESID 15 (I): H 7.973 7.973 8.607 -0.634 RESID 16 (D): N 126.633 126.633 127.458 -0.825 RESID 16 (D): HA 5.849 5.849 5.141 0.708 RESID 16 (D): C 179.190 179.190 177.462 1.728 RESID 16 (D): CA 52.880 52.880 53.117 -0.237 RESID 16 (D): CB 42.275 42.275 41.769 0.506 RESID 16 (D): H 9.335 9.335 8.935 0.400 RESID 17 (L): N 116.648 116.648 117.730 -1.082 RESID 17 (L): HA 4.174 4.174 4.280 -0.106 RESID 17 (L): C 178.432 178.432 178.238 0.194 RESID 17 (L): CA 57.981 57.981 57.379 0.602 RESID 17 (L): CB 42.986 42.986 41.730 1.256 RESID 17 (L): H 8.071 8.071 8.825 -0.754 RESID 18 (K): N 117.401 117.401 117.131 0.270 RESID 18 (K): HA 4.509 4.509 4.301 0.208 RESID 18 (K): C 176.793 176.793 177.574 -0.781 RESID 18 (K): CA 55.435 55.435 56.996 -1.561 RESID 18 (K): CB 33.063 33.063 33.048 0.014 RESID 18 (K): H 8.207 8.207 7.924 0.283 RESID 19 (G): N 108.061 108.061 107.306 0.755 RESID 19 (G): C 174.649 174.649 173.676 0.973 RESID 19 (G): CA 45.597 45.597 44.623 0.974 RESID 19 (G): H 8.099 8.099 8.522 -0.423 RESID 20 (N): N 121.012 121.012 120.039 0.973 RESID 20 (N): HA 4.905 4.905 4.975 -0.070 RESID 20 (N): C 174.827 174.827 174.649 0.178 RESID 20 (N): CA 52.467 52.467 52.380 0.087 RESID 20 (N): CB 39.676 39.676 40.864 -1.188 RESID 20 (N): H 8.945 8.945 9.047 -0.102 RESID 21 (S): N 117.285 117.285 118.247 -0.962 RESID 21 (S): HA 5.000 5.000 4.931 0.069 RESID 21 (S): C 174.911 174.911 174.642 0.269 RESID 21 (S): CA 58.730 58.730 58.233 0.498 RESID 21 (S): CB 63.162 63.162 62.659 0.503 RESID 21 (S): H 8.740 8.740 8.731 0.009 RESID 22 (V): N 128.665 128.665 128.176 0.489 RESID 22 (V): HA 4.380 4.380 4.218 0.162 RESID 22 (V): C 176.276 176.276 175.455 0.821 RESID 22 (V): CA 62.953 62.953 61.939 1.014 RESID 22 (V): CB 35.582 35.582 33.201 2.381 RESID 22 (V): H 9.125 9.125 9.181 -0.056 RESID 23 (S): N 127.457 127.457 121.673 5.784 RESID 23 (S): HA 5.878 5.878 5.377 0.501 RESID 23 (S): C 174.436 174.436 175.617 -1.181 RESID 23 (S): CA 57.101 57.101 57.313 -0.212 RESID 23 (S): CB 66.078 66.078 65.083 0.995 RESID 23 (S): H 8.971 8.971 9.418 -0.447 RESID 24 (L): N 126.734 126.734 123.768 2.966 RESID 24 (L): HA 3.467 3.467 3.777 -0.310 RESID 24 (L): C 179.852 179.852 177.768 2.084 RESID 24 (L): CA 58.203 58.203 57.375 0.828 RESID 24 (L): CB 41.978 41.978 42.149 -0.171 RESID 24 (L): H 8.450 8.450 8.910 -0.460 RESID 25 (N): N 115.642 115.642 115.034 0.608 RESID 25 (N): HA 4.242 4.242 4.498 -0.256 RESID 25 (N): C 176.246 176.246 176.414 -0.168 RESID 25 (N): CA 55.370 55.370 55.667 -0.297 RESID 25 (N): CB 38.771 38.771 38.478 0.293 RESID 25 (N): H 8.505 8.505 8.789 -0.284 RESID 26 (D): N 119.722 119.722 119.543 0.179 RESID 26 (D): HA 4.205 4.205 4.541 -0.336 RESID 26 (D): C 176.708 176.708 176.325 0.383 RESID 26 (D): CA 56.525 56.525 55.971 0.554 RESID 26 (D): CB 39.280 39.280 40.484 -1.204 RESID 26 (D): H 7.731 7.731 7.782 -0.051 RESID 27 (F): N 116.827 116.827 117.624 -0.797 RESID 27 (F): HA 4.480 4.480 4.617 -0.137 RESID 27 (F): C 174.227 174.227 174.788 -0.561 RESID 27 (F): CA 57.071 57.071 57.341 -0.270 RESID 27 (F): CB 39.719 39.719 40.034 -0.315 RESID 27 (F): H 7.390 7.390 7.459 -0.069 RESID 28 (K): N 120.357 120.357 121.237 -0.880 RESID 28 (K): HA 4.387 4.387 4.244 0.143 RESID 28 (K): C 177.845 177.845 176.964 0.881 RESID 28 (K): CA 58.002 58.002 57.873 0.129 RESID 28 (K): CB 32.544 32.544 32.720 -0.176 RESID 28 (K): H 6.883 6.883 7.279 -0.396 RESID 29 (G): N 112.653 112.653 111.088 1.565 RESID 29 (G): C 173.799 173.799 173.779 0.020 RESID 29 (G): CA 44.988 44.988 44.693 0.295 RESID 29 (G): H 8.930 8.930 8.470 0.460 RESID 30 (K): N 120.516 120.516 120.269 0.247 RESID 30 (K): HA 4.635 4.635 4.754 -0.119 RESID 30 (K): C 176.505 176.505 175.540 0.965 RESID 30 (K): CA 55.180 55.180 54.333 0.847 RESID 30 (K): CB 34.857 34.857 35.411 -0.554 RESID 30 (K): H 8.098 8.098 7.414 0.684 RESID 31 (Y): N 117.383 117.383 119.767 -2.384 RESID 31 (Y): HA 4.654 4.654 4.792 -0.138 RESID 31 (Y): C 175.551 175.551 176.171 -0.620 RESID 31 (Y): CA 60.165 60.165 59.090 1.075 RESID 31 (Y): CB 41.193 41.193 38.635 2.558 RESID 31 (Y): H 8.263 8.263 9.107 -0.844 RESID 32 (V): N 120.900 120.900 125.485 -4.585 RESID 32 (V): HA 4.439 4.439 4.271 0.168 RESID 32 (V): C 175.975 175.975 175.298 0.677 RESID 32 (V): CA 59.706 59.706 62.071 -2.365 RESID 32 (V): CB 35.507 35.507 31.843 3.664 RESID 32 (V): H 9.244 9.244 9.355 -0.111 RESID 33 (L): N 130.058 130.058 131.289 -1.231 RESID 33 (L): HA 5.173 5.173 4.934 0.239 RESID 33 (L): C 174.693 174.693 175.184 -0.491 RESID 33 (L): CA 53.348 53.348 53.348 -0.000 RESID 33 (L): CB 44.321 44.321 41.767 2.554 RESID 33 (L): H 8.161 8.161 8.909 -0.748 RESID 34 (V): N 129.232 129.232 129.205 0.027 RESID 34 (V): HA 4.982 4.982 4.443 0.539 RESID 34 (V): C 174.285 174.285 174.513 -0.228 RESID 34 (V): CA 61.506 61.506 62.025 -0.519 RESID 34 (V): CB 32.378 32.378 32.113 0.265 RESID 34 (V): H 9.296 9.296 9.114 0.182 RESID 35 (D): N 123.675 123.675 128.096 -4.421 RESID 35 (D): HA 5.349 5.349 4.927 0.422 RESID 35 (D): C 174.258 174.258 174.810 -0.552 RESID 35 (D): CA 51.054 51.054 52.285 -1.231 RESID 35 (D): CB 40.462 40.462 42.622 -2.160 RESID 35 (D): H 8.015 8.015 8.328 -0.313 RESID 36 (F): N 126.959 126.959 126.491 0.468 RESID 36 (F): HA 5.935 5.935 5.474 0.461 RESID 36 (F): C 175.432 175.432 175.363 0.069 RESID 36 (F): CA 58.095 58.095 57.365 0.730 RESID 36 (F): CB 40.030 40.030 40.315 -0.285 RESID 36 (F): H 9.171 9.171 8.564 0.607 RESID 37 (W): N 120.839 120.839 122.318 -1.479 RESID 37 (W): HA 5.757 5.757 5.351 0.406 RESID 37 (W): C 172.412 172.412 173.356 -0.944 RESID 37 (W): CA 55.909 55.909 55.604 0.305 RESID 37 (W): CB 32.680 32.680 32.971 -0.291 RESID 37 (W): H 9.280 9.280 9.072 0.208 RESID 38 (F): N 109.215 109.215 112.062 -2.847 RESID 38 (F): HA 3.933 3.933 4.464 -0.531 RESID 38 (F): C 176.141 176.141 173.882 2.259 RESID 38 (F): CA 57.011 57.011 56.611 0.400 RESID 38 (F): CB 39.619 39.619 40.708 -1.089 RESID 38 (F): H 7.062 7.062 7.894 -0.832 RESID 39 (A): N 125.193 125.193 122.729 2.464 RESID 39 (A): HA 4.065 4.065 4.384 -0.319 RESID 39 (A): C 179.349 179.349 176.860 2.489 RESID 39 (A): CA 56.064 56.064 52.053 4.011 RESID 39 (A): CB 19.897 19.897 16.893 3.004 RESID 39 (A): H 10.355 10.355 9.258 1.097 RESID 40 (G): N 103.437 103.437 108.053 -4.616 RESID 40 (G): C 172.732 172.732 173.537 -0.805 RESID 40 (G): CA 44.936 44.936 45.934 -0.998 RESID 40 (G): H 8.583 8.583 8.301 0.282 RESID 41 (C): N 124.859 124.859 120.420 4.439 RESID 41 (C): HA 4.404 4.404 4.315 0.089 RESID 41 (C): C 176.620 176.620 175.101 1.519 RESID 41 (C): CA 58.375 58.375 57.977 0.398 RESID 41 (C): CB 28.376 28.376 26.200 2.176 RESID 41 (C): H 6.946 6.946 6.651 0.295 RESID 42 (S): HA 4.040 4.040 4.055 -0.015 RESID 42 (S): CA 61.552 61.552 60.986 0.566 RESID 42 (S): CB 62.675 62.675 62.921 -0.246 RESID 43 (W): N 129.748 129.748 120.710 9.038 RESID 43 (W): HA 4.549 4.549 4.505 0.044 RESID 43 (W): C 180.400 180.400 177.846 2.554 RESID 43 (W): CA 60.249 60.249 58.265 1.984 RESID 43 (W): CB 29.592 29.592 29.292 0.300 RESID 44 (C): N 124.462 124.462 117.474 6.988 RESID 44 (C): HA 4.251 4.251 4.129 0.122 RESID 44 (C): C 178.643 178.643 177.117 1.526 RESID 44 (C): CA 64.849 64.849 62.660 2.189 RESID 44 (C): CB 29.422 29.422 27.152 2.269 RESID 44 (C): H 9.591 9.591 7.811 1.780 RESID 45 (R): N 117.248 117.248 118.444 -1.196 RESID 45 (R): HA 4.176 4.176 3.965 0.211 RESID 45 (R): C 180.302 180.302 179.002 1.300 RESID 45 (R): CA 56.943 56.943 59.059 -2.116 RESID 45 (R): CB 27.631 27.631 29.866 -2.236 RESID 45 (R): H 7.955 7.955 7.415 0.540 RESID 46 (K): N 120.318 120.318 117.921 2.397 RESID 46 (K): HA 4.272 4.272 4.424 -0.152 RESID 46 (K): C 177.755 177.755 177.955 -0.200 RESID 46 (K): CA 58.769 58.769 57.099 1.670 RESID 46 (K): CB 33.157 33.157 32.191 0.966 RESID 46 (K): H 8.129 8.129 7.850 0.279 RESID 47 (E): N 114.278 114.278 117.976 -3.698 RESID 47 (E): HA 4.891 4.891 4.810 0.081 RESID 47 (E): C 178.701 178.701 177.870 0.831 RESID 47 (E): CA 56.554 56.554 57.771 -1.217 RESID 47 (E): CB 29.766 29.766 29.880 -0.113 RESID 47 (E): H 7.386 7.386 7.811 -0.425 RESID 48 (T): N 115.665 115.665 117.599 -1.934 RESID 48 (T): HA 4.048 4.048 4.400 -0.352 RESID 48 (T): C 172.392 172.392 174.355 -1.963 RESID 48 (T): CA 69.426 69.426 68.761 0.665 RESID 48 (T): CB 66.906 66.906 66.621 0.285 RESID 48 (T): H 7.810 7.810 7.659 0.151 RESID 49 (P): HA 4.289 4.289 4.208 0.081 RESID 49 (P): C 179.828 179.828 178.831 0.997 RESID 49 (P): CA 66.599 66.599 66.229 0.370 RESID 49 (P): CB 31.034 31.034 30.781 0.253 RESID 50 (Y): N 116.950 116.950 117.094 -0.144 RESID 50 (Y): HA 4.138 4.138 4.369 -0.231 RESID 50 (Y): C 179.488 179.488 178.715 0.773 RESID 50 (Y): CA 61.135 61.135 61.789 -0.654 RESID 50 (Y): CB 38.301 38.301 37.825 0.476 RESID 50 (Y): H 7.071 7.071 7.201 -0.130 RESID 51 (L): N 123.989 123.989 120.416 3.573 RESID 51 (L): HA 3.670 3.670 3.865 -0.195 RESID 51 (L): C 178.072 178.072 179.097 -1.025 RESID 51 (L): CA 58.676 58.676 58.046 0.630 RESID 51 (L): CB 42.617 42.617 41.437 1.180 RESID 51 (L): H 8.243 8.243 8.764 -0.521 RESID 52 (L): N 119.857 119.857 120.364 -0.507 RESID 52 (L): HA 4.327 4.327 4.311 0.016 RESID 52 (L): C 178.704 178.704 178.192 0.512 RESID 52 (L): CA 58.575 58.575 58.438 0.137 RESID 52 (L): CB 42.738 42.738 41.776 0.962 RESID 52 (L): H 9.085 9.085 8.966 0.119 RESID 53 (K): N 118.658 118.658 119.289 -0.631 RESID 53 (K): HA 4.109 4.109 3.930 0.179 RESID 53 (K): C 179.786 179.786 178.973 0.813 RESID 53 (K): CA 59.721 59.721 60.108 -0.387 RESID 53 (K): CB 33.159 33.159 32.310 0.849 RESID 53 (K): H 7.807 7.807 8.258 -0.451 RESID 54 (T): N 116.869 116.869 116.228 0.641 RESID 54 (T): HA 3.965 3.965 4.156 -0.191 RESID 54 (T): C 175.328 175.328 176.634 -1.306 RESID 54 (T): CA 67.683 67.683 66.815 0.868 RESID 54 (T): CB 68.452 68.452 69.111 -0.659 RESID 54 (T): H 7.771 7.771 8.203 -0.432 RESID 55 (Y): N 122.202 122.202 122.200 0.002 RESID 55 (Y): HA 4.272 4.272 4.352 -0.080 RESID 55 (Y): C 176.809 176.809 177.337 -0.528 RESID 55 (Y): CA 62.737 62.737 61.755 0.982 RESID 55 (Y): CB 39.280 39.280 38.496 0.784 RESID 55 (Y): H 9.145 9.145 8.859 0.286 RESID 56 (N): N 113.858 113.858 116.694 -2.836 RESID 56 (N): HA 4.263 4.263 4.194 0.070 RESID 56 (N): C 177.427 177.427 176.723 0.704 RESID 56 (N): CA 55.930 55.930 54.956 0.974 RESID 56 (N): CB 37.954 37.954 38.568 -0.614 RESID 56 (N): H 8.850 8.850 8.485 0.365 RESID 57 (A): N 118.829 118.829 119.428 -0.599 RESID 57 (A): HA 4.064 4.064 4.271 -0.207 RESID 57 (A): C 180.445 180.445 177.902 2.543 RESID 57 (A): CA 54.351 54.351 53.756 0.595 RESID 57 (A): CB 19.194 19.194 19.433 -0.239 RESID 57 (A): H 7.436 7.436 7.551 -0.115 RESID 58 (F): N 112.082 112.082 114.868 -2.786 RESID 58 (F): HA 4.921 4.921 5.041 -0.120 RESID 58 (F): C 176.999 176.999 175.372 1.627 RESID 58 (F): CA 58.067 58.067 56.116 1.951 RESID 58 (F): CB 40.490 40.490 39.304 1.186 RESID 58 (F): H 7.480 7.480 7.798 -0.318 RESID 59 (K): N 120.666 120.666 120.584 0.082 RESID 59 (K): HA 4.803 4.803 4.165 0.638 RESID 59 (K): C 177.157 177.157 177.428 -0.271 RESID 59 (K): CA 59.081 59.081 59.162 -0.081 RESID 59 (K): CB 30.568 30.568 31.858 -1.290 RESID 59 (K): H 8.411 8.411 7.522 0.889 RESID 60 (D): N 118.908 118.908 117.157 1.751 RESID 60 (D): HA 5.125 5.125 4.489 0.636 RESID 60 (D): C 176.889 176.889 176.901 -0.012 RESID 60 (D): CA 54.649 54.649 55.553 -0.904 RESID 60 (D): CB 40.712 40.712 40.268 0.444 RESID 60 (D): H 8.574 8.574 8.694 -0.120 RESID 61 (K): N 121.021 121.021 120.031 0.990 RESID 61 (K): HA 4.714 4.714 4.518 0.196 RESID 61 (K): C 175.968 175.968 177.279 -1.311 RESID 61 (K): CA 55.137 55.137 55.547 -0.410 RESID 61 (K): CB 33.078 33.078 33.678 -0.600 RESID 61 (K): H 8.278 8.278 7.389 0.889 RESID 62 (G): C 173.837 173.837 173.482 0.355 RESID 62 (G): CA 47.050 47.050 44.941 2.109 RESID 63 (F): N 120.476 120.476 123.306 -2.830 RESID 63 (F): HA 6.033 6.033 5.667 0.366 RESID 63 (F): C 173.613 173.613 173.181 0.432 RESID 63 (F): CA 55.850 55.850 56.650 -0.800 RESID 63 (F): CB 42.675 42.675 43.430 -0.755 RESID 63 (F): H 7.413 7.413 8.409 -0.996 RESID 64 (T): N 119.903 119.903 117.209 2.694 RESID 64 (T): HA 4.097 4.097 4.468 -0.371 RESID 64 (T): C 170.397 170.397 171.915 -1.518 RESID 64 (T): CA 60.261 60.261 60.772 -0.511 RESID 64 (T): CB 69.507 69.507 71.346 -1.839 RESID 64 (T): H 7.665 7.665 8.209 -0.544 RESID 65 (I): N 117.277 117.277 125.074 -7.797 RESID 65 (I): HA 4.476 4.476 4.224 0.252 RESID 65 (I): C 173.056 173.056 173.777 -0.721 RESID 65 (I): CA 59.708 59.708 60.575 -0.867 RESID 65 (I): CB 39.845 39.845 39.387 0.458 RESID 65 (I): H 7.321 7.321 8.299 -0.978 RESID 66 (Y): N 131.968 131.968 128.578 3.390 RESID 66 (Y): HA 5.247 5.247 4.967 0.280 RESID 66 (Y): C 174.074 174.074 174.681 -0.607 RESID 66 (Y): CA 54.965 54.965 55.014 -0.049 RESID 66 (Y): CB 41.117 41.117 39.812 1.305 RESID 66 (Y): H 9.038 9.038 9.075 -0.037 RESID 67 (G): N 114.364 114.364 115.596 -1.232 RESID 67 (G): C 172.461 172.461 172.239 0.222 RESID 67 (G): CA 45.000 45.000 44.440 0.560 RESID 67 (G): H 9.188 9.188 9.116 0.072 RESID 68 (V): N 126.938 126.938 120.552 6.386 RESID 68 (V): HA 4.136 4.136 4.943 -0.807 RESID 68 (V): C 173.822 173.822 173.842 -0.020 RESID 68 (V): CA 61.498 61.498 59.381 2.117 RESID 68 (V): CB 33.558 33.558 32.873 0.685 RESID 68 (V): H 9.309 9.309 8.960 0.349 RESID 69 (S): N 118.813 118.813 120.471 -1.658 RESID 69 (S): HA 5.527 5.527 5.278 0.249 RESID 69 (S): C 175.753 175.753 173.348 2.405 RESID 69 (S): CA 54.407 54.407 55.288 -0.881 RESID 69 (S): CB 63.630 63.630 64.617 -0.987 RESID 69 (S): H 8.124 8.124 8.831 -0.707 RESID 70 (T): N 113.861 113.861 122.128 -8.267 RESID 70 (T): HA 4.381 4.381 4.395 -0.014 RESID 70 (T): C 175.001 175.001 173.281 1.720 RESID 70 (T): CA 60.259 60.259 59.447 0.812 RESID 70 (T): CB 67.291 67.291 68.544 -1.253 RESID 70 (T): H 7.656 7.656 7.942 -0.286 RESID 71 (D): N 125.133 125.133 123.371 1.762 RESID 71 (D): HA 4.070 4.070 4.471 -0.401 RESID 71 (D): C 175.685 175.685 177.138 -1.453 RESID 71 (D): CA 57.612 57.612 54.439 3.173 RESID 71 (D): CB 42.369 42.369 42.159 0.210 RESID 71 (D): H 8.931 8.931 7.595 1.336 RESID 72 (R): N 118.814 118.814 119.800 -0.986 RESID 72 (R): HA 4.195 4.195 4.100 0.095 RESID 72 (R): C 177.300 177.300 176.625 0.675 RESID 72 (R): CA 56.809 56.809 58.442 -1.633 RESID 72 (R): CB 31.111 31.111 30.828 0.283 RESID 72 (R): H 8.057 8.057 8.638 -0.581 RESID 73 (R): N 118.174 118.174 116.105 2.069 RESID 73 (R): HA 4.754 4.754 4.572 0.182 RESID 73 (R): C 176.503 176.503 175.765 0.738 RESID 73 (R): CA 54.536 54.536 54.334 0.202 RESID 73 (R): CB 31.028 31.028 32.990 -1.962 RESID 73 (R): H 8.639 8.639 7.703 0.936 RESID 74 (E): N 127.609 127.609 122.325 5.284 RESID 74 (E): HA 4.079 4.079 4.090 -0.011 RESID 74 (E): C 178.107 178.107 178.088 0.019 RESID 74 (E): CA 59.785 59.785 60.585 -0.800 RESID 74 (E): CB 30.098 30.098 29.832 0.266 RESID 74 (E): H 9.129 9.129 9.018 0.111 RESID 75 (E): N 117.874 117.874 119.303 -1.429 RESID 75 (E): HA 4.100 4.100 4.168 -0.068 RESID 75 (E): C 178.993 178.993 178.833 0.160 RESID 75 (E): CA 60.127 60.127 59.230 0.897 RESID 75 (E): CB 29.291 29.291 28.601 0.690 RESID 75 (E): H 9.745 9.745 8.809 0.936 RESID 76 (D): N 119.182 119.182 120.019 -0.837 RESID 76 (D): HA 4.366 4.366 4.437 -0.071 RESID 76 (D): C 178.107 178.107 178.380 -0.273 RESID 76 (D): CA 56.973 56.973 57.516 -0.542 RESID 76 (D): CB 40.520 40.520 40.605 -0.085 RESID 76 (D): H 7.004 7.004 8.431 -1.427 RESID 77 (W): N 123.008 123.008 122.676 0.332 RESID 77 (W): HA 4.149 4.149 4.288 -0.139 RESID 77 (W): C 176.236 176.236 177.942 -1.706 RESID 77 (W): CA 60.483 60.483 60.701 -0.218 RESID 77 (W): CB 28.535 28.535 29.112 -0.577 RESID 77 (W): H 7.112 7.112 8.086 -0.974 RESID 78 (K): N 115.727 115.727 118.755 -3.028 RESID 78 (K): HA 3.245 3.245 3.336 -0.091 RESID 78 (K): C 179.426 179.426 179.021 0.405 RESID 78 (K): CA 60.432 60.432 59.595 0.837 RESID 78 (K): CB 32.745 32.745 31.661 1.084 RESID 78 (K): H 8.431 8.431 8.483 -0.052 RESID 79 (K): N 118.321 118.321 119.030 -0.709 RESID 79 (K): HA 4.020 4.020 4.033 -0.013 RESID 79 (K): C 178.239 178.239 178.687 -0.448 RESID 79 (K): CA 59.067 59.067 58.903 0.164 RESID 79 (K): CB 32.463 32.463 32.476 -0.013 RESID 79 (K): H 7.690 7.690 8.060 -0.370 RESID 80 (A): N 120.679 120.679 122.142 -1.463 RESID 80 (A): HA 4.155 4.155 4.466 -0.311 RESID 80 (A): C 178.811 178.811 180.083 -1.272 RESID 80 (A): CA 55.087 55.087 54.869 0.218 RESID 80 (A): CB 18.758 18.758 18.417 0.341 RESID 80 (A): H 7.560 7.560 8.064 -0.504 RESID 81 (I): N 118.019 118.019 118.900 -0.881 RESID 81 (I): HA 3.402 3.402 3.589 -0.187 RESID 81 (I): C 178.113 178.113 178.237 -0.124 RESID 81 (I): CA 64.520 64.520 64.479 0.041 RESID 81 (I): CB 38.204 38.204 37.712 0.492 RESID 81 (I): H 7.514 7.514 8.057 -0.543 RESID 82 (E): N 117.252 117.252 119.643 -2.391 RESID 82 (E): HA 4.094 4.094 3.883 0.211 RESID 82 (E): C 179.558 179.558 178.859 0.699 RESID 82 (E): CA 58.580 58.580 58.520 0.060 RESID 82 (E): CB 29.383 29.383 28.843 0.539 RESID 82 (E): H 7.401 7.401 7.612 -0.211 RESID 83 (E): N 119.340 119.340 119.052 0.288 RESID 83 (E): HA 3.898 3.898 4.034 -0.136 RESID 83 (E): C 178.740 178.740 178.005 0.735 RESID 83 (E): CA 58.999 58.999 58.922 0.076 RESID 83 (E): CB 29.920 29.920 29.688 0.232 RESID 83 (E): H 8.191 8.191 8.038 0.153 RESID 84 (D): N 118.449 118.449 116.325 2.124 RESID 84 (D): HA 4.274 4.274 4.648 -0.374 RESID 84 (D): C 175.597 175.597 175.309 0.288 RESID 84 (D): CA 55.047 55.047 53.948 1.099 RESID 84 (D): CB 39.896 39.896 41.655 -1.759 RESID 84 (D): H 8.252 8.252 7.751 0.501 RESID 85 (K): N 116.410 116.410 115.986 0.424 RESID 85 (K): HA 3.173 3.173 3.163 0.010 RESID 85 (K): C 176.856 176.856 175.314 1.542 RESID 85 (K): CA 55.973 55.973 56.410 -0.437 RESID 85 (K): CB 28.868 28.868 29.501 -0.633 RESID 85 (K): H 7.890 7.890 7.696 0.194 RESID 86 (S): N 112.295 112.295 113.634 -1.339 RESID 86 (S): HA 3.139 3.139 3.470 -0.331 RESID 86 (S): C 175.805 175.805 173.019 2.786 RESID 86 (S): CA 53.637 53.637 57.205 -3.568 RESID 86 (S): CB 60.736 60.736 61.269 -0.533 RESID 86 (S): H 7.327 7.327 7.185 0.142 RESID 87 (Y): N 120.962 120.962 124.306 -3.344 RESID 87 (Y): HA 4.305 4.305 4.135 0.170 RESID 87 (Y): C 177.064 177.064 174.644 2.420 RESID 87 (Y): CA 57.223 57.223 58.341 -1.118 RESID 87 (Y): CB 36.353 36.353 36.511 -0.158 RESID 87 (Y): H 6.933 6.933 7.327 -0.394 RESID 88 (W): N 118.597 118.597 119.499 -0.902 RESID 88 (W): HA 4.851 4.851 4.684 0.167 RESID 88 (W): C 175.456 175.456 174.583 0.873 RESID 88 (W): CA 56.236 56.236 54.633 1.603 RESID 88 (W): CB 25.727 25.727 29.300 -3.573 RESID 88 (W): H 6.552 6.552 6.988 -0.436 RESID 89 (N): N 118.067 118.067 120.870 -2.803 RESID 89 (N): HA 5.049 5.049 4.843 0.206 RESID 89 (N): C 173.773 173.773 174.861 -1.088 RESID 89 (N): CA 55.456 55.456 53.638 1.818 RESID 89 (N): CB 39.197 39.197 37.959 1.238 RESID 89 (N): H 7.864 7.864 8.899 -1.035 RESID 90 (Q): N 125.392 125.392 121.788 3.604 RESID 90 (Q): HA 5.497 5.497 5.502 -0.005 RESID 90 (Q): C 176.491 176.491 175.423 1.068 RESID 90 (Q): CA 55.460 55.460 54.614 0.846 RESID 90 (Q): CB 31.227 31.227 32.938 -1.711 RESID 90 (Q): H 7.904 7.904 8.249 -0.345 RESID 91 (V): N 114.434 114.434 115.524 -1.090 RESID 91 (V): HA 5.480 5.480 4.868 0.612 RESID 91 (V): C 174.248 174.248 172.920 1.328 RESID 91 (V): CA 59.006 59.006 59.232 -0.226 RESID 91 (V): CB 36.638 36.638 35.377 1.262 RESID 91 (V): H 9.585 9.585 9.180 0.405 RESID 92 (L): N 126.910 126.910 124.337 2.573 RESID 92 (L): HA 4.069 4.069 4.277 -0.208 RESID 92 (L): C 177.696 177.696 175.670 2.026 RESID 92 (L): CA 52.844 52.844 52.507 0.338 RESID 92 (L): CB 42.947 42.947 42.450 0.497 RESID 92 (L): H 8.941 8.941 8.348 0.593 RESID 93 (L): N 125.673 125.673 128.738 -3.065 RESID 93 (L): HA 4.400 4.400 4.269 0.131 RESID 93 (L): C 177.291 177.291 176.350 0.941 RESID 93 (L): CA 54.951 54.951 55.027 -0.076 RESID 93 (L): CB 43.179 43.179 41.989 1.190 RESID 93 (L): H 8.038 8.038 8.391 -0.353 RESID 94 (Q): N 122.206 122.206 121.414 0.792 RESID 94 (Q): HA 4.237 4.237 4.117 0.120 RESID 94 (Q): C 178.246 178.246 176.919 1.327 RESID 94 (Q): CA 55.775 55.775 56.150 -0.375 RESID 94 (Q): CB 29.255 29.255 29.405 -0.150 RESID 94 (Q): H 9.298 9.298 8.419 0.879 RESID 95 (K): N 122.668 122.668 123.359 -0.691 RESID 95 (K): HA 3.966 3.966 3.992 -0.026 RESID 95 (K): C 178.787 178.787 177.877 0.910 RESID 95 (K): CA 60.072 60.072 58.715 1.357 RESID 95 (K): CB 32.465 32.465 32.003 0.462 RESID 95 (K): H 8.645 8.645 8.770 -0.125 RESID 96 (D): N 116.775 116.775 118.456 -1.681 RESID 96 (D): HA 4.580 4.580 4.603 -0.023 RESID 96 (D): C 176.220 176.220 177.616 -1.396 RESID 96 (D): CA 56.346 56.346 56.120 0.226 RESID 96 (D): CB 40.557 40.557 40.978 -0.421 RESID 96 (D): H 8.606 8.606 8.054 0.552 RESID 97 (D): N 118.213 118.213 119.994 -1.781 RESID 97 (D): HA 4.927 4.927 4.358 0.569 RESID 97 (D): C 176.954 176.954 178.537 -1.583 RESID 97 (D): CA 55.359 55.359 56.934 -1.575 RESID 97 (D): CB 42.324 42.324 40.707 1.617 RESID 97 (D): H 7.988 7.988 8.260 -0.272 RESID 98 (V): N 118.907 118.907 119.690 -0.783 RESID 98 (V): HA 3.416 3.416 3.518 -0.102 RESID 98 (V): C 176.470 176.470 177.382 -0.912 RESID 98 (V): CA 67.778 67.778 66.172 1.606 RESID 98 (V): CB 32.391 32.391 31.432 0.959 RESID 98 (V): H 7.098 7.098 8.564 -1.466 RESID 99 (K): N 117.909 117.909 120.615 -2.706 RESID 99 (K): HA 3.943 3.943 3.839 0.104 RESID 99 (K): C 178.762 178.762 178.130 0.632 RESID 99 (K): CA 60.145 60.145 60.563 -0.418 RESID 99 (K): CB 32.012 32.012 32.011 0.001 RESID 99 (K): H 8.304 8.304 7.737 0.567 RESID 100 (D): N 117.843 117.843 119.081 -1.238 RESID 100 (D): HA 4.478 4.478 4.395 0.083 RESID 100 (D): C 179.694 179.694 179.070 0.624 RESID 100 (D): CA 57.526 57.526 57.860 -0.334 RESID 100 (D): CB 40.828 40.828 40.469 0.359 RESID 100 (D): H 8.024 8.024 7.750 0.274 RESID 101 (V): N 122.202 122.202 120.674 1.528 RESID 101 (V): HA 3.995 3.995 3.745 0.250 RESID 101 (V): C 178.533 178.533 177.945 0.588 RESID 101 (V): CA 67.002 67.002 66.992 0.010 RESID 101 (V): CB 32.037 32.037 31.928 0.109 RESID 101 (V): H 8.205 8.205 8.091 0.114 RESID 102 (L): N 118.798 118.798 118.887 -0.089 RESID 102 (L): HA 3.780 3.780 3.869 -0.089 RESID 102 (L): C 180.254 180.254 179.040 1.214 RESID 102 (L): CA 58.941 58.941 58.030 0.911 RESID 102 (L): CB 40.439 40.439 41.425 -0.987 RESID 102 (L): H 8.422 8.422 8.461 -0.039 RESID 103 (E): N 116.915 116.915 119.756 -2.841 RESID 103 (E): HA 4.135 4.135 3.929 0.206 RESID 103 (E): C 180.910 180.910 179.488 1.422 RESID 103 (E): CA 59.403 59.403 59.645 -0.242 RESID 103 (E): CB 29.731 29.731 29.777 -0.046 RESID 103 (E): H 8.262 8.262 8.246 0.016 RESID 104 (S): N 117.866 117.866 116.457 1.409 RESID 104 (S): HA 4.216 4.216 4.107 0.109 RESID 104 (S): C 175.455 175.455 176.498 -1.043 RESID 104 (S): CA 62.019 62.019 62.094 -0.075 RESID 104 (S): CB 62.891 62.891 63.155 -0.264 RESID 104 (S): H 8.544 8.544 8.297 0.247 RESID 105 (Y): N 117.278 117.278 119.137 -1.859 RESID 105 (Y): HA 4.272 4.272 4.463 -0.191 RESID 105 (Y): C 174.750 174.750 175.317 -0.567 RESID 105 (Y): CA 59.859 59.859 58.661 1.198 RESID 105 (Y): CB 39.711 39.711 37.259 2.452 RESID 105 (Y): H 7.691 7.691 7.702 -0.011 RESID 106 (C): N 116.897 116.897 116.115 0.782 RESID 106 (C): HA 3.895 3.895 4.051 -0.156 RESID 106 (C): C 174.056 174.056 173.826 0.230 RESID 106 (C): CA 59.610 59.610 60.423 -0.813 RESID 106 (C): CB 25.032 25.032 24.820 0.212 RESID 106 (C): H 7.862 7.862 8.275 -0.413 RESID 107 (I): N 118.885 118.885 119.781 -0.896 RESID 107 (I): HA 3.339 3.339 3.568 -0.229 RESID 107 (I): C 176.793 176.793 174.955 1.838 RESID 107 (I): CA 62.745 62.745 61.935 0.810 RESID 107 (I): CB 38.079 38.079 37.038 1.041 RESID 107 (I): H 7.707 7.707 8.021 -0.314 RESID 108 (V): N 123.983 123.983 126.929 -2.946 RESID 108 (V): HA 4.274 4.274 4.165 0.109 RESID 108 (V): C 175.476 175.476 175.124 0.352 RESID 108 (V): CA 61.624 61.624 61.427 0.197 RESID 108 (V): CB 33.008 33.008 33.322 -0.314 RESID 108 (V): H 8.656 8.656 8.085 0.571 RESID 109 (G): N 110.120 110.120 106.515 3.605 RESID 109 (G): C 169.982 169.982 172.034 -2.052 RESID 109 (G): CA 44.603 44.603 45.070 -0.467 RESID 109 (G): H 7.500 7.500 7.053 0.447 RESID 110 (F): N 115.276 115.276 118.269 -2.993 RESID 110 (F): HA 4.774 4.774 5.035 -0.261 RESID 110 (F): C 174.361 174.361 174.093 0.268 RESID 110 (F): CA 55.687 55.687 55.881 -0.194 RESID 110 (F): CB 41.951 41.951 40.545 1.405 RESID 110 (F): H 8.203 8.203 8.268 -0.065 RESID 111 (P): HA 5.359 5.359 4.974 0.385 RESID 111 (P): C 175.691 175.691 175.757 -0.066 RESID 111 (P): CA 63.157 63.157 63.008 0.149 RESID 111 (P): CB 35.304 35.304 32.514 2.790 RESID 112 (H): N 123.708 123.708 125.241 -1.533 RESID 112 (H): HA 4.963 4.963 4.995 -0.032 RESID 112 (H): C 173.649 173.649 173.943 -0.294 RESID 112 (H): CA 57.074 57.074 54.910 2.164 RESID 112 (H): CB 32.197 32.197 30.950 1.247 RESID 112 (H): H 8.952 8.952 8.966 -0.014 RESID 113 (I): N 128.596 128.596 127.666 0.930 RESID 113 (I): HA 5.697 5.697 5.113 0.584 RESID 113 (I): C 176.130 176.130 174.150 1.980 RESID 113 (I): CA 60.995 60.995 59.938 1.058 RESID 113 (I): CB 38.055 38.055 41.062 -3.007 RESID 113 (I): H 8.808 8.808 8.222 0.586 RESID 114 (I): N 119.668 119.668 121.249 -1.581 RESID 114 (I): HA 4.973 4.973 4.685 0.288 RESID 114 (I): C 173.186 173.186 173.283 -0.097 RESID 114 (I): CA 58.730 58.730 58.982 -0.252 RESID 114 (I): CB 42.540 42.540 41.996 0.544 RESID 114 (I): H 8.721 8.721 8.774 -0.053 RESID 115 (L): N 122.770 122.770 126.081 -3.311 RESID 115 (L): HA 5.275 5.275 5.164 0.111 RESID 115 (L): C 173.601 173.601 174.704 -1.103 RESID 115 (L): CA 53.782 53.782 53.134 0.648 RESID 115 (L): CB 46.134 46.134 44.325 1.809 RESID 115 (L): H 8.665 8.665 8.911 -0.246 RESID 116 (V): N 130.411 130.411 128.638 1.773 RESID 116 (V): HA 4.858 4.858 5.009 -0.151 RESID 116 (V): C 174.565 174.565 175.724 -1.159 RESID 116 (V): CA 60.804 60.804 60.735 0.069 RESID 116 (V): CB 33.915 33.915 33.569 0.346 RESID 116 (V): H 9.472 9.472 9.182 0.290 RESID 117 (D): N 127.896 127.896 126.931 0.965 RESID 117 (D): HA 4.392 4.392 4.520 -0.128 RESID 117 (D): C 176.567 176.567 175.778 0.789 RESID 117 (D): CA 52.600 52.600 51.806 0.794 RESID 117 (D): CB 40.584 40.584 40.275 0.309 RESID 117 (D): H 9.429 9.429 8.774 0.655 RESID 118 (P): HA 4.194 4.194 4.166 0.028 RESID 118 (P): C 177.534 177.534 176.979 0.555 RESID 118 (P): CA 65.165 65.165 64.925 0.240 RESID 118 (P): CB 32.813 32.813 32.009 0.804 RESID 119 (E): N 114.015 114.015 116.835 -2.820 RESID 119 (E): HA 4.339 4.339 4.253 0.086 RESID 119 (E): C 176.722 176.722 177.287 -0.565 RESID 119 (E): CA 55.639 55.639 57.390 -1.751 RESID 119 (E): CB 30.577 30.577 30.644 -0.067 RESID 119 (E): H 7.733 7.733 7.879 -0.146 RESID 120 (G): N 108.218 108.218 105.318 2.900 RESID 120 (G): C 174.110 174.110 172.964 1.146 RESID 120 (G): CA 45.396 45.396 44.687 0.709 RESID 120 (G): H 8.588 8.588 8.816 -0.228 RESID 121 (K): N 121.778 121.778 120.306 1.472 RESID 121 (K): HA 4.859 4.859 5.044 -0.185 RESID 121 (K): C 176.458 176.458 175.432 1.026 RESID 121 (K): CA 54.962 54.962 54.523 0.439 RESID 121 (K): CB 33.452 33.452 35.607 -2.155 RESID 121 (K): H 8.600 8.600 8.775 -0.175 RESID 122 (I): N 122.058 122.058 123.449 -1.391 RESID 122 (I): HA 4.272 4.272 4.495 -0.223 RESID 122 (I): C 177.084 177.084 176.802 0.282 RESID 122 (I): CA 62.819 62.819 62.048 0.771 RESID 122 (I): CB 38.648 38.648 37.137 1.511 RESID 122 (I): H 9.006 9.006 9.035 -0.029 RESID 123 (V): N 120.561 120.561 130.285 -9.724 RESID 123 (V): HA 4.755 4.755 4.029 0.726 RESID 123 (V): C 175.584 175.584 174.659 0.925 RESID 123 (V): CA 61.151 61.151 63.158 -2.007 RESID 123 (V): CB 33.401 33.401 32.824 0.577 RESID 123 (V): H 9.054 9.054 8.398 0.656 RESID 124 (A): N 121.102 121.102 118.450 2.652 RESID 124 (A): HA 4.657 4.657 4.475 0.182 RESID 124 (A): C 174.832 174.832 174.440 0.392 RESID 124 (A): CA 52.460 52.460 51.462 0.998 RESID 124 (A): CB 22.830 22.830 20.787 2.043 RESID 124 (A): H 7.793 7.793 7.353 0.440 RESID 125 (K): N 117.637 117.637 118.625 -0.988 RESID 125 (K): HA 5.033 5.033 4.561 0.472 RESID 125 (K): C 173.417 173.417 175.550 -2.133 RESID 125 (K): CA 55.141 55.141 55.443 -0.302 RESID 125 (K): CB 36.651 36.651 35.065 1.587 RESID 125 (K): H 8.872 8.872 8.091 0.781 RESID 126 (E): N 115.236 115.236 114.866 0.370 RESID 126 (E): HA 3.998 3.998 3.931 0.067 RESID 126 (E): C 175.998 175.998 175.545 0.453 RESID 126 (E): CA 56.962 56.962 57.529 -0.567 RESID 126 (E): CB 26.435 26.435 27.378 -0.943 RESID 126 (E): H 7.941 7.941 8.697 -0.756 RESID 127 (L): N 118.584 118.584 119.067 -0.483 RESID 127 (L): HA 4.382 4.382 4.016 0.366 RESID 127 (L): C 176.766 176.766 176.978 -0.212 RESID 127 (L): CA 54.609 54.609 55.556 -0.947 RESID 127 (L): CB 43.963 43.963 41.962 2.002 RESID 127 (L): H 7.300 7.300 7.409 -0.109 RESID 128 (R): N 118.625 118.625 122.086 -3.461 RESID 128 (R): HA 4.475 4.475 4.613 -0.138 RESID 128 (R): C 177.113 177.113 176.733 0.380 RESID 128 (R): CA 53.390 53.390 54.449 -1.059 RESID 128 (R): CB 34.612 34.612 33.683 0.929 RESID 128 (R): H 7.929 7.929 7.986 -0.057 RESID 129 (G): N 114.010 114.010 113.957 0.053 RESID 129 (G): C 175.931 175.931 174.789 1.142 RESID 129 (G): CA 45.461 45.461 46.373 -0.912 RESID 129 (G): H 10.649 10.649 9.322 1.327 RESID 130 (D): N 123.975 123.975 122.472 1.503 RESID 130 (D): HA 4.532 4.532 4.549 -0.017 RESID 130 (D): C 177.507 177.507 177.529 -0.022 RESID 130 (D): CA 57.372 57.372 56.514 0.858 RESID 130 (D): CB 40.903 40.903 40.956 -0.053 RESID 130 (D): H 8.540 8.540 8.300 0.240 RESID 131 (D): N 116.806 116.806 121.156 -4.350 RESID 131 (D): HA 4.570 4.570 4.438 0.132 RESID 131 (D): C 179.038 179.038 178.279 0.759 RESID 131 (D): CA 56.983 56.983 56.842 0.141 RESID 131 (D): CB 40.934 40.934 40.818 0.116 RESID 131 (D): H 7.907 7.907 7.964 -0.057 RESID 132 (L): N 123.869 123.869 120.409 3.460 RESID 132 (L): HA 3.791 3.791 3.851 -0.060 RESID 132 (L): C 176.343 176.343 178.570 -2.227 RESID 132 (L): CA 59.784 59.784 58.385 1.399 RESID 132 (L): CB 41.768 41.768 41.494 0.274 RESID 132 (L): H 7.542 7.542 7.522 0.020 RESID 133 (Y): N 120.042 120.042 118.870 1.172 RESID 133 (Y): HA 3.996 3.996 4.201 -0.205 RESID 133 (Y): C 177.426 177.426 177.578 -0.152 RESID 133 (Y): CA 62.133 62.133 61.928 0.205 RESID 133 (Y): CB 38.576 38.576 38.430 0.146 RESID 133 (Y): H 7.384 7.384 7.694 -0.310 RESID 134 (N): N 114.936 114.936 116.755 -1.819 RESID 134 (N): HA 4.403 4.403 4.558 -0.155 RESID 134 (N): C 178.703 178.703 178.015 0.688 RESID 134 (N): CA 55.809 55.809 56.337 -0.529 RESID 134 (N): CB 38.208 38.208 38.108 0.100 RESID 134 (N): H 8.399 8.399 8.632 -0.233 RESID 135 (T): N 117.387 117.387 117.414 -0.027 RESID 135 (T): HA 3.920 3.920 4.185 -0.265 RESID 135 (T): C 175.323 175.323 175.935 -0.612 RESID 135 (T): CA 67.402 67.402 66.641 0.761 RESID 135 (T): CB 68.111 68.111 68.603 -0.492 RESID 135 (T): H 8.265 8.265 8.555 -0.290 RESID 136 (V): N 121.207 121.207 121.366 -0.159 RESID 136 (V): HA 3.015 3.015 3.244 -0.229 RESID 136 (V): C 176.457 176.457 177.082 -0.625 RESID 136 (V): CA 68.272 68.272 66.141 2.131 RESID 136 (V): CB 30.941 30.941 29.958 0.983 RESID 136 (V): H 7.595 7.595 7.480 0.115 RESID 137 (E): N 118.266 118.266 118.207 0.059 RESID 137 (E): HA 2.682 2.682 3.673 -0.991 RESID 137 (E): C 177.482 177.482 177.874 -0.392 RESID 137 (E): CA 59.930 59.930 58.700 1.230 RESID 137 (E): CB 29.782 29.782 29.184 0.598 RESID 137 (E): H 8.114 8.114 7.335 0.779 RESID 138 (K): N 116.431 116.431 118.646 -2.215 RESID 138 (K): HA 3.768 3.768 3.965 -0.197 RESID 138 (K): C 179.193 179.193 178.216 0.977 RESID 138 (K): CA 59.040 59.040 59.100 -0.060 RESID 138 (K): CB 32.158 32.158 32.624 -0.466 RESID 138 (K): H 7.133 7.133 7.329 -0.196 RESID 139 (F): N 116.336 116.336 115.166 1.170 RESID 139 (F): HA 4.010 4.010 4.272 -0.262 RESID 139 (F): C 177.855 177.855 177.592 0.263 RESID 139 (F): CA 62.384 62.384 61.222 1.162 RESID 139 (F): CB 39.352 39.352 39.482 -0.130 RESID 139 (F): H 7.338 7.338 8.381 -1.043 RESID 140 (V): N 116.491 116.491 118.098 -1.607 RESID 140 (V): HA 3.524 3.524 3.059 0.465 RESID 140 (V): C 177.747 177.747 177.431 0.316 RESID 140 (V): CA 65.242 65.242 65.122 0.120 RESID 140 (V): CB 31.390 31.390 30.867 0.523 RESID 140 (V): H 8.332 8.332 7.568 0.764 RESID 141 (N): N 116.956 116.956 116.443 0.513 RESID 141 (N): HA 4.826 4.826 4.557 0.269 RESID 141 (N): C 176.997 176.997 176.187 0.810 RESID 141 (N): CA 53.677 53.677 54.501 -0.824 RESID 141 (N): CB 38.448 38.448 39.382 -0.934 RESID 141 (N): H 7.862 7.862 7.930 -0.068 RESID 142 (G): N 107.938 107.938 107.277 0.661 RESID 142 (G): C 174.336 174.336 174.540 -0.204 RESID 142 (G): CA 45.985 45.985 45.447 0.538 RESID 142 (G): H 7.466 7.466 8.133 -0.667 RESID 143 (A): N 123.441 123.441 121.332 2.109 RESID 143 (A): HA 4.341 4.341 3.910 0.431 RESID 143 (A): C 178.212 178.212 176.624 1.588 RESID 143 (A): CA 52.826 52.826 52.722 0.104 RESID 143 (A): CB 19.244 19.244 17.603 1.641 RESID 143 (A): H 7.950 7.950 7.974 -0.024 RESID 144 (K): N 120.149 120.149 118.566 1.583 RESID 144 (K): HA 4.295 4.295 3.947 0.348 RESID 144 (K): C 176.945 176.945 175.170 1.775 RESID 144 (K): CA 56.519 56.519 56.738 -0.219 RESID 144 (K): CB 33.030 33.030 31.053 1.977 RESID 144 (K): H 8.187 8.187 8.112 0.075 RESID 145 (E): N 120.992 120.992 122.401 -1.409 RESID 145 (E): HA 4.295 4.295 4.495 -0.200 RESID 145 (E): C 177.116 177.116 176.373 0.743 RESID 145 (E): CA 56.903 56.903 55.652 1.251 RESID 145 (E): CB 30.242 30.242 30.692 -0.449 RESID 145 (E): H 8.363 8.363 8.338 0.025 RESID 146 (G): N 109.467 109.467 111.415 -1.948 RESID 146 (G): C 174.108 174.108 173.782 0.326 RESID 146 (G): CA 45.401 45.401 44.883 0.518 RESID 146 (G): H 8.371 8.371 8.921 -0.550 RESID 151 (H): HA 4.609 4.609 4.606 0.003 RESID 151 (H): C 174.258 174.258 174.410 -0.152 RESID 151 (H): CA 56.165 56.165 55.713 0.452 RESID 151 (H): CB 30.833 30.833 30.680 0.153 N HA C CA CB H RESID 3 (L): ----- 0.541 1.273 -1.947 1.662 ----- RESID 4 (A): 5.592 -0.256 3.434 0.394 -1.487 0.619 RESID 5 (T): ----- -0.802 -0.771 2.762 0.035 ----- RESID 6 (G): -1.296 ----- 0.367 0.036 ----- 0.413 RESID 7 (S): -1.833 -0.139 -1.105 0.834 0.065 -0.124 RESID 8 (V): -1.857 -0.291 0.571 0.758 0.577 0.078 RESID 9 (A): 0.582 -0.486 -0.090 1.354 -0.788 -0.349 RESID 10 (P): ----- -0.018 -1.044 0.074 0.058 ----- RESID 11 (A): -1.152 -0.123 0.598 1.972 0.746 -0.057 RESID 12 (I): -6.436 0.051 -0.660 2.505 5.350 -0.255 RESID 13 (T): 1.003 -0.213 -0.758 0.996 1.050 -0.094 RESID 14 (G): -3.651 ----- -2.198 1.311 ----- -1.173 RESID 15 (I): -2.157 0.111 0.467 -1.887 -0.319 -0.634 RESID 16 (D): -0.825 0.708 1.728 -0.237 0.506 0.400 RESID 17 (L): -1.082 -0.106 0.194 0.602 1.256 -0.754 RESID 18 (K): 0.270 0.208 -0.781 -1.561 0.014 0.283 RESID 19 (G): 0.755 ----- 0.973 0.974 ----- -0.423 RESID 20 (N): 0.973 -0.070 0.178 0.087 -1.188 -0.102 RESID 21 (S): -0.962 0.069 0.269 0.498 0.503 0.009 RESID 22 (V): 0.489 0.162 0.821 1.014 2.381 -0.056 RESID 23 (S): 5.784 0.501 -1.181 -0.212 0.995 -0.447 RESID 24 (L): 2.966 -0.310 2.084 0.828 -0.171 -0.460 RESID 25 (N): 0.608 -0.256 -0.168 -0.297 0.293 -0.284 RESID 26 (D): 0.179 -0.336 0.383 0.554 -1.204 -0.051 RESID 27 (F): -0.797 -0.137 -0.561 -0.270 -0.315 -0.069 RESID 28 (K): -0.880 0.143 0.881 0.129 -0.176 -0.396 RESID 29 (G): 1.565 ----- 0.020 0.295 ----- 0.460 RESID 30 (K): 0.247 -0.119 0.965 0.847 -0.554 0.684 RESID 31 (Y): -2.384 -0.138 -0.620 1.075 2.558 -0.844 RESID 32 (V): -4.585 0.168 0.677 -2.365 3.664 -0.111 RESID 33 (L): -1.231 0.239 -0.491 -0.000 2.554 -0.748 RESID 34 (V): 0.027 0.539 -0.228 -0.519 0.265 0.182 RESID 35 (D): -4.421 0.422 -0.552 -1.231 -2.160 -0.313 RESID 36 (F): 0.468 0.461 0.069 0.730 -0.285 0.607 RESID 37 (W): -1.479 0.406 -0.944 0.305 -0.291 0.208 RESID 38 (F): -2.847 -0.531 2.259 0.400 -1.089 -0.832 RESID 39 (A): 2.464 -0.319 2.489 4.011 3.004 1.097 RESID 40 (G): -4.616 ----- -0.805 -0.998 ----- 0.282 RESID 41 (C): 4.439 0.089 1.519 0.398 2.176 0.295 RESID 42 (S): ----- -0.015 ----- 0.566 -0.246 ----- RESID 43 (W): 9.038 0.044 2.554 1.984 0.300 ----- RESID 44 (C): 6.988 0.122 1.526 2.189 2.269 1.780 RESID 45 (R): -1.196 0.211 1.300 -2.116 -2.236 0.540 RESID 46 (K): 2.397 -0.152 -0.200 1.670 0.966 0.279 RESID 47 (E): -3.698 0.081 0.831 -1.217 -0.113 -0.425 RESID 48 (T): -1.934 -0.352 -1.963 0.665 0.285 0.151 RESID 49 (P): ----- 0.081 0.997 0.370 0.253 ----- RESID 50 (Y): -0.144 -0.231 0.773 -0.654 0.476 -0.130 RESID 51 (L): 3.573 -0.195 -1.025 0.630 1.180 -0.521 RESID 52 (L): -0.507 0.016 0.512 0.137 0.962 0.119 RESID 53 (K): -0.631 0.179 0.813 -0.387 0.849 -0.451 RESID 54 (T): 0.641 -0.191 -1.306 0.868 -0.659 -0.432 RESID 55 (Y): 0.002 -0.080 -0.528 0.982 0.784 0.286 RESID 56 (N): -2.836 0.070 0.704 0.974 -0.614 0.365 RESID 57 (A): -0.599 -0.207 2.543 0.595 -0.239 -0.115 RESID 58 (F): -2.786 -0.120 1.627 1.951 1.186 -0.318 RESID 59 (K): 0.082 0.638 -0.271 -0.081 -1.290 0.889 RESID 60 (D): 1.751 0.636 -0.012 -0.904 0.444 -0.120 RESID 61 (K): 0.990 0.196 -1.311 -0.410 -0.600 0.889 RESID 62 (G): ----- ----- 0.355 2.109 ----- ----- RESID 63 (F): -2.830 0.366 0.432 -0.800 -0.755 -0.996 RESID 64 (T): 2.694 -0.371 -1.518 -0.511 -1.839 -0.544 RESID 65 (I): -7.797 0.252 -0.721 -0.867 0.458 -0.978 RESID 66 (Y): 3.390 0.280 -0.607 -0.049 1.305 -0.037 RESID 67 (G): -1.232 ----- 0.222 0.560 ----- 0.072 RESID 68 (V): 6.386 -0.807 -0.020 2.117 0.685 0.349 RESID 69 (S): -1.658 0.249 2.405 -0.881 -0.987 -0.707 RESID 70 (T): -8.267 -0.014 1.720 0.812 -1.253 -0.286 RESID 71 (D): 1.762 -0.401 -1.453 3.173 0.210 1.336 RESID 72 (R): -0.986 0.095 0.675 -1.633 0.283 -0.581 RESID 73 (R): 2.069 0.182 0.738 0.202 -1.962 0.936 RESID 74 (E): 5.284 -0.011 0.019 -0.800 0.266 0.111 RESID 75 (E): -1.429 -0.068 0.160 0.897 0.690 0.936 RESID 76 (D): -0.837 -0.071 -0.273 -0.542 -0.085 -1.427 RESID 77 (W): 0.332 -0.139 -1.706 -0.218 -0.577 -0.974 RESID 78 (K): -3.028 -0.091 0.405 0.837 1.084 -0.052 RESID 79 (K): -0.709 -0.013 -0.448 0.164 -0.013 -0.370 RESID 80 (A): -1.463 -0.311 -1.272 0.218 0.341 -0.504 RESID 81 (I): -0.881 -0.187 -0.124 0.041 0.492 -0.543 RESID 82 (E): -2.391 0.211 0.699 0.060 0.539 -0.211 RESID 83 (E): 0.288 -0.136 0.735 0.076 0.232 0.153 RESID 84 (D): 2.124 -0.374 0.288 1.099 -1.759 0.501 RESID 85 (K): 0.424 0.010 1.542 -0.437 -0.633 0.194 RESID 86 (S): -1.339 -0.331 2.786 -3.568 -0.533 0.142 RESID 87 (Y): -3.344 0.170 2.420 -1.118 -0.158 -0.394 RESID 88 (W): -0.902 0.167 0.873 1.603 -3.573 -0.436 RESID 89 (N): -2.803 0.206 -1.088 1.818 1.238 -1.035 RESID 90 (Q): 3.604 -0.005 1.068 0.846 -1.711 -0.345 RESID 91 (V): -1.090 0.612 1.328 -0.226 1.262 0.405 RESID 92 (L): 2.573 -0.208 2.026 0.338 0.497 0.593 RESID 93 (L): -3.065 0.131 0.941 -0.076 1.190 -0.353 RESID 94 (Q): 0.792 0.120 1.327 -0.375 -0.150 0.879 RESID 95 (K): -0.691 -0.026 0.910 1.357 0.462 -0.125 RESID 96 (D): -1.681 -0.023 -1.396 0.226 -0.421 0.552 RESID 97 (D): -1.781 0.569 -1.583 -1.575 1.617 -0.272 RESID 98 (V): -0.783 -0.102 -0.912 1.606 0.959 -1.466 RESID 99 (K): -2.706 0.104 0.632 -0.418 0.001 0.567 RESID 100 (D): -1.238 0.083 0.624 -0.334 0.359 0.274 RESID 101 (V): 1.528 0.250 0.588 0.010 0.109 0.114 RESID 102 (L): -0.089 -0.089 1.214 0.911 -0.987 -0.039 RESID 103 (E): -2.841 0.206 1.422 -0.242 -0.046 0.016 RESID 104 (S): 1.409 0.109 -1.043 -0.075 -0.264 0.247 RESID 105 (Y): -1.859 -0.191 -0.567 1.198 2.452 -0.011 RESID 106 (C): 0.782 -0.156 0.230 -0.813 0.212 -0.413 RESID 107 (I): -0.896 -0.229 1.838 0.810 1.041 -0.314 RESID 108 (V): -2.946 0.109 0.352 0.197 -0.314 0.571 RESID 109 (G): 3.605 ----- -2.052 -0.467 ----- 0.447 RESID 110 (F): -2.993 -0.261 0.268 -0.194 1.405 -0.065 RESID 111 (P): ----- 0.385 -0.066 0.149 2.790 ----- RESID 112 (H): -1.533 -0.032 -0.294 2.164 1.247 -0.014 RESID 113 (I): 0.930 0.584 1.980 1.058 -3.007 0.586 RESID 114 (I): -1.581 0.288 -0.097 -0.252 0.544 -0.053 RESID 115 (L): -3.311 0.111 -1.103 0.648 1.809 -0.246 RESID 116 (V): 1.773 -0.151 -1.159 0.069 0.346 0.290 RESID 117 (D): 0.965 -0.128 0.789 0.794 0.309 0.655 RESID 118 (P): ----- 0.028 0.555 0.240 0.804 ----- RESID 119 (E): -2.820 0.086 -0.565 -1.751 -0.067 -0.146 RESID 120 (G): 2.900 ----- 1.146 0.709 ----- -0.228 RESID 121 (K): 1.472 -0.185 1.026 0.439 -2.155 -0.175 RESID 122 (I): -1.391 -0.223 0.282 0.771 1.511 -0.029 RESID 123 (V): -9.724 0.726 0.925 -2.007 0.577 0.656 RESID 124 (A): 2.652 0.182 0.392 0.998 2.043 0.440 RESID 125 (K): -0.988 0.472 -2.133 -0.302 1.587 0.781 RESID 126 (E): 0.370 0.067 0.453 -0.567 -0.943 -0.756 RESID 127 (L): -0.483 0.366 -0.212 -0.947 2.002 -0.109 RESID 128 (R): -3.461 -0.138 0.380 -1.059 0.929 -0.057 RESID 129 (G): 0.053 ----- 1.142 -0.912 ----- 1.327 RESID 130 (D): 1.503 -0.017 -0.022 0.858 -0.053 0.240 RESID 131 (D): -4.350 0.132 0.759 0.141 0.116 -0.057 RESID 132 (L): 3.460 -0.060 -2.227 1.399 0.274 0.020 RESID 133 (Y): 1.172 -0.205 -0.152 0.205 0.146 -0.310 RESID 134 (N): -1.819 -0.155 0.688 -0.529 0.100 -0.233 RESID 135 (T): -0.027 -0.265 -0.612 0.761 -0.492 -0.290 RESID 136 (V): -0.159 -0.229 -0.625 2.131 0.983 0.115 RESID 137 (E): 0.059 -0.991 -0.392 1.230 0.598 0.779 RESID 138 (K): -2.215 -0.197 0.977 -0.060 -0.466 -0.196 RESID 139 (F): 1.170 -0.262 0.263 1.162 -0.130 -1.043 RESID 140 (V): -1.607 0.465 0.316 0.120 0.523 0.764 RESID 141 (N): 0.513 0.269 0.810 -0.824 -0.934 -0.068 RESID 142 (G): 0.661 ----- -0.204 0.538 ----- -0.667 RESID 143 (A): 2.109 0.431 1.588 0.104 1.641 -0.024 RESID 144 (K): 1.583 0.348 1.775 -0.219 1.977 0.075 RESID 145 (E): -1.409 -0.200 0.743 1.251 -0.449 0.025 RESID 146 (G): -1.948 ----- 0.326 0.518 ----- -0.550 RESID 151 (H): ----- 0.003 -0.152 0.452 0.153 ----- DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 136 Average Difference: 0.352 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 158 Average Difference: -0.016 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 144 Average Difference: -0.268 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 146 Average Difference: -0.254 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 134 Average Difference: -0.316 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 135 Average Difference: 0.020 +/- 0.551 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.103 -0.111 RESID 2 (S): CA 57.555 57.555 58.651 -1.096 RESID 2 (S): CB 64.977 64.977 63.196 1.781 RESID 3 (L): HA 4.439 4.439 4.357 0.082 RESID 3 (L): C 176.631 176.631 177.045 -0.414 RESID 3 (L): CA 54.564 54.564 54.573 -0.009 RESID 3 (L): CB 42.724 42.724 39.997 2.727 RESID 4 (A): N 125.483 125.483 129.862 -4.379 RESID 4 (A): HA 4.379 4.379 4.525 -0.146 RESID 4 (A): C 179.642 179.642 176.679 2.963 RESID 4 (A): CA 51.735 51.735 53.209 -1.474 RESID 4 (A): CB 19.752 19.752 20.265 -0.513 RESID 4 (A): H 8.483 8.483 8.396 0.087 RESID 5 (T): HA 3.845 3.845 4.847 -1.002 RESID 5 (T): C 175.487 175.487 175.284 0.203 RESID 5 (T): CA 64.531 64.531 60.814 3.717 RESID 5 (T): CB 68.108 68.108 70.925 -2.817 RESID 6 (G): N 114.298 114.298 113.973 0.325 RESID 6 (G): C 174.324 174.324 174.623 -0.299 RESID 6 (G): CA 44.835 44.835 45.430 -0.595 RESID 6 (G): H 9.511 9.511 9.142 0.369 RESID 7 (S): N 115.270 115.270 118.001 -2.731 RESID 7 (S): HA 4.500 4.500 4.447 0.053 RESID 7 (S): C 173.315 173.315 174.321 -1.006 RESID 7 (S): CA 58.915 58.915 58.836 0.079 RESID 7 (S): CB 64.308 64.308 63.603 0.705 RESID 7 (S): H 7.736 7.736 7.903 -0.167 RESID 8 (V): N 123.708 123.708 126.593 -2.885 RESID 8 (V): HA 3.832 3.832 4.053 -0.221 RESID 8 (V): C 176.673 176.673 175.578 1.095 RESID 8 (V): CA 63.673 63.673 61.748 1.925 RESID 8 (V): CB 32.222 32.222 32.846 -0.624 RESID 8 (V): H 8.632 8.632 8.541 0.091 RESID 9 (A): N 133.040 133.040 132.186 0.854 RESID 9 (A): HA 4.263 4.263 4.599 -0.336 RESID 9 (A): C 175.404 175.404 175.098 0.306 RESID 9 (A): CA 50.955 50.955 49.560 1.395 RESID 9 (A): CB 18.030 18.030 18.718 -0.688 RESID 9 (A): H 8.448 8.448 8.832 -0.384 RESID 10 (P): HA 4.331 4.331 4.351 -0.020 RESID 10 (P): C 175.071 175.071 175.746 -0.675 RESID 10 (P): CA 62.641 62.641 62.391 0.250 RESID 10 (P): CB 32.324 32.324 32.420 -0.096 RESID 11 (A): N 124.172 124.172 122.973 1.199 RESID 11 (A): HA 4.244 4.244 4.517 -0.273 RESID 11 (A): C 177.688 177.688 177.604 0.084 RESID 11 (A): CA 53.621 53.621 51.561 2.060 RESID 11 (A): CB 19.327 19.327 19.563 -0.236 RESID 11 (A): H 8.221 8.221 8.254 -0.033 RESID 12 (I): N 117.815 117.815 125.556 -7.741 RESID 12 (I): HA 4.328 4.328 4.262 0.066 RESID 12 (I): C 175.013 175.013 175.632 -0.619 RESID 12 (I): CA 62.166 62.166 61.395 0.771 RESID 12 (I): CB 44.290 44.290 39.142 5.148 RESID 12 (I): H 7.693 7.693 8.600 -0.907 RESID 13 (T): N 121.186 121.186 122.882 -1.696 RESID 13 (T): HA 4.840 4.840 5.047 -0.207 RESID 13 (T): C 172.625 172.625 173.954 -1.329 RESID 13 (T): CA 62.297 62.297 61.538 0.759 RESID 13 (T): CB 71.585 71.585 69.134 2.451 RESID 13 (T): H 8.363 8.363 8.685 -0.322 RESID 14 (G): N 110.785 110.785 111.663 -0.878 RESID 14 (G): C 170.040 170.040 172.244 -2.204 RESID 14 (G): CA 44.390 44.390 42.817 1.573 RESID 14 (G): H 7.993 7.993 9.091 -1.098 RESID 15 (I): N 119.088 119.088 121.631 -2.543 RESID 15 (I): HA 5.125 5.125 5.101 0.024 RESID 15 (I): C 176.359 176.359 176.335 0.024 RESID 15 (I): CA 58.614 58.614 60.950 -2.336 RESID 15 (I): CB 38.639 38.639 38.934 -0.296 RESID 15 (I): H 7.973 7.973 8.881 -0.908 RESID 16 (D): N 126.633 126.633 127.377 -0.744 RESID 16 (D): HA 5.849 5.849 5.011 0.838 RESID 16 (D): C 179.190 179.190 177.546 1.644 RESID 16 (D): CA 52.880 52.880 53.339 -0.459 RESID 16 (D): CB 42.275 42.275 42.620 -0.345 RESID 16 (D): H 9.335 9.335 8.737 0.598 RESID 17 (L): N 116.648 116.648 118.261 -1.613 RESID 17 (L): HA 4.174 4.174 4.081 0.093 RESID 17 (L): C 178.432 178.432 179.143 -0.711 RESID 17 (L): CA 57.981 57.981 57.565 0.416 RESID 17 (L): CB 42.986 42.986 41.679 1.307 RESID 17 (L): H 8.071 8.071 8.779 -0.708 RESID 18 (K): N 117.401 117.401 118.004 -0.603 RESID 18 (K): HA 4.509 4.509 4.224 0.285 RESID 18 (K): C 176.793 176.793 177.586 -0.793 RESID 18 (K): CA 55.435 55.435 57.891 -2.456 RESID 18 (K): CB 33.063 33.063 33.477 -0.414 RESID 18 (K): H 8.207 8.207 8.992 -0.785 RESID 19 (G): N 108.061 108.061 106.402 1.659 RESID 19 (G): C 174.649 174.649 173.877 0.772 RESID 19 (G): CA 45.597 45.597 44.618 0.979 RESID 19 (G): H 8.099 8.099 8.597 -0.498 RESID 20 (N): N 121.012 121.012 119.833 1.179 RESID 20 (N): HA 4.905 4.905 5.094 -0.189 RESID 20 (N): C 174.827 174.827 174.915 -0.088 RESID 20 (N): CA 52.467 52.467 52.234 0.233 RESID 20 (N): CB 39.676 39.676 41.290 -1.614 RESID 20 (N): H 8.945 8.945 9.374 -0.429 RESID 21 (S): N 117.285 117.285 117.112 0.173 RESID 21 (S): HA 5.000 5.000 4.757 0.243 RESID 21 (S): C 174.911 174.911 174.131 0.780 RESID 21 (S): CA 58.730 58.730 58.358 0.372 RESID 21 (S): CB 63.162 63.162 62.860 0.302 RESID 21 (S): H 8.740 8.740 8.609 0.131 RESID 22 (V): N 128.665 128.665 127.571 1.094 RESID 22 (V): HA 4.380 4.380 4.259 0.121 RESID 22 (V): C 176.276 176.276 175.040 1.236 RESID 22 (V): CA 62.953 62.953 62.109 0.844 RESID 22 (V): CB 35.582 35.582 33.681 1.901 RESID 22 (V): H 9.125 9.125 9.124 0.001 RESID 23 (S): N 127.457 127.457 119.186 8.271 RESID 23 (S): HA 5.878 5.878 5.679 0.199 RESID 23 (S): C 174.436 174.436 175.968 -1.532 RESID 23 (S): CA 57.101 57.101 56.185 0.916 RESID 23 (S): CB 66.078 66.078 65.817 0.261 RESID 23 (S): H 8.971 8.971 9.072 -0.102 RESID 24 (L): N 126.734 126.734 124.339 2.395 RESID 24 (L): HA 3.467 3.467 3.996 -0.529 RESID 24 (L): C 179.852 179.852 177.660 2.192 RESID 24 (L): CA 58.203 58.203 57.415 0.788 RESID 24 (L): CB 41.978 41.978 42.024 -0.046 RESID 24 (L): H 8.450 8.450 8.796 -0.346 RESID 25 (N): N 115.642 115.642 115.431 0.211 RESID 25 (N): HA 4.242 4.242 4.435 -0.193 RESID 25 (N): C 176.246 176.246 176.442 -0.196 RESID 25 (N): CA 55.370 55.370 55.595 -0.225 RESID 25 (N): CB 38.771 38.771 37.591 1.180 RESID 25 (N): H 8.505 8.505 8.678 -0.173 RESID 26 (D): N 119.722 119.722 120.525 -0.803 RESID 26 (D): HA 4.205 4.205 4.333 -0.129 RESID 26 (D): C 176.708 176.708 176.037 0.671 RESID 26 (D): CA 56.525 56.525 56.589 -0.064 RESID 26 (D): CB 39.280 39.280 40.501 -1.220 RESID 26 (D): H 7.731 7.731 7.946 -0.215 RESID 27 (F): N 116.827 116.827 115.839 0.988 RESID 27 (F): HA 4.480 4.480 4.623 -0.143 RESID 27 (F): C 174.227 174.227 175.418 -1.191 RESID 27 (F): CA 57.071 57.071 57.151 -0.081 RESID 27 (F): CB 39.719 39.719 39.620 0.099 RESID 27 (F): H 7.390 7.390 7.281 0.109 RESID 28 (K): N 120.357 120.357 119.974 0.383 RESID 28 (K): HA 4.387 4.387 4.069 0.318 RESID 28 (K): C 177.845 177.845 177.541 0.304 RESID 28 (K): CA 58.002 58.002 57.359 0.643 RESID 28 (K): CB 32.544 32.544 33.056 -0.512 RESID 28 (K): H 6.883 6.883 7.274 -0.391 RESID 29 (G): N 112.653 112.653 107.446 5.207 RESID 29 (G): C 173.799 173.799 173.084 0.715 RESID 29 (G): CA 44.988 44.988 45.482 -0.494 RESID 29 (G): H 8.930 8.930 8.595 0.335 RESID 30 (K): N 120.516 120.516 117.171 3.345 RESID 30 (K): HA 4.635 4.635 4.619 0.016 RESID 30 (K): C 176.505 176.505 175.198 1.307 RESID 30 (K): CA 55.180 55.180 54.437 0.743 RESID 30 (K): CB 34.857 34.857 36.072 -1.215 RESID 30 (K): H 8.098 8.098 7.275 0.823 RESID 31 (Y): N 117.383 117.383 121.087 -3.704 RESID 31 (Y): HA 4.654 4.654 4.744 -0.090 RESID 31 (Y): C 175.551 175.551 175.426 0.125 RESID 31 (Y): CA 60.165 60.165 58.767 1.398 RESID 31 (Y): CB 41.193 41.193 38.406 2.787 RESID 31 (Y): H 8.263 8.263 9.088 -0.825 RESID 32 (V): N 120.900 120.900 124.423 -3.523 RESID 32 (V): HA 4.439 4.439 4.648 -0.209 RESID 32 (V): C 175.975 175.975 175.293 0.682 RESID 32 (V): CA 59.706 59.706 60.595 -0.889 RESID 32 (V): CB 35.507 35.507 32.646 2.861 RESID 32 (V): H 9.244 9.244 9.174 0.070 RESID 33 (L): N 130.058 130.058 129.832 0.226 RESID 33 (L): HA 5.173 5.173 4.926 0.247 RESID 33 (L): C 174.693 174.693 176.475 -1.782 RESID 33 (L): CA 53.348 53.348 54.146 -0.798 RESID 33 (L): CB 44.321 44.321 42.127 2.194 RESID 33 (L): H 8.161 8.161 8.683 -0.522 RESID 34 (V): N 129.232 129.232 126.459 2.773 RESID 34 (V): HA 4.982 4.982 4.231 0.751 RESID 34 (V): C 174.285 174.285 174.543 -0.258 RESID 34 (V): CA 61.506 61.506 62.109 -0.603 RESID 34 (V): CB 32.378 32.378 32.206 0.171 RESID 34 (V): H 9.296 9.296 9.162 0.134 RESID 35 (D): N 123.675 123.675 128.833 -5.158 RESID 35 (D): HA 5.349 5.349 4.947 0.402 RESID 35 (D): C 174.258 174.258 174.390 -0.132 RESID 35 (D): CA 51.054 51.054 51.997 -0.943 RESID 35 (D): CB 40.462 40.462 42.837 -2.375 RESID 35 (D): H 8.015 8.015 8.872 -0.857 RESID 36 (F): N 126.959 126.959 126.352 0.607 RESID 36 (F): HA 5.935 5.935 5.584 0.351 RESID 36 (F): C 175.432 175.432 175.269 0.163 RESID 36 (F): CA 58.095 58.095 57.479 0.616 RESID 36 (F): CB 40.030 40.030 40.518 -0.488 RESID 36 (F): H 9.171 9.171 8.388 0.783 RESID 37 (W): N 120.839 120.839 121.915 -1.076 RESID 37 (W): HA 5.757 5.757 5.287 0.470 RESID 37 (W): C 172.412 172.412 173.391 -0.979 RESID 37 (W): CA 55.909 55.909 56.114 -0.205 RESID 37 (W): CB 32.680 32.680 32.845 -0.165 RESID 37 (W): H 9.280 9.280 9.304 -0.024 RESID 38 (F): N 109.215 109.215 112.156 -2.941 RESID 38 (F): HA 3.933 3.933 4.481 -0.548 RESID 38 (F): C 176.141 176.141 173.863 2.278 RESID 38 (F): CA 57.011 57.011 56.506 0.505 RESID 38 (F): CB 39.619 39.619 40.070 -0.451 RESID 38 (F): H 7.062 7.062 8.263 -1.201 RESID 39 (A): N 125.193 125.193 121.806 3.387 RESID 39 (A): HA 4.065 4.065 4.095 -0.030 RESID 39 (A): C 179.349 179.349 178.814 0.535 RESID 39 (A): CA 56.064 56.064 54.563 1.501 RESID 39 (A): CB 19.897 19.897 19.129 0.768 RESID 39 (A): H 10.355 10.355 9.261 1.094 RESID 40 (G): N 103.437 103.437 106.747 -3.310 RESID 40 (G): C 172.732 172.732 173.935 -1.203 RESID 40 (G): CA 44.936 44.936 45.760 -0.824 RESID 40 (G): H 8.583 8.583 8.321 0.262 RESID 41 (C): N 124.859 124.859 121.583 3.276 RESID 41 (C): HA 4.404 4.404 4.004 0.400 RESID 41 (C): C 176.620 176.620 174.633 1.987 RESID 41 (C): CA 58.375 58.375 59.227 -0.852 RESID 41 (C): CB 28.376 28.376 27.369 1.007 RESID 41 (C): H 6.946 6.946 6.674 0.272 RESID 42 (S): HA 4.040 4.040 4.239 -0.199 RESID 42 (S): CA 61.552 61.552 59.518 2.034 RESID 42 (S): CB 62.675 62.675 63.070 -0.395 RESID 43 (W): N 129.748 129.748 121.890 7.858 RESID 43 (W): HA 4.549 4.549 4.445 0.104 RESID 43 (W): C 180.400 180.400 177.985 2.415 RESID 43 (W): CA 60.249 60.249 59.149 1.100 RESID 43 (W): CB 29.592 29.592 29.007 0.585 RESID 44 (C): N 124.462 124.462 117.747 6.715 RESID 44 (C): HA 4.251 4.251 4.225 0.026 RESID 44 (C): C 178.643 178.643 176.951 1.692 RESID 44 (C): CA 64.849 64.849 61.360 3.489 RESID 44 (C): CB 29.422 29.422 27.553 1.869 RESID 44 (C): H 9.591 9.591 8.294 1.297 RESID 45 (R): N 117.248 117.248 116.765 0.483 RESID 45 (R): HA 4.176 4.176 4.306 -0.130 RESID 45 (R): C 180.302 180.302 176.681 3.621 RESID 45 (R): CA 56.943 56.943 57.803 -0.861 RESID 45 (R): CB 27.631 27.631 29.946 -2.315 RESID 45 (R): H 7.955 7.955 8.248 -0.293 RESID 46 (K): N 120.318 120.318 118.509 1.809 RESID 46 (K): HA 4.272 4.272 4.320 -0.048 RESID 46 (K): C 177.755 177.755 178.039 -0.284 RESID 46 (K): CA 58.769 58.769 57.911 0.858 RESID 46 (K): CB 33.157 33.157 32.971 0.186 RESID 46 (K): H 8.129 8.129 7.691 0.438 RESID 47 (E): N 114.278 114.278 118.033 -3.755 RESID 47 (E): HA 4.891 4.891 4.704 0.187 RESID 47 (E): C 178.701 178.701 178.263 0.438 RESID 47 (E): CA 56.554 56.554 57.867 -1.313 RESID 47 (E): CB 29.766 29.766 29.716 0.050 RESID 47 (E): H 7.386 7.386 7.969 -0.583 RESID 48 (T): N 115.665 115.665 117.186 -1.521 RESID 48 (T): HA 4.048 4.048 4.276 -0.228 RESID 48 (T): C 172.392 172.392 174.493 -2.101 RESID 48 (T): CA 69.426 69.426 68.697 0.729 RESID 48 (T): CB 66.906 66.906 66.421 0.485 RESID 48 (T): H 7.810 7.810 7.538 0.272 RESID 49 (P): HA 4.289 4.289 4.149 0.140 RESID 49 (P): C 179.828 179.828 178.729 1.099 RESID 49 (P): CA 66.599 66.599 66.574 0.025 RESID 49 (P): CB 31.034 31.034 31.024 0.010 RESID 50 (Y): N 116.950 116.950 116.736 0.214 RESID 50 (Y): HA 4.138 4.138 4.166 -0.028 RESID 50 (Y): C 179.488 179.488 178.567 0.921 RESID 50 (Y): CA 61.135 61.135 61.795 -0.660 RESID 50 (Y): CB 38.301 38.301 37.914 0.386 RESID 50 (Y): H 7.071 7.071 7.329 -0.258 RESID 51 (L): N 123.989 123.989 120.055 3.934 RESID 51 (L): HA 3.670 3.670 3.780 -0.110 RESID 51 (L): C 178.072 178.072 179.075 -1.003 RESID 51 (L): CA 58.676 58.676 57.896 0.780 RESID 51 (L): CB 42.617 42.617 41.150 1.467 RESID 51 (L): H 8.243 8.243 8.349 -0.106 RESID 52 (L): N 119.857 119.857 119.839 0.018 RESID 52 (L): HA 4.327 4.327 4.341 -0.014 RESID 52 (L): C 178.704 178.704 178.262 0.442 RESID 52 (L): CA 58.575 58.575 58.526 0.049 RESID 52 (L): CB 42.738 42.738 41.838 0.900 RESID 52 (L): H 9.085 9.085 8.746 0.339 RESID 53 (K): N 118.658 118.658 119.030 -0.372 RESID 53 (K): HA 4.109 4.109 3.968 0.141 RESID 53 (K): C 179.786 179.786 178.976 0.810 RESID 53 (K): CA 59.721 59.721 59.874 -0.153 RESID 53 (K): CB 33.159 33.159 32.170 0.989 RESID 53 (K): H 7.807 7.807 8.097 -0.290 RESID 54 (T): N 116.869 116.869 116.715 0.154 RESID 54 (T): HA 3.965 3.965 4.369 -0.404 RESID 54 (T): C 175.328 175.328 176.839 -1.511 RESID 54 (T): CA 67.683 67.683 67.010 0.673 RESID 54 (T): CB 68.452 68.452 68.947 -0.495 RESID 54 (T): H 7.771 7.771 8.329 -0.558 RESID 55 (Y): N 122.202 122.202 122.971 -0.769 RESID 55 (Y): HA 4.272 4.272 4.326 -0.054 RESID 55 (Y): C 176.809 176.809 177.441 -0.632 RESID 55 (Y): CA 62.737 62.737 61.999 0.738 RESID 55 (Y): CB 39.280 39.280 38.546 0.734 RESID 55 (Y): H 9.145 9.145 8.803 0.342 RESID 56 (N): N 113.858 113.858 117.705 -3.847 RESID 56 (N): HA 4.263 4.263 4.256 0.007 RESID 56 (N): C 177.427 177.427 177.448 -0.021 RESID 56 (N): CA 55.930 55.930 56.183 -0.253 RESID 56 (N): CB 37.954 37.954 38.162 -0.208 RESID 56 (N): H 8.850 8.850 8.553 0.297 RESID 57 (A): N 118.829 118.829 121.397 -2.568 RESID 57 (A): HA 4.064 4.064 3.877 0.187 RESID 57 (A): C 180.445 180.445 178.029 2.416 RESID 57 (A): CA 54.351 54.351 54.818 -0.467 RESID 57 (A): CB 19.194 19.194 18.462 0.732 RESID 57 (A): H 7.436 7.436 8.011 -0.575 RESID 58 (F): N 112.082 112.082 114.082 -2.000 RESID 58 (F): HA 4.921 4.921 4.787 0.134 RESID 58 (F): C 176.999 176.999 176.977 0.022 RESID 58 (F): CA 58.067 58.067 56.976 1.091 RESID 58 (F): CB 40.490 40.490 39.250 1.240 RESID 58 (F): H 7.480 7.480 7.773 -0.293 RESID 59 (K): N 120.666 120.666 121.510 -0.844 RESID 59 (K): HA 4.803 4.803 4.287 0.516 RESID 59 (K): C 177.157 177.157 176.935 0.222 RESID 59 (K): CA 59.081 59.081 59.232 -0.151 RESID 59 (K): CB 30.568 30.568 31.718 -1.150 RESID 59 (K): H 8.411 8.411 7.814 0.597 RESID 60 (D): N 118.908 118.908 115.629 3.279 RESID 60 (D): HA 5.125 5.125 4.779 0.346 RESID 60 (D): C 176.889 176.889 176.615 0.274 RESID 60 (D): CA 54.649 54.649 54.675 -0.026 RESID 60 (D): CB 40.712 40.712 39.926 0.786 RESID 60 (D): H 8.574 8.574 8.364 0.210 RESID 61 (K): N 121.021 121.021 119.546 1.475 RESID 61 (K): HA 4.714 4.714 4.705 0.009 RESID 61 (K): C 175.968 175.968 176.245 -0.277 RESID 61 (K): CA 55.137 55.137 55.497 -0.360 RESID 61 (K): CB 33.078 33.078 32.425 0.652 RESID 61 (K): H 8.278 8.278 7.741 0.537 RESID 62 (G): C 173.837 173.837 173.643 0.194 RESID 62 (G): CA 47.050 47.050 45.499 1.551 RESID 63 (F): N 120.476 120.476 119.924 0.552 RESID 63 (F): HA 6.033 6.033 5.753 0.280 RESID 63 (F): C 173.613 173.613 173.061 0.552 RESID 63 (F): CA 55.850 55.850 56.424 -0.574 RESID 63 (F): CB 42.675 42.675 43.047 -0.372 RESID 63 (F): H 7.413 7.413 7.823 -0.410 RESID 64 (T): N 119.903 119.903 117.415 2.488 RESID 64 (T): HA 4.097 4.097 4.647 -0.550 RESID 64 (T): C 170.397 170.397 172.092 -1.695 RESID 64 (T): CA 60.261 60.261 60.290 -0.029 RESID 64 (T): CB 69.507 69.507 71.740 -2.233 RESID 64 (T): H 7.665 7.665 8.547 -0.882 RESID 65 (I): N 117.277 117.277 123.665 -6.388 RESID 65 (I): HA 4.476 4.476 4.294 0.182 RESID 65 (I): C 173.056 173.056 173.757 -0.701 RESID 65 (I): CA 59.708 59.708 60.643 -0.935 RESID 65 (I): CB 39.845 39.845 39.949 -0.104 RESID 65 (I): H 7.321 7.321 8.564 -1.243 RESID 66 (Y): N 131.968 131.968 129.582 2.386 RESID 66 (Y): HA 5.247 5.247 4.899 0.348 RESID 66 (Y): C 174.074 174.074 174.657 -0.583 RESID 66 (Y): CA 54.965 54.965 55.380 -0.415 RESID 66 (Y): CB 41.117 41.117 38.996 2.121 RESID 66 (Y): H 9.038 9.038 9.248 -0.210 RESID 67 (G): N 114.364 114.364 115.904 -1.540 RESID 67 (G): C 172.461 172.461 172.948 -0.487 RESID 67 (G): CA 45.000 45.000 44.469 0.531 RESID 67 (G): H 9.188 9.188 8.887 0.301 RESID 68 (V): N 126.938 126.938 127.826 -0.888 RESID 68 (V): HA 4.136 4.136 4.404 -0.268 RESID 68 (V): C 173.822 173.822 174.500 -0.678 RESID 68 (V): CA 61.498 61.498 61.305 0.193 RESID 68 (V): CB 33.558 33.558 32.162 1.396 RESID 68 (V): H 9.309 9.309 9.291 0.018 RESID 69 (S): N 118.813 118.813 121.786 -2.973 RESID 69 (S): HA 5.527 5.527 5.095 0.432 RESID 69 (S): C 175.753 175.753 173.692 2.061 RESID 69 (S): CA 54.407 54.407 55.577 -1.170 RESID 69 (S): CB 63.630 63.630 65.089 -1.459 RESID 69 (S): H 8.124 8.124 9.004 -0.880 RESID 70 (T): N 113.861 113.861 120.194 -6.333 RESID 70 (T): HA 4.381 4.381 4.444 -0.063 RESID 70 (T): C 175.001 175.001 173.739 1.262 RESID 70 (T): CA 60.259 60.259 59.818 0.441 RESID 70 (T): CB 67.291 67.291 68.843 -1.552 RESID 70 (T): H 7.656 7.656 7.916 -0.260 RESID 71 (D): N 125.133 125.133 123.390 1.743 RESID 71 (D): HA 4.070 4.070 4.358 -0.288 RESID 71 (D): C 175.685 175.685 176.778 -1.093 RESID 71 (D): CA 57.612 57.612 55.807 1.805 RESID 71 (D): CB 42.369 42.369 42.078 0.291 RESID 71 (D): H 8.931 8.931 7.554 1.377 RESID 72 (R): N 118.814 118.814 119.117 -0.303 RESID 72 (R): HA 4.195 4.195 3.906 0.289 RESID 72 (R): C 177.300 177.300 177.822 -0.522 RESID 72 (R): CA 56.809 56.809 59.274 -2.465 RESID 72 (R): CB 31.111 31.111 30.484 0.627 RESID 72 (R): H 8.057 8.057 8.508 -0.451 RESID 73 (R): N 118.174 118.174 117.155 1.019 RESID 73 (R): HA 4.754 4.754 4.540 0.214 RESID 73 (R): C 176.503 176.503 176.815 -0.312 RESID 73 (R): CA 54.536 54.536 55.387 -0.851 RESID 73 (R): CB 31.028 31.028 32.026 -0.998 RESID 73 (R): H 8.639 8.639 8.128 0.511 RESID 74 (E): N 127.609 127.609 121.898 5.711 RESID 74 (E): HA 4.079 4.079 4.277 -0.198 RESID 74 (E): C 178.107 178.107 178.440 -0.333 RESID 74 (E): CA 59.785 59.785 59.872 -0.087 RESID 74 (E): CB 30.098 30.098 29.815 0.283 RESID 74 (E): H 9.129 9.129 8.919 0.210 RESID 75 (E): N 117.874 117.874 119.614 -1.740 RESID 75 (E): HA 4.100 4.100 4.090 0.010 RESID 75 (E): C 178.993 178.993 178.503 0.490 RESID 75 (E): CA 60.127 60.127 60.062 0.065 RESID 75 (E): CB 29.291 29.291 28.783 0.508 RESID 75 (E): H 9.745 9.745 8.867 0.878 RESID 76 (D): N 119.182 119.182 120.159 -0.977 RESID 76 (D): HA 4.366 4.366 4.409 -0.043 RESID 76 (D): C 178.107 178.107 178.304 -0.197 RESID 76 (D): CA 56.973 56.973 57.181 -0.208 RESID 76 (D): CB 40.520 40.520 40.263 0.257 RESID 76 (D): H 7.004 7.004 8.361 -1.357 RESID 77 (W): N 123.008 123.008 122.472 0.536 RESID 77 (W): HA 4.149 4.149 4.231 -0.082 RESID 77 (W): C 176.236 176.236 178.113 -1.877 RESID 77 (W): CA 60.483 60.483 60.533 -0.050 RESID 77 (W): CB 28.535 28.535 29.113 -0.579 RESID 77 (W): H 7.112 7.112 7.939 -0.827 RESID 78 (K): N 115.727 115.727 118.528 -2.801 RESID 78 (K): HA 3.245 3.245 3.535 -0.290 RESID 78 (K): C 179.426 179.426 179.197 0.229 RESID 78 (K): CA 60.432 60.432 59.299 1.133 RESID 78 (K): CB 32.745 32.745 31.815 0.930 RESID 78 (K): H 8.431 8.431 8.367 0.064 RESID 79 (K): N 118.321 118.321 119.459 -1.138 RESID 79 (K): HA 4.020 4.020 4.056 -0.036 RESID 79 (K): C 178.239 178.239 178.614 -0.375 RESID 79 (K): CA 59.067 59.067 58.688 0.379 RESID 79 (K): CB 32.463 32.463 32.407 0.056 RESID 79 (K): H 7.690 7.690 7.950 -0.260 RESID 80 (A): N 120.679 120.679 122.482 -1.803 RESID 80 (A): HA 4.155 4.155 4.314 -0.159 RESID 80 (A): C 178.811 178.811 179.855 -1.044 RESID 80 (A): CA 55.087 55.087 55.039 0.048 RESID 80 (A): CB 18.758 18.758 18.513 0.245 RESID 80 (A): H 7.560 7.560 8.268 -0.708 RESID 81 (I): N 118.019 118.019 118.469 -0.450 RESID 81 (I): HA 3.402 3.402 3.823 -0.421 RESID 81 (I): C 178.113 178.113 178.198 -0.085 RESID 81 (I): CA 64.520 64.520 64.552 -0.032 RESID 81 (I): CB 38.204 38.204 37.434 0.770 RESID 81 (I): H 7.514 7.514 7.873 -0.359 RESID 82 (E): N 117.252 117.252 120.029 -2.777 RESID 82 (E): HA 4.094 4.094 3.940 0.154 RESID 82 (E): C 179.558 179.558 178.162 1.396 RESID 82 (E): CA 58.580 58.580 59.703 -1.123 RESID 82 (E): CB 29.383 29.383 29.236 0.147 RESID 82 (E): H 7.401 7.401 7.931 -0.530 RESID 83 (E): N 119.340 119.340 118.821 0.519 RESID 83 (E): HA 3.898 3.898 4.079 -0.181 RESID 83 (E): C 178.740 178.740 178.803 -0.063 RESID 83 (E): CA 58.999 58.999 58.922 0.077 RESID 83 (E): CB 29.920 29.920 29.974 -0.053 RESID 83 (E): H 8.191 8.191 7.831 0.360 RESID 84 (D): N 118.449 118.449 116.086 2.363 RESID 84 (D): HA 4.274 4.274 4.396 -0.122 RESID 84 (D): C 175.597 175.597 176.657 -1.060 RESID 84 (D): CA 55.047 55.047 54.684 0.363 RESID 84 (D): CB 39.896 39.896 40.776 -0.880 RESID 84 (D): H 8.252 8.252 8.005 0.247 RESID 85 (K): N 116.410 116.410 114.503 1.907 RESID 85 (K): HA 3.173 3.173 3.382 -0.209 RESID 85 (K): C 176.856 176.856 175.086 1.770 RESID 85 (K): CA 55.973 55.973 56.236 -0.263 RESID 85 (K): CB 28.868 28.868 29.115 -0.247 RESID 85 (K): H 7.890 7.890 7.896 -0.006 RESID 86 (S): N 112.295 112.295 114.811 -2.516 RESID 86 (S): HA 3.139 3.139 3.323 -0.184 RESID 86 (S): C 175.805 175.805 173.024 2.781 RESID 86 (S): CA 53.637 53.637 58.153 -4.516 RESID 86 (S): CB 60.736 60.736 61.825 -1.089 RESID 86 (S): H 7.327 7.327 8.132 -0.805 RESID 87 (Y): N 120.962 120.962 126.032 -5.070 RESID 87 (Y): HA 4.305 4.305 4.358 -0.053 RESID 87 (Y): C 177.064 177.064 174.107 2.957 RESID 87 (Y): CA 57.223 57.223 56.580 0.643 RESID 87 (Y): CB 36.353 36.353 37.728 -1.375 RESID 87 (Y): H 6.933 6.933 7.431 -0.498 RESID 88 (W): N 118.597 118.597 120.303 -1.706 RESID 88 (W): HA 4.851 4.851 4.362 0.489 RESID 88 (W): C 175.456 175.456 175.209 0.247 RESID 88 (W): CA 56.236 56.236 54.214 2.022 RESID 88 (W): CB 25.727 25.727 29.126 -3.399 RESID 88 (W): H 6.552 6.552 8.018 -1.466 RESID 89 (N): N 118.067 118.067 120.620 -2.553 RESID 89 (N): HA 5.049 5.049 4.670 0.379 RESID 89 (N): C 173.773 173.773 174.773 -1.000 RESID 89 (N): CA 55.456 55.456 53.582 1.874 RESID 89 (N): CB 39.197 39.197 37.593 1.605 RESID 89 (N): H 7.864 7.864 8.300 -0.436 RESID 90 (Q): N 125.392 125.392 121.852 3.540 RESID 90 (Q): HA 5.497 5.497 5.110 0.387 RESID 90 (Q): C 176.491 176.491 175.920 0.571 RESID 90 (Q): CA 55.460 55.460 54.991 0.469 RESID 90 (Q): CB 31.227 31.227 29.187 2.040 RESID 90 (Q): H 7.904 7.904 8.240 -0.336 RESID 91 (V): N 114.434 114.434 118.927 -4.493 RESID 91 (V): HA 5.480 5.480 4.856 0.624 RESID 91 (V): C 174.248 174.248 173.057 1.191 RESID 91 (V): CA 59.006 59.006 59.780 -0.774 RESID 91 (V): CB 36.638 36.638 35.337 1.301 RESID 91 (V): H 9.585 9.585 9.002 0.583 RESID 92 (L): N 126.910 126.910 125.104 1.806 RESID 92 (L): HA 4.069 4.069 4.458 -0.389 RESID 92 (L): C 177.696 177.696 175.619 2.077 RESID 92 (L): CA 52.844 52.844 51.972 0.872 RESID 92 (L): CB 42.947 42.947 43.755 -0.808 RESID 92 (L): H 8.941 8.941 8.353 0.588 RESID 93 (L): N 125.673 125.673 127.765 -2.092 RESID 93 (L): HA 4.400 4.400 4.172 0.228 RESID 93 (L): C 177.291 177.291 176.193 1.098 RESID 93 (L): CA 54.951 54.951 55.425 -0.474 RESID 93 (L): CB 43.179 43.179 41.618 1.561 RESID 93 (L): H 8.038 8.038 8.820 -0.782 RESID 94 (Q): N 122.206 122.206 122.693 -0.487 RESID 94 (Q): HA 4.237 4.237 4.137 0.100 RESID 94 (Q): C 178.246 178.246 176.758 1.488 RESID 94 (Q): CA 55.775 55.775 56.034 -0.259 RESID 94 (Q): CB 29.255 29.255 29.347 -0.092 RESID 94 (Q): H 9.298 9.298 8.602 0.696 RESID 95 (K): N 122.668 122.668 120.653 2.015 RESID 95 (K): HA 3.966 3.966 4.027 -0.061 RESID 95 (K): C 178.787 178.787 177.711 1.076 RESID 95 (K): CA 60.072 60.072 58.535 1.537 RESID 95 (K): CB 32.465 32.465 31.777 0.688 RESID 95 (K): H 8.645 8.645 8.740 -0.095 RESID 96 (D): N 116.775 116.775 118.907 -2.132 RESID 96 (D): HA 4.580 4.580 4.538 0.042 RESID 96 (D): C 176.220 176.220 177.909 -1.689 RESID 96 (D): CA 56.346 56.346 56.441 -0.094 RESID 96 (D): CB 40.557 40.557 41.068 -0.511 RESID 96 (D): H 8.606 8.606 8.287 0.319 RESID 97 (D): N 118.213 118.213 120.677 -2.464 RESID 97 (D): HA 4.927 4.927 4.571 0.356 RESID 97 (D): C 176.954 176.954 178.351 -1.397 RESID 97 (D): CA 55.359 55.359 56.976 -1.617 RESID 97 (D): CB 42.324 42.324 40.691 1.633 RESID 97 (D): H 7.988 7.988 8.242 -0.254 RESID 98 (V): N 118.907 118.907 119.619 -0.712 RESID 98 (V): HA 3.416 3.416 3.509 -0.093 RESID 98 (V): C 176.470 176.470 177.800 -1.330 RESID 98 (V): CA 67.778 67.778 66.741 1.037 RESID 98 (V): CB 32.391 32.391 31.560 0.831 RESID 98 (V): H 7.098 7.098 8.526 -1.428 RESID 99 (K): N 117.909 117.909 119.269 -1.360 RESID 99 (K): HA 3.943 3.943 3.924 0.019 RESID 99 (K): C 178.762 178.762 178.557 0.205 RESID 99 (K): CA 60.145 60.145 60.013 0.132 RESID 99 (K): CB 32.012 32.012 32.028 -0.016 RESID 99 (K): H 8.304 8.304 7.616 0.688 RESID 100 (D): N 117.843 117.843 117.694 0.149 RESID 100 (D): HA 4.478 4.478 4.490 -0.012 RESID 100 (D): C 179.694 179.694 178.732 0.962 RESID 100 (D): CA 57.526 57.526 56.530 0.996 RESID 100 (D): CB 40.828 40.828 40.508 0.320 RESID 100 (D): H 8.024 8.024 7.826 0.198 RESID 101 (V): N 122.202 122.202 121.242 0.960 RESID 101 (V): HA 3.995 3.995 3.984 0.011 RESID 101 (V): C 178.533 178.533 178.124 0.409 RESID 101 (V): CA 67.002 67.002 65.968 1.034 RESID 101 (V): CB 32.037 32.037 31.612 0.425 RESID 101 (V): H 8.205 8.205 8.010 0.195 RESID 102 (L): N 118.798 118.798 119.585 -0.787 RESID 102 (L): HA 3.780 3.780 3.600 0.180 RESID 102 (L): C 180.254 180.254 178.889 1.365 RESID 102 (L): CA 58.941 58.941 58.144 0.797 RESID 102 (L): CB 40.439 40.439 41.312 -0.873 RESID 102 (L): H 8.422 8.422 8.034 0.388 RESID 103 (E): N 116.915 116.915 119.093 -2.178 RESID 103 (E): HA 4.135 4.135 3.883 0.252 RESID 103 (E): C 180.910 180.910 179.226 1.684 RESID 103 (E): CA 59.403 59.403 59.450 -0.047 RESID 103 (E): CB 29.731 29.731 29.259 0.472 RESID 103 (E): H 8.262 8.262 7.801 0.461 RESID 104 (S): N 117.866 117.866 115.026 2.840 RESID 104 (S): HA 4.216 4.216 4.216 0.000 RESID 104 (S): C 175.455 175.455 176.576 -1.121 RESID 104 (S): CA 62.019 62.019 60.413 1.606 RESID 104 (S): CB 62.891 62.891 62.924 -0.033 RESID 104 (S): H 8.544 8.544 7.716 0.828 RESID 105 (Y): N 117.278 117.278 119.155 -1.877 RESID 105 (Y): HA 4.272 4.272 4.453 -0.181 RESID 105 (Y): C 174.750 174.750 174.943 -0.193 RESID 105 (Y): CA 59.859 59.859 59.322 0.537 RESID 105 (Y): CB 39.711 39.711 38.162 1.549 RESID 105 (Y): H 7.691 7.691 7.818 -0.127 RESID 106 (C): N 116.897 116.897 116.462 0.435 RESID 106 (C): HA 3.895 3.895 4.071 -0.176 RESID 106 (C): C 174.056 174.056 173.826 0.230 RESID 106 (C): CA 59.610 59.610 60.032 -0.422 RESID 106 (C): CB 25.032 25.032 24.992 0.040 RESID 106 (C): H 7.862 7.862 8.126 -0.264 RESID 107 (I): N 118.885 118.885 121.262 -2.377 RESID 107 (I): HA 3.339 3.339 3.513 -0.174 RESID 107 (I): C 176.793 176.793 175.561 1.232 RESID 107 (I): CA 62.745 62.745 61.822 0.923 RESID 107 (I): CB 38.079 38.079 37.091 0.988 RESID 107 (I): H 7.707 7.707 7.753 -0.046 RESID 108 (V): N 123.983 123.983 126.874 -2.891 RESID 108 (V): HA 4.274 4.274 4.193 0.081 RESID 108 (V): C 175.476 175.476 175.268 0.208 RESID 108 (V): CA 61.624 61.624 61.560 0.063 RESID 108 (V): CB 33.008 33.008 32.756 0.252 RESID 108 (V): H 8.656 8.656 8.226 0.430 RESID 109 (G): N 110.120 110.120 107.405 2.715 RESID 109 (G): C 169.982 169.982 172.443 -2.461 RESID 109 (G): CA 44.603 44.603 45.308 -0.705 RESID 109 (G): H 7.500 7.500 7.325 0.175 RESID 110 (F): N 115.276 115.276 119.365 -4.089 RESID 110 (F): HA 4.774 4.774 5.186 -0.412 RESID 110 (F): C 174.361 174.361 173.700 0.661 RESID 110 (F): CA 55.687 55.687 55.246 0.441 RESID 110 (F): CB 41.951 41.951 42.522 -0.571 RESID 110 (F): H 8.203 8.203 8.580 -0.377 RESID 111 (P): HA 5.359 5.359 5.279 0.080 RESID 111 (P): C 175.691 175.691 175.930 -0.239 RESID 111 (P): CA 63.157 63.157 62.643 0.514 RESID 111 (P): CB 35.304 35.304 32.928 2.376 RESID 112 (H): N 123.708 123.708 125.136 -1.428 RESID 112 (H): HA 4.963 4.963 5.172 -0.209 RESID 112 (H): C 173.649 173.649 174.649 -1.000 RESID 112 (H): CA 57.074 57.074 55.165 1.909 RESID 112 (H): CB 32.197 32.197 29.358 2.839 RESID 112 (H): H 8.952 8.952 8.526 0.426 RESID 113 (I): N 128.596 128.596 129.394 -0.798 RESID 113 (I): HA 5.697 5.697 5.108 0.589 RESID 113 (I): C 176.130 176.130 174.501 1.629 RESID 113 (I): CA 60.995 60.995 60.111 0.884 RESID 113 (I): CB 38.055 38.055 39.013 -0.958 RESID 113 (I): H 8.808 8.808 8.060 0.748 RESID 114 (I): N 119.668 119.668 122.052 -2.384 RESID 114 (I): HA 4.973 4.973 4.720 0.253 RESID 114 (I): C 173.186 173.186 173.689 -0.503 RESID 114 (I): CA 58.730 58.730 58.745 -0.015 RESID 114 (I): CB 42.540 42.540 41.255 1.284 RESID 114 (I): H 8.721 8.721 8.861 -0.140 RESID 115 (L): N 122.770 122.770 125.696 -2.926 RESID 115 (L): HA 5.275 5.275 4.750 0.525 RESID 115 (L): C 173.601 173.601 175.089 -1.488 RESID 115 (L): CA 53.782 53.782 53.976 -0.194 RESID 115 (L): CB 46.134 46.134 43.196 2.938 RESID 115 (L): H 8.665 8.665 8.769 -0.104 RESID 116 (V): N 130.411 130.411 127.577 2.834 RESID 116 (V): HA 4.858 4.858 4.752 0.106 RESID 116 (V): C 174.565 174.565 175.194 -0.629 RESID 116 (V): CA 60.804 60.804 60.819 -0.015 RESID 116 (V): CB 33.915 33.915 33.980 -0.065 RESID 116 (V): H 9.472 9.472 9.232 0.240 RESID 117 (D): N 127.896 127.896 127.323 0.573 RESID 117 (D): HA 4.392 4.392 4.714 -0.322 RESID 117 (D): C 176.567 176.567 175.662 0.905 RESID 117 (D): CA 52.600 52.600 53.337 -0.737 RESID 117 (D): CB 40.584 40.584 40.871 -0.287 RESID 117 (D): H 9.429 9.429 8.981 0.448 RESID 118 (P): HA 4.194 4.194 4.373 -0.179 RESID 118 (P): C 177.534 177.534 177.985 -0.451 RESID 118 (P): CA 65.165 65.165 65.286 -0.121 RESID 118 (P): CB 32.813 32.813 31.654 1.159 RESID 119 (E): N 114.015 114.015 115.431 -1.416 RESID 119 (E): HA 4.339 4.339 4.300 0.039 RESID 119 (E): C 176.722 176.722 176.982 -0.260 RESID 119 (E): CA 55.639 55.639 55.956 -0.317 RESID 119 (E): CB 30.577 30.577 30.055 0.522 RESID 119 (E): H 7.733 7.733 8.695 -0.962 RESID 120 (G): N 108.218 108.218 108.609 -0.391 RESID 120 (G): C 174.110 174.110 173.437 0.673 RESID 120 (G): CA 45.396 45.396 45.500 -0.104 RESID 120 (G): H 8.588 8.588 8.294 0.294 RESID 121 (K): N 121.778 121.778 119.927 1.851 RESID 121 (K): HA 4.859 4.859 5.034 -0.175 RESID 121 (K): C 176.458 176.458 175.842 0.616 RESID 121 (K): CA 54.962 54.962 54.409 0.553 RESID 121 (K): CB 33.452 33.452 35.483 -2.031 RESID 121 (K): H 8.600 8.600 8.810 -0.210 RESID 122 (I): N 122.058 122.058 125.525 -3.467 RESID 122 (I): HA 4.272 4.272 4.187 0.085 RESID 122 (I): C 177.084 177.084 176.354 0.730 RESID 122 (I): CA 62.819 62.819 63.087 -0.268 RESID 122 (I): CB 38.648 38.648 37.316 1.331 RESID 122 (I): H 9.006 9.006 9.093 -0.087 RESID 123 (V): N 120.561 120.561 129.104 -8.543 RESID 123 (V): HA 4.755 4.755 4.099 0.656 RESID 123 (V): C 175.584 175.584 175.494 0.090 RESID 123 (V): CA 61.151 61.151 63.317 -2.166 RESID 123 (V): CB 33.401 33.401 32.463 0.938 RESID 123 (V): H 9.054 9.054 9.157 -0.103 RESID 124 (A): N 121.102 121.102 119.933 1.169 RESID 124 (A): HA 4.657 4.657 4.699 -0.042 RESID 124 (A): C 174.832 174.832 174.640 0.192 RESID 124 (A): CA 52.460 52.460 51.322 1.138 RESID 124 (A): CB 22.830 22.830 21.527 1.303 RESID 124 (A): H 7.793 7.793 7.649 0.144 RESID 125 (K): N 117.637 117.637 117.970 -0.333 RESID 125 (K): HA 5.033 5.033 4.491 0.542 RESID 125 (K): C 173.417 173.417 175.470 -2.053 RESID 125 (K): CA 55.141 55.141 55.494 -0.353 RESID 125 (K): CB 36.651 36.651 35.233 1.418 RESID 125 (K): H 8.872 8.872 8.289 0.583 RESID 126 (E): N 115.236 115.236 116.393 -1.157 RESID 126 (E): HA 3.998 3.998 3.950 0.048 RESID 126 (E): C 175.998 175.998 175.741 0.257 RESID 126 (E): CA 56.962 56.962 57.385 -0.423 RESID 126 (E): CB 26.435 26.435 27.353 -0.918 RESID 126 (E): H 7.941 7.941 8.500 -0.559 RESID 127 (L): N 118.584 118.584 118.970 -0.386 RESID 127 (L): HA 4.382 4.382 4.306 0.076 RESID 127 (L): C 176.766 176.766 177.237 -0.471 RESID 127 (L): CA 54.609 54.609 55.561 -0.952 RESID 127 (L): CB 43.963 43.963 42.141 1.822 RESID 127 (L): H 7.300 7.300 7.556 -0.256 RESID 128 (R): N 118.625 118.625 122.086 -3.461 RESID 128 (R): HA 4.475 4.475 4.594 -0.119 RESID 128 (R): C 177.113 177.113 177.657 -0.544 RESID 128 (R): CA 53.390 53.390 53.929 -0.539 RESID 128 (R): CB 34.612 34.612 32.383 2.229 RESID 128 (R): H 7.929 7.929 8.630 -0.701 RESID 129 (G): N 114.010 114.010 110.662 3.348 RESID 129 (G): C 175.931 175.931 175.079 0.852 RESID 129 (G): CA 45.461 45.461 47.637 -2.176 RESID 129 (G): H 10.649 10.649 9.397 1.252 RESID 130 (D): N 123.975 123.975 120.013 3.962 RESID 130 (D): HA 4.532 4.532 4.112 0.420 RESID 130 (D): C 177.507 177.507 177.621 -0.114 RESID 130 (D): CA 57.372 57.372 56.535 0.837 RESID 130 (D): CB 40.903 40.903 39.597 1.306 RESID 130 (D): H 8.540 8.540 8.034 0.506 RESID 131 (D): N 116.806 116.806 121.838 -5.032 RESID 131 (D): HA 4.570 4.570 4.271 0.298 RESID 131 (D): C 179.038 179.038 178.235 0.803 RESID 131 (D): CA 56.983 56.983 57.209 -0.226 RESID 131 (D): CB 40.934 40.934 40.758 0.176 RESID 131 (D): H 7.907 7.907 8.146 -0.239 RESID 132 (L): N 123.869 123.869 118.047 5.822 RESID 132 (L): HA 3.791 3.791 4.120 -0.329 RESID 132 (L): C 176.343 176.343 178.389 -2.046 RESID 132 (L): CA 59.784 59.784 58.350 1.434 RESID 132 (L): CB 41.768 41.768 40.784 0.984 RESID 132 (L): H 7.542 7.542 8.479 -0.937 RESID 133 (Y): N 120.042 120.042 120.779 -0.737 RESID 133 (Y): HA 3.996 3.996 3.994 0.002 RESID 133 (Y): C 177.426 177.426 177.240 0.186 RESID 133 (Y): CA 62.133 62.133 62.694 -0.561 RESID 133 (Y): CB 38.576 38.576 38.641 -0.065 RESID 133 (Y): H 7.384 7.384 7.483 -0.099 RESID 134 (N): N 114.936 114.936 116.946 -2.010 RESID 134 (N): HA 4.403 4.403 4.263 0.140 RESID 134 (N): C 178.703 178.703 178.122 0.581 RESID 134 (N): CA 55.809 55.809 56.364 -0.555 RESID 134 (N): CB 38.208 38.208 37.924 0.284 RESID 134 (N): H 8.399 8.399 8.876 -0.477 RESID 135 (T): N 117.387 117.387 117.626 -0.239 RESID 135 (T): HA 3.920 3.920 3.873 0.047 RESID 135 (T): C 175.323 175.323 176.518 -1.195 RESID 135 (T): CA 67.402 67.402 66.577 0.825 RESID 135 (T): CB 68.111 68.111 68.765 -0.654 RESID 135 (T): H 8.265 8.265 8.146 0.119 RESID 136 (V): N 121.207 121.207 121.770 -0.563 RESID 136 (V): HA 3.015 3.015 3.347 -0.332 RESID 136 (V): C 176.457 176.457 176.777 -0.320 RESID 136 (V): CA 68.272 68.272 66.783 1.489 RESID 136 (V): CB 30.941 30.941 31.040 -0.099 RESID 136 (V): H 7.595 7.595 8.240 -0.645 RESID 137 (E): N 118.266 118.266 119.286 -1.020 RESID 137 (E): HA 2.682 2.682 3.440 -0.758 RESID 137 (E): C 177.482 177.482 178.077 -0.595 RESID 137 (E): CA 59.930 59.930 59.473 0.457 RESID 137 (E): CB 29.782 29.782 29.066 0.716 RESID 137 (E): H 8.114 8.114 8.169 -0.055 RESID 138 (K): N 116.431 116.431 118.942 -2.511 RESID 138 (K): HA 3.768 3.768 3.822 -0.054 RESID 138 (K): C 179.193 179.193 178.907 0.286 RESID 138 (K): CA 59.040 59.040 59.090 -0.050 RESID 138 (K): CB 32.158 32.158 31.892 0.266 RESID 138 (K): H 7.133 7.133 7.395 -0.262 RESID 139 (F): N 116.336 116.336 117.316 -0.980 RESID 139 (F): HA 4.010 4.010 4.204 -0.194 RESID 139 (F): C 177.855 177.855 177.723 0.132 RESID 139 (F): CA 62.384 62.384 60.948 1.436 RESID 139 (F): CB 39.352 39.352 38.999 0.353 RESID 139 (F): H 7.338 7.338 7.254 0.084 RESID 140 (V): N 116.491 116.491 116.374 0.117 RESID 140 (V): HA 3.524 3.524 3.601 -0.077 RESID 140 (V): C 177.747 177.747 177.532 0.215 RESID 140 (V): CA 65.242 65.242 65.122 0.120 RESID 140 (V): CB 31.390 31.390 31.544 -0.154 RESID 140 (V): H 8.332 8.332 8.117 0.215 RESID 141 (N): N 116.956 116.956 117.102 -0.146 RESID 141 (N): HA 4.826 4.826 4.059 0.767 RESID 141 (N): C 176.997 176.997 175.538 1.459 RESID 141 (N): CA 53.677 53.677 52.594 1.083 RESID 141 (N): CB 38.448 38.448 39.585 -1.137 RESID 141 (N): H 7.862 7.862 7.305 0.557 RESID 142 (G): N 107.938 107.938 107.404 0.534 RESID 142 (G): C 174.336 174.336 173.520 0.816 RESID 142 (G): CA 45.985 45.985 44.732 1.253 RESID 142 (G): H 7.466 7.466 7.946 -0.480 RESID 143 (A): N 123.441 123.441 123.068 0.373 RESID 143 (A): HA 4.341 4.341 4.464 -0.123 RESID 143 (A): C 178.212 178.212 177.573 0.639 RESID 143 (A): CA 52.826 52.826 52.237 0.589 RESID 143 (A): CB 19.244 19.244 19.242 0.002 RESID 143 (A): H 7.950 7.950 8.702 -0.752 RESID 144 (K): N 120.149 120.149 120.308 -0.159 RESID 144 (K): HA 4.295 4.295 4.133 0.162 RESID 144 (K): C 176.945 176.945 176.327 0.618 RESID 144 (K): CA 56.519 56.519 56.138 0.381 RESID 144 (K): CB 33.030 33.030 32.808 0.222 RESID 144 (K): H 8.187 8.187 7.895 0.292 RESID 145 (E): N 120.992 120.992 126.282 -5.290 RESID 145 (E): HA 4.295 4.295 4.252 0.043 RESID 145 (E): C 177.116 177.116 177.508 -0.392 RESID 145 (E): CA 56.903 56.903 58.007 -1.104 RESID 145 (E): CB 30.242 30.242 29.977 0.265 RESID 145 (E): H 8.363 8.363 8.528 -0.165 RESID 146 (G): N 109.467 109.467 114.245 -4.778 RESID 146 (G): C 174.108 174.108 174.917 -0.809 RESID 146 (G): CA 45.401 45.401 45.331 0.070 RESID 146 (G): H 8.371 8.371 8.719 -0.348 RESID 151 (H): HA 4.609 4.609 4.812 -0.203 RESID 151 (H): C 174.258 174.258 173.576 0.682 RESID 151 (H): CA 56.165 56.165 55.054 1.111 RESID 151 (H): CB 30.833 30.833 30.566 0.267 N HA C CA CB H RESID 3 (L): ----- 0.082 -0.414 -0.009 2.727 ----- RESID 4 (A): -4.379 -0.146 2.963 -1.474 -0.513 0.087 RESID 5 (T): ----- -1.002 0.203 3.717 -2.817 ----- RESID 6 (G): 0.325 ----- -0.299 -0.595 ----- 0.369 RESID 7 (S): -2.731 0.053 -1.006 0.079 0.705 -0.167 RESID 8 (V): -2.885 -0.221 1.095 1.925 -0.624 0.091 RESID 9 (A): 0.854 -0.336 0.306 1.395 -0.688 -0.384 RESID 10 (P): ----- -0.020 -0.675 0.250 -0.096 ----- RESID 11 (A): 1.199 -0.273 0.084 2.060 -0.236 -0.033 RESID 12 (I): -7.741 0.066 -0.619 0.771 5.148 -0.907 RESID 13 (T): -1.696 -0.207 -1.329 0.759 2.451 -0.322 RESID 14 (G): -0.878 ----- -2.204 1.573 ----- -1.098 RESID 15 (I): -2.543 0.024 0.024 -2.336 -0.296 -0.908 RESID 16 (D): -0.744 0.838 1.644 -0.459 -0.345 0.598 RESID 17 (L): -1.613 0.093 -0.711 0.416 1.307 -0.708 RESID 18 (K): -0.603 0.285 -0.793 -2.456 -0.414 -0.785 RESID 19 (G): 1.659 ----- 0.772 0.979 ----- -0.498 RESID 20 (N): 1.179 -0.189 -0.088 0.233 -1.614 -0.429 RESID 21 (S): 0.173 0.243 0.780 0.372 0.302 0.131 RESID 22 (V): 1.094 0.121 1.236 0.844 1.901 0.001 RESID 23 (S): 8.271 0.199 -1.532 0.916 0.261 -0.102 RESID 24 (L): 2.395 -0.529 2.192 0.788 -0.046 -0.346 RESID 25 (N): 0.211 -0.193 -0.196 -0.225 1.180 -0.173 RESID 26 (D): -0.803 -0.129 0.671 -0.064 -1.220 -0.215 RESID 27 (F): 0.988 -0.143 -1.191 -0.081 0.099 0.109 RESID 28 (K): 0.383 0.318 0.304 0.643 -0.512 -0.391 RESID 29 (G): 5.207 ----- 0.715 -0.494 ----- 0.335 RESID 30 (K): 3.345 0.016 1.307 0.743 -1.215 0.823 RESID 31 (Y): -3.704 -0.090 0.125 1.398 2.787 -0.825 RESID 32 (V): -3.523 -0.209 0.682 -0.889 2.861 0.070 RESID 33 (L): 0.226 0.247 -1.782 -0.798 2.194 -0.522 RESID 34 (V): 2.773 0.751 -0.258 -0.603 0.171 0.134 RESID 35 (D): -5.158 0.402 -0.132 -0.943 -2.375 -0.857 RESID 36 (F): 0.607 0.351 0.163 0.616 -0.488 0.783 RESID 37 (W): -1.076 0.470 -0.979 -0.205 -0.165 -0.024 RESID 38 (F): -2.941 -0.548 2.278 0.505 -0.451 -1.201 RESID 39 (A): 3.387 -0.030 0.535 1.501 0.768 1.094 RESID 40 (G): -3.310 ----- -1.203 -0.824 ----- 0.262 RESID 41 (C): 3.276 0.400 1.987 -0.852 1.007 0.272 RESID 42 (S): ----- -0.199 ----- 2.034 -0.395 ----- RESID 43 (W): 7.858 0.104 2.415 1.100 0.585 ----- RESID 44 (C): 6.715 0.026 1.692 3.489 1.869 1.297 RESID 45 (R): 0.483 -0.130 3.621 -0.861 -2.315 -0.293 RESID 46 (K): 1.809 -0.048 -0.284 0.858 0.186 0.438 RESID 47 (E): -3.755 0.187 0.438 -1.313 0.050 -0.583 RESID 48 (T): -1.521 -0.228 -2.101 0.729 0.485 0.272 RESID 49 (P): ----- 0.140 1.099 0.025 0.010 ----- RESID 50 (Y): 0.214 -0.028 0.921 -0.660 0.386 -0.258 RESID 51 (L): 3.934 -0.110 -1.003 0.780 1.467 -0.106 RESID 52 (L): 0.018 -0.014 0.442 0.049 0.900 0.339 RESID 53 (K): -0.372 0.141 0.810 -0.153 0.989 -0.290 RESID 54 (T): 0.154 -0.404 -1.511 0.673 -0.495 -0.558 RESID 55 (Y): -0.769 -0.054 -0.632 0.738 0.734 0.342 RESID 56 (N): -3.847 0.007 -0.021 -0.253 -0.208 0.297 RESID 57 (A): -2.568 0.187 2.416 -0.467 0.732 -0.575 RESID 58 (F): -2.000 0.134 0.022 1.091 1.240 -0.293 RESID 59 (K): -0.844 0.516 0.222 -0.151 -1.150 0.597 RESID 60 (D): 3.279 0.346 0.274 -0.026 0.786 0.210 RESID 61 (K): 1.475 0.009 -0.277 -0.360 0.652 0.537 RESID 62 (G): ----- ----- 0.194 1.551 ----- ----- RESID 63 (F): 0.552 0.280 0.552 -0.574 -0.372 -0.410 RESID 64 (T): 2.488 -0.550 -1.695 -0.029 -2.233 -0.882 RESID 65 (I): -6.388 0.182 -0.701 -0.935 -0.104 -1.243 RESID 66 (Y): 2.386 0.348 -0.583 -0.415 2.121 -0.210 RESID 67 (G): -1.540 ----- -0.487 0.531 ----- 0.301 RESID 68 (V): -0.888 -0.268 -0.678 0.193 1.396 0.018 RESID 69 (S): -2.973 0.432 2.061 -1.170 -1.459 -0.880 RESID 70 (T): -6.333 -0.063 1.262 0.441 -1.552 -0.260 RESID 71 (D): 1.743 -0.288 -1.093 1.805 0.291 1.377 RESID 72 (R): -0.303 0.289 -0.522 -2.465 0.627 -0.451 RESID 73 (R): 1.019 0.214 -0.312 -0.851 -0.998 0.511 RESID 74 (E): 5.711 -0.198 -0.333 -0.087 0.283 0.210 RESID 75 (E): -1.740 0.010 0.490 0.065 0.508 0.878 RESID 76 (D): -0.977 -0.043 -0.197 -0.208 0.257 -1.357 RESID 77 (W): 0.536 -0.082 -1.877 -0.050 -0.579 -0.827 RESID 78 (K): -2.801 -0.290 0.229 1.133 0.930 0.064 RESID 79 (K): -1.138 -0.036 -0.375 0.379 0.056 -0.260 RESID 80 (A): -1.803 -0.159 -1.044 0.048 0.245 -0.708 RESID 81 (I): -0.450 -0.421 -0.085 -0.032 0.770 -0.359 RESID 82 (E): -2.777 0.154 1.396 -1.123 0.147 -0.530 RESID 83 (E): 0.519 -0.181 -0.063 0.077 -0.053 0.360 RESID 84 (D): 2.363 -0.122 -1.060 0.363 -0.880 0.247 RESID 85 (K): 1.907 -0.209 1.770 -0.263 -0.247 -0.006 RESID 86 (S): -2.516 -0.184 2.781 -4.516 -1.089 -0.805 RESID 87 (Y): -5.070 -0.053 2.957 0.643 -1.375 -0.498 RESID 88 (W): -1.706 0.489 0.247 2.022 -3.399 -1.466 RESID 89 (N): -2.553 0.379 -1.000 1.874 1.605 -0.436 RESID 90 (Q): 3.540 0.387 0.571 0.469 2.040 -0.336 RESID 91 (V): -4.493 0.624 1.191 -0.774 1.301 0.583 RESID 92 (L): 1.806 -0.389 2.077 0.872 -0.808 0.588 RESID 93 (L): -2.092 0.228 1.098 -0.474 1.561 -0.782 RESID 94 (Q): -0.487 0.100 1.488 -0.259 -0.092 0.696 RESID 95 (K): 2.015 -0.061 1.076 1.537 0.688 -0.095 RESID 96 (D): -2.132 0.042 -1.689 -0.094 -0.511 0.319 RESID 97 (D): -2.464 0.356 -1.397 -1.617 1.633 -0.254 RESID 98 (V): -0.712 -0.093 -1.330 1.037 0.831 -1.428 RESID 99 (K): -1.360 0.019 0.205 0.132 -0.016 0.688 RESID 100 (D): 0.149 -0.012 0.962 0.996 0.320 0.198 RESID 101 (V): 0.960 0.011 0.409 1.034 0.425 0.195 RESID 102 (L): -0.787 0.180 1.365 0.797 -0.873 0.388 RESID 103 (E): -2.178 0.252 1.684 -0.047 0.472 0.461 RESID 104 (S): 2.840 0.000 -1.121 1.606 -0.033 0.828 RESID 105 (Y): -1.877 -0.181 -0.193 0.537 1.549 -0.127 RESID 106 (C): 0.435 -0.176 0.230 -0.422 0.040 -0.264 RESID 107 (I): -2.377 -0.174 1.232 0.923 0.988 -0.046 RESID 108 (V): -2.891 0.081 0.208 0.063 0.252 0.430 RESID 109 (G): 2.715 ----- -2.461 -0.705 ----- 0.175 RESID 110 (F): -4.089 -0.412 0.661 0.441 -0.571 -0.377 RESID 111 (P): ----- 0.080 -0.239 0.514 2.376 ----- RESID 112 (H): -1.428 -0.209 -1.000 1.909 2.839 0.426 RESID 113 (I): -0.798 0.589 1.629 0.884 -0.958 0.748 RESID 114 (I): -2.384 0.253 -0.503 -0.015 1.284 -0.140 RESID 115 (L): -2.926 0.525 -1.488 -0.194 2.938 -0.104 RESID 116 (V): 2.834 0.106 -0.629 -0.015 -0.065 0.240 RESID 117 (D): 0.573 -0.322 0.905 -0.737 -0.287 0.448 RESID 118 (P): ----- -0.179 -0.451 -0.121 1.159 ----- RESID 119 (E): -1.416 0.039 -0.260 -0.317 0.522 -0.962 RESID 120 (G): -0.391 ----- 0.673 -0.104 ----- 0.294 RESID 121 (K): 1.851 -0.175 0.616 0.553 -2.031 -0.210 RESID 122 (I): -3.467 0.085 0.730 -0.268 1.331 -0.087 RESID 123 (V): -8.543 0.656 0.090 -2.166 0.938 -0.103 RESID 124 (A): 1.169 -0.042 0.192 1.138 1.303 0.144 RESID 125 (K): -0.333 0.542 -2.053 -0.353 1.418 0.583 RESID 126 (E): -1.157 0.048 0.257 -0.423 -0.918 -0.559 RESID 127 (L): -0.386 0.076 -0.471 -0.952 1.822 -0.256 RESID 128 (R): -3.461 -0.119 -0.544 -0.539 2.229 -0.701 RESID 129 (G): 3.348 ----- 0.852 -2.176 ----- 1.252 RESID 130 (D): 3.962 0.420 -0.114 0.837 1.306 0.506 RESID 131 (D): -5.032 0.298 0.803 -0.226 0.176 -0.239 RESID 132 (L): 5.822 -0.329 -2.046 1.434 0.984 -0.937 RESID 133 (Y): -0.737 0.002 0.186 -0.561 -0.065 -0.099 RESID 134 (N): -2.010 0.140 0.581 -0.555 0.284 -0.477 RESID 135 (T): -0.239 0.047 -1.195 0.825 -0.654 0.119 RESID 136 (V): -0.563 -0.332 -0.320 1.489 -0.099 -0.645 RESID 137 (E): -1.020 -0.758 -0.595 0.457 0.716 -0.055 RESID 138 (K): -2.511 -0.054 0.286 -0.050 0.266 -0.262 RESID 139 (F): -0.980 -0.194 0.132 1.436 0.353 0.084 RESID 140 (V): 0.117 -0.077 0.215 0.120 -0.154 0.215 RESID 141 (N): -0.146 0.767 1.459 1.083 -1.137 0.557 RESID 142 (G): 0.534 ----- 0.816 1.253 ----- -0.480 RESID 143 (A): 0.373 -0.123 0.639 0.589 0.002 -0.752 RESID 144 (K): -0.159 0.162 0.618 0.381 0.222 0.292 RESID 145 (E): -5.290 0.043 -0.392 -1.104 0.265 -0.165 RESID 146 (G): -4.778 ----- -0.809 0.070 ----- -0.348 RESID 151 (H): ----- -0.203 0.682 1.111 0.267 ----- DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 136 Average Difference: 0.473 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 158 Average Difference: -0.040 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 144 Average Difference: -0.143 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 146 Average Difference: -0.172 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 134 Average Difference: -0.319 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 135 Average Difference: 0.088 +/- 0.564 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.567 -0.575 RESID 2 (S): CA 57.555 57.555 58.160 -0.605 RESID 2 (S): CB 64.977 64.977 63.497 1.480 RESID 3 (L): HA 4.439 4.439 4.527 -0.088 RESID 3 (L): C 176.631 176.631 175.208 1.423 RESID 3 (L): CA 54.564 54.564 53.999 0.565 RESID 3 (L): CB 42.724 42.724 44.074 -1.350 RESID 4 (A): N 125.483 125.483 122.441 3.042 RESID 4 (A): HA 4.379 4.379 4.684 -0.305 RESID 4 (A): C 179.642 179.642 176.428 3.214 RESID 4 (A): CA 51.735 51.735 52.105 -0.370 RESID 4 (A): CB 19.752 19.752 21.188 -1.436 RESID 4 (A): H 8.483 8.483 8.203 0.280 RESID 5 (T): HA 3.845 3.845 5.041 -1.196 RESID 5 (T): C 175.487 175.487 175.326 0.161 RESID 5 (T): CA 64.531 64.531 61.462 3.068 RESID 5 (T): CB 68.108 68.108 70.623 -2.514 RESID 6 (G): N 114.298 114.298 116.146 -1.848 RESID 6 (G): C 174.324 174.324 174.383 -0.059 RESID 6 (G): CA 44.835 44.835 45.562 -0.727 RESID 6 (G): H 9.511 9.511 8.922 0.589 RESID 7 (S): N 115.270 115.270 117.878 -2.608 RESID 7 (S): HA 4.500 4.500 4.543 -0.043 RESID 7 (S): C 173.315 173.315 174.225 -0.910 RESID 7 (S): CA 58.915 58.915 58.361 0.554 RESID 7 (S): CB 64.308 64.308 63.739 0.569 RESID 7 (S): H 7.736 7.736 7.793 -0.057 RESID 8 (V): N 123.708 123.708 126.421 -2.713 RESID 8 (V): HA 3.832 3.832 3.998 -0.166 RESID 8 (V): C 176.673 176.673 175.917 0.756 RESID 8 (V): CA 63.673 63.673 63.381 0.292 RESID 8 (V): CB 32.222 32.222 31.921 0.301 RESID 8 (V): H 8.632 8.632 8.712 -0.080 RESID 9 (A): N 133.040 133.040 131.517 1.523 RESID 9 (A): HA 4.263 4.263 4.709 -0.446 RESID 9 (A): C 175.404 175.404 175.378 0.026 RESID 9 (A): CA 50.955 50.955 49.522 1.433 RESID 9 (A): CB 18.030 18.030 18.814 -0.784 RESID 9 (A): H 8.448 8.448 8.867 -0.419 RESID 10 (P): HA 4.331 4.331 4.396 -0.065 RESID 10 (P): C 175.071 175.071 175.903 -0.832 RESID 10 (P): CA 62.641 62.641 62.277 0.364 RESID 10 (P): CB 32.324 32.324 32.320 0.004 RESID 11 (A): N 124.172 124.172 123.384 0.788 RESID 11 (A): HA 4.244 4.244 4.545 -0.301 RESID 11 (A): C 177.688 177.688 177.684 0.004 RESID 11 (A): CA 53.621 53.621 51.392 2.229 RESID 11 (A): CB 19.327 19.327 19.453 -0.126 RESID 11 (A): H 8.221 8.221 8.290 -0.069 RESID 12 (I): N 117.815 117.815 125.940 -8.125 RESID 12 (I): HA 4.328 4.328 4.172 0.156 RESID 12 (I): C 175.013 175.013 176.062 -1.049 RESID 12 (I): CA 62.166 62.166 61.769 0.397 RESID 12 (I): CB 44.290 44.290 38.976 5.314 RESID 12 (I): H 7.693 7.693 8.577 -0.884 RESID 13 (T): N 121.186 121.186 122.791 -1.605 RESID 13 (T): HA 4.840 4.840 4.994 -0.154 RESID 13 (T): C 172.625 172.625 173.826 -1.201 RESID 13 (T): CA 62.297 62.297 61.565 0.732 RESID 13 (T): CB 71.585 71.585 69.176 2.409 RESID 13 (T): H 8.363 8.363 9.317 -0.954 RESID 14 (G): N 110.785 110.785 112.572 -1.787 RESID 14 (G): C 170.040 170.040 171.814 -1.774 RESID 14 (G): CA 44.390 44.390 43.102 1.288 RESID 14 (G): H 7.993 7.993 9.330 -1.337 RESID 15 (I): N 119.088 119.088 120.610 -1.522 RESID 15 (I): HA 5.125 5.125 5.117 0.008 RESID 15 (I): C 176.359 176.359 175.755 0.604 RESID 15 (I): CA 58.614 58.614 60.137 -1.523 RESID 15 (I): CB 38.639 38.639 39.752 -1.113 RESID 15 (I): H 7.973 7.973 8.418 -0.445 RESID 16 (D): N 126.633 126.633 127.241 -0.608 RESID 16 (D): HA 5.849 5.849 5.225 0.624 RESID 16 (D): C 179.190 179.190 177.721 1.469 RESID 16 (D): CA 52.880 52.880 52.873 0.007 RESID 16 (D): CB 42.275 42.275 42.727 -0.452 RESID 16 (D): H 9.335 9.335 8.771 0.564 RESID 17 (L): N 116.648 116.648 118.822 -2.174 RESID 17 (L): HA 4.174 4.174 4.116 0.058 RESID 17 (L): C 178.432 178.432 179.157 -0.725 RESID 17 (L): CA 57.981 57.981 57.583 0.398 RESID 17 (L): CB 42.986 42.986 41.847 1.139 RESID 17 (L): H 8.071 8.071 8.810 -0.739 RESID 18 (K): N 117.401 117.401 118.386 -0.985 RESID 18 (K): HA 4.509 4.509 4.175 0.334 RESID 18 (K): C 176.793 176.793 177.400 -0.607 RESID 18 (K): CA 55.435 55.435 57.901 -2.466 RESID 18 (K): CB 33.063 33.063 32.967 0.097 RESID 18 (K): H 8.207 8.207 8.705 -0.498 RESID 19 (G): N 108.061 108.061 106.705 1.356 RESID 19 (G): C 174.649 174.649 173.951 0.698 RESID 19 (G): CA 45.597 45.597 44.546 1.051 RESID 19 (G): H 8.099 8.099 8.039 0.060 RESID 20 (N): N 121.012 121.012 120.110 0.902 RESID 20 (N): HA 4.905 4.905 4.962 -0.057 RESID 20 (N): C 174.827 174.827 174.671 0.156 RESID 20 (N): CA 52.467 52.467 52.585 -0.118 RESID 20 (N): CB 39.676 39.676 40.767 -1.091 RESID 20 (N): H 8.945 8.945 9.213 -0.268 RESID 21 (S): N 117.285 117.285 118.491 -1.206 RESID 21 (S): HA 5.000 5.000 4.931 0.069 RESID 21 (S): C 174.911 174.911 174.245 0.666 RESID 21 (S): CA 58.730 58.730 58.161 0.569 RESID 21 (S): CB 63.162 63.162 63.119 0.043 RESID 21 (S): H 8.740 8.740 8.696 0.044 RESID 22 (V): N 128.665 128.665 126.374 2.291 RESID 22 (V): HA 4.380 4.380 4.480 -0.100 RESID 22 (V): C 176.276 176.276 173.942 2.334 RESID 22 (V): CA 62.953 62.953 60.091 2.862 RESID 22 (V): CB 35.582 35.582 35.855 -0.273 RESID 22 (V): H 9.125 9.125 9.066 0.059 RESID 23 (S): N 127.457 127.457 121.986 5.471 RESID 23 (S): HA 5.878 5.878 5.546 0.332 RESID 23 (S): C 174.436 174.436 175.687 -1.251 RESID 23 (S): CA 57.101 57.101 56.831 0.270 RESID 23 (S): CB 66.078 66.078 65.226 0.852 RESID 23 (S): H 8.971 8.971 9.379 -0.408 RESID 24 (L): N 126.734 126.734 124.413 2.321 RESID 24 (L): HA 3.467 3.467 3.725 -0.258 RESID 24 (L): C 179.852 179.852 177.657 2.195 RESID 24 (L): CA 58.203 58.203 56.928 1.275 RESID 24 (L): CB 41.978 41.978 41.922 0.056 RESID 24 (L): H 8.450 8.450 8.988 -0.538 RESID 25 (N): N 115.642 115.642 116.449 -0.807 RESID 25 (N): HA 4.242 4.242 4.389 -0.147 RESID 25 (N): C 176.246 176.246 176.598 -0.352 RESID 25 (N): CA 55.370 55.370 56.185 -0.815 RESID 25 (N): CB 38.771 38.771 38.349 0.423 RESID 25 (N): H 8.505 8.505 8.757 -0.252 RESID 26 (D): N 119.722 119.722 119.244 0.478 RESID 26 (D): HA 4.205 4.205 4.346 -0.141 RESID 26 (D): C 176.708 176.708 176.572 0.136 RESID 26 (D): CA 56.525 56.525 56.297 0.228 RESID 26 (D): CB 39.280 39.280 40.362 -1.082 RESID 26 (D): H 7.731 7.731 7.849 -0.118 RESID 27 (F): N 116.827 116.827 116.978 -0.151 RESID 27 (F): HA 4.480 4.480 4.637 -0.157 RESID 27 (F): C 174.227 174.227 175.920 -1.693 RESID 27 (F): CA 57.071 57.071 57.124 -0.053 RESID 27 (F): CB 39.719 39.719 40.096 -0.377 RESID 27 (F): H 7.390 7.390 7.410 -0.020 RESID 28 (K): N 120.357 120.357 120.965 -0.608 RESID 28 (K): HA 4.387 4.387 3.974 0.413 RESID 28 (K): C 177.845 177.845 177.445 0.400 RESID 28 (K): CA 58.002 58.002 57.905 0.097 RESID 28 (K): CB 32.544 32.544 32.738 -0.194 RESID 28 (K): H 6.883 6.883 7.418 -0.535 RESID 29 (G): N 112.653 112.653 106.736 5.917 RESID 29 (G): C 173.799 173.799 173.336 0.463 RESID 29 (G): CA 44.988 44.988 45.531 -0.543 RESID 29 (G): H 8.930 8.930 8.528 0.402 RESID 30 (K): N 120.516 120.516 117.747 2.769 RESID 30 (K): HA 4.635 4.635 4.657 -0.022 RESID 30 (K): C 176.505 176.505 175.381 1.124 RESID 30 (K): CA 55.180 55.180 54.275 0.905 RESID 30 (K): CB 34.857 34.857 35.881 -1.024 RESID 30 (K): H 8.098 8.098 7.299 0.799 RESID 31 (Y): N 117.383 117.383 120.532 -3.149 RESID 31 (Y): HA 4.654 4.654 4.778 -0.124 RESID 31 (Y): C 175.551 175.551 175.756 -0.205 RESID 31 (Y): CA 60.165 60.165 59.156 1.009 RESID 31 (Y): CB 41.193 41.193 38.692 2.501 RESID 31 (Y): H 8.263 8.263 8.937 -0.674 RESID 32 (V): N 120.900 120.900 125.407 -4.507 RESID 32 (V): HA 4.439 4.439 4.586 -0.147 RESID 32 (V): C 175.975 175.975 174.720 1.255 RESID 32 (V): CA 59.706 59.706 60.907 -1.201 RESID 32 (V): CB 35.507 35.507 33.234 2.273 RESID 32 (V): H 9.244 9.244 9.236 0.008 RESID 33 (L): N 130.058 130.058 131.393 -1.335 RESID 33 (L): HA 5.173 5.173 5.169 0.004 RESID 33 (L): C 174.693 174.693 175.147 -0.454 RESID 33 (L): CA 53.348 53.348 53.693 -0.345 RESID 33 (L): CB 44.321 44.321 43.534 0.787 RESID 33 (L): H 8.161 8.161 8.816 -0.655 RESID 34 (V): N 129.232 129.232 128.549 0.683 RESID 34 (V): HA 4.982 4.982 4.805 0.177 RESID 34 (V): C 174.285 174.285 174.801 -0.516 RESID 34 (V): CA 61.506 61.506 60.431 1.075 RESID 34 (V): CB 32.378 32.378 32.225 0.153 RESID 34 (V): H 9.296 9.296 9.323 -0.027 RESID 35 (D): N 123.675 123.675 126.314 -2.639 RESID 35 (D): HA 5.349 5.349 5.137 0.212 RESID 35 (D): C 174.258 174.258 175.184 -0.926 RESID 35 (D): CA 51.054 51.054 52.404 -1.350 RESID 35 (D): CB 40.462 40.462 41.770 -1.308 RESID 35 (D): H 8.015 8.015 8.342 -0.327 RESID 36 (F): N 126.959 126.959 123.790 3.169 RESID 36 (F): HA 5.935 5.935 5.831 0.104 RESID 36 (F): C 175.432 175.432 175.945 -0.513 RESID 36 (F): CA 58.095 58.095 57.344 0.751 RESID 36 (F): CB 40.030 40.030 40.363 -0.333 RESID 36 (F): H 9.171 9.171 9.483 -0.312 RESID 37 (W): N 120.839 120.839 122.805 -1.966 RESID 37 (W): HA 5.757 5.757 5.341 0.416 RESID 37 (W): C 172.412 172.412 173.607 -1.195 RESID 37 (W): CA 55.909 55.909 55.563 0.346 RESID 37 (W): CB 32.680 32.680 32.803 -0.123 RESID 37 (W): H 9.280 9.280 8.921 0.359 RESID 38 (F): N 109.215 109.215 112.112 -2.897 RESID 38 (F): HA 3.933 3.933 4.377 -0.444 RESID 38 (F): C 176.141 176.141 174.472 1.669 RESID 38 (F): CA 57.011 57.011 55.891 1.120 RESID 38 (F): CB 39.619 39.619 40.466 -0.847 RESID 38 (F): H 7.062 7.062 7.826 -0.764 RESID 39 (A): N 125.193 125.193 122.443 2.750 RESID 39 (A): HA 4.065 4.065 4.434 -0.369 RESID 39 (A): C 179.349 179.349 177.544 1.805 RESID 39 (A): CA 56.064 56.064 52.989 3.075 RESID 39 (A): CB 19.897 19.897 18.694 1.203 RESID 39 (A): H 10.355 10.355 9.390 0.965 RESID 40 (G): N 103.437 103.437 105.299 -1.862 RESID 40 (G): C 172.732 172.732 174.137 -1.405 RESID 40 (G): CA 44.936 44.936 44.579 0.357 RESID 40 (G): H 8.583 8.583 7.750 0.833 RESID 41 (C): N 124.859 124.859 120.465 4.394 RESID 41 (C): HA 4.404 4.404 4.605 -0.201 RESID 41 (C): C 176.620 176.620 175.037 1.583 RESID 41 (C): CA 58.375 58.375 56.837 1.538 RESID 41 (C): CB 28.376 28.376 29.297 -0.921 RESID 41 (C): H 6.946 6.946 6.870 0.076 RESID 42 (S): HA 4.040 4.040 4.072 -0.032 RESID 42 (S): CA 61.552 61.552 61.877 -0.325 RESID 42 (S): CB 62.675 62.675 62.662 0.013 RESID 43 (W): N 129.748 129.748 121.167 8.581 RESID 43 (W): HA 4.549 4.549 4.456 0.093 RESID 43 (W): C 180.400 180.400 178.322 2.078 RESID 43 (W): CA 60.249 60.249 59.168 1.081 RESID 43 (W): CB 29.592 29.592 28.828 0.764 RESID 44 (C): N 124.462 124.462 116.214 8.248 RESID 44 (C): HA 4.251 4.251 4.287 -0.036 RESID 44 (C): C 178.643 178.643 176.572 2.071 RESID 44 (C): CA 64.849 64.849 63.101 1.748 RESID 44 (C): CB 29.422 29.422 27.170 2.252 RESID 44 (C): H 9.591 9.591 7.761 1.830 RESID 45 (R): N 117.248 117.248 116.731 0.517 RESID 45 (R): HA 4.176 4.176 4.164 0.012 RESID 45 (R): C 180.302 180.302 176.494 3.808 RESID 45 (R): CA 56.943 56.943 57.317 -0.374 RESID 45 (R): CB 27.631 27.631 30.287 -2.656 RESID 45 (R): H 7.955 7.955 7.417 0.538 RESID 46 (K): N 120.318 120.318 117.744 2.574 RESID 46 (K): HA 4.272 4.272 4.329 -0.057 RESID 46 (K): C 177.755 177.755 178.527 -0.772 RESID 46 (K): CA 58.769 58.769 58.145 0.624 RESID 46 (K): CB 33.157 33.157 32.017 1.140 RESID 46 (K): H 8.129 8.129 7.361 0.768 RESID 47 (E): N 114.278 114.278 118.325 -4.047 RESID 47 (E): HA 4.891 4.891 4.636 0.255 RESID 47 (E): C 178.701 178.701 178.534 0.167 RESID 47 (E): CA 56.554 56.554 58.589 -2.035 RESID 47 (E): CB 29.766 29.766 29.341 0.425 RESID 47 (E): H 7.386 7.386 7.867 -0.481 RESID 48 (T): N 115.665 115.665 116.925 -1.260 RESID 48 (T): HA 4.048 4.048 4.238 -0.190 RESID 48 (T): C 172.392 172.392 174.609 -2.217 RESID 48 (T): CA 69.426 69.426 68.759 0.667 RESID 48 (T): CB 66.906 66.906 66.467 0.439 RESID 48 (T): H 7.810 7.810 7.749 0.061 RESID 49 (P): HA 4.289 4.289 4.210 0.079 RESID 49 (P): C 179.828 179.828 178.687 1.141 RESID 49 (P): CA 66.599 66.599 66.467 0.132 RESID 49 (P): CB 31.034 31.034 31.100 -0.066 RESID 50 (Y): N 116.950 116.950 116.092 0.858 RESID 50 (Y): HA 4.138 4.138 4.253 -0.115 RESID 50 (Y): C 179.488 179.488 178.248 1.240 RESID 50 (Y): CA 61.135 61.135 62.064 -0.929 RESID 50 (Y): CB 38.301 38.301 37.770 0.531 RESID 50 (Y): H 7.071 7.071 7.231 -0.160 RESID 51 (L): N 123.989 123.989 120.245 3.744 RESID 51 (L): HA 3.670 3.670 3.834 -0.164 RESID 51 (L): C 178.072 178.072 178.863 -0.791 RESID 51 (L): CA 58.676 58.676 57.932 0.744 RESID 51 (L): CB 42.617 42.617 41.334 1.283 RESID 51 (L): H 8.243 8.243 8.588 -0.345 RESID 52 (L): N 119.857 119.857 119.905 -0.048 RESID 52 (L): HA 4.327 4.327 4.042 0.285 RESID 52 (L): C 178.704 178.704 178.160 0.544 RESID 52 (L): CA 58.575 58.575 58.239 0.336 RESID 52 (L): CB 42.738 42.738 41.671 1.067 RESID 52 (L): H 9.085 9.085 8.665 0.420 RESID 53 (K): N 118.658 118.658 119.002 -0.344 RESID 53 (K): HA 4.109 4.109 3.934 0.175 RESID 53 (K): C 179.786 179.786 178.955 0.831 RESID 53 (K): CA 59.721 59.721 60.136 -0.415 RESID 53 (K): CB 33.159 33.159 32.258 0.901 RESID 53 (K): H 7.807 7.807 8.413 -0.606 RESID 54 (T): N 116.869 116.869 116.371 0.498 RESID 54 (T): HA 3.965 3.965 4.417 -0.452 RESID 54 (T): C 175.328 175.328 176.681 -1.353 RESID 54 (T): CA 67.683 67.683 67.081 0.602 RESID 54 (T): CB 68.452 68.452 68.912 -0.460 RESID 54 (T): H 7.771 7.771 7.883 -0.112 RESID 55 (Y): N 122.202 122.202 122.799 -0.597 RESID 55 (Y): HA 4.272 4.272 4.277 -0.005 RESID 55 (Y): C 176.809 176.809 177.217 -0.408 RESID 55 (Y): CA 62.737 62.737 61.916 0.821 RESID 55 (Y): CB 39.280 39.280 38.540 0.740 RESID 55 (Y): H 9.145 9.145 8.770 0.375 RESID 56 (N): N 113.858 113.858 117.287 -3.429 RESID 56 (N): HA 4.263 4.263 4.365 -0.102 RESID 56 (N): C 177.427 177.427 177.364 0.063 RESID 56 (N): CA 55.930 55.930 55.536 0.394 RESID 56 (N): CB 37.954 37.954 38.198 -0.244 RESID 56 (N): H 8.850 8.850 8.635 0.215 RESID 57 (A): N 118.829 118.829 121.494 -2.665 RESID 57 (A): HA 4.064 4.064 3.954 0.110 RESID 57 (A): C 180.445 180.445 177.937 2.508 RESID 57 (A): CA 54.351 54.351 54.902 -0.551 RESID 57 (A): CB 19.194 19.194 18.803 0.391 RESID 57 (A): H 7.436 7.436 7.680 -0.244 RESID 58 (F): N 112.082 112.082 114.223 -2.141 RESID 58 (F): HA 4.921 4.921 4.724 0.197 RESID 58 (F): C 176.999 176.999 176.801 0.198 RESID 58 (F): CA 58.067 58.067 57.452 0.615 RESID 58 (F): CB 40.490 40.490 39.647 0.843 RESID 58 (F): H 7.480 7.480 7.940 -0.460 RESID 59 (K): N 120.666 120.666 122.211 -1.545 RESID 59 (K): HA 4.803 4.803 4.444 0.359 RESID 59 (K): C 177.157 177.157 177.275 -0.118 RESID 59 (K): CA 59.081 59.081 59.251 -0.170 RESID 59 (K): CB 30.568 30.568 31.444 -0.876 RESID 59 (K): H 8.411 8.411 7.699 0.712 RESID 60 (D): N 118.908 118.908 115.975 2.933 RESID 60 (D): HA 5.125 5.125 4.678 0.447 RESID 60 (D): C 176.889 176.889 176.822 0.067 RESID 60 (D): CA 54.649 54.649 55.321 -0.672 RESID 60 (D): CB 40.712 40.712 39.667 1.045 RESID 60 (D): H 8.574 8.574 8.432 0.142 RESID 61 (K): N 121.021 121.021 118.712 2.309 RESID 61 (K): HA 4.714 4.714 4.615 0.099 RESID 61 (K): C 175.968 175.968 176.341 -0.373 RESID 61 (K): CA 55.137 55.137 55.520 -0.383 RESID 61 (K): CB 33.078 33.078 32.643 0.435 RESID 61 (K): H 8.278 8.278 7.589 0.689 RESID 62 (G): C 173.837 173.837 173.392 0.445 RESID 62 (G): CA 47.050 47.050 45.485 1.565 RESID 63 (F): N 120.476 120.476 120.160 0.316 RESID 63 (F): HA 6.033 6.033 5.844 0.189 RESID 63 (F): C 173.613 173.613 173.236 0.377 RESID 63 (F): CA 55.850 55.850 56.321 -0.471 RESID 63 (F): CB 42.675 42.675 42.871 -0.196 RESID 63 (F): H 7.413 7.413 7.683 -0.270 RESID 64 (T): N 119.903 119.903 118.054 1.849 RESID 64 (T): HA 4.097 4.097 4.588 -0.491 RESID 64 (T): C 170.397 170.397 171.905 -1.508 RESID 64 (T): CA 60.261 60.261 60.020 0.241 RESID 64 (T): CB 69.507 69.507 71.606 -2.099 RESID 64 (T): H 7.665 7.665 8.666 -1.001 RESID 65 (I): N 117.277 117.277 123.633 -6.356 RESID 65 (I): HA 4.476 4.476 4.430 0.046 RESID 65 (I): C 173.056 173.056 174.037 -0.981 RESID 65 (I): CA 59.708 59.708 60.328 -0.620 RESID 65 (I): CB 39.845 39.845 39.556 0.289 RESID 65 (I): H 7.321 7.321 8.592 -1.271 RESID 66 (Y): N 131.968 131.968 129.425 2.543 RESID 66 (Y): HA 5.247 5.247 5.067 0.180 RESID 66 (Y): C 174.074 174.074 174.851 -0.777 RESID 66 (Y): CA 54.965 54.965 55.696 -0.730 RESID 66 (Y): CB 41.117 41.117 39.881 1.236 RESID 66 (Y): H 9.038 9.038 9.116 -0.078 RESID 67 (G): N 114.364 114.364 115.527 -1.163 RESID 67 (G): C 172.461 172.461 172.707 -0.246 RESID 67 (G): CA 45.000 45.000 44.306 0.694 RESID 67 (G): H 9.188 9.188 8.622 0.566 RESID 68 (V): N 126.938 126.938 119.346 7.592 RESID 68 (V): HA 4.136 4.136 5.243 -1.107 RESID 68 (V): C 173.822 173.822 174.099 -0.277 RESID 68 (V): CA 61.498 61.498 59.194 2.304 RESID 68 (V): CB 33.558 33.558 32.976 0.582 RESID 68 (V): H 9.309 9.309 9.091 0.218 RESID 69 (S): N 118.813 118.813 120.973 -2.160 RESID 69 (S): HA 5.527 5.527 5.204 0.323 RESID 69 (S): C 175.753 175.753 173.274 2.479 RESID 69 (S): CA 54.407 54.407 55.461 -1.054 RESID 69 (S): CB 63.630 63.630 64.740 -1.110 RESID 69 (S): H 8.124 8.124 8.272 -0.148 RESID 70 (T): N 113.861 113.861 119.419 -5.558 RESID 70 (T): HA 4.381 4.381 4.430 -0.049 RESID 70 (T): C 175.001 175.001 173.160 1.841 RESID 70 (T): CA 60.259 60.259 59.347 0.912 RESID 70 (T): CB 67.291 67.291 68.708 -1.417 RESID 70 (T): H 7.656 7.656 7.897 -0.241 RESID 71 (D): N 125.133 125.133 122.634 2.499 RESID 71 (D): HA 4.070 4.070 4.361 -0.291 RESID 71 (D): C 175.685 175.685 177.651 -1.966 RESID 71 (D): CA 57.612 57.612 56.046 1.566 RESID 71 (D): CB 42.369 42.369 41.762 0.607 RESID 71 (D): H 8.931 8.931 7.225 1.706 RESID 72 (R): N 118.814 118.814 120.020 -1.206 RESID 72 (R): HA 4.195 4.195 4.064 0.131 RESID 72 (R): C 177.300 177.300 176.806 0.494 RESID 72 (R): CA 56.809 56.809 58.901 -2.092 RESID 72 (R): CB 31.111 31.111 30.791 0.320 RESID 72 (R): H 8.057 8.057 8.393 -0.336 RESID 73 (R): N 118.174 118.174 115.622 2.552 RESID 73 (R): HA 4.754 4.754 4.617 0.137 RESID 73 (R): C 176.503 176.503 175.476 1.027 RESID 73 (R): CA 54.536 54.536 55.022 -0.486 RESID 73 (R): CB 31.028 31.028 33.432 -2.404 RESID 73 (R): H 8.639 8.639 7.611 1.028 RESID 74 (E): N 127.609 127.609 122.214 5.395 RESID 74 (E): HA 4.079 4.079 4.145 -0.066 RESID 74 (E): C 178.107 178.107 177.923 0.184 RESID 74 (E): CA 59.785 59.785 60.141 -0.356 RESID 74 (E): CB 30.098 30.098 29.863 0.235 RESID 74 (E): H 9.129 9.129 9.031 0.098 RESID 75 (E): N 117.874 117.874 118.983 -1.109 RESID 75 (E): HA 4.100 4.100 4.112 -0.012 RESID 75 (E): C 178.993 178.993 178.531 0.462 RESID 75 (E): CA 60.127 60.127 59.549 0.578 RESID 75 (E): CB 29.291 29.291 28.924 0.367 RESID 75 (E): H 9.745 9.745 8.780 0.964 RESID 76 (D): N 119.182 119.182 119.774 -0.592 RESID 76 (D): HA 4.366 4.366 4.450 -0.084 RESID 76 (D): C 178.107 178.107 177.876 0.231 RESID 76 (D): CA 56.973 56.973 56.860 0.113 RESID 76 (D): CB 40.520 40.520 40.455 0.065 RESID 76 (D): H 7.004 7.004 8.206 -1.202 RESID 77 (W): N 123.008 123.008 122.266 0.742 RESID 77 (W): HA 4.149 4.149 4.394 -0.245 RESID 77 (W): C 176.236 176.236 178.305 -2.069 RESID 77 (W): CA 60.483 60.483 60.765 -0.282 RESID 77 (W): CB 28.535 28.535 29.277 -0.742 RESID 77 (W): H 7.112 7.112 8.232 -1.120 RESID 78 (K): N 115.727 115.727 118.081 -2.354 RESID 78 (K): HA 3.245 3.245 3.376 -0.131 RESID 78 (K): C 179.426 179.426 178.683 0.743 RESID 78 (K): CA 60.432 60.432 59.258 1.174 RESID 78 (K): CB 32.745 32.745 31.759 0.986 RESID 78 (K): H 8.431 8.431 8.511 -0.080 RESID 79 (K): N 118.321 118.321 119.726 -1.405 RESID 79 (K): HA 4.020 4.020 3.965 0.055 RESID 79 (K): C 178.239 178.239 178.491 -0.252 RESID 79 (K): CA 59.067 59.067 59.071 -0.004 RESID 79 (K): CB 32.463 32.463 32.083 0.380 RESID 79 (K): H 7.690 7.690 7.777 -0.087 RESID 80 (A): N 120.679 120.679 121.932 -1.253 RESID 80 (A): HA 4.155 4.155 4.367 -0.212 RESID 80 (A): C 178.811 178.811 179.898 -1.087 RESID 80 (A): CA 55.087 55.087 54.869 0.218 RESID 80 (A): CB 18.758 18.758 18.524 0.234 RESID 80 (A): H 7.560 7.560 7.941 -0.381 RESID 81 (I): N 118.019 118.019 118.728 -0.709 RESID 81 (I): HA 3.402 3.402 3.767 -0.365 RESID 81 (I): C 178.113 178.113 178.269 -0.156 RESID 81 (I): CA 64.520 64.520 64.604 -0.084 RESID 81 (I): CB 38.204 38.204 37.287 0.917 RESID 81 (I): H 7.514 7.514 7.748 -0.234 RESID 82 (E): N 117.252 117.252 119.499 -2.247 RESID 82 (E): HA 4.094 4.094 4.014 0.080 RESID 82 (E): C 179.558 179.558 177.469 2.089 RESID 82 (E): CA 58.580 58.580 58.965 -0.385 RESID 82 (E): CB 29.383 29.383 29.569 -0.186 RESID 82 (E): H 7.401 7.401 7.674 -0.273 RESID 83 (E): N 119.340 119.340 117.830 1.510 RESID 83 (E): HA 3.898 3.898 4.168 -0.270 RESID 83 (E): C 178.740 178.740 178.279 0.461 RESID 83 (E): CA 58.999 58.999 58.739 0.260 RESID 83 (E): CB 29.920 29.920 30.127 -0.207 RESID 83 (E): H 8.191 8.191 7.334 0.857 RESID 84 (D): N 118.449 118.449 116.882 1.567 RESID 84 (D): HA 4.274 4.274 4.509 -0.235 RESID 84 (D): C 175.597 175.597 176.538 -0.941 RESID 84 (D): CA 55.047 55.047 53.899 1.148 RESID 84 (D): CB 39.896 39.896 41.033 -1.137 RESID 84 (D): H 8.252 8.252 8.271 -0.019 RESID 85 (K): N 116.410 116.410 116.830 -0.420 RESID 85 (K): HA 3.173 3.173 3.958 -0.785 RESID 85 (K): C 176.856 176.856 176.111 0.745 RESID 85 (K): CA 55.973 55.973 56.644 -0.671 RESID 85 (K): CB 28.868 28.868 29.677 -0.809 RESID 85 (K): H 7.890 7.890 8.142 -0.252 RESID 86 (S): N 112.295 112.295 114.588 -2.293 RESID 86 (S): HA 3.139 3.139 3.511 -0.372 RESID 86 (S): C 175.805 175.805 172.847 2.958 RESID 86 (S): CA 53.637 53.637 57.876 -4.239 RESID 86 (S): CB 60.736 60.736 61.123 -0.387 RESID 86 (S): H 7.327 7.327 8.062 -0.735 RESID 87 (Y): N 120.962 120.962 124.724 -3.762 RESID 87 (Y): HA 4.305 4.305 4.117 0.188 RESID 87 (Y): C 177.064 177.064 174.264 2.800 RESID 87 (Y): CA 57.223 57.223 57.905 -0.682 RESID 87 (Y): CB 36.353 36.353 37.087 -0.734 RESID 87 (Y): H 6.933 6.933 7.842 -0.909 RESID 88 (W): N 118.597 118.597 121.158 -2.561 RESID 88 (W): HA 4.851 4.851 4.625 0.226 RESID 88 (W): C 175.456 175.456 175.340 0.116 RESID 88 (W): CA 56.236 56.236 54.971 1.265 RESID 88 (W): CB 25.727 25.727 28.860 -3.133 RESID 88 (W): H 6.552 6.552 6.869 -0.317 RESID 89 (N): N 118.067 118.067 120.358 -2.291 RESID 89 (N): HA 5.049 5.049 4.578 0.471 RESID 89 (N): C 173.773 173.773 174.162 -0.389 RESID 89 (N): CA 55.456 55.456 53.506 1.950 RESID 89 (N): CB 39.197 39.197 37.365 1.832 RESID 89 (N): H 7.864 7.864 8.495 -0.631 RESID 90 (Q): N 125.392 125.392 122.707 2.685 RESID 90 (Q): HA 5.497 5.497 4.664 0.833 RESID 90 (Q): C 176.491 176.491 175.118 1.373 RESID 90 (Q): CA 55.460 55.460 55.127 0.333 RESID 90 (Q): CB 31.227 31.227 29.678 1.549 RESID 90 (Q): H 7.904 7.904 8.246 -0.342 RESID 91 (V): N 114.434 114.434 120.573 -6.139 RESID 91 (V): HA 5.480 5.480 4.985 0.495 RESID 91 (V): C 174.248 174.248 172.881 1.367 RESID 91 (V): CA 59.006 59.006 58.743 0.263 RESID 91 (V): CB 36.638 36.638 35.557 1.081 RESID 91 (V): H 9.585 9.585 9.073 0.512 RESID 92 (L): N 126.910 126.910 123.183 3.727 RESID 92 (L): HA 4.069 4.069 4.091 -0.022 RESID 92 (L): C 177.696 177.696 175.641 2.055 RESID 92 (L): CA 52.844 52.844 52.377 0.468 RESID 92 (L): CB 42.947 42.947 43.090 -0.143 RESID 92 (L): H 8.941 8.941 8.103 0.838 RESID 93 (L): N 125.673 125.673 127.497 -1.824 RESID 93 (L): HA 4.400 4.400 4.226 0.174 RESID 93 (L): C 177.291 177.291 176.666 0.625 RESID 93 (L): CA 54.951 54.951 55.055 -0.104 RESID 93 (L): CB 43.179 43.179 41.210 1.969 RESID 93 (L): H 8.038 8.038 8.734 -0.696 RESID 94 (Q): N 122.206 122.206 124.174 -1.968 RESID 94 (Q): HA 4.237 4.237 4.113 0.124 RESID 94 (Q): C 178.246 178.246 176.591 1.655 RESID 94 (Q): CA 55.775 55.775 56.200 -0.425 RESID 94 (Q): CB 29.255 29.255 29.312 -0.057 RESID 94 (Q): H 9.298 9.298 8.393 0.905 RESID 95 (K): N 122.668 122.668 122.271 0.397 RESID 95 (K): HA 3.966 3.966 4.026 -0.060 RESID 95 (K): C 178.787 178.787 177.318 1.469 RESID 95 (K): CA 60.072 60.072 58.612 1.460 RESID 95 (K): CB 32.465 32.465 31.815 0.650 RESID 95 (K): H 8.645 8.645 8.824 -0.179 RESID 96 (D): N 116.775 116.775 119.734 -2.959 RESID 96 (D): HA 4.580 4.580 4.515 0.065 RESID 96 (D): C 176.220 176.220 177.807 -1.587 RESID 96 (D): CA 56.346 56.346 56.533 -0.187 RESID 96 (D): CB 40.557 40.557 40.702 -0.145 RESID 96 (D): H 8.606 8.606 8.097 0.509 RESID 97 (D): N 118.213 118.213 121.817 -3.604 RESID 97 (D): HA 4.927 4.927 4.334 0.593 RESID 97 (D): C 176.954 176.954 178.346 -1.392 RESID 97 (D): CA 55.359 55.359 57.177 -1.818 RESID 97 (D): CB 42.324 42.324 40.746 1.578 RESID 97 (D): H 7.988 7.988 8.371 -0.383 RESID 98 (V): N 118.907 118.907 119.652 -0.745 RESID 98 (V): HA 3.416 3.416 3.488 -0.072 RESID 98 (V): C 176.470 176.470 177.937 -1.467 RESID 98 (V): CA 67.778 67.778 66.221 1.558 RESID 98 (V): CB 32.391 32.391 31.587 0.804 RESID 98 (V): H 7.098 7.098 8.470 -1.372 RESID 99 (K): N 117.909 117.909 119.692 -1.783 RESID 99 (K): HA 3.943 3.943 3.915 0.028 RESID 99 (K): C 178.762 178.762 178.572 0.190 RESID 99 (K): CA 60.145 60.145 60.189 -0.044 RESID 99 (K): CB 32.012 32.012 32.041 -0.028 RESID 99 (K): H 8.304 8.304 7.895 0.409 RESID 100 (D): N 117.843 117.843 118.773 -0.930 RESID 100 (D): HA 4.478 4.478 4.487 -0.009 RESID 100 (D): C 179.694 179.694 178.800 0.894 RESID 100 (D): CA 57.526 57.526 57.416 0.111 RESID 100 (D): CB 40.828 40.828 40.361 0.467 RESID 100 (D): H 8.024 8.024 7.859 0.165 RESID 101 (V): N 122.202 122.202 120.815 1.387 RESID 101 (V): HA 3.995 3.995 3.790 0.205 RESID 101 (V): C 178.533 178.533 177.607 0.926 RESID 101 (V): CA 67.002 67.002 67.097 -0.094 RESID 101 (V): CB 32.037 32.037 31.986 0.051 RESID 101 (V): H 8.205 8.205 8.058 0.147 RESID 102 (L): N 118.798 118.798 119.323 -0.525 RESID 102 (L): HA 3.780 3.780 3.850 -0.070 RESID 102 (L): C 180.254 180.254 178.838 1.416 RESID 102 (L): CA 58.941 58.941 58.099 0.842 RESID 102 (L): CB 40.439 40.439 41.323 -0.884 RESID 102 (L): H 8.422 8.422 8.020 0.402 RESID 103 (E): N 116.915 116.915 119.882 -2.967 RESID 103 (E): HA 4.135 4.135 3.934 0.201 RESID 103 (E): C 180.910 180.910 179.322 1.588 RESID 103 (E): CA 59.403 59.403 59.300 0.103 RESID 103 (E): CB 29.731 29.731 29.316 0.415 RESID 103 (E): H 8.262 8.262 7.863 0.399 RESID 104 (S): N 117.866 117.866 115.309 2.557 RESID 104 (S): HA 4.216 4.216 4.203 0.013 RESID 104 (S): C 175.455 175.455 175.662 -0.207 RESID 104 (S): CA 62.019 62.019 61.209 0.810 RESID 104 (S): CB 62.891 62.891 63.245 -0.354 RESID 104 (S): H 8.544 8.544 7.738 0.806 RESID 105 (Y): N 117.278 117.278 117.533 -0.255 RESID 105 (Y): HA 4.272 4.272 4.423 -0.151 RESID 105 (Y): C 174.750 174.750 175.106 -0.356 RESID 105 (Y): CA 59.859 59.859 57.962 1.897 RESID 105 (Y): CB 39.711 39.711 37.532 2.179 RESID 105 (Y): H 7.691 7.691 7.458 0.233 RESID 106 (C): N 116.897 116.897 115.299 1.598 RESID 106 (C): HA 3.895 3.895 3.975 -0.080 RESID 106 (C): C 174.056 174.056 173.816 0.240 RESID 106 (C): CA 59.610 59.610 59.116 0.494 RESID 106 (C): CB 25.032 25.032 24.625 0.407 RESID 106 (C): H 7.862 7.862 7.930 -0.068 RESID 107 (I): N 118.885 118.885 121.533 -2.648 RESID 107 (I): HA 3.339 3.339 3.742 -0.403 RESID 107 (I): C 176.793 176.793 175.636 1.157 RESID 107 (I): CA 62.745 62.745 61.368 1.377 RESID 107 (I): CB 38.079 38.079 37.224 0.855 RESID 107 (I): H 7.707 7.707 7.714 -0.007 RESID 108 (V): N 123.983 123.983 121.825 2.158 RESID 108 (V): HA 4.274 4.274 4.263 0.011 RESID 108 (V): C 175.476 175.476 175.540 -0.064 RESID 108 (V): CA 61.624 61.624 61.478 0.146 RESID 108 (V): CB 33.008 33.008 32.243 0.765 RESID 108 (V): H 8.656 8.656 8.241 0.415 RESID 109 (G): N 110.120 110.120 108.752 1.368 RESID 109 (G): C 169.982 169.982 172.537 -2.555 RESID 109 (G): CA 44.603 44.603 45.419 -0.816 RESID 109 (G): H 7.500 7.500 7.344 0.156 RESID 110 (F): N 115.276 115.276 118.530 -3.254 RESID 110 (F): HA 4.774 4.774 5.286 -0.512 RESID 110 (F): C 174.361 174.361 174.207 0.154 RESID 110 (F): CA 55.687 55.687 55.502 0.186 RESID 110 (F): CB 41.951 41.951 41.885 0.066 RESID 110 (F): H 8.203 8.203 8.587 -0.384 RESID 111 (P): HA 5.359 5.359 5.444 -0.085 RESID 111 (P): C 175.691 175.691 175.336 0.355 RESID 111 (P): CA 63.157 63.157 62.562 0.595 RESID 111 (P): CB 35.304 35.304 34.244 1.060 RESID 112 (H): N 123.708 123.708 116.947 6.761 RESID 112 (H): HA 4.963 4.963 4.982 -0.019 RESID 112 (H): C 173.649 173.649 173.757 -0.108 RESID 112 (H): CA 57.074 57.074 56.096 0.978 RESID 112 (H): CB 32.197 32.197 34.101 -1.904 RESID 112 (H): H 8.952 8.952 8.768 0.184 RESID 113 (I): N 128.596 128.596 123.992 4.604 RESID 113 (I): HA 5.697 5.697 5.389 0.308 RESID 113 (I): C 176.130 176.130 174.848 1.282 RESID 113 (I): CA 60.995 60.995 60.332 0.663 RESID 113 (I): CB 38.055 38.055 40.232 -2.177 RESID 113 (I): H 8.808 8.808 8.801 0.007 RESID 114 (I): N 119.668 119.668 121.225 -1.557 RESID 114 (I): HA 4.973 4.973 5.095 -0.122 RESID 114 (I): C 173.186 173.186 173.705 -0.519 RESID 114 (I): CA 58.730 58.730 58.755 -0.025 RESID 114 (I): CB 42.540 42.540 42.199 0.341 RESID 114 (I): H 8.721 8.721 9.203 -0.482 RESID 115 (L): N 122.770 122.770 124.783 -2.013 RESID 115 (L): HA 5.275 5.275 5.082 0.193 RESID 115 (L): C 173.601 173.601 175.002 -1.401 RESID 115 (L): CA 53.782 53.782 53.342 0.440 RESID 115 (L): CB 46.134 46.134 44.152 1.982 RESID 115 (L): H 8.665 8.665 8.991 -0.326 RESID 116 (V): N 130.411 130.411 126.608 3.803 RESID 116 (V): HA 4.858 4.858 4.863 -0.005 RESID 116 (V): C 174.565 174.565 175.531 -0.966 RESID 116 (V): CA 60.804 60.804 60.884 -0.080 RESID 116 (V): CB 33.915 33.915 34.033 -0.118 RESID 116 (V): H 9.472 9.472 9.338 0.134 RESID 117 (D): N 127.896 127.896 126.711 1.185 RESID 117 (D): HA 4.392 4.392 4.662 -0.270 RESID 117 (D): C 176.567 176.567 174.745 1.822 RESID 117 (D): CA 52.600 52.600 52.009 0.591 RESID 117 (D): CB 40.584 40.584 40.821 -0.237 RESID 117 (D): H 9.429 9.429 8.697 0.732 RESID 118 (P): HA 4.194 4.194 4.413 -0.219 RESID 118 (P): C 177.534 177.534 178.456 -0.922 RESID 118 (P): CA 65.165 65.165 65.338 -0.173 RESID 118 (P): CB 32.813 32.813 31.855 0.958 RESID 119 (E): N 114.015 114.015 116.250 -2.235 RESID 119 (E): HA 4.339 4.339 4.194 0.145 RESID 119 (E): C 176.722 176.722 177.364 -0.642 RESID 119 (E): CA 55.639 55.639 57.356 -1.717 RESID 119 (E): CB 30.577 30.577 30.389 0.188 RESID 119 (E): H 7.733 7.733 8.149 -0.416 RESID 120 (G): N 108.218 108.218 106.744 1.474 RESID 120 (G): C 174.110 174.110 173.200 0.910 RESID 120 (G): CA 45.396 45.396 44.803 0.593 RESID 120 (G): H 8.588 8.588 8.421 0.167 RESID 121 (K): N 121.778 121.778 119.998 1.780 RESID 121 (K): HA 4.859 4.859 5.142 -0.283 RESID 121 (K): C 176.458 176.458 175.942 0.516 RESID 121 (K): CA 54.962 54.962 53.902 1.060 RESID 121 (K): CB 33.452 33.452 34.702 -1.250 RESID 121 (K): H 8.600 8.600 9.160 -0.560 RESID 122 (I): N 122.058 122.058 124.070 -2.012 RESID 122 (I): HA 4.272 4.272 4.315 -0.043 RESID 122 (I): C 177.084 177.084 176.934 0.150 RESID 122 (I): CA 62.819 62.819 62.399 0.420 RESID 122 (I): CB 38.648 38.648 36.998 1.650 RESID 122 (I): H 9.006 9.006 9.048 -0.042 RESID 123 (V): N 120.561 120.561 128.918 -8.357 RESID 123 (V): HA 4.755 4.755 4.074 0.681 RESID 123 (V): C 175.584 175.584 174.600 0.984 RESID 123 (V): CA 61.151 61.151 62.938 -1.787 RESID 123 (V): CB 33.401 33.401 32.834 0.567 RESID 123 (V): H 9.054 9.054 8.648 0.406 RESID 124 (A): N 121.102 121.102 120.801 0.301 RESID 124 (A): HA 4.657 4.657 4.696 -0.039 RESID 124 (A): C 174.832 174.832 174.513 0.319 RESID 124 (A): CA 52.460 52.460 51.498 0.962 RESID 124 (A): CB 22.830 22.830 21.392 1.438 RESID 124 (A): H 7.793 7.793 7.568 0.225 RESID 125 (K): N 117.637 117.637 121.777 -4.140 RESID 125 (K): HA 5.033 5.033 4.557 0.476 RESID 125 (K): C 173.417 173.417 176.022 -2.605 RESID 125 (K): CA 55.141 55.141 54.986 0.155 RESID 125 (K): CB 36.651 36.651 35.407 1.244 RESID 125 (K): H 8.872 8.872 8.507 0.365 RESID 126 (E): N 115.236 115.236 117.506 -2.270 RESID 126 (E): HA 3.998 3.998 4.039 -0.041 RESID 126 (E): C 175.998 175.998 175.298 0.700 RESID 126 (E): CA 56.962 56.962 57.381 -0.419 RESID 126 (E): CB 26.435 26.435 26.754 -0.319 RESID 126 (E): H 7.941 7.941 8.613 -0.672 RESID 127 (L): N 118.584 118.584 120.324 -1.740 RESID 127 (L): HA 4.382 4.382 4.327 0.056 RESID 127 (L): C 176.766 176.766 175.339 1.427 RESID 127 (L): CA 54.609 54.609 55.380 -0.771 RESID 127 (L): CB 43.963 43.963 42.619 1.344 RESID 127 (L): H 7.300 7.300 8.258 -0.958 RESID 128 (R): N 118.625 118.625 117.468 1.157 RESID 128 (R): HA 4.475 4.475 4.761 -0.286 RESID 128 (R): C 177.113 177.113 176.423 0.690 RESID 128 (R): CA 53.390 53.390 54.626 -1.236 RESID 128 (R): CB 34.612 34.612 32.770 1.842 RESID 128 (R): H 7.929 7.929 8.085 -0.156 RESID 129 (G): N 114.010 114.010 110.108 3.902 RESID 129 (G): C 175.931 175.931 174.200 1.731 RESID 129 (G): CA 45.461 45.461 45.974 -0.513 RESID 129 (G): H 10.649 10.649 9.379 1.270 RESID 130 (D): N 123.975 123.975 123.379 0.596 RESID 130 (D): HA 4.532 4.532 4.539 -0.007 RESID 130 (D): C 177.507 177.507 177.903 -0.396 RESID 130 (D): CA 57.372 57.372 56.475 0.897 RESID 130 (D): CB 40.903 40.903 40.972 -0.069 RESID 130 (D): H 8.540 8.540 8.482 0.058 RESID 131 (D): N 116.806 116.806 120.801 -3.995 RESID 131 (D): HA 4.570 4.570 4.348 0.222 RESID 131 (D): C 179.038 179.038 178.722 0.316 RESID 131 (D): CA 56.983 56.983 57.405 -0.422 RESID 131 (D): CB 40.934 40.934 40.543 0.391 RESID 131 (D): H 7.907 7.907 7.887 0.020 RESID 132 (L): N 123.869 123.869 120.649 3.220 RESID 132 (L): HA 3.791 3.791 3.940 -0.149 RESID 132 (L): C 176.343 176.343 178.714 -2.371 RESID 132 (L): CA 59.784 59.784 58.274 1.510 RESID 132 (L): CB 41.768 41.768 41.361 0.407 RESID 132 (L): H 7.542 7.542 7.829 -0.287 RESID 133 (Y): N 120.042 120.042 119.137 0.905 RESID 133 (Y): HA 3.996 3.996 4.044 -0.048 RESID 133 (Y): C 177.426 177.426 177.645 -0.219 RESID 133 (Y): CA 62.133 62.133 61.506 0.627 RESID 133 (Y): CB 38.576 38.576 37.988 0.588 RESID 133 (Y): H 7.384 7.384 8.338 -0.954 RESID 134 (N): N 114.936 114.936 117.480 -2.544 RESID 134 (N): HA 4.403 4.403 4.435 -0.032 RESID 134 (N): C 178.703 178.703 177.963 0.740 RESID 134 (N): CA 55.809 55.809 57.485 -1.676 RESID 134 (N): CB 38.208 38.208 38.647 -0.439 RESID 134 (N): H 8.399 8.399 9.030 -0.631 RESID 135 (T): N 117.387 117.387 116.950 0.437 RESID 135 (T): HA 3.920 3.920 4.053 -0.133 RESID 135 (T): C 175.323 175.323 176.553 -1.230 RESID 135 (T): CA 67.402 67.402 66.549 0.853 RESID 135 (T): CB 68.111 68.111 69.071 -0.960 RESID 135 (T): H 8.265 8.265 8.102 0.163 RESID 136 (V): N 121.207 121.207 121.656 -0.449 RESID 136 (V): HA 3.015 3.015 3.255 -0.240 RESID 136 (V): C 176.457 176.457 176.990 -0.533 RESID 136 (V): CA 68.272 68.272 66.253 2.019 RESID 136 (V): CB 30.941 30.941 30.493 0.448 RESID 136 (V): H 7.595 7.595 7.372 0.223 RESID 137 (E): N 118.266 118.266 119.140 -0.874 RESID 137 (E): HA 2.682 2.682 3.718 -1.036 RESID 137 (E): C 177.482 177.482 178.490 -1.008 RESID 137 (E): CA 59.930 59.930 59.194 0.736 RESID 137 (E): CB 29.782 29.782 29.297 0.485 RESID 137 (E): H 8.114 8.114 8.105 0.009 RESID 138 (K): N 116.431 116.431 118.657 -2.226 RESID 138 (K): HA 3.768 3.768 3.879 -0.111 RESID 138 (K): C 179.193 179.193 178.829 0.364 RESID 138 (K): CA 59.040 59.040 59.350 -0.310 RESID 138 (K): CB 32.158 32.158 32.295 -0.137 RESID 138 (K): H 7.133 7.133 7.336 -0.203 RESID 139 (F): N 116.336 116.336 116.210 0.126 RESID 139 (F): HA 4.010 4.010 4.286 -0.276 RESID 139 (F): C 177.855 177.855 176.917 0.938 RESID 139 (F): CA 62.384 62.384 61.200 1.183 RESID 139 (F): CB 39.352 39.352 39.221 0.131 RESID 139 (F): H 7.338 7.338 7.625 -0.287 RESID 140 (V): N 116.491 116.491 116.169 0.322 RESID 140 (V): HA 3.524 3.524 3.383 0.141 RESID 140 (V): C 177.747 177.747 177.941 -0.194 RESID 140 (V): CA 65.242 65.242 64.911 0.331 RESID 140 (V): CB 31.390 31.390 31.303 0.087 RESID 140 (V): H 8.332 8.332 7.977 0.355 RESID 141 (N): N 116.956 116.956 118.177 -1.221 RESID 141 (N): HA 4.826 4.826 4.631 0.195 RESID 141 (N): C 176.997 176.997 177.362 -0.365 RESID 141 (N): CA 53.677 53.677 55.118 -1.441 RESID 141 (N): CB 38.448 38.448 38.571 -0.123 RESID 141 (N): H 7.862 7.862 7.544 0.318 RESID 142 (G): N 107.938 107.938 106.346 1.592 RESID 142 (G): C 174.336 174.336 174.231 0.105 RESID 142 (G): CA 45.985 45.985 44.935 1.050 RESID 142 (G): H 7.466 7.466 7.751 -0.285 RESID 143 (A): N 123.441 123.441 121.681 1.760 RESID 143 (A): HA 4.341 4.341 4.246 0.095 RESID 143 (A): C 178.212 178.212 177.977 0.235 RESID 143 (A): CA 52.826 52.826 53.657 -0.831 RESID 143 (A): CB 19.244 19.244 18.668 0.576 RESID 143 (A): H 7.950 7.950 7.504 0.446 RESID 144 (K): N 120.149 120.149 118.749 1.400 RESID 144 (K): HA 4.295 4.295 4.308 -0.013 RESID 144 (K): C 176.945 176.945 178.471 -1.526 RESID 144 (K): CA 56.519 56.519 57.549 -1.030 RESID 144 (K): CB 33.030 33.030 32.824 0.206 RESID 144 (K): H 8.187 8.187 7.708 0.479 RESID 145 (E): N 120.992 120.992 118.553 2.439 RESID 145 (E): HA 4.295 4.295 4.399 -0.104 RESID 145 (E): C 177.116 177.116 176.618 0.498 RESID 145 (E): CA 56.903 56.903 56.121 0.782 RESID 145 (E): CB 30.242 30.242 29.994 0.248 RESID 145 (E): H 8.363 8.363 8.580 -0.217 RESID 146 (G): N 109.467 109.467 107.458 2.009 RESID 146 (G): C 174.108 174.108 174.068 0.040 RESID 146 (G): CA 45.401 45.401 44.384 1.017 RESID 146 (G): H 8.371 8.371 7.522 0.849 RESID 151 (H): HA 4.609 4.609 4.556 0.053 RESID 151 (H): C 174.258 174.258 174.928 -0.670 RESID 151 (H): CA 56.165 56.165 55.575 0.590 RESID 151 (H): CB 30.833 30.833 31.172 -0.339 N HA C CA CB H RESID 3 (L): ----- -0.088 1.423 0.565 -1.350 ----- RESID 4 (A): 3.042 -0.305 3.214 -0.370 -1.436 0.280 RESID 5 (T): ----- -1.196 0.161 3.068 -2.514 ----- RESID 6 (G): -1.848 ----- -0.059 -0.727 ----- 0.589 RESID 7 (S): -2.608 -0.043 -0.910 0.554 0.569 -0.057 RESID 8 (V): -2.713 -0.166 0.756 0.292 0.301 -0.080 RESID 9 (A): 1.523 -0.446 0.026 1.433 -0.784 -0.419 RESID 10 (P): ----- -0.065 -0.832 0.364 0.004 ----- RESID 11 (A): 0.788 -0.301 0.004 2.229 -0.126 -0.069 RESID 12 (I): -8.125 0.156 -1.049 0.397 5.314 -0.884 RESID 13 (T): -1.605 -0.154 -1.201 0.732 2.409 -0.954 RESID 14 (G): -1.787 ----- -1.774 1.288 ----- -1.337 RESID 15 (I): -1.522 0.008 0.604 -1.523 -1.113 -0.445 RESID 16 (D): -0.608 0.624 1.469 0.007 -0.452 0.564 RESID 17 (L): -2.174 0.058 -0.725 0.398 1.139 -0.739 RESID 18 (K): -0.985 0.334 -0.607 -2.466 0.097 -0.498 RESID 19 (G): 1.356 ----- 0.698 1.051 ----- 0.060 RESID 20 (N): 0.902 -0.057 0.156 -0.118 -1.091 -0.268 RESID 21 (S): -1.206 0.069 0.666 0.569 0.043 0.044 RESID 22 (V): 2.291 -0.100 2.334 2.862 -0.273 0.059 RESID 23 (S): 5.471 0.332 -1.251 0.270 0.852 -0.408 RESID 24 (L): 2.321 -0.258 2.195 1.275 0.056 -0.538 RESID 25 (N): -0.807 -0.147 -0.352 -0.815 0.423 -0.252 RESID 26 (D): 0.478 -0.141 0.136 0.228 -1.082 -0.118 RESID 27 (F): -0.151 -0.157 -1.693 -0.053 -0.377 -0.020 RESID 28 (K): -0.608 0.413 0.400 0.097 -0.194 -0.535 RESID 29 (G): 5.917 ----- 0.463 -0.543 ----- 0.402 RESID 30 (K): 2.769 -0.022 1.124 0.905 -1.024 0.799 RESID 31 (Y): -3.149 -0.124 -0.205 1.009 2.501 -0.674 RESID 32 (V): -4.507 -0.147 1.255 -1.201 2.273 0.008 RESID 33 (L): -1.335 0.004 -0.454 -0.345 0.787 -0.655 RESID 34 (V): 0.683 0.177 -0.516 1.075 0.153 -0.027 RESID 35 (D): -2.639 0.212 -0.926 -1.350 -1.308 -0.327 RESID 36 (F): 3.169 0.104 -0.513 0.751 -0.333 -0.312 RESID 37 (W): -1.966 0.416 -1.195 0.346 -0.123 0.359 RESID 38 (F): -2.897 -0.444 1.669 1.120 -0.847 -0.764 RESID 39 (A): 2.750 -0.369 1.805 3.075 1.203 0.965 RESID 40 (G): -1.862 ----- -1.405 0.357 ----- 0.833 RESID 41 (C): 4.394 -0.201 1.583 1.538 -0.921 0.076 RESID 42 (S): ----- -0.032 ----- -0.325 0.013 ----- RESID 43 (W): 8.581 0.093 2.078 1.081 0.764 ----- RESID 44 (C): 8.248 -0.036 2.071 1.748 2.252 1.830 RESID 45 (R): 0.517 0.012 3.808 -0.374 -2.656 0.538 RESID 46 (K): 2.574 -0.057 -0.772 0.624 1.140 0.768 RESID 47 (E): -4.047 0.255 0.167 -2.035 0.425 -0.481 RESID 48 (T): -1.260 -0.190 -2.217 0.667 0.439 0.061 RESID 49 (P): ----- 0.079 1.141 0.132 -0.066 ----- RESID 50 (Y): 0.858 -0.115 1.240 -0.929 0.531 -0.160 RESID 51 (L): 3.744 -0.164 -0.791 0.744 1.283 -0.345 RESID 52 (L): -0.048 0.285 0.544 0.336 1.067 0.420 RESID 53 (K): -0.344 0.175 0.831 -0.415 0.901 -0.606 RESID 54 (T): 0.498 -0.452 -1.353 0.602 -0.460 -0.112 RESID 55 (Y): -0.597 -0.005 -0.408 0.821 0.740 0.375 RESID 56 (N): -3.429 -0.102 0.063 0.394 -0.244 0.215 RESID 57 (A): -2.665 0.110 2.508 -0.551 0.391 -0.244 RESID 58 (F): -2.141 0.197 0.198 0.615 0.843 -0.460 RESID 59 (K): -1.545 0.359 -0.118 -0.170 -0.876 0.712 RESID 60 (D): 2.933 0.447 0.067 -0.672 1.045 0.142 RESID 61 (K): 2.309 0.099 -0.373 -0.383 0.435 0.689 RESID 62 (G): ----- ----- 0.445 1.565 ----- ----- RESID 63 (F): 0.316 0.189 0.377 -0.471 -0.196 -0.270 RESID 64 (T): 1.849 -0.491 -1.508 0.241 -2.099 -1.001 RESID 65 (I): -6.356 0.046 -0.981 -0.620 0.289 -1.271 RESID 66 (Y): 2.543 0.180 -0.777 -0.730 1.236 -0.078 RESID 67 (G): -1.163 ----- -0.246 0.694 ----- 0.566 RESID 68 (V): 7.592 -1.107 -0.277 2.304 0.582 0.218 RESID 69 (S): -2.160 0.323 2.479 -1.054 -1.110 -0.148 RESID 70 (T): -5.558 -0.049 1.841 0.912 -1.417 -0.241 RESID 71 (D): 2.499 -0.291 -1.966 1.566 0.607 1.706 RESID 72 (R): -1.206 0.131 0.494 -2.092 0.320 -0.336 RESID 73 (R): 2.552 0.137 1.027 -0.486 -2.404 1.028 RESID 74 (E): 5.395 -0.066 0.184 -0.356 0.235 0.098 RESID 75 (E): -1.109 -0.012 0.462 0.578 0.367 0.964 RESID 76 (D): -0.592 -0.084 0.231 0.113 0.065 -1.202 RESID 77 (W): 0.742 -0.245 -2.069 -0.282 -0.742 -1.120 RESID 78 (K): -2.354 -0.131 0.743 1.174 0.986 -0.080 RESID 79 (K): -1.405 0.055 -0.252 -0.004 0.380 -0.087 RESID 80 (A): -1.253 -0.212 -1.087 0.218 0.234 -0.381 RESID 81 (I): -0.709 -0.365 -0.156 -0.084 0.917 -0.234 RESID 82 (E): -2.247 0.080 2.089 -0.385 -0.186 -0.273 RESID 83 (E): 1.510 -0.270 0.461 0.260 -0.207 0.857 RESID 84 (D): 1.567 -0.235 -0.941 1.148 -1.137 -0.019 RESID 85 (K): -0.420 -0.785 0.745 -0.671 -0.809 -0.252 RESID 86 (S): -2.293 -0.372 2.958 -4.239 -0.387 -0.735 RESID 87 (Y): -3.762 0.188 2.800 -0.682 -0.734 -0.909 RESID 88 (W): -2.561 0.226 0.116 1.265 -3.133 -0.317 RESID 89 (N): -2.291 0.471 -0.389 1.950 1.832 -0.631 RESID 90 (Q): 2.685 0.833 1.373 0.333 1.549 -0.342 RESID 91 (V): -6.139 0.495 1.367 0.263 1.081 0.512 RESID 92 (L): 3.727 -0.022 2.055 0.468 -0.143 0.838 RESID 93 (L): -1.824 0.174 0.625 -0.104 1.969 -0.696 RESID 94 (Q): -1.968 0.124 1.655 -0.425 -0.057 0.905 RESID 95 (K): 0.397 -0.060 1.469 1.460 0.650 -0.179 RESID 96 (D): -2.959 0.065 -1.587 -0.187 -0.145 0.509 RESID 97 (D): -3.604 0.593 -1.392 -1.818 1.578 -0.383 RESID 98 (V): -0.745 -0.072 -1.467 1.558 0.804 -1.372 RESID 99 (K): -1.783 0.028 0.190 -0.044 -0.028 0.409 RESID 100 (D): -0.930 -0.009 0.894 0.111 0.467 0.165 RESID 101 (V): 1.387 0.205 0.926 -0.094 0.051 0.147 RESID 102 (L): -0.525 -0.070 1.416 0.842 -0.884 0.402 RESID 103 (E): -2.967 0.201 1.588 0.103 0.415 0.399 RESID 104 (S): 2.557 0.013 -0.207 0.810 -0.354 0.806 RESID 105 (Y): -0.255 -0.151 -0.356 1.897 2.179 0.233 RESID 106 (C): 1.598 -0.080 0.240 0.494 0.407 -0.068 RESID 107 (I): -2.648 -0.403 1.157 1.377 0.855 -0.007 RESID 108 (V): 2.158 0.011 -0.064 0.146 0.765 0.415 RESID 109 (G): 1.368 ----- -2.555 -0.816 ----- 0.156 RESID 110 (F): -3.254 -0.512 0.154 0.186 0.066 -0.384 RESID 111 (P): ----- -0.085 0.355 0.595 1.060 ----- RESID 112 (H): 6.761 -0.019 -0.108 0.978 -1.904 0.184 RESID 113 (I): 4.604 0.308 1.282 0.663 -2.177 0.007 RESID 114 (I): -1.557 -0.122 -0.519 -0.025 0.341 -0.482 RESID 115 (L): -2.013 0.193 -1.401 0.440 1.982 -0.326 RESID 116 (V): 3.803 -0.005 -0.966 -0.080 -0.118 0.134 RESID 117 (D): 1.185 -0.270 1.822 0.591 -0.237 0.732 RESID 118 (P): ----- -0.219 -0.922 -0.173 0.958 ----- RESID 119 (E): -2.235 0.145 -0.642 -1.717 0.188 -0.416 RESID 120 (G): 1.474 ----- 0.910 0.593 ----- 0.167 RESID 121 (K): 1.780 -0.283 0.516 1.060 -1.250 -0.560 RESID 122 (I): -2.012 -0.043 0.150 0.420 1.650 -0.042 RESID 123 (V): -8.357 0.681 0.984 -1.787 0.567 0.406 RESID 124 (A): 0.301 -0.039 0.319 0.962 1.438 0.225 RESID 125 (K): -4.140 0.476 -2.605 0.155 1.244 0.365 RESID 126 (E): -2.270 -0.041 0.700 -0.419 -0.319 -0.672 RESID 127 (L): -1.740 0.056 1.427 -0.771 1.344 -0.958 RESID 128 (R): 1.157 -0.286 0.690 -1.236 1.842 -0.156 RESID 129 (G): 3.902 ----- 1.731 -0.513 ----- 1.270 RESID 130 (D): 0.596 -0.007 -0.396 0.897 -0.069 0.058 RESID 131 (D): -3.995 0.222 0.316 -0.422 0.391 0.020 RESID 132 (L): 3.220 -0.149 -2.371 1.510 0.407 -0.287 RESID 133 (Y): 0.905 -0.048 -0.219 0.627 0.588 -0.954 RESID 134 (N): -2.544 -0.032 0.740 -1.676 -0.439 -0.631 RESID 135 (T): 0.437 -0.133 -1.230 0.853 -0.960 0.163 RESID 136 (V): -0.449 -0.240 -0.533 2.019 0.448 0.223 RESID 137 (E): -0.874 -1.036 -1.008 0.736 0.485 0.009 RESID 138 (K): -2.226 -0.111 0.364 -0.310 -0.137 -0.203 RESID 139 (F): 0.126 -0.276 0.938 1.183 0.131 -0.287 RESID 140 (V): 0.322 0.141 -0.194 0.331 0.087 0.355 RESID 141 (N): -1.221 0.195 -0.365 -1.441 -0.123 0.318 RESID 142 (G): 1.592 ----- 0.105 1.050 ----- -0.285 RESID 143 (A): 1.760 0.095 0.235 -0.831 0.576 0.446 RESID 144 (K): 1.400 -0.013 -1.526 -1.030 0.206 0.479 RESID 145 (E): 2.439 -0.104 0.498 0.782 0.248 -0.217 RESID 146 (G): 2.009 ----- 0.040 1.017 ----- 0.849 RESID 151 (H): ----- 0.053 -0.670 0.590 -0.339 ----- DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 136 Average Difference: 0.099 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 158 Average Difference: 0.020 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.231 ppm Count: 144 Average Difference: -0.194 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 146 Average Difference: -0.231 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 134 Average Difference: -0.187 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 135 Average Difference: 0.028 +/- 0.580 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.492 -0.500 RESID 2 (S): CA 57.555 57.555 58.022 -0.466 RESID 2 (S): CB 64.977 64.977 62.327 2.650 RESID 3 (L): HA 4.439 4.439 4.301 0.138 RESID 3 (L): C 176.631 176.631 175.865 0.766 RESID 3 (L): CA 54.564 54.564 54.755 -0.191 RESID 3 (L): CB 42.724 42.724 42.314 0.410 RESID 4 (A): N 125.483 125.483 126.569 -1.086 RESID 4 (A): HA 4.379 4.379 4.637 -0.258 RESID 4 (A): C 179.642 179.642 176.672 2.970 RESID 4 (A): CA 51.735 51.735 50.911 0.824 RESID 4 (A): CB 19.752 19.752 20.569 -0.817 RESID 4 (A): H 8.483 8.483 8.264 0.219 RESID 5 (T): HA 3.845 3.845 4.468 -0.623 RESID 5 (T): C 175.487 175.487 176.079 -0.592 RESID 5 (T): CA 64.531 64.531 63.475 1.056 RESID 5 (T): CB 68.108 68.108 68.029 0.078 RESID 6 (G): N 114.298 114.298 115.488 -1.190 RESID 6 (G): C 174.324 174.324 174.254 0.070 RESID 6 (G): CA 44.835 44.835 45.013 -0.178 RESID 6 (G): H 9.511 9.511 9.049 0.462 RESID 7 (S): N 115.270 115.270 118.630 -3.360 RESID 7 (S): HA 4.500 4.500 4.640 -0.140 RESID 7 (S): C 173.315 173.315 174.026 -0.711 RESID 7 (S): CA 58.915 58.915 57.997 0.918 RESID 7 (S): CB 64.308 64.308 64.079 0.229 RESID 7 (S): H 7.736 7.736 8.077 -0.341 RESID 8 (V): N 123.708 123.708 126.564 -2.856 RESID 8 (V): HA 3.832 3.832 4.317 -0.485 RESID 8 (V): C 176.673 176.673 176.165 0.508 RESID 8 (V): CA 63.673 63.673 63.475 0.198 RESID 8 (V): CB 32.222 32.222 32.014 0.208 RESID 8 (V): H 8.632 8.632 8.655 -0.023 RESID 9 (A): N 133.040 133.040 131.364 1.676 RESID 9 (A): HA 4.263 4.263 4.798 -0.535 RESID 9 (A): C 175.404 175.404 175.310 0.094 RESID 9 (A): CA 50.955 50.955 49.959 0.996 RESID 9 (A): CB 18.030 18.030 19.161 -1.131 RESID 9 (A): H 8.448 8.448 8.874 -0.426 RESID 10 (P): HA 4.331 4.331 4.401 -0.070 RESID 10 (P): C 175.071 175.071 175.919 -0.848 RESID 10 (P): CA 62.641 62.641 62.444 0.197 RESID 10 (P): CB 32.324 32.324 32.270 0.054 RESID 11 (A): N 124.172 124.172 123.768 0.404 RESID 11 (A): HA 4.244 4.244 4.582 -0.338 RESID 11 (A): C 177.688 177.688 177.231 0.457 RESID 11 (A): CA 53.621 53.621 51.236 2.385 RESID 11 (A): CB 19.327 19.327 20.468 -1.141 RESID 11 (A): H 8.221 8.221 8.239 -0.018 RESID 12 (I): N 117.815 117.815 123.570 -5.755 RESID 12 (I): HA 4.328 4.328 4.273 0.055 RESID 12 (I): C 175.013 175.013 175.689 -0.676 RESID 12 (I): CA 62.166 62.166 59.578 2.588 RESID 12 (I): CB 44.290 44.290 38.465 5.825 RESID 12 (I): H 7.693 7.693 8.669 -0.976 RESID 13 (T): N 121.186 121.186 120.880 0.306 RESID 13 (T): HA 4.840 4.840 4.881 -0.041 RESID 13 (T): C 172.625 172.625 173.572 -0.947 RESID 13 (T): CA 62.297 62.297 61.672 0.625 RESID 13 (T): CB 71.585 71.585 69.722 1.863 RESID 13 (T): H 8.363 8.363 8.867 -0.504 RESID 14 (G): N 110.785 110.785 111.993 -1.208 RESID 14 (G): C 170.040 170.040 171.905 -1.865 RESID 14 (G): CA 44.390 44.390 42.930 1.460 RESID 14 (G): H 7.993 7.993 9.098 -1.105 RESID 15 (I): N 119.088 119.088 120.489 -1.401 RESID 15 (I): HA 5.125 5.125 5.132 -0.007 RESID 15 (I): C 176.359 176.359 175.920 0.439 RESID 15 (I): CA 58.614 58.614 60.348 -1.734 RESID 15 (I): CB 38.639 38.639 38.840 -0.201 RESID 15 (I): H 7.973 7.973 8.528 -0.555 RESID 16 (D): N 126.633 126.633 127.757 -1.124 RESID 16 (D): HA 5.849 5.849 5.478 0.371 RESID 16 (D): C 179.190 179.190 178.280 0.910 RESID 16 (D): CA 52.880 52.880 52.923 -0.043 RESID 16 (D): CB 42.275 42.275 42.564 -0.289 RESID 16 (D): H 9.335 9.335 9.005 0.330 RESID 17 (L): N 116.648 116.648 119.188 -2.540 RESID 17 (L): HA 4.174 4.174 3.921 0.253 RESID 17 (L): C 178.432 178.432 179.016 -0.584 RESID 17 (L): CA 57.981 57.981 57.664 0.316 RESID 17 (L): CB 42.986 42.986 41.532 1.454 RESID 17 (L): H 8.071 8.071 8.742 -0.671 RESID 18 (K): N 117.401 117.401 118.065 -0.664 RESID 18 (K): HA 4.509 4.509 4.119 0.390 RESID 18 (K): C 176.793 176.793 177.508 -0.715 RESID 18 (K): CA 55.435 55.435 57.834 -2.400 RESID 18 (K): CB 33.063 33.063 32.713 0.350 RESID 18 (K): H 8.207 8.207 8.779 -0.572 RESID 19 (G): N 108.061 108.061 106.811 1.250 RESID 19 (G): C 174.649 174.649 174.008 0.641 RESID 19 (G): CA 45.597 45.597 44.894 0.703 RESID 19 (G): H 8.099 8.099 8.173 -0.074 RESID 20 (N): N 121.012 121.012 119.334 1.678 RESID 20 (N): HA 4.905 4.905 5.005 -0.100 RESID 20 (N): C 174.827 174.827 174.570 0.257 RESID 20 (N): CA 52.467 52.467 52.142 0.325 RESID 20 (N): CB 39.676 39.676 41.483 -1.807 RESID 20 (N): H 8.945 8.945 8.371 0.574 RESID 21 (S): N 117.285 117.285 117.367 -0.082 RESID 21 (S): HA 5.000 5.000 4.908 0.092 RESID 21 (S): C 174.911 174.911 174.259 0.652 RESID 21 (S): CA 58.730 58.730 58.578 0.152 RESID 21 (S): CB 63.162 63.162 62.714 0.448 RESID 21 (S): H 8.740 8.740 8.621 0.119 RESID 22 (V): N 128.665 128.665 128.134 0.531 RESID 22 (V): HA 4.380 4.380 4.306 0.074 RESID 22 (V): C 176.276 176.276 175.399 0.877 RESID 22 (V): CA 62.953 62.953 61.816 1.137 RESID 22 (V): CB 35.582 35.582 34.296 1.286 RESID 22 (V): H 9.125 9.125 8.942 0.183 RESID 23 (S): N 127.457 127.457 122.002 5.455 RESID 23 (S): HA 5.878 5.878 5.535 0.343 RESID 23 (S): C 174.436 174.436 175.794 -1.358 RESID 23 (S): CA 57.101 57.101 56.238 0.863 RESID 23 (S): CB 66.078 66.078 64.656 1.422 RESID 23 (S): H 8.971 8.971 8.824 0.147 RESID 24 (L): N 126.734 126.734 122.773 3.961 RESID 24 (L): HA 3.467 3.467 3.929 -0.462 RESID 24 (L): C 179.852 179.852 177.539 2.313 RESID 24 (L): CA 58.203 58.203 57.076 1.127 RESID 24 (L): CB 41.978 41.978 42.018 -0.040 RESID 24 (L): H 8.450 8.450 8.276 0.174 RESID 25 (N): N 115.642 115.642 116.479 -0.837 RESID 25 (N): HA 4.242 4.242 4.423 -0.181 RESID 25 (N): C 176.246 176.246 176.396 -0.150 RESID 25 (N): CA 55.370 55.370 55.346 0.024 RESID 25 (N): CB 38.771 38.771 37.538 1.233 RESID 25 (N): H 8.505 8.505 8.798 -0.293 RESID 26 (D): N 119.722 119.722 120.490 -0.768 RESID 26 (D): HA 4.205 4.205 4.255 -0.050 RESID 26 (D): C 176.708 176.708 176.294 0.414 RESID 26 (D): CA 56.525 56.525 56.425 0.101 RESID 26 (D): CB 39.280 39.280 40.215 -0.935 RESID 26 (D): H 7.731 7.731 7.909 -0.178 RESID 27 (F): N 116.827 116.827 115.748 1.079 RESID 27 (F): HA 4.480 4.480 4.650 -0.170 RESID 27 (F): C 174.227 174.227 174.987 -0.760 RESID 27 (F): CA 57.071 57.071 56.959 0.112 RESID 27 (F): CB 39.719 39.719 39.723 -0.004 RESID 27 (F): H 7.390 7.390 7.437 -0.047 RESID 28 (K): N 120.357 120.357 123.145 -2.788 RESID 28 (K): HA 4.387 4.387 4.279 0.108 RESID 28 (K): C 177.845 177.845 176.234 1.611 RESID 28 (K): CA 58.002 58.002 56.491 1.511 RESID 28 (K): CB 32.544 32.544 30.548 1.996 RESID 28 (K): H 6.883 6.883 7.475 -0.592 RESID 29 (G): N 112.653 112.653 109.804 2.849 RESID 29 (G): C 173.799 173.799 173.661 0.138 RESID 29 (G): CA 44.988 44.988 45.184 -0.196 RESID 29 (G): H 8.930 8.930 8.334 0.596 RESID 30 (K): N 120.516 120.516 118.293 2.223 RESID 30 (K): HA 4.635 4.635 4.499 0.136 RESID 30 (K): C 176.505 176.505 174.536 1.969 RESID 30 (K): CA 55.180 55.180 54.999 0.181 RESID 30 (K): CB 34.857 34.857 36.422 -1.565 RESID 30 (K): H 8.098 8.098 7.359 0.739 RESID 31 (Y): N 117.383 117.383 119.525 -2.142 RESID 31 (Y): HA 4.654 4.654 4.741 -0.087 RESID 31 (Y): C 175.551 175.551 176.066 -0.515 RESID 31 (Y): CA 60.165 60.165 58.894 1.271 RESID 31 (Y): CB 41.193 41.193 38.494 2.699 RESID 31 (Y): H 8.263 8.263 8.889 -0.626 RESID 32 (V): N 120.900 120.900 125.418 -4.518 RESID 32 (V): HA 4.439 4.439 4.525 -0.086 RESID 32 (V): C 175.975 175.975 174.786 1.189 RESID 32 (V): CA 59.706 59.706 61.311 -1.605 RESID 32 (V): CB 35.507 35.507 32.803 2.704 RESID 32 (V): H 9.244 9.244 9.311 -0.067 RESID 33 (L): N 130.058 130.058 131.521 -1.463 RESID 33 (L): HA 5.173 5.173 5.085 0.088 RESID 33 (L): C 174.693 174.693 175.263 -0.570 RESID 33 (L): CA 53.348 53.348 53.389 -0.041 RESID 33 (L): CB 44.321 44.321 43.392 0.928 RESID 33 (L): H 8.161 8.161 8.767 -0.606 RESID 34 (V): N 129.232 129.232 129.760 -0.528 RESID 34 (V): HA 4.982 4.982 4.798 0.184 RESID 34 (V): C 174.285 174.285 174.850 -0.565 RESID 34 (V): CA 61.506 61.506 61.900 -0.394 RESID 34 (V): CB 32.378 32.378 32.371 0.007 RESID 34 (V): H 9.296 9.296 9.277 0.019 RESID 35 (D): N 123.675 123.675 128.406 -4.731 RESID 35 (D): HA 5.349 5.349 5.031 0.318 RESID 35 (D): C 174.258 174.258 175.503 -1.245 RESID 35 (D): CA 51.054 51.054 52.473 -1.419 RESID 35 (D): CB 40.462 40.462 41.648 -1.186 RESID 35 (D): H 8.015 8.015 8.389 -0.374 RESID 36 (F): N 126.959 126.959 127.065 -0.106 RESID 36 (F): HA 5.935 5.935 5.204 0.731 RESID 36 (F): C 175.432 175.432 175.746 -0.314 RESID 36 (F): CA 58.095 58.095 58.417 -0.322 RESID 36 (F): CB 40.030 40.030 39.510 0.520 RESID 36 (F): H 9.171 9.171 8.933 0.238 RESID 37 (W): N 120.839 120.839 123.385 -2.546 RESID 37 (W): HA 5.757 5.757 5.266 0.491 RESID 37 (W): C 172.412 172.412 173.168 -0.756 RESID 37 (W): CA 55.909 55.909 55.843 0.066 RESID 37 (W): CB 32.680 32.680 33.056 -0.376 RESID 37 (W): H 9.280 9.280 8.966 0.314 RESID 38 (F): N 109.215 109.215 112.201 -2.986 RESID 38 (F): HA 3.933 3.933 4.435 -0.502 RESID 38 (F): C 176.141 176.141 174.257 1.884 RESID 38 (F): CA 57.011 57.011 56.395 0.617 RESID 38 (F): CB 39.619 39.619 40.466 -0.847 RESID 38 (F): H 7.062 7.062 7.994 -0.932 RESID 39 (A): N 125.193 125.193 124.332 0.861 RESID 39 (A): HA 4.065 4.065 4.193 -0.128 RESID 39 (A): C 179.349 179.349 178.293 1.056 RESID 39 (A): CA 56.064 56.064 55.419 0.645 RESID 39 (A): CB 19.897 19.897 18.791 1.106 RESID 39 (A): H 10.355 10.355 9.548 0.807 RESID 40 (G): N 103.437 103.437 104.927 -1.490 RESID 40 (G): C 172.732 172.732 174.414 -1.682 RESID 40 (G): CA 44.936 44.936 45.974 -1.038 RESID 40 (G): H 8.583 8.583 8.648 -0.065 RESID 41 (C): N 124.859 124.859 119.293 5.566 RESID 41 (C): HA 4.404 4.404 4.343 0.061 RESID 41 (C): C 176.620 176.620 174.761 1.859 RESID 41 (C): CA 58.375 58.375 56.252 2.123 RESID 41 (C): CB 28.376 28.376 26.189 2.187 RESID 41 (C): H 6.946 6.946 6.577 0.369 RESID 42 (S): HA 4.040 4.040 4.173 -0.133 RESID 42 (S): CA 61.552 61.552 60.126 1.426 RESID 42 (S): CB 62.675 62.675 62.530 0.145 RESID 43 (W): N 129.748 129.748 121.689 8.059 RESID 43 (W): HA 4.549 4.549 4.523 0.026 RESID 43 (W): C 180.400 180.400 178.249 2.151 RESID 43 (W): CA 60.249 60.249 59.285 0.964 RESID 43 (W): CB 29.592 29.592 29.328 0.264 RESID 44 (C): N 124.462 124.462 115.475 8.987 RESID 44 (C): HA 4.251 4.251 4.491 -0.240 RESID 44 (C): C 178.643 178.643 177.446 1.197 RESID 44 (C): CA 64.849 64.849 60.407 4.442 RESID 44 (C): CB 29.422 29.422 27.629 1.793 RESID 44 (C): H 9.591 9.591 7.831 1.760 RESID 45 (R): N 117.248 117.248 119.438 -2.190 RESID 45 (R): HA 4.176 4.176 4.388 -0.212 RESID 45 (R): C 180.302 180.302 176.934 3.368 RESID 45 (R): CA 56.943 56.943 56.389 0.554 RESID 45 (R): CB 27.631 27.631 29.236 -1.605 RESID 45 (R): H 7.955 7.955 7.667 0.288 RESID 46 (K): N 120.318 120.318 117.898 2.420 RESID 46 (K): HA 4.272 4.272 4.320 -0.048 RESID 46 (K): C 177.755 177.755 177.531 0.224 RESID 46 (K): CA 58.769 58.769 57.423 1.346 RESID 46 (K): CB 33.157 33.157 32.675 0.482 RESID 46 (K): H 8.129 8.129 7.592 0.537 RESID 47 (E): N 114.278 114.278 117.866 -3.588 RESID 47 (E): HA 4.891 4.891 4.819 0.072 RESID 47 (E): C 178.701 178.701 178.043 0.658 RESID 47 (E): CA 56.554 56.554 57.766 -1.212 RESID 47 (E): CB 29.766 29.766 30.023 -0.257 RESID 47 (E): H 7.386 7.386 7.729 -0.343 RESID 48 (T): N 115.665 115.665 117.207 -1.542 RESID 48 (T): HA 4.048 4.048 4.250 -0.202 RESID 48 (T): C 172.392 172.392 174.467 -2.075 RESID 48 (T): CA 69.426 69.426 68.948 0.478 RESID 48 (T): CB 66.906 66.906 66.458 0.448 RESID 48 (T): H 7.810 7.810 7.642 0.168 RESID 49 (P): HA 4.289 4.289 4.219 0.070 RESID 49 (P): C 179.828 179.828 178.864 0.964 RESID 49 (P): CA 66.599 66.599 65.976 0.623 RESID 49 (P): CB 31.034 31.034 30.870 0.164 RESID 50 (Y): N 116.950 116.950 116.973 -0.023 RESID 50 (Y): HA 4.138 4.138 4.362 -0.224 RESID 50 (Y): C 179.488 179.488 178.521 0.967 RESID 50 (Y): CA 61.135 61.135 61.684 -0.549 RESID 50 (Y): CB 38.301 38.301 37.750 0.551 RESID 50 (Y): H 7.071 7.071 7.169 -0.098 RESID 51 (L): N 123.989 123.989 120.364 3.625 RESID 51 (L): HA 3.670 3.670 3.894 -0.224 RESID 51 (L): C 178.072 178.072 179.130 -1.058 RESID 51 (L): CA 58.676 58.676 58.094 0.581 RESID 51 (L): CB 42.617 42.617 41.581 1.036 RESID 51 (L): H 8.243 8.243 8.639 -0.396 RESID 52 (L): N 119.857 119.857 120.110 -0.253 RESID 52 (L): HA 4.327 4.327 4.311 0.016 RESID 52 (L): C 178.704 178.704 178.162 0.542 RESID 52 (L): CA 58.575 58.575 58.602 -0.027 RESID 52 (L): CB 42.738 42.738 41.807 0.931 RESID 52 (L): H 9.085 9.085 8.954 0.131 RESID 53 (K): N 118.658 118.658 119.159 -0.501 RESID 53 (K): HA 4.109 4.109 3.967 0.142 RESID 53 (K): C 179.786 179.786 179.016 0.770 RESID 53 (K): CA 59.721 59.721 59.982 -0.261 RESID 53 (K): CB 33.159 33.159 32.217 0.943 RESID 53 (K): H 7.807 7.807 8.260 -0.453 RESID 54 (T): N 116.869 116.869 116.240 0.629 RESID 54 (T): HA 3.965 3.965 4.540 -0.575 RESID 54 (T): C 175.328 175.328 176.942 -1.614 RESID 54 (T): CA 67.683 67.683 66.870 0.813 RESID 54 (T): CB 68.452 68.452 68.861 -0.409 RESID 54 (T): H 7.771 7.771 8.276 -0.505 RESID 55 (Y): N 122.202 122.202 123.212 -1.010 RESID 55 (Y): HA 4.272 4.272 4.260 0.012 RESID 55 (Y): C 176.809 176.809 177.487 -0.678 RESID 55 (Y): CA 62.737 62.737 61.898 0.839 RESID 55 (Y): CB 39.280 39.280 38.383 0.897 RESID 55 (Y): H 9.145 9.145 8.770 0.375 RESID 56 (N): N 113.858 113.858 116.450 -2.592 RESID 56 (N): HA 4.263 4.263 4.250 0.013 RESID 56 (N): C 177.427 177.427 177.055 0.372 RESID 56 (N): CA 55.930 55.930 56.644 -0.714 RESID 56 (N): CB 37.954 37.954 38.625 -0.671 RESID 56 (N): H 8.850 8.850 8.446 0.404 RESID 57 (A): N 118.829 118.829 120.459 -1.630 RESID 57 (A): HA 4.064 4.064 4.060 0.004 RESID 57 (A): C 180.445 180.445 178.443 2.002 RESID 57 (A): CA 54.351 54.351 54.305 0.046 RESID 57 (A): CB 19.194 19.194 19.042 0.152 RESID 57 (A): H 7.436 7.436 7.704 -0.268 RESID 58 (F): N 112.082 112.082 115.501 -3.419 RESID 58 (F): HA 4.921 4.921 4.692 0.229 RESID 58 (F): C 176.999 176.999 174.873 2.126 RESID 58 (F): CA 58.067 58.067 57.286 0.781 RESID 58 (F): CB 40.490 40.490 40.545 -0.055 RESID 58 (F): H 7.480 7.480 7.754 -0.274 RESID 59 (K): N 120.666 120.666 120.284 0.382 RESID 59 (K): HA 4.803 4.803 4.490 0.313 RESID 59 (K): C 177.157 177.157 177.944 -0.787 RESID 59 (K): CA 59.081 59.081 57.539 1.542 RESID 59 (K): CB 30.568 30.568 32.558 -1.990 RESID 59 (K): H 8.411 8.411 7.837 0.574 RESID 60 (D): N 118.908 118.908 118.580 0.328 RESID 60 (D): HA 5.125 5.125 4.223 0.902 RESID 60 (D): C 176.889 176.889 177.424 -0.535 RESID 60 (D): CA 54.649 54.649 57.772 -3.123 RESID 60 (D): CB 40.712 40.712 39.282 1.430 RESID 60 (D): H 8.574 8.574 9.017 -0.443 RESID 61 (K): N 121.021 121.021 121.400 -0.379 RESID 61 (K): HA 4.714 4.714 4.163 0.551 RESID 61 (K): C 175.968 175.968 178.329 -2.361 RESID 61 (K): CA 55.137 55.137 58.728 -3.591 RESID 61 (K): CB 33.078 33.078 32.825 0.252 RESID 61 (K): H 8.278 8.278 8.444 -0.166 RESID 62 (G): C 173.837 173.837 172.748 1.089 RESID 62 (G): CA 47.050 47.050 45.074 1.976 RESID 63 (F): N 120.476 120.476 121.857 -1.381 RESID 63 (F): HA 6.033 6.033 5.777 0.256 RESID 63 (F): C 173.613 173.613 173.203 0.410 RESID 63 (F): CA 55.850 55.850 56.622 -0.772 RESID 63 (F): CB 42.675 42.675 42.944 -0.269 RESID 63 (F): H 7.413 7.413 7.751 -0.338 RESID 64 (T): N 119.903 119.903 118.621 1.282 RESID 64 (T): HA 4.097 4.097 4.691 -0.594 RESID 64 (T): C 170.397 170.397 172.156 -1.759 RESID 64 (T): CA 60.261 60.261 59.942 0.319 RESID 64 (T): CB 69.507 69.507 71.388 -1.881 RESID 64 (T): H 7.665 7.665 8.576 -0.911 RESID 65 (I): N 117.277 117.277 125.185 -7.908 RESID 65 (I): HA 4.476 4.476 4.269 0.207 RESID 65 (I): C 173.056 173.056 173.971 -0.915 RESID 65 (I): CA 59.708 59.708 60.599 -0.891 RESID 65 (I): CB 39.845 39.845 38.863 0.982 RESID 65 (I): H 7.321 7.321 8.560 -1.239 RESID 66 (Y): N 131.968 131.968 129.316 2.652 RESID 66 (Y): HA 5.247 5.247 5.149 0.098 RESID 66 (Y): C 174.074 174.074 174.763 -0.689 RESID 66 (Y): CA 54.965 54.965 55.715 -0.750 RESID 66 (Y): CB 41.117 41.117 40.675 0.442 RESID 66 (Y): H 9.038 9.038 9.175 -0.137 RESID 67 (G): N 114.364 114.364 115.383 -1.019 RESID 67 (G): C 172.461 172.461 172.575 -0.114 RESID 67 (G): CA 45.000 45.000 44.356 0.644 RESID 67 (G): H 9.188 9.188 9.142 0.046 RESID 68 (V): N 126.938 126.938 123.171 3.767 RESID 68 (V): HA 4.136 4.136 4.931 -0.795 RESID 68 (V): C 173.822 173.822 174.853 -1.031 RESID 68 (V): CA 61.498 61.498 59.930 1.568 RESID 68 (V): CB 33.558 33.558 31.666 1.892 RESID 68 (V): H 9.309 9.309 8.616 0.693 RESID 69 (S): N 118.813 118.813 123.705 -4.892 RESID 69 (S): HA 5.527 5.527 4.893 0.634 RESID 69 (S): C 175.753 175.753 173.713 2.040 RESID 69 (S): CA 54.407 54.407 57.247 -2.840 RESID 69 (S): CB 63.630 63.630 65.159 -1.529 RESID 69 (S): H 8.124 8.124 9.055 -0.931 RESID 70 (T): N 113.861 113.861 118.142 -4.281 RESID 70 (T): HA 4.381 4.381 4.461 -0.080 RESID 70 (T): C 175.001 175.001 172.971 2.030 RESID 70 (T): CA 60.259 60.259 59.711 0.548 RESID 70 (T): CB 67.291 67.291 68.894 -1.603 RESID 70 (T): H 7.656 7.656 7.801 -0.145 RESID 71 (D): N 125.133 125.133 122.434 2.699 RESID 71 (D): HA 4.070 4.070 4.412 -0.342 RESID 71 (D): C 175.685 175.685 176.694 -1.009 RESID 71 (D): CA 57.612 57.612 55.885 1.727 RESID 71 (D): CB 42.369 42.369 41.291 1.078 RESID 71 (D): H 8.931 8.931 7.813 1.118 RESID 72 (R): N 118.814 118.814 117.770 1.044 RESID 72 (R): HA 4.195 4.195 4.125 0.070 RESID 72 (R): C 177.300 177.300 177.028 0.272 RESID 72 (R): CA 56.809 56.809 57.041 -0.232 RESID 72 (R): CB 31.111 31.111 30.947 0.164 RESID 72 (R): H 8.057 8.057 8.311 -0.254 RESID 73 (R): N 118.174 118.174 118.075 0.099 RESID 73 (R): HA 4.754 4.754 4.541 0.213 RESID 73 (R): C 176.503 176.503 176.269 0.234 RESID 73 (R): CA 54.536 54.536 54.129 0.407 RESID 73 (R): CB 31.028 31.028 32.620 -1.592 RESID 73 (R): H 8.639 8.639 8.176 0.463 RESID 74 (E): N 127.609 127.609 124.336 3.273 RESID 74 (E): HA 4.079 4.079 4.195 -0.116 RESID 74 (E): C 178.107 178.107 177.870 0.237 RESID 74 (E): CA 59.785 59.785 60.587 -0.802 RESID 74 (E): CB 30.098 30.098 29.857 0.241 RESID 74 (E): H 9.129 9.129 9.074 0.055 RESID 75 (E): N 117.874 117.874 118.843 -0.969 RESID 75 (E): HA 4.100 4.100 4.117 -0.017 RESID 75 (E): C 178.993 178.993 178.167 0.826 RESID 75 (E): CA 60.127 60.127 60.444 -0.318 RESID 75 (E): CB 29.291 29.291 28.746 0.545 RESID 75 (E): H 9.745 9.745 8.923 0.822 RESID 76 (D): N 119.182 119.182 119.128 0.054 RESID 76 (D): HA 4.366 4.366 4.462 -0.096 RESID 76 (D): C 178.107 178.107 178.202 -0.095 RESID 76 (D): CA 56.973 56.973 56.330 0.644 RESID 76 (D): CB 40.520 40.520 39.802 0.718 RESID 76 (D): H 7.004 7.004 8.403 -1.399 RESID 77 (W): N 123.008 123.008 123.468 -0.460 RESID 77 (W): HA 4.149 4.149 4.161 -0.012 RESID 77 (W): C 176.236 176.236 178.182 -1.946 RESID 77 (W): CA 60.483 60.483 61.103 -0.620 RESID 77 (W): CB 28.535 28.535 29.471 -0.936 RESID 77 (W): H 7.112 7.112 8.319 -1.207 RESID 78 (K): N 115.727 115.727 118.142 -2.415 RESID 78 (K): HA 3.245 3.245 3.475 -0.230 RESID 78 (K): C 179.426 179.426 178.766 0.660 RESID 78 (K): CA 60.432 60.432 59.274 1.158 RESID 78 (K): CB 32.745 32.745 31.848 0.897 RESID 78 (K): H 8.431 8.431 8.455 -0.024 RESID 79 (K): N 118.321 118.321 119.652 -1.331 RESID 79 (K): HA 4.020 4.020 3.916 0.104 RESID 79 (K): C 178.239 178.239 178.622 -0.383 RESID 79 (K): CA 59.067 59.067 59.446 -0.379 RESID 79 (K): CB 32.463 32.463 32.495 -0.032 RESID 79 (K): H 7.690 7.690 7.905 -0.215 RESID 80 (A): N 120.679 120.679 122.526 -1.847 RESID 80 (A): HA 4.155 4.155 4.285 -0.130 RESID 80 (A): C 178.811 178.811 179.960 -1.149 RESID 80 (A): CA 55.087 55.087 54.895 0.193 RESID 80 (A): CB 18.758 18.758 18.558 0.200 RESID 80 (A): H 7.560 7.560 8.389 -0.829 RESID 81 (I): N 118.019 118.019 119.025 -1.006 RESID 81 (I): HA 3.402 3.402 3.581 -0.179 RESID 81 (I): C 178.113 178.113 178.371 -0.258 RESID 81 (I): CA 64.520 64.520 63.262 1.258 RESID 81 (I): CB 38.204 38.204 36.335 1.869 RESID 81 (I): H 7.514 7.514 8.121 -0.607 RESID 82 (E): N 117.252 117.252 120.078 -2.826 RESID 82 (E): HA 4.094 4.094 3.921 0.173 RESID 82 (E): C 179.558 179.558 178.522 1.036 RESID 82 (E): CA 58.580 58.580 58.559 0.021 RESID 82 (E): CB 29.383 29.383 29.146 0.237 RESID 82 (E): H 7.401 7.401 7.647 -0.246 RESID 83 (E): N 119.340 119.340 118.738 0.602 RESID 83 (E): HA 3.898 3.898 4.067 -0.169 RESID 83 (E): C 178.740 178.740 178.290 0.450 RESID 83 (E): CA 58.999 58.999 58.422 0.577 RESID 83 (E): CB 29.920 29.920 29.798 0.122 RESID 83 (E): H 8.191 8.191 7.650 0.541 RESID 84 (D): N 118.449 118.449 117.021 1.428 RESID 84 (D): HA 4.274 4.274 4.356 -0.082 RESID 84 (D): C 175.597 175.597 176.165 -0.568 RESID 84 (D): CA 55.047 55.047 54.911 0.136 RESID 84 (D): CB 39.896 39.896 40.994 -1.098 RESID 84 (D): H 8.252 8.252 8.191 0.061 RESID 85 (K): N 116.410 116.410 115.097 1.313 RESID 85 (K): HA 3.173 3.173 3.453 -0.280 RESID 85 (K): C 176.856 176.856 175.180 1.676 RESID 85 (K): CA 55.973 55.973 56.771 -0.798 RESID 85 (K): CB 28.868 28.868 29.313 -0.445 RESID 85 (K): H 7.890 7.890 7.762 0.128 RESID 86 (S): N 112.295 112.295 114.214 -1.919 RESID 86 (S): HA 3.139 3.139 3.752 -0.613 RESID 86 (S): C 175.805 175.805 172.857 2.948 RESID 86 (S): CA 53.637 53.637 56.741 -3.104 RESID 86 (S): CB 60.736 60.736 61.177 -0.441 RESID 86 (S): H 7.327 7.327 7.187 0.140 RESID 87 (Y): N 120.962 120.962 125.605 -4.643 RESID 87 (Y): HA 4.305 4.305 4.124 0.181 RESID 87 (Y): C 177.064 177.064 174.870 2.194 RESID 87 (Y): CA 57.223 57.223 58.371 -1.148 RESID 87 (Y): CB 36.353 36.353 37.033 -0.680 RESID 87 (Y): H 6.933 6.933 7.523 -0.590 RESID 88 (W): N 118.597 118.597 121.451 -2.854 RESID 88 (W): HA 4.851 4.851 4.731 0.120 RESID 88 (W): C 175.456 175.456 174.593 0.863 RESID 88 (W): CA 56.236 56.236 54.755 1.481 RESID 88 (W): CB 25.727 25.727 29.197 -3.470 RESID 88 (W): H 6.552 6.552 7.223 -0.671 RESID 89 (N): N 118.067 118.067 120.820 -2.753 RESID 89 (N): HA 5.049 5.049 4.795 0.254 RESID 89 (N): C 173.773 173.773 174.392 -0.619 RESID 89 (N): CA 55.456 55.456 53.412 2.044 RESID 89 (N): CB 39.197 39.197 37.794 1.403 RESID 89 (N): H 7.864 7.864 8.530 -0.666 RESID 90 (Q): N 125.392 125.392 122.570 2.822 RESID 90 (Q): HA 5.497 5.497 5.294 0.203 RESID 90 (Q): C 176.491 176.491 175.805 0.686 RESID 90 (Q): CA 55.460 55.460 55.715 -0.255 RESID 90 (Q): CB 31.227 31.227 30.910 0.317 RESID 90 (Q): H 7.904 7.904 8.089 -0.185 RESID 91 (V): N 114.434 114.434 117.833 -3.399 RESID 91 (V): HA 5.480 5.480 4.895 0.585 RESID 91 (V): C 174.248 174.248 173.330 0.918 RESID 91 (V): CA 59.006 59.006 59.448 -0.442 RESID 91 (V): CB 36.638 36.638 34.644 1.994 RESID 91 (V): H 9.585 9.585 9.191 0.394 RESID 92 (L): N 126.910 126.910 126.554 0.356 RESID 92 (L): HA 4.069 4.069 4.340 -0.271 RESID 92 (L): C 177.696 177.696 176.118 1.578 RESID 92 (L): CA 52.844 52.844 52.614 0.230 RESID 92 (L): CB 42.947 42.947 42.263 0.684 RESID 92 (L): H 8.941 8.941 8.637 0.304 RESID 93 (L): N 125.673 125.673 129.016 -3.343 RESID 93 (L): HA 4.400 4.400 4.232 0.168 RESID 93 (L): C 177.291 177.291 176.409 0.882 RESID 93 (L): CA 54.951 54.951 55.391 -0.440 RESID 93 (L): CB 43.179 43.179 41.331 1.848 RESID 93 (L): H 8.038 8.038 8.939 -0.901 RESID 94 (Q): N 122.206 122.206 123.647 -1.441 RESID 94 (Q): HA 4.237 4.237 4.078 0.159 RESID 94 (Q): C 178.246 178.246 177.067 1.179 RESID 94 (Q): CA 55.775 55.775 56.336 -0.561 RESID 94 (Q): CB 29.255 29.255 29.744 -0.489 RESID 94 (Q): H 9.298 9.298 8.526 0.772 RESID 95 (K): N 122.668 122.668 120.850 1.818 RESID 95 (K): HA 3.966 3.966 3.972 -0.006 RESID 95 (K): C 178.787 178.787 178.316 0.471 RESID 95 (K): CA 60.072 60.072 59.510 0.562 RESID 95 (K): CB 32.465 32.465 32.028 0.438 RESID 95 (K): H 8.645 8.645 8.673 -0.028 RESID 96 (D): N 116.775 116.775 118.897 -2.122 RESID 96 (D): HA 4.580 4.580 4.528 0.052 RESID 96 (D): C 176.220 176.220 177.957 -1.737 RESID 96 (D): CA 56.346 56.346 56.503 -0.157 RESID 96 (D): CB 40.557 40.557 40.448 0.109 RESID 96 (D): H 8.606 8.606 8.347 0.259 RESID 97 (D): N 118.213 118.213 121.990 -3.777 RESID 97 (D): HA 4.927 4.927 4.317 0.610 RESID 97 (D): C 176.954 176.954 177.955 -1.001 RESID 97 (D): CA 55.359 55.359 57.000 -1.641 RESID 97 (D): CB 42.324 42.324 40.659 1.665 RESID 97 (D): H 7.988 7.988 8.398 -0.409 RESID 98 (V): N 118.907 118.907 119.882 -0.975 RESID 98 (V): HA 3.416 3.416 3.532 -0.116 RESID 98 (V): C 176.470 176.470 177.644 -1.174 RESID 98 (V): CA 67.778 67.778 66.311 1.467 RESID 98 (V): CB 32.391 32.391 31.436 0.954 RESID 98 (V): H 7.098 7.098 8.358 -1.260 RESID 99 (K): N 117.909 117.909 119.485 -1.576 RESID 99 (K): HA 3.943 3.943 3.942 0.001 RESID 99 (K): C 178.762 178.762 178.739 0.023 RESID 99 (K): CA 60.145 60.145 60.236 -0.091 RESID 99 (K): CB 32.012 32.012 32.005 0.007 RESID 99 (K): H 8.304 8.304 7.805 0.499 RESID 100 (D): N 117.843 117.843 118.577 -0.734 RESID 100 (D): HA 4.478 4.478 4.393 0.085 RESID 100 (D): C 179.694 179.694 178.962 0.732 RESID 100 (D): CA 57.526 57.526 56.992 0.534 RESID 100 (D): CB 40.828 40.828 40.644 0.184 RESID 100 (D): H 8.024 8.024 7.906 0.118 RESID 101 (V): N 122.202 122.202 120.334 1.868 RESID 101 (V): HA 3.995 3.995 3.947 0.048 RESID 101 (V): C 178.533 178.533 178.447 0.086 RESID 101 (V): CA 67.002 67.002 66.711 0.291 RESID 101 (V): CB 32.037 32.037 31.492 0.545 RESID 101 (V): H 8.205 8.205 7.520 0.685 RESID 102 (L): N 118.798 118.798 119.173 -0.375 RESID 102 (L): HA 3.780 3.780 3.979 -0.199 RESID 102 (L): C 180.254 180.254 179.345 0.909 RESID 102 (L): CA 58.941 58.941 58.070 0.871 RESID 102 (L): CB 40.439 40.439 41.423 -0.984 RESID 102 (L): H 8.422 8.422 7.914 0.508 RESID 103 (E): N 116.915 116.915 119.839 -2.924 RESID 103 (E): HA 4.135 4.135 3.943 0.192 RESID 103 (E): C 180.910 180.910 179.652 1.258 RESID 103 (E): CA 59.403 59.403 59.744 -0.341 RESID 103 (E): CB 29.731 29.731 29.673 0.058 RESID 103 (E): H 8.262 8.262 8.833 -0.571 RESID 104 (S): N 117.866 117.866 115.491 2.375 RESID 104 (S): HA 4.216 4.216 4.134 0.082 RESID 104 (S): C 175.455 175.455 175.459 -0.004 RESID 104 (S): CA 62.019 62.019 61.201 0.818 RESID 104 (S): CB 62.891 62.891 63.423 -0.533 RESID 104 (S): H 8.544 8.544 8.268 0.276 RESID 105 (Y): N 117.278 117.278 116.754 0.524 RESID 105 (Y): HA 4.272 4.272 4.467 -0.195 RESID 105 (Y): C 174.750 174.750 174.867 -0.117 RESID 105 (Y): CA 59.859 59.859 58.492 1.367 RESID 105 (Y): CB 39.711 39.711 37.763 1.948 RESID 105 (Y): H 7.691 7.691 7.366 0.325 RESID 106 (C): N 116.897 116.897 116.418 0.479 RESID 106 (C): HA 3.895 3.895 4.060 -0.165 RESID 106 (C): C 174.056 174.056 173.496 0.560 RESID 106 (C): CA 59.610 59.610 60.154 -0.544 RESID 106 (C): CB 25.032 25.032 25.222 -0.190 RESID 106 (C): H 7.862 7.862 8.246 -0.384 RESID 107 (I): N 118.885 118.885 120.990 -2.105 RESID 107 (I): HA 3.339 3.339 3.776 -0.437 RESID 107 (I): C 176.793 176.793 174.926 1.867 RESID 107 (I): CA 62.745 62.745 59.290 3.455 RESID 107 (I): CB 38.079 38.079 35.468 2.611 RESID 107 (I): H 7.707 7.707 8.387 -0.680 RESID 108 (V): N 123.983 123.983 126.382 -2.399 RESID 108 (V): HA 4.274 4.274 4.111 0.163 RESID 108 (V): C 175.476 175.476 175.396 0.080 RESID 108 (V): CA 61.624 61.624 61.716 -0.092 RESID 108 (V): CB 33.008 33.008 32.214 0.794 RESID 108 (V): H 8.656 8.656 8.415 0.241 RESID 109 (G): N 110.120 110.120 107.312 2.808 RESID 109 (G): C 169.982 169.982 172.564 -2.582 RESID 109 (G): CA 44.603 44.603 45.246 -0.643 RESID 109 (G): H 7.500 7.500 7.380 0.120 RESID 110 (F): N 115.276 115.276 119.552 -4.276 RESID 110 (F): HA 4.774 4.774 5.125 -0.351 RESID 110 (F): C 174.361 174.361 173.818 0.543 RESID 110 (F): CA 55.687 55.687 56.294 -0.607 RESID 110 (F): CB 41.951 41.951 41.291 0.660 RESID 110 (F): H 8.203 8.203 8.489 -0.286 RESID 111 (P): HA 5.359 5.359 5.187 0.172 RESID 111 (P): C 175.691 175.691 175.161 0.530 RESID 111 (P): CA 63.157 63.157 62.471 0.686 RESID 111 (P): CB 35.304 35.304 33.984 1.320 RESID 112 (H): N 123.708 123.708 117.189 6.519 RESID 112 (H): HA 4.963 4.963 4.933 0.030 RESID 112 (H): C 173.649 173.649 173.493 0.156 RESID 112 (H): CA 57.074 57.074 56.003 1.071 RESID 112 (H): CB 32.197 32.197 33.302 -1.105 RESID 112 (H): H 8.952 8.952 8.429 0.523 RESID 113 (I): N 128.596 128.596 124.196 4.400 RESID 113 (I): HA 5.697 5.697 5.416 0.281 RESID 113 (I): C 176.130 176.130 175.109 1.021 RESID 113 (I): CA 60.995 60.995 60.180 0.815 RESID 113 (I): CB 38.055 38.055 39.844 -1.789 RESID 113 (I): H 8.808 8.808 8.658 0.150 RESID 114 (I): N 119.668 119.668 122.401 -2.733 RESID 114 (I): HA 4.973 4.973 4.998 -0.025 RESID 114 (I): C 173.186 173.186 173.687 -0.501 RESID 114 (I): CA 58.730 58.730 58.726 0.004 RESID 114 (I): CB 42.540 42.540 41.816 0.724 RESID 114 (I): H 8.721 8.721 8.857 -0.136 RESID 115 (L): N 122.770 122.770 124.165 -1.395 RESID 115 (L): HA 5.275 5.275 5.275 0.000 RESID 115 (L): C 173.601 173.601 174.909 -1.308 RESID 115 (L): CA 53.782 53.782 53.127 0.655 RESID 115 (L): CB 46.134 46.134 44.798 1.336 RESID 115 (L): H 8.665 8.665 8.891 -0.226 RESID 116 (V): N 130.411 130.411 126.603 3.808 RESID 116 (V): HA 4.858 4.858 4.930 -0.072 RESID 116 (V): C 174.565 174.565 175.376 -0.811 RESID 116 (V): CA 60.804 60.804 59.898 0.906 RESID 116 (V): CB 33.915 33.915 34.217 -0.301 RESID 116 (V): H 9.472 9.472 9.323 0.149 RESID 117 (D): N 127.896 127.896 126.473 1.423 RESID 117 (D): HA 4.392 4.392 4.990 -0.598 RESID 117 (D): C 176.567 176.567 175.554 1.013 RESID 117 (D): CA 52.600 52.600 52.003 0.597 RESID 117 (D): CB 40.584 40.584 41.453 -0.869 RESID 117 (D): H 9.429 9.429 8.454 0.975 RESID 118 (P): HA 4.194 4.194 4.124 0.070 RESID 118 (P): C 177.534 177.534 178.730 -1.196 RESID 118 (P): CA 65.165 65.165 65.520 -0.355 RESID 118 (P): CB 32.813 32.813 31.957 0.856 RESID 119 (E): N 114.015 114.015 117.040 -3.025 RESID 119 (E): HA 4.339 4.339 4.059 0.280 RESID 119 (E): C 176.722 176.722 177.349 -0.627 RESID 119 (E): CA 55.639 55.639 58.130 -2.490 RESID 119 (E): CB 30.577 30.577 30.277 0.299 RESID 119 (E): H 7.733 7.733 8.112 -0.379 RESID 120 (G): N 108.218 108.218 106.610 1.608 RESID 120 (G): C 174.110 174.110 173.208 0.902 RESID 120 (G): CA 45.396 45.396 44.860 0.536 RESID 120 (G): H 8.588 8.588 8.488 0.100 RESID 121 (K): N 121.778 121.778 119.599 2.179 RESID 121 (K): HA 4.859 4.859 5.179 -0.320 RESID 121 (K): C 176.458 176.458 176.122 0.336 RESID 121 (K): CA 54.962 54.962 53.517 1.445 RESID 121 (K): CB 33.452 33.452 34.508 -1.056 RESID 121 (K): H 8.600 8.600 9.134 -0.534 RESID 122 (I): N 122.058 122.058 124.473 -2.415 RESID 122 (I): HA 4.272 4.272 4.190 0.082 RESID 122 (I): C 177.084 177.084 176.746 0.338 RESID 122 (I): CA 62.819 62.819 63.039 -0.220 RESID 122 (I): CB 38.648 38.648 37.110 1.538 RESID 122 (I): H 9.006 9.006 8.844 0.162 RESID 123 (V): N 120.561 120.561 130.282 -9.721 RESID 123 (V): HA 4.755 4.755 3.972 0.783 RESID 123 (V): C 175.584 175.584 175.639 -0.055 RESID 123 (V): CA 61.151 61.151 64.677 -3.526 RESID 123 (V): CB 33.401 33.401 32.152 1.249 RESID 123 (V): H 9.054 9.054 9.025 0.029 RESID 124 (A): N 121.102 121.102 119.983 1.119 RESID 124 (A): HA 4.657 4.657 4.582 0.075 RESID 124 (A): C 174.832 174.832 174.623 0.209 RESID 124 (A): CA 52.460 52.460 51.672 0.788 RESID 124 (A): CB 22.830 22.830 21.411 1.419 RESID 124 (A): H 7.793 7.793 7.363 0.430 RESID 125 (K): N 117.637 117.637 122.079 -4.442 RESID 125 (K): HA 5.033 5.033 4.447 0.586 RESID 125 (K): C 173.417 173.417 175.873 -2.456 RESID 125 (K): CA 55.141 55.141 55.327 -0.186 RESID 125 (K): CB 36.651 36.651 34.628 2.023 RESID 125 (K): H 8.872 8.872 8.505 0.367 RESID 126 (E): N 115.236 115.236 121.407 -6.171 RESID 126 (E): HA 3.998 3.998 4.033 -0.035 RESID 126 (E): C 175.998 175.998 175.641 0.357 RESID 126 (E): CA 56.962 56.962 57.386 -0.423 RESID 126 (E): CB 26.435 26.435 27.427 -0.993 RESID 126 (E): H 7.941 7.941 8.584 -0.643 RESID 127 (L): N 118.584 118.584 120.634 -2.050 RESID 127 (L): HA 4.382 4.382 4.387 -0.005 RESID 127 (L): C 176.766 176.766 175.969 0.797 RESID 127 (L): CA 54.609 54.609 54.456 0.153 RESID 127 (L): CB 43.963 43.963 42.936 1.027 RESID 127 (L): H 7.300 7.300 7.515 -0.215 RESID 128 (R): N 118.625 118.625 118.818 -0.193 RESID 128 (R): HA 4.475 4.475 4.939 -0.464 RESID 128 (R): C 177.113 177.113 177.015 0.098 RESID 128 (R): CA 53.390 53.390 54.013 -0.623 RESID 128 (R): CB 34.612 34.612 33.526 1.086 RESID 128 (R): H 7.929 7.929 8.110 -0.181 RESID 129 (G): N 114.010 114.010 111.328 2.682 RESID 129 (G): C 175.931 175.931 174.477 1.454 RESID 129 (G): CA 45.461 45.461 45.701 -0.240 RESID 129 (G): H 10.649 10.649 9.187 1.462 RESID 130 (D): N 123.975 123.975 123.860 0.115 RESID 130 (D): HA 4.532 4.532 4.461 0.071 RESID 130 (D): C 177.507 177.507 177.501 0.006 RESID 130 (D): CA 57.372 57.372 56.346 1.026 RESID 130 (D): CB 40.903 40.903 40.534 0.369 RESID 130 (D): H 8.540 8.540 8.133 0.407 RESID 131 (D): N 116.806 116.806 121.051 -4.245 RESID 131 (D): HA 4.570 4.570 4.370 0.200 RESID 131 (D): C 179.038 179.038 178.712 0.326 RESID 131 (D): CA 56.983 56.983 57.254 -0.271 RESID 131 (D): CB 40.934 40.934 40.462 0.472 RESID 131 (D): H 7.907 7.907 7.753 0.154 RESID 132 (L): N 123.869 123.869 120.897 2.972 RESID 132 (L): HA 3.791 3.791 3.855 -0.064 RESID 132 (L): C 176.343 176.343 178.601 -2.258 RESID 132 (L): CA 59.784 59.784 58.775 1.009 RESID 132 (L): CB 41.768 41.768 41.651 0.117 RESID 132 (L): H 7.542 7.542 7.684 -0.142 RESID 133 (Y): N 120.042 120.042 118.765 1.277 RESID 133 (Y): HA 3.996 3.996 3.955 0.041 RESID 133 (Y): C 177.426 177.426 177.716 -0.290 RESID 133 (Y): CA 62.133 62.133 61.986 0.147 RESID 133 (Y): CB 38.576 38.576 38.426 0.150 RESID 133 (Y): H 7.384 7.384 7.467 -0.083 RESID 134 (N): N 114.936 114.936 117.342 -2.406 RESID 134 (N): HA 4.403 4.403 4.398 0.005 RESID 134 (N): C 178.703 178.703 178.066 0.637 RESID 134 (N): CA 55.809 55.809 56.822 -1.013 RESID 134 (N): CB 38.208 38.208 37.943 0.265 RESID 134 (N): H 8.399 8.399 8.916 -0.517 RESID 135 (T): N 117.387 117.387 117.631 -0.244 RESID 135 (T): HA 3.920 3.920 3.935 -0.015 RESID 135 (T): C 175.323 175.323 176.580 -1.257 RESID 135 (T): CA 67.402 67.402 66.477 0.925 RESID 135 (T): CB 68.111 68.111 68.857 -0.746 RESID 135 (T): H 8.265 8.265 8.047 0.218 RESID 136 (V): N 121.207 121.207 121.308 -0.101 RESID 136 (V): HA 3.015 3.015 3.223 -0.208 RESID 136 (V): C 176.457 176.457 176.758 -0.301 RESID 136 (V): CA 68.272 68.272 66.576 1.696 RESID 136 (V): CB 30.941 30.941 30.706 0.235 RESID 136 (V): H 7.595 7.595 7.550 0.045 RESID 137 (E): N 118.266 118.266 119.615 -1.349 RESID 137 (E): HA 2.682 2.682 3.685 -1.003 RESID 137 (E): C 177.482 177.482 178.314 -0.832 RESID 137 (E): CA 59.930 59.930 59.768 0.162 RESID 137 (E): CB 29.782 29.782 29.326 0.456 RESID 137 (E): H 8.114 8.114 8.308 -0.194 RESID 138 (K): N 116.431 116.431 118.506 -2.075 RESID 138 (K): HA 3.768 3.768 4.001 -0.233 RESID 138 (K): C 179.193 179.193 179.118 0.075 RESID 138 (K): CA 59.040 59.040 59.131 -0.091 RESID 138 (K): CB 32.158 32.158 32.451 -0.293 RESID 138 (K): H 7.133 7.133 7.741 -0.608 RESID 139 (F): N 116.336 116.336 118.556 -2.220 RESID 139 (F): HA 4.010 4.010 4.221 -0.211 RESID 139 (F): C 177.855 177.855 176.859 0.996 RESID 139 (F): CA 62.384 62.384 60.892 1.492 RESID 139 (F): CB 39.352 39.352 39.706 -0.354 RESID 139 (F): H 7.338 7.338 7.485 -0.147 RESID 140 (V): N 116.491 116.491 116.133 0.358 RESID 140 (V): HA 3.524 3.524 3.720 -0.196 RESID 140 (V): C 177.747 177.747 177.738 0.009 RESID 140 (V): CA 65.242 65.242 64.662 0.580 RESID 140 (V): CB 31.390 31.390 31.753 -0.364 RESID 140 (V): H 8.332 8.332 8.396 -0.064 RESID 141 (N): N 116.956 116.956 116.779 0.177 RESID 141 (N): HA 4.826 4.826 4.581 0.245 RESID 141 (N): C 176.997 176.997 175.875 1.122 RESID 141 (N): CA 53.677 53.677 55.027 -1.350 RESID 141 (N): CB 38.448 38.448 39.446 -0.998 RESID 141 (N): H 7.862 7.862 7.771 0.091 RESID 142 (G): N 107.938 107.938 107.518 0.420 RESID 142 (G): C 174.336 174.336 173.417 0.919 RESID 142 (G): CA 45.985 45.985 44.672 1.312 RESID 142 (G): H 7.466 7.466 7.646 -0.180 RESID 143 (A): N 123.441 123.441 122.294 1.147 RESID 143 (A): HA 4.341 4.341 4.274 0.067 RESID 143 (A): C 178.212 178.212 177.202 1.010 RESID 143 (A): CA 52.826 52.826 52.918 -0.092 RESID 143 (A): CB 19.244 19.244 18.848 0.396 RESID 143 (A): H 7.950 7.950 8.335 -0.385 RESID 144 (K): N 120.149 120.149 122.367 -2.218 RESID 144 (K): HA 4.295 4.295 4.390 -0.095 RESID 144 (K): C 176.945 176.945 177.170 -0.225 RESID 144 (K): CA 56.519 56.519 56.862 -0.343 RESID 144 (K): CB 33.030 33.030 32.423 0.607 RESID 144 (K): H 8.187 8.187 8.455 -0.268 RESID 145 (E): N 120.992 120.992 120.050 0.942 RESID 145 (E): HA 4.295 4.295 4.383 -0.088 RESID 145 (E): C 177.116 177.116 176.966 0.150 RESID 145 (E): CA 56.903 56.903 57.105 -0.202 RESID 145 (E): CB 30.242 30.242 29.548 0.694 RESID 145 (E): H 8.363 8.363 8.573 -0.210 RESID 146 (G): N 109.467 109.467 109.588 -0.121 RESID 146 (G): C 174.108 174.108 173.840 0.268 RESID 146 (G): CA 45.401 45.401 44.902 0.499 RESID 146 (G): H 8.371 8.371 8.054 0.317 RESID 151 (H): HA 4.609 4.609 4.526 0.083 RESID 151 (H): C 174.258 174.258 173.956 0.302 RESID 151 (H): CA 56.165 56.165 56.540 -0.375 RESID 151 (H): CB 30.833 30.833 30.658 0.175 N HA C CA CB H RESID 3 (L): ----- 0.138 0.766 -0.191 0.410 ----- RESID 4 (A): -1.086 -0.258 2.970 0.824 -0.817 0.219 RESID 5 (T): ----- -0.623 -0.592 1.056 0.078 ----- RESID 6 (G): -1.190 ----- 0.070 -0.178 ----- 0.462 RESID 7 (S): -3.360 -0.140 -0.711 0.918 0.229 -0.341 RESID 8 (V): -2.856 -0.485 0.508 0.198 0.208 -0.023 RESID 9 (A): 1.676 -0.535 0.094 0.996 -1.131 -0.426 RESID 10 (P): ----- -0.070 -0.848 0.197 0.054 ----- RESID 11 (A): 0.404 -0.338 0.457 2.385 -1.141 -0.018 RESID 12 (I): -5.755 0.055 -0.676 2.588 5.825 -0.976 RESID 13 (T): 0.306 -0.041 -0.947 0.625 1.863 -0.504 RESID 14 (G): -1.208 ----- -1.865 1.460 ----- -1.105 RESID 15 (I): -1.401 -0.007 0.439 -1.734 -0.201 -0.555 RESID 16 (D): -1.124 0.371 0.910 -0.043 -0.289 0.330 RESID 17 (L): -2.540 0.253 -0.584 0.316 1.454 -0.671 RESID 18 (K): -0.664 0.390 -0.715 -2.400 0.350 -0.572 RESID 19 (G): 1.250 ----- 0.641 0.703 ----- -0.074 RESID 20 (N): 1.678 -0.100 0.257 0.325 -1.807 0.574 RESID 21 (S): -0.082 0.092 0.652 0.152 0.448 0.119 RESID 22 (V): 0.531 0.074 0.877 1.137 1.286 0.183 RESID 23 (S): 5.455 0.343 -1.358 0.863 1.422 0.147 RESID 24 (L): 3.961 -0.462 2.313 1.127 -0.040 0.174 RESID 25 (N): -0.837 -0.181 -0.150 0.024 1.233 -0.293 RESID 26 (D): -0.768 -0.050 0.414 0.101 -0.935 -0.178 RESID 27 (F): 1.079 -0.170 -0.760 0.112 -0.004 -0.047 RESID 28 (K): -2.788 0.108 1.611 1.511 1.996 -0.592 RESID 29 (G): 2.849 ----- 0.138 -0.196 ----- 0.596 RESID 30 (K): 2.223 0.136 1.969 0.181 -1.565 0.739 RESID 31 (Y): -2.142 -0.087 -0.515 1.271 2.699 -0.626 RESID 32 (V): -4.518 -0.086 1.189 -1.605 2.704 -0.067 RESID 33 (L): -1.463 0.088 -0.570 -0.041 0.928 -0.606 RESID 34 (V): -0.528 0.184 -0.565 -0.394 0.007 0.019 RESID 35 (D): -4.731 0.318 -1.245 -1.419 -1.186 -0.374 RESID 36 (F): -0.106 0.731 -0.314 -0.322 0.520 0.238 RESID 37 (W): -2.546 0.491 -0.756 0.066 -0.376 0.314 RESID 38 (F): -2.986 -0.502 1.884 0.617 -0.847 -0.932 RESID 39 (A): 0.861 -0.128 1.056 0.645 1.106 0.807 RESID 40 (G): -1.490 ----- -1.682 -1.038 ----- -0.065 RESID 41 (C): 5.566 0.061 1.859 2.123 2.187 0.369 RESID 42 (S): ----- -0.133 ----- 1.426 0.145 ----- RESID 43 (W): 8.059 0.026 2.151 0.964 0.264 ----- RESID 44 (C): 8.987 -0.240 1.197 4.442 1.793 1.760 RESID 45 (R): -2.190 -0.212 3.368 0.554 -1.605 0.288 RESID 46 (K): 2.420 -0.048 0.224 1.346 0.482 0.537 RESID 47 (E): -3.588 0.072 0.658 -1.212 -0.257 -0.343 RESID 48 (T): -1.542 -0.202 -2.075 0.478 0.448 0.168 RESID 49 (P): ----- 0.070 0.964 0.623 0.164 ----- RESID 50 (Y): -0.023 -0.224 0.967 -0.549 0.551 -0.098 RESID 51 (L): 3.625 -0.224 -1.058 0.581 1.036 -0.396 RESID 52 (L): -0.253 0.016 0.542 -0.027 0.931 0.131 RESID 53 (K): -0.501 0.142 0.770 -0.261 0.943 -0.453 RESID 54 (T): 0.629 -0.575 -1.614 0.813 -0.409 -0.505 RESID 55 (Y): -1.010 0.012 -0.678 0.839 0.897 0.375 RESID 56 (N): -2.592 0.013 0.372 -0.714 -0.671 0.404 RESID 57 (A): -1.630 0.004 2.002 0.046 0.152 -0.268 RESID 58 (F): -3.419 0.229 2.126 0.781 -0.055 -0.274 RESID 59 (K): 0.382 0.313 -0.787 1.542 -1.990 0.574 RESID 60 (D): 0.328 0.902 -0.535 -3.123 1.430 -0.443 RESID 61 (K): -0.379 0.551 -2.361 -3.591 0.252 -0.166 RESID 62 (G): ----- ----- 1.089 1.976 ----- ----- RESID 63 (F): -1.381 0.256 0.410 -0.772 -0.269 -0.338 RESID 64 (T): 1.282 -0.594 -1.759 0.319 -1.881 -0.911 RESID 65 (I): -7.908 0.207 -0.915 -0.891 0.982 -1.239 RESID 66 (Y): 2.652 0.098 -0.689 -0.750 0.442 -0.137 RESID 67 (G): -1.019 ----- -0.114 0.644 ----- 0.046 RESID 68 (V): 3.767 -0.795 -1.031 1.568 1.892 0.693 RESID 69 (S): -4.892 0.634 2.040 -2.840 -1.529 -0.931 RESID 70 (T): -4.281 -0.080 2.030 0.548 -1.603 -0.145 RESID 71 (D): 2.699 -0.342 -1.009 1.727 1.078 1.118 RESID 72 (R): 1.044 0.070 0.272 -0.232 0.164 -0.254 RESID 73 (R): 0.099 0.213 0.234 0.407 -1.592 0.463 RESID 74 (E): 3.273 -0.116 0.237 -0.802 0.241 0.055 RESID 75 (E): -0.969 -0.017 0.826 -0.318 0.545 0.822 RESID 76 (D): 0.054 -0.096 -0.095 0.644 0.718 -1.399 RESID 77 (W): -0.460 -0.012 -1.946 -0.620 -0.936 -1.207 RESID 78 (K): -2.415 -0.230 0.660 1.158 0.897 -0.024 RESID 79 (K): -1.331 0.104 -0.383 -0.379 -0.032 -0.215 RESID 80 (A): -1.847 -0.130 -1.149 0.193 0.200 -0.829 RESID 81 (I): -1.006 -0.179 -0.258 1.258 1.869 -0.607 RESID 82 (E): -2.826 0.173 1.036 0.021 0.237 -0.246 RESID 83 (E): 0.602 -0.169 0.450 0.577 0.122 0.541 RESID 84 (D): 1.428 -0.082 -0.568 0.136 -1.098 0.061 RESID 85 (K): 1.313 -0.280 1.676 -0.798 -0.445 0.128 RESID 86 (S): -1.919 -0.613 2.948 -3.104 -0.441 0.140 RESID 87 (Y): -4.643 0.181 2.194 -1.148 -0.680 -0.590 RESID 88 (W): -2.854 0.120 0.863 1.481 -3.470 -0.671 RESID 89 (N): -2.753 0.254 -0.619 2.044 1.403 -0.666 RESID 90 (Q): 2.822 0.203 0.686 -0.255 0.317 -0.185 RESID 91 (V): -3.399 0.585 0.918 -0.442 1.994 0.394 RESID 92 (L): 0.356 -0.271 1.578 0.230 0.684 0.304 RESID 93 (L): -3.343 0.168 0.882 -0.440 1.848 -0.901 RESID 94 (Q): -1.441 0.159 1.179 -0.561 -0.489 0.772 RESID 95 (K): 1.818 -0.006 0.471 0.562 0.438 -0.028 RESID 96 (D): -2.122 0.052 -1.737 -0.157 0.109 0.259 RESID 97 (D): -3.777 0.610 -1.001 -1.641 1.665 -0.409 RESID 98 (V): -0.975 -0.116 -1.174 1.467 0.954 -1.260 RESID 99 (K): -1.576 0.001 0.023 -0.091 0.007 0.499 RESID 100 (D): -0.734 0.085 0.732 0.534 0.184 0.118 RESID 101 (V): 1.868 0.048 0.086 0.291 0.545 0.685 RESID 102 (L): -0.375 -0.199 0.909 0.871 -0.984 0.508 RESID 103 (E): -2.924 0.192 1.258 -0.341 0.058 -0.571 RESID 104 (S): 2.375 0.082 -0.004 0.818 -0.533 0.276 RESID 105 (Y): 0.524 -0.195 -0.117 1.367 1.948 0.325 RESID 106 (C): 0.479 -0.165 0.560 -0.544 -0.190 -0.384 RESID 107 (I): -2.105 -0.437 1.867 3.455 2.611 -0.680 RESID 108 (V): -2.399 0.163 0.080 -0.092 0.794 0.241 RESID 109 (G): 2.808 ----- -2.582 -0.643 ----- 0.120 RESID 110 (F): -4.276 -0.351 0.543 -0.607 0.660 -0.286 RESID 111 (P): ----- 0.172 0.530 0.686 1.320 ----- RESID 112 (H): 6.519 0.030 0.156 1.071 -1.105 0.523 RESID 113 (I): 4.400 0.281 1.021 0.815 -1.789 0.150 RESID 114 (I): -2.733 -0.025 -0.501 0.004 0.724 -0.136 RESID 115 (L): -1.395 0.000 -1.308 0.655 1.336 -0.226 RESID 116 (V): 3.808 -0.072 -0.811 0.906 -0.301 0.149 RESID 117 (D): 1.423 -0.598 1.013 0.597 -0.869 0.975 RESID 118 (P): ----- 0.070 -1.196 -0.355 0.856 ----- RESID 119 (E): -3.025 0.280 -0.627 -2.490 0.299 -0.379 RESID 120 (G): 1.608 ----- 0.902 0.536 ----- 0.100 RESID 121 (K): 2.179 -0.320 0.336 1.445 -1.056 -0.534 RESID 122 (I): -2.415 0.082 0.338 -0.220 1.538 0.162 RESID 123 (V): -9.721 0.783 -0.055 -3.526 1.249 0.029 RESID 124 (A): 1.119 0.075 0.209 0.788 1.419 0.430 RESID 125 (K): -4.442 0.586 -2.456 -0.186 2.023 0.367 RESID 126 (E): -6.171 -0.035 0.357 -0.423 -0.993 -0.643 RESID 127 (L): -2.050 -0.005 0.797 0.153 1.027 -0.215 RESID 128 (R): -0.193 -0.464 0.098 -0.623 1.086 -0.181 RESID 129 (G): 2.682 ----- 1.454 -0.240 ----- 1.462 RESID 130 (D): 0.115 0.071 0.006 1.026 0.369 0.407 RESID 131 (D): -4.245 0.200 0.326 -0.271 0.472 0.154 RESID 132 (L): 2.972 -0.064 -2.258 1.009 0.117 -0.142 RESID 133 (Y): 1.277 0.041 -0.290 0.147 0.150 -0.083 RESID 134 (N): -2.406 0.005 0.637 -1.013 0.265 -0.517 RESID 135 (T): -0.244 -0.015 -1.257 0.925 -0.746 0.218 RESID 136 (V): -0.101 -0.208 -0.301 1.696 0.235 0.045 RESID 137 (E): -1.349 -1.003 -0.832 0.162 0.456 -0.194 RESID 138 (K): -2.075 -0.233 0.075 -0.091 -0.293 -0.608 RESID 139 (F): -2.220 -0.211 0.996 1.492 -0.354 -0.147 RESID 140 (V): 0.358 -0.196 0.009 0.580 -0.364 -0.064 RESID 141 (N): 0.177 0.245 1.122 -1.350 -0.998 0.091 RESID 142 (G): 0.420 ----- 0.919 1.312 ----- -0.180 RESID 143 (A): 1.147 0.067 1.010 -0.092 0.396 -0.385 RESID 144 (K): -2.218 -0.095 -0.225 -0.343 0.607 -0.268 RESID 145 (E): 0.942 -0.088 0.150 -0.202 0.694 -0.210 RESID 146 (G): -0.121 ----- 0.268 0.499 ----- 0.317 RESID 151 (H): ----- 0.083 0.302 -0.375 0.175 ----- DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 136 Average Difference: 0.498 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 158 Average Difference: 0.013 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 144 Average Difference: -0.173 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 146 Average Difference: -0.192 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 134 Average Difference: -0.307 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 135 Average Difference: 0.063 +/- 0.529 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.625 -0.633 RESID 2 (S): CA 57.555 57.555 58.809 -1.254 RESID 2 (S): CB 64.977 64.977 63.702 1.275 RESID 3 (L): HA 4.439 4.439 4.637 -0.198 RESID 3 (L): C 176.631 176.631 175.946 0.685 RESID 3 (L): CA 54.564 54.564 54.034 0.530 RESID 3 (L): CB 42.724 42.724 43.572 -0.848 RESID 4 (A): N 125.483 125.483 124.180 1.303 RESID 4 (A): HA 4.379 4.379 4.548 -0.169 RESID 4 (A): C 179.642 179.642 176.825 2.817 RESID 4 (A): CA 51.735 51.735 51.540 0.195 RESID 4 (A): CB 19.752 19.752 19.701 0.051 RESID 4 (A): H 8.483 8.483 8.176 0.307 RESID 5 (T): HA 3.845 3.845 5.116 -1.271 RESID 5 (T): C 175.487 175.487 175.429 0.058 RESID 5 (T): CA 64.531 64.531 61.566 2.965 RESID 5 (T): CB 68.108 68.108 69.534 -1.426 RESID 6 (G): N 114.298 114.298 115.675 -1.377 RESID 6 (G): C 174.324 174.324 174.122 0.202 RESID 6 (G): CA 44.835 44.835 45.107 -0.272 RESID 6 (G): H 9.511 9.511 8.229 1.282 RESID 7 (S): N 115.270 115.270 117.035 -1.765 RESID 7 (S): HA 4.500 4.500 4.502 -0.002 RESID 7 (S): C 173.315 173.315 174.686 -1.371 RESID 7 (S): CA 58.915 58.915 57.685 1.230 RESID 7 (S): CB 64.308 64.308 63.740 0.568 RESID 7 (S): H 7.736 7.736 7.918 -0.182 RESID 8 (V): N 123.708 123.708 126.080 -2.372 RESID 8 (V): HA 3.832 3.832 4.164 -0.332 RESID 8 (V): C 176.673 176.673 176.684 -0.011 RESID 8 (V): CA 63.673 63.673 62.798 0.875 RESID 8 (V): CB 32.222 32.222 31.495 0.727 RESID 8 (V): H 8.632 8.632 8.633 -0.001 RESID 9 (A): N 133.040 133.040 132.131 0.909 RESID 9 (A): HA 4.263 4.263 4.887 -0.624 RESID 9 (A): C 175.404 175.404 175.576 -0.172 RESID 9 (A): CA 50.955 50.955 50.110 0.845 RESID 9 (A): CB 18.030 18.030 18.898 -0.868 RESID 9 (A): H 8.448 8.448 9.126 -0.678 RESID 10 (P): HA 4.331 4.331 4.424 -0.093 RESID 10 (P): C 175.071 175.071 176.115 -1.044 RESID 10 (P): CA 62.641 62.641 62.453 0.188 RESID 10 (P): CB 32.324 32.324 32.207 0.117 RESID 11 (A): N 124.172 124.172 123.156 1.016 RESID 11 (A): HA 4.244 4.244 4.588 -0.344 RESID 11 (A): C 177.688 177.688 177.373 0.315 RESID 11 (A): CA 53.621 53.621 51.534 2.087 RESID 11 (A): CB 19.327 19.327 20.065 -0.738 RESID 11 (A): H 8.221 8.221 8.257 -0.036 RESID 12 (I): N 117.815 117.815 123.344 -5.529 RESID 12 (I): HA 4.328 4.328 4.294 0.034 RESID 12 (I): C 175.013 175.013 175.644 -0.631 RESID 12 (I): CA 62.166 62.166 60.703 1.463 RESID 12 (I): CB 44.290 44.290 39.564 4.726 RESID 12 (I): H 7.693 7.693 8.603 -0.910 RESID 13 (T): N 121.186 121.186 122.331 -1.145 RESID 13 (T): HA 4.840 4.840 4.970 -0.130 RESID 13 (T): C 172.625 172.625 173.850 -1.225 RESID 13 (T): CA 62.297 62.297 61.441 0.856 RESID 13 (T): CB 71.585 71.585 69.186 2.399 RESID 13 (T): H 8.363 8.363 8.684 -0.321 RESID 14 (G): N 110.785 110.785 112.301 -1.516 RESID 14 (G): C 170.040 170.040 171.830 -1.790 RESID 14 (G): CA 44.390 44.390 43.328 1.062 RESID 14 (G): H 7.993 7.993 9.316 -1.323 RESID 15 (I): N 119.088 119.088 122.082 -2.994 RESID 15 (I): HA 5.125 5.125 5.163 -0.038 RESID 15 (I): C 176.359 176.359 176.110 0.249 RESID 15 (I): CA 58.614 58.614 60.532 -1.918 RESID 15 (I): CB 38.639 38.639 38.961 -0.322 RESID 15 (I): H 7.973 7.973 8.860 -0.887 RESID 16 (D): N 126.633 126.633 127.501 -0.868 RESID 16 (D): HA 5.849 5.849 5.477 0.372 RESID 16 (D): C 179.190 179.190 178.298 0.892 RESID 16 (D): CA 52.880 52.880 53.091 -0.211 RESID 16 (D): CB 42.275 42.275 42.484 -0.209 RESID 16 (D): H 9.335 9.335 8.805 0.530 RESID 17 (L): N 116.648 116.648 119.228 -2.580 RESID 17 (L): HA 4.174 4.174 4.099 0.075 RESID 17 (L): C 178.432 178.432 179.067 -0.635 RESID 17 (L): CA 57.981 57.981 57.811 0.170 RESID 17 (L): CB 42.986 42.986 41.670 1.316 RESID 17 (L): H 8.071 8.071 8.950 -0.879 RESID 18 (K): N 117.401 117.401 118.054 -0.653 RESID 18 (K): HA 4.509 4.509 4.211 0.298 RESID 18 (K): C 176.793 176.793 177.222 -0.429 RESID 18 (K): CA 55.435 55.435 57.322 -1.887 RESID 18 (K): CB 33.063 33.063 32.806 0.257 RESID 18 (K): H 8.207 8.207 8.877 -0.670 RESID 19 (G): N 108.061 108.061 107.497 0.564 RESID 19 (G): C 174.649 174.649 174.029 0.620 RESID 19 (G): CA 45.597 45.597 44.832 0.765 RESID 19 (G): H 8.099 8.099 8.027 0.072 RESID 20 (N): N 121.012 121.012 119.597 1.415 RESID 20 (N): HA 4.905 4.905 4.965 -0.060 RESID 20 (N): C 174.827 174.827 174.709 0.118 RESID 20 (N): CA 52.467 52.467 52.348 0.119 RESID 20 (N): CB 39.676 39.676 40.979 -1.303 RESID 20 (N): H 8.945 8.945 8.999 -0.054 RESID 21 (S): N 117.285 117.285 117.648 -0.363 RESID 21 (S): HA 5.000 5.000 4.778 0.222 RESID 21 (S): C 174.911 174.911 174.317 0.594 RESID 21 (S): CA 58.730 58.730 58.480 0.250 RESID 21 (S): CB 63.162 63.162 62.626 0.536 RESID 21 (S): H 8.740 8.740 8.623 0.117 RESID 22 (V): N 128.665 128.665 127.294 1.371 RESID 22 (V): HA 4.380 4.380 4.262 0.118 RESID 22 (V): C 176.276 176.276 175.342 0.934 RESID 22 (V): CA 62.953 62.953 62.149 0.804 RESID 22 (V): CB 35.582 35.582 33.285 2.297 RESID 22 (V): H 9.125 9.125 8.966 0.159 RESID 23 (S): N 127.457 127.457 119.263 8.194 RESID 23 (S): HA 5.878 5.878 5.678 0.200 RESID 23 (S): C 174.436 174.436 175.624 -1.188 RESID 23 (S): CA 57.101 57.101 56.166 0.935 RESID 23 (S): CB 66.078 66.078 65.803 0.275 RESID 23 (S): H 8.971 8.971 8.487 0.484 RESID 24 (L): N 126.734 126.734 123.259 3.475 RESID 24 (L): HA 3.467 3.467 4.393 -0.926 RESID 24 (L): C 179.852 179.852 177.601 2.251 RESID 24 (L): CA 58.203 58.203 56.104 2.099 RESID 24 (L): CB 41.978 41.978 41.972 0.006 RESID 24 (L): H 8.450 8.450 8.368 0.082 RESID 25 (N): N 115.642 115.642 117.415 -1.773 RESID 25 (N): HA 4.242 4.242 4.453 -0.211 RESID 25 (N): C 176.246 176.246 176.807 -0.561 RESID 25 (N): CA 55.370 55.370 55.546 -0.176 RESID 25 (N): CB 38.771 38.771 37.330 1.441 RESID 25 (N): H 8.505 8.505 8.556 -0.051 RESID 26 (D): N 119.722 119.722 120.304 -0.582 RESID 26 (D): HA 4.205 4.205 4.301 -0.096 RESID 26 (D): C 176.708 176.708 176.846 -0.138 RESID 26 (D): CA 56.525 56.525 56.581 -0.056 RESID 26 (D): CB 39.280 39.280 40.424 -1.144 RESID 26 (D): H 7.731 7.731 7.706 0.025 RESID 27 (F): N 116.827 116.827 116.221 0.606 RESID 27 (F): HA 4.480 4.480 4.414 0.066 RESID 27 (F): C 174.227 174.227 175.622 -1.395 RESID 27 (F): CA 57.071 57.071 58.227 -1.156 RESID 27 (F): CB 39.719 39.719 39.013 0.706 RESID 27 (F): H 7.390 7.390 7.340 0.050 RESID 28 (K): N 120.357 120.357 121.496 -1.139 RESID 28 (K): HA 4.387 4.387 4.508 -0.121 RESID 28 (K): C 177.845 177.845 176.533 1.312 RESID 28 (K): CA 58.002 58.002 56.816 1.186 RESID 28 (K): CB 32.544 32.544 31.342 1.202 RESID 28 (K): H 6.883 6.883 7.103 -0.220 RESID 29 (G): N 112.653 112.653 111.516 1.137 RESID 29 (G): C 173.799 173.799 173.691 0.108 RESID 29 (G): CA 44.988 44.988 44.733 0.255 RESID 29 (G): H 8.930 8.930 8.103 0.827 RESID 30 (K): N 120.516 120.516 119.315 1.201 RESID 30 (K): HA 4.635 4.635 4.828 -0.193 RESID 30 (K): C 176.505 176.505 175.179 1.326 RESID 30 (K): CA 55.180 55.180 54.356 0.824 RESID 30 (K): CB 34.857 34.857 35.900 -1.043 RESID 30 (K): H 8.098 8.098 7.494 0.604 RESID 31 (Y): N 117.383 117.383 120.093 -2.710 RESID 31 (Y): HA 4.654 4.654 4.750 -0.096 RESID 31 (Y): C 175.551 175.551 175.423 0.128 RESID 31 (Y): CA 60.165 60.165 58.551 1.614 RESID 31 (Y): CB 41.193 41.193 38.898 2.295 RESID 31 (Y): H 8.263 8.263 9.192 -0.929 RESID 32 (V): N 120.900 120.900 124.581 -3.681 RESID 32 (V): HA 4.439 4.439 4.620 -0.181 RESID 32 (V): C 175.975 175.975 174.628 1.347 RESID 32 (V): CA 59.706 59.706 60.622 -0.916 RESID 32 (V): CB 35.507 35.507 32.562 2.945 RESID 32 (V): H 9.244 9.244 9.270 -0.026 RESID 33 (L): N 130.058 130.058 131.481 -1.423 RESID 33 (L): HA 5.173 5.173 4.917 0.256 RESID 33 (L): C 174.693 174.693 175.042 -0.349 RESID 33 (L): CA 53.348 53.348 53.278 0.070 RESID 33 (L): CB 44.321 44.321 43.064 1.257 RESID 33 (L): H 8.161 8.161 8.399 -0.238 RESID 34 (V): N 129.232 129.232 130.262 -1.030 RESID 34 (V): HA 4.982 4.982 4.402 0.580 RESID 34 (V): C 174.285 174.285 174.750 -0.465 RESID 34 (V): CA 61.506 61.506 61.734 -0.228 RESID 34 (V): CB 32.378 32.378 31.955 0.423 RESID 34 (V): H 9.296 9.296 9.233 0.063 RESID 35 (D): N 123.675 123.675 129.334 -5.659 RESID 35 (D): HA 5.349 5.349 4.977 0.372 RESID 35 (D): C 174.258 174.258 175.118 -0.860 RESID 35 (D): CA 51.054 51.054 54.003 -2.949 RESID 35 (D): CB 40.462 40.462 42.483 -2.022 RESID 35 (D): H 8.015 8.015 8.296 -0.281 RESID 36 (F): N 126.959 126.959 124.871 2.088 RESID 36 (F): HA 5.935 5.935 5.717 0.218 RESID 36 (F): C 175.432 175.432 175.338 0.094 RESID 36 (F): CA 58.095 58.095 57.858 0.237 RESID 36 (F): CB 40.030 40.030 40.582 -0.552 RESID 36 (F): H 9.171 9.171 8.581 0.590 RESID 37 (W): N 120.839 120.839 121.870 -1.031 RESID 37 (W): HA 5.757 5.757 5.179 0.578 RESID 37 (W): C 172.412 172.412 173.332 -0.920 RESID 37 (W): CA 55.909 55.909 55.721 0.188 RESID 37 (W): CB 32.680 32.680 32.487 0.193 RESID 37 (W): H 9.280 9.280 9.172 0.108 RESID 38 (F): N 109.215 109.215 112.000 -2.785 RESID 38 (F): HA 3.933 3.933 4.511 -0.578 RESID 38 (F): C 176.141 176.141 174.823 1.318 RESID 38 (F): CA 57.011 57.011 56.730 0.281 RESID 38 (F): CB 39.619 39.619 40.742 -1.123 RESID 38 (F): H 7.062 7.062 8.190 -1.128 RESID 39 (A): N 125.193 125.193 122.891 2.302 RESID 39 (A): HA 4.065 4.065 4.252 -0.187 RESID 39 (A): C 179.349 179.349 178.758 0.591 RESID 39 (A): CA 56.064 56.064 55.278 0.786 RESID 39 (A): CB 19.897 19.897 18.918 0.979 RESID 39 (A): H 10.355 10.355 9.773 0.582 RESID 40 (G): N 103.437 103.437 106.972 -3.535 RESID 40 (G): C 172.732 172.732 174.546 -1.814 RESID 40 (G): CA 44.936 44.936 46.269 -1.333 RESID 40 (G): H 8.583 8.583 8.855 -0.272 RESID 41 (C): N 124.859 124.859 121.370 3.489 RESID 41 (C): HA 4.404 4.404 4.271 0.133 RESID 41 (C): C 176.620 176.620 174.958 1.662 RESID 41 (C): CA 58.375 58.375 59.268 -0.893 RESID 41 (C): CB 28.376 28.376 27.269 1.107 RESID 41 (C): H 6.946 6.946 6.981 -0.035 RESID 42 (S): HA 4.040 4.040 4.276 -0.236 RESID 42 (S): CA 61.552 61.552 61.467 0.085 RESID 42 (S): CB 62.675 62.675 63.334 -0.659 RESID 43 (W): N 129.748 129.748 121.570 8.178 RESID 43 (W): HA 4.549 4.549 4.474 0.075 RESID 43 (W): C 180.400 180.400 177.119 3.281 RESID 43 (W): CA 60.249 60.249 59.144 1.105 RESID 43 (W): CB 29.592 29.592 29.499 0.093 RESID 44 (C): N 124.462 124.462 115.240 9.222 RESID 44 (C): HA 4.251 4.251 4.045 0.206 RESID 44 (C): C 178.643 178.643 177.216 1.427 RESID 44 (C): CA 64.849 64.849 62.860 1.989 RESID 44 (C): CB 29.422 29.422 27.200 2.222 RESID 44 (C): H 9.591 9.591 7.647 1.944 RESID 45 (R): N 117.248 117.248 118.091 -0.843 RESID 45 (R): HA 4.176 4.176 4.122 0.054 RESID 45 (R): C 180.302 180.302 177.589 2.713 RESID 45 (R): CA 56.943 56.943 57.584 -0.641 RESID 45 (R): CB 27.631 27.631 30.106 -2.475 RESID 45 (R): H 7.955 7.955 7.532 0.423 RESID 46 (K): N 120.318 120.318 117.706 2.612 RESID 46 (K): HA 4.272 4.272 4.085 0.187 RESID 46 (K): C 177.755 177.755 177.413 0.342 RESID 46 (K): CA 58.769 58.769 57.521 1.248 RESID 46 (K): CB 33.157 33.157 31.372 1.785 RESID 46 (K): H 8.129 8.129 7.172 0.957 RESID 47 (E): N 114.278 114.278 116.915 -2.637 RESID 47 (E): HA 4.891 4.891 4.602 0.289 RESID 47 (E): C 178.701 178.701 177.687 1.014 RESID 47 (E): CA 56.554 56.554 56.966 -0.412 RESID 47 (E): CB 29.766 29.766 29.572 0.194 RESID 47 (E): H 7.386 7.386 7.380 0.006 RESID 48 (T): N 115.665 115.665 117.676 -2.011 RESID 48 (T): HA 4.048 4.048 4.193 -0.145 RESID 48 (T): C 172.392 172.392 174.491 -2.099 RESID 48 (T): CA 69.426 69.426 68.871 0.555 RESID 48 (T): CB 66.906 66.906 66.524 0.382 RESID 48 (T): H 7.810 7.810 7.641 0.169 RESID 49 (P): HA 4.289 4.289 4.161 0.128 RESID 49 (P): C 179.828 179.828 178.719 1.109 RESID 49 (P): CA 66.599 66.599 66.550 0.049 RESID 49 (P): CB 31.034 31.034 31.038 -0.003 RESID 50 (Y): N 116.950 116.950 115.978 0.972 RESID 50 (Y): HA 4.138 4.138 4.250 -0.113 RESID 50 (Y): C 179.488 179.488 178.531 0.957 RESID 50 (Y): CA 61.135 61.135 61.837 -0.702 RESID 50 (Y): CB 38.301 38.301 37.739 0.562 RESID 50 (Y): H 7.071 7.071 7.311 -0.240 RESID 51 (L): N 123.989 123.989 120.372 3.617 RESID 51 (L): HA 3.670 3.670 3.891 -0.221 RESID 51 (L): C 178.072 178.072 179.104 -1.032 RESID 51 (L): CA 58.676 58.676 57.962 0.714 RESID 51 (L): CB 42.617 42.617 41.491 1.126 RESID 51 (L): H 8.243 8.243 8.521 -0.278 RESID 52 (L): N 119.857 119.857 120.035 -0.178 RESID 52 (L): HA 4.327 4.327 4.214 0.113 RESID 52 (L): C 178.704 178.704 178.346 0.358 RESID 52 (L): CA 58.575 58.575 58.609 -0.034 RESID 52 (L): CB 42.738 42.738 41.841 0.897 RESID 52 (L): H 9.085 9.085 8.864 0.221 RESID 53 (K): N 118.658 118.658 119.075 -0.417 RESID 53 (K): HA 4.109 4.109 4.028 0.081 RESID 53 (K): C 179.786 179.786 179.096 0.690 RESID 53 (K): CA 59.721 59.721 60.089 -0.368 RESID 53 (K): CB 33.159 33.159 32.377 0.782 RESID 53 (K): H 7.807 7.807 8.255 -0.448 RESID 54 (T): N 116.869 116.869 116.801 0.068 RESID 54 (T): HA 3.965 3.965 4.248 -0.283 RESID 54 (T): C 175.328 175.328 176.703 -1.375 RESID 54 (T): CA 67.683 67.683 67.048 0.635 RESID 54 (T): CB 68.452 68.452 69.151 -0.699 RESID 54 (T): H 7.771 7.771 8.264 -0.493 RESID 55 (Y): N 122.202 122.202 122.470 -0.268 RESID 55 (Y): HA 4.272 4.272 4.278 -0.006 RESID 55 (Y): C 176.809 176.809 177.174 -0.365 RESID 55 (Y): CA 62.737 62.737 61.762 0.975 RESID 55 (Y): CB 39.280 39.280 38.401 0.879 RESID 55 (Y): H 9.145 9.145 8.829 0.316 RESID 56 (N): N 113.858 113.858 116.179 -2.321 RESID 56 (N): HA 4.263 4.263 4.263 0.000 RESID 56 (N): C 177.427 177.427 176.831 0.596 RESID 56 (N): CA 55.930 55.930 55.922 0.008 RESID 56 (N): CB 37.954 37.954 38.602 -0.648 RESID 56 (N): H 8.850 8.850 8.372 0.478 RESID 57 (A): N 118.829 118.829 120.729 -1.900 RESID 57 (A): HA 4.064 4.064 4.068 -0.004 RESID 57 (A): C 180.445 180.445 177.382 3.063 RESID 57 (A): CA 54.351 54.351 54.148 0.203 RESID 57 (A): CB 19.194 19.194 19.277 -0.083 RESID 57 (A): H 7.436 7.436 7.515 -0.079 RESID 58 (F): N 112.082 112.082 114.730 -2.648 RESID 58 (F): HA 4.921 4.921 4.682 0.239 RESID 58 (F): C 176.999 176.999 177.010 -0.011 RESID 58 (F): CA 58.067 58.067 57.489 0.578 RESID 58 (F): CB 40.490 40.490 39.648 0.842 RESID 58 (F): H 7.480 7.480 7.894 -0.414 RESID 59 (K): N 120.666 120.666 121.471 -0.805 RESID 59 (K): HA 4.803 4.803 4.524 0.279 RESID 59 (K): C 177.157 177.157 177.621 -0.464 RESID 59 (K): CA 59.081 59.081 59.174 -0.093 RESID 59 (K): CB 30.568 30.568 31.581 -1.013 RESID 59 (K): H 8.411 8.411 7.931 0.480 RESID 60 (D): N 118.908 118.908 117.540 1.368 RESID 60 (D): HA 5.125 5.125 4.600 0.525 RESID 60 (D): C 176.889 176.889 176.641 0.248 RESID 60 (D): CA 54.649 54.649 55.509 -0.860 RESID 60 (D): CB 40.712 40.712 39.758 0.954 RESID 60 (D): H 8.574 8.574 8.563 0.011 RESID 61 (K): N 121.021 121.021 119.920 1.101 RESID 61 (K): HA 4.714 4.714 4.637 0.077 RESID 61 (K): C 175.968 175.968 176.542 -0.574 RESID 61 (K): CA 55.137 55.137 55.484 -0.347 RESID 61 (K): CB 33.078 33.078 32.386 0.692 RESID 61 (K): H 8.278 8.278 7.652 0.626 RESID 62 (G): C 173.837 173.837 173.506 0.331 RESID 62 (G): CA 47.050 47.050 45.407 1.643 RESID 63 (F): N 120.476 120.476 120.035 0.441 RESID 63 (F): HA 6.033 6.033 5.755 0.278 RESID 63 (F): C 173.613 173.613 173.368 0.245 RESID 63 (F): CA 55.850 55.850 56.539 -0.689 RESID 63 (F): CB 42.675 42.675 42.998 -0.323 RESID 63 (F): H 7.413 7.413 7.623 -0.210 RESID 64 (T): N 119.903 119.903 119.213 0.690 RESID 64 (T): HA 4.097 4.097 4.716 -0.619 RESID 64 (T): C 170.397 170.397 172.426 -2.029 RESID 64 (T): CA 60.261 60.261 59.890 0.371 RESID 64 (T): CB 69.507 69.507 71.685 -2.178 RESID 64 (T): H 7.665 7.665 8.516 -0.851 RESID 65 (I): N 117.277 117.277 125.874 -8.597 RESID 65 (I): HA 4.476 4.476 4.066 0.410 RESID 65 (I): C 173.056 173.056 175.202 -2.146 RESID 65 (I): CA 59.708 59.708 61.152 -1.444 RESID 65 (I): CB 39.845 39.845 38.058 1.787 RESID 65 (I): H 7.321 7.321 8.536 -1.215 RESID 66 (Y): N 131.968 131.968 130.707 1.261 RESID 66 (Y): HA 5.247 5.247 4.922 0.325 RESID 66 (Y): C 174.074 174.074 175.167 -1.093 RESID 66 (Y): CA 54.965 54.965 55.074 -0.109 RESID 66 (Y): CB 41.117 41.117 38.180 2.937 RESID 66 (Y): H 9.038 9.038 9.185 -0.147 RESID 67 (G): N 114.364 114.364 116.089 -1.725 RESID 67 (G): C 172.461 172.461 172.671 -0.210 RESID 67 (G): CA 45.000 45.000 45.001 -0.001 RESID 67 (G): H 9.188 9.188 9.131 0.057 RESID 68 (V): N 126.938 126.938 127.686 -0.748 RESID 68 (V): HA 4.136 4.136 4.382 -0.246 RESID 68 (V): C 173.822 173.822 174.437 -0.615 RESID 68 (V): CA 61.498 61.498 61.078 0.421 RESID 68 (V): CB 33.558 33.558 32.146 1.412 RESID 68 (V): H 9.309 9.309 9.027 0.282 RESID 69 (S): N 118.813 118.813 121.490 -2.677 RESID 69 (S): HA 5.527 5.527 5.393 0.134 RESID 69 (S): C 175.753 175.753 173.385 2.368 RESID 69 (S): CA 54.407 54.407 55.136 -0.729 RESID 69 (S): CB 63.630 63.630 64.901 -1.271 RESID 69 (S): H 8.124 8.124 8.337 -0.213 RESID 70 (T): N 113.861 113.861 117.763 -3.902 RESID 70 (T): HA 4.381 4.381 4.491 -0.110 RESID 70 (T): C 175.001 175.001 173.169 1.832 RESID 70 (T): CA 60.259 60.259 59.451 0.808 RESID 70 (T): CB 67.291 67.291 68.760 -1.469 RESID 70 (T): H 7.656 7.656 8.040 -0.384 RESID 71 (D): N 125.133 125.133 124.598 0.535 RESID 71 (D): HA 4.070 4.070 4.370 -0.300 RESID 71 (D): C 175.685 175.685 176.194 -0.509 RESID 71 (D): CA 57.612 57.612 55.802 1.810 RESID 71 (D): CB 42.369 42.369 41.586 0.783 RESID 71 (D): H 8.931 8.931 7.387 1.544 RESID 72 (R): N 118.814 118.814 119.772 -0.958 RESID 72 (R): HA 4.195 4.195 4.193 0.002 RESID 72 (R): C 177.300 177.300 176.075 1.225 RESID 72 (R): CA 56.809 56.809 56.473 0.336 RESID 72 (R): CB 31.111 31.111 30.301 0.810 RESID 72 (R): H 8.057 8.057 8.535 -0.478 RESID 73 (R): N 118.174 118.174 117.516 0.658 RESID 73 (R): HA 4.754 4.754 4.602 0.152 RESID 73 (R): C 176.503 176.503 175.486 1.017 RESID 73 (R): CA 54.536 54.536 54.439 0.097 RESID 73 (R): CB 31.028 31.028 33.415 -2.387 RESID 73 (R): H 8.639 8.639 7.431 1.208 RESID 74 (E): N 127.609 127.609 123.423 4.186 RESID 74 (E): HA 4.079 4.079 4.218 -0.139 RESID 74 (E): C 178.107 178.107 177.820 0.287 RESID 74 (E): CA 59.785 59.785 59.924 -0.139 RESID 74 (E): CB 30.098 30.098 30.016 0.082 RESID 74 (E): H 9.129 9.129 9.067 0.062 RESID 75 (E): N 117.874 117.874 119.496 -1.622 RESID 75 (E): HA 4.100 4.100 4.113 -0.013 RESID 75 (E): C 178.993 178.993 178.683 0.310 RESID 75 (E): CA 60.127 60.127 59.943 0.184 RESID 75 (E): CB 29.291 29.291 28.956 0.336 RESID 75 (E): H 9.745 9.745 8.869 0.876 RESID 76 (D): N 119.182 119.182 119.473 -0.291 RESID 76 (D): HA 4.366 4.366 4.529 -0.164 RESID 76 (D): C 178.107 178.107 178.057 0.050 RESID 76 (D): CA 56.973 56.973 57.666 -0.693 RESID 76 (D): CB 40.520 40.520 40.517 0.003 RESID 76 (D): H 7.004 7.004 8.409 -1.405 RESID 77 (W): N 123.008 123.008 123.232 -0.224 RESID 77 (W): HA 4.149 4.149 4.507 -0.358 RESID 77 (W): C 176.236 176.236 178.249 -2.013 RESID 77 (W): CA 60.483 60.483 60.712 -0.230 RESID 77 (W): CB 28.535 28.535 29.200 -0.665 RESID 77 (W): H 7.112 7.112 7.959 -0.847 RESID 78 (K): N 115.727 115.727 118.247 -2.520 RESID 78 (K): HA 3.245 3.245 3.481 -0.236 RESID 78 (K): C 179.426 179.426 178.861 0.565 RESID 78 (K): CA 60.432 60.432 59.271 1.161 RESID 78 (K): CB 32.745 32.745 31.834 0.911 RESID 78 (K): H 8.431 8.431 8.440 -0.009 RESID 79 (K): N 118.321 118.321 119.854 -1.533 RESID 79 (K): HA 4.020 4.020 3.974 0.046 RESID 79 (K): C 178.239 178.239 178.582 -0.343 RESID 79 (K): CA 59.067 59.067 59.431 -0.364 RESID 79 (K): CB 32.463 32.463 32.511 -0.048 RESID 79 (K): H 7.690 7.690 7.893 -0.203 RESID 80 (A): N 120.679 120.679 121.917 -1.238 RESID 80 (A): HA 4.155 4.155 4.291 -0.136 RESID 80 (A): C 178.811 178.811 179.820 -1.009 RESID 80 (A): CA 55.087 55.087 55.147 -0.060 RESID 80 (A): CB 18.758 18.758 18.601 0.157 RESID 80 (A): H 7.560 7.560 8.297 -0.737 RESID 81 (I): N 118.019 118.019 119.019 -1.000 RESID 81 (I): HA 3.402 3.402 3.598 -0.196 RESID 81 (I): C 178.113 178.113 178.197 -0.084 RESID 81 (I): CA 64.520 64.520 64.488 0.032 RESID 81 (I): CB 38.204 38.204 37.663 0.541 RESID 81 (I): H 7.514 7.514 7.888 -0.374 RESID 82 (E): N 117.252 117.252 119.975 -2.723 RESID 82 (E): HA 4.094 4.094 3.902 0.192 RESID 82 (E): C 179.558 179.558 178.148 1.410 RESID 82 (E): CA 58.580 58.580 58.516 0.064 RESID 82 (E): CB 29.383 29.383 29.138 0.245 RESID 82 (E): H 7.401 7.401 7.594 -0.193 RESID 83 (E): N 119.340 119.340 118.614 0.726 RESID 83 (E): HA 3.898 3.898 4.037 -0.139 RESID 83 (E): C 178.740 178.740 178.127 0.613 RESID 83 (E): CA 58.999 58.999 58.728 0.271 RESID 83 (E): CB 29.920 29.920 29.863 0.058 RESID 83 (E): H 8.191 8.191 8.060 0.131 RESID 84 (D): N 118.449 118.449 114.587 3.862 RESID 84 (D): HA 4.274 4.274 4.614 -0.340 RESID 84 (D): C 175.597 175.597 174.743 0.854 RESID 84 (D): CA 55.047 55.047 54.108 0.939 RESID 84 (D): CB 39.896 39.896 41.203 -1.307 RESID 84 (D): H 8.252 8.252 7.714 0.538 RESID 85 (K): N 116.410 116.410 116.107 0.303 RESID 85 (K): HA 3.173 3.173 3.326 -0.153 RESID 85 (K): C 176.856 176.856 175.344 1.512 RESID 85 (K): CA 55.973 55.973 56.615 -0.642 RESID 85 (K): CB 28.868 28.868 29.085 -0.217 RESID 85 (K): H 7.890 7.890 7.628 0.262 RESID 86 (S): N 112.295 112.295 113.753 -1.458 RESID 86 (S): HA 3.139 3.139 3.598 -0.459 RESID 86 (S): C 175.805 175.805 172.879 2.926 RESID 86 (S): CA 53.637 53.637 56.951 -3.314 RESID 86 (S): CB 60.736 60.736 61.296 -0.560 RESID 86 (S): H 7.327 7.327 7.356 -0.029 RESID 87 (Y): N 120.962 120.962 125.329 -4.367 RESID 87 (Y): HA 4.305 4.305 4.159 0.146 RESID 87 (Y): C 177.064 177.064 174.383 2.681 RESID 87 (Y): CA 57.223 57.223 57.875 -0.652 RESID 87 (Y): CB 36.353 36.353 37.105 -0.752 RESID 87 (Y): H 6.933 6.933 7.542 -0.609 RESID 88 (W): N 118.597 118.597 122.102 -3.505 RESID 88 (W): HA 4.851 4.851 4.734 0.117 RESID 88 (W): C 175.456 175.456 174.482 0.974 RESID 88 (W): CA 56.236 56.236 54.771 1.465 RESID 88 (W): CB 25.727 25.727 29.216 -3.489 RESID 88 (W): H 6.552 6.552 7.067 -0.515 RESID 89 (N): N 118.067 118.067 121.044 -2.977 RESID 89 (N): HA 5.049 5.049 4.821 0.228 RESID 89 (N): C 173.773 173.773 174.961 -1.188 RESID 89 (N): CA 55.456 55.456 54.247 1.209 RESID 89 (N): CB 39.197 39.197 38.093 1.104 RESID 89 (N): H 7.864 7.864 8.800 -0.936 RESID 90 (Q): N 125.392 125.392 122.060 3.332 RESID 90 (Q): HA 5.497 5.497 5.496 0.001 RESID 90 (Q): C 176.491 176.491 175.193 1.298 RESID 90 (Q): CA 55.460 55.460 54.886 0.574 RESID 90 (Q): CB 31.227 31.227 33.457 -2.230 RESID 90 (Q): H 7.904 7.904 8.388 -0.484 RESID 91 (V): N 114.434 114.434 115.105 -0.671 RESID 91 (V): HA 5.480 5.480 5.082 0.398 RESID 91 (V): C 174.248 174.248 172.705 1.543 RESID 91 (V): CA 59.006 59.006 59.176 -0.170 RESID 91 (V): CB 36.638 36.638 35.696 0.942 RESID 91 (V): H 9.585 9.585 9.188 0.397 RESID 92 (L): N 126.910 126.910 122.733 4.177 RESID 92 (L): HA 4.069 4.069 4.334 -0.265 RESID 92 (L): C 177.696 177.696 175.695 2.001 RESID 92 (L): CA 52.844 52.844 52.072 0.772 RESID 92 (L): CB 42.947 42.947 43.889 -0.943 RESID 92 (L): H 8.941 8.941 8.308 0.633 RESID 93 (L): N 125.673 125.673 127.197 -1.524 RESID 93 (L): HA 4.400 4.400 4.145 0.255 RESID 93 (L): C 177.291 177.291 176.898 0.393 RESID 93 (L): CA 54.951 54.951 55.760 -0.809 RESID 93 (L): CB 43.179 43.179 41.860 1.319 RESID 93 (L): H 8.038 8.038 8.224 -0.186 RESID 94 (Q): N 122.206 122.206 121.590 0.616 RESID 94 (Q): HA 4.237 4.237 4.284 -0.047 RESID 94 (Q): C 178.246 178.246 176.764 1.482 RESID 94 (Q): CA 55.775 55.775 55.565 0.210 RESID 94 (Q): CB 29.255 29.255 29.639 -0.384 RESID 94 (Q): H 9.298 9.298 8.031 1.267 RESID 95 (K): N 122.668 122.668 121.676 0.992 RESID 95 (K): HA 3.966 3.966 3.925 0.041 RESID 95 (K): C 178.787 178.787 176.931 1.856 RESID 95 (K): CA 60.072 60.072 59.492 0.580 RESID 95 (K): CB 32.465 32.465 32.046 0.419 RESID 95 (K): H 8.645 8.645 8.842 -0.197 RESID 96 (D): N 116.775 116.775 118.412 -1.637 RESID 96 (D): HA 4.580 4.580 4.650 -0.070 RESID 96 (D): C 176.220 176.220 177.922 -1.702 RESID 96 (D): CA 56.346 56.346 56.653 -0.307 RESID 96 (D): CB 40.557 40.557 40.469 0.088 RESID 96 (D): H 8.606 8.606 8.189 0.417 RESID 97 (D): N 118.213 118.213 120.983 -2.770 RESID 97 (D): HA 4.927 4.927 4.384 0.543 RESID 97 (D): C 176.954 176.954 178.128 -1.174 RESID 97 (D): CA 55.359 55.359 57.049 -1.690 RESID 97 (D): CB 42.324 42.324 40.831 1.493 RESID 97 (D): H 7.988 7.988 8.137 -0.149 RESID 98 (V): N 118.907 118.907 119.285 -0.378 RESID 98 (V): HA 3.416 3.416 3.476 -0.060 RESID 98 (V): C 176.470 176.470 177.791 -1.321 RESID 98 (V): CA 67.778 67.778 66.343 1.435 RESID 98 (V): CB 32.391 32.391 31.587 0.804 RESID 98 (V): H 7.098 7.098 8.529 -1.431 RESID 99 (K): N 117.909 117.909 118.917 -1.008 RESID 99 (K): HA 3.943 3.943 3.894 0.049 RESID 99 (K): C 178.762 178.762 178.537 0.225 RESID 99 (K): CA 60.145 60.145 59.619 0.526 RESID 99 (K): CB 32.012 32.012 31.992 0.020 RESID 99 (K): H 8.304 8.304 7.365 0.939 RESID 100 (D): N 117.843 117.843 119.311 -1.468 RESID 100 (D): HA 4.478 4.478 4.343 0.135 RESID 100 (D): C 179.694 179.694 178.416 1.278 RESID 100 (D): CA 57.526 57.526 56.949 0.577 RESID 100 (D): CB 40.828 40.828 40.955 -0.127 RESID 100 (D): H 8.024 8.024 7.422 0.602 RESID 101 (V): N 122.202 122.202 120.112 2.090 RESID 101 (V): HA 3.995 3.995 3.470 0.525 RESID 101 (V): C 178.533 178.533 178.446 0.087 RESID 101 (V): CA 67.002 67.002 66.332 0.670 RESID 101 (V): CB 32.037 32.037 31.375 0.662 RESID 101 (V): H 8.205 8.205 7.756 0.449 RESID 102 (L): N 118.798 118.798 119.074 -0.276 RESID 102 (L): HA 3.780 3.780 3.686 0.094 RESID 102 (L): C 180.254 180.254 178.951 1.303 RESID 102 (L): CA 58.941 58.941 58.032 0.909 RESID 102 (L): CB 40.439 40.439 41.412 -0.973 RESID 102 (L): H 8.422 8.422 7.653 0.769 RESID 103 (E): N 116.915 116.915 119.600 -2.685 RESID 103 (E): HA 4.135 4.135 3.876 0.259 RESID 103 (E): C 180.910 180.910 179.297 1.613 RESID 103 (E): CA 59.403 59.403 58.926 0.477 RESID 103 (E): CB 29.731 29.731 29.168 0.563 RESID 103 (E): H 8.262 8.262 7.771 0.491 RESID 104 (S): N 117.866 117.866 116.176 1.690 RESID 104 (S): HA 4.216 4.216 4.035 0.181 RESID 104 (S): C 175.455 175.455 176.597 -1.142 RESID 104 (S): CA 62.019 62.019 61.888 0.131 RESID 104 (S): CB 62.891 62.891 63.091 -0.200 RESID 104 (S): H 8.544 8.544 8.427 0.117 RESID 105 (Y): N 117.278 117.278 118.511 -1.233 RESID 105 (Y): HA 4.272 4.272 4.375 -0.103 RESID 105 (Y): C 174.750 174.750 175.203 -0.453 RESID 105 (Y): CA 59.859 59.859 58.002 1.857 RESID 105 (Y): CB 39.711 39.711 37.340 2.371 RESID 105 (Y): H 7.691 7.691 7.377 0.314 RESID 106 (C): N 116.897 116.897 115.706 1.191 RESID 106 (C): HA 3.895 3.895 4.030 -0.135 RESID 106 (C): C 174.056 174.056 173.607 0.449 RESID 106 (C): CA 59.610 59.610 60.007 -0.397 RESID 106 (C): CB 25.032 25.032 24.570 0.462 RESID 106 (C): H 7.862 7.862 8.287 -0.425 RESID 107 (I): N 118.885 118.885 120.727 -1.842 RESID 107 (I): HA 3.339 3.339 3.666 -0.327 RESID 107 (I): C 176.793 176.793 175.068 1.725 RESID 107 (I): CA 62.745 62.745 60.770 1.975 RESID 107 (I): CB 38.079 38.079 37.013 1.066 RESID 107 (I): H 7.707 7.707 7.726 -0.019 RESID 108 (V): N 123.983 123.983 124.834 -0.851 RESID 108 (V): HA 4.274 4.274 4.111 0.163 RESID 108 (V): C 175.476 175.476 175.978 -0.502 RESID 108 (V): CA 61.624 61.624 61.750 -0.126 RESID 108 (V): CB 33.008 33.008 32.052 0.956 RESID 108 (V): H 8.656 8.656 8.030 0.626 RESID 109 (G): N 110.120 110.120 108.532 1.588 RESID 109 (G): C 169.982 169.982 172.423 -2.441 RESID 109 (G): CA 44.603 44.603 44.994 -0.391 RESID 109 (G): H 7.500 7.500 7.246 0.254 RESID 110 (F): N 115.276 115.276 119.518 -4.242 RESID 110 (F): HA 4.774 4.774 5.118 -0.344 RESID 110 (F): C 174.361 174.361 173.854 0.507 RESID 110 (F): CA 55.687 55.687 55.270 0.417 RESID 110 (F): CB 41.951 41.951 42.151 -0.201 RESID 110 (F): H 8.203 8.203 8.519 -0.316 RESID 111 (P): HA 5.359 5.359 5.111 0.248 RESID 111 (P): C 175.691 175.691 175.623 0.068 RESID 111 (P): CA 63.157 63.157 62.754 0.403 RESID 111 (P): CB 35.304 35.304 33.264 2.040 RESID 112 (H): N 123.708 123.708 123.058 0.650 RESID 112 (H): HA 4.963 4.963 4.885 0.078 RESID 112 (H): C 173.649 173.649 174.020 -0.371 RESID 112 (H): CA 57.074 57.074 55.377 1.697 RESID 112 (H): CB 32.197 32.197 31.742 0.455 RESID 112 (H): H 8.952 8.952 8.356 0.596 RESID 113 (I): N 128.596 128.596 127.235 1.361 RESID 113 (I): HA 5.697 5.697 5.086 0.611 RESID 113 (I): C 176.130 176.130 174.565 1.565 RESID 113 (I): CA 60.995 60.995 59.858 1.137 RESID 113 (I): CB 38.055 38.055 39.868 -1.813 RESID 113 (I): H 8.808 8.808 8.567 0.241 RESID 114 (I): N 119.668 119.668 121.536 -1.868 RESID 114 (I): HA 4.973 4.973 4.907 0.066 RESID 114 (I): C 173.186 173.186 173.351 -0.165 RESID 114 (I): CA 58.730 58.730 58.898 -0.168 RESID 114 (I): CB 42.540 42.540 42.047 0.493 RESID 114 (I): H 8.721 8.721 8.935 -0.214 RESID 115 (L): N 122.770 122.770 126.686 -3.916 RESID 115 (L): HA 5.275 5.275 5.309 -0.034 RESID 115 (L): C 173.601 173.601 174.812 -1.211 RESID 115 (L): CA 53.782 53.782 53.195 0.587 RESID 115 (L): CB 46.134 46.134 44.283 1.851 RESID 115 (L): H 8.665 8.665 9.037 -0.372 RESID 116 (V): N 130.411 130.411 127.346 3.065 RESID 116 (V): HA 4.858 4.858 5.057 -0.199 RESID 116 (V): C 174.565 174.565 175.292 -0.727 RESID 116 (V): CA 60.804 60.804 60.399 0.405 RESID 116 (V): CB 33.915 33.915 34.433 -0.518 RESID 116 (V): H 9.472 9.472 9.363 0.109 RESID 117 (D): N 127.896 127.896 126.583 1.313 RESID 117 (D): HA 4.392 4.392 4.914 -0.522 RESID 117 (D): C 176.567 176.567 175.046 1.521 RESID 117 (D): CA 52.600 52.600 51.912 0.688 RESID 117 (D): CB 40.584 40.584 41.028 -0.444 RESID 117 (D): H 9.429 9.429 8.228 1.201 RESID 118 (P): HA 4.194 4.194 4.277 -0.083 RESID 118 (P): C 177.534 177.534 178.234 -0.700 RESID 118 (P): CA 65.165 65.165 65.418 -0.253 RESID 118 (P): CB 32.813 32.813 31.902 0.910 RESID 119 (E): N 114.015 114.015 116.113 -2.098 RESID 119 (E): HA 4.339 4.339 4.165 0.174 RESID 119 (E): C 176.722 176.722 177.079 -0.357 RESID 119 (E): CA 55.639 55.639 57.242 -1.603 RESID 119 (E): CB 30.577 30.577 30.325 0.252 RESID 119 (E): H 7.733 7.733 8.110 -0.377 RESID 120 (G): N 108.218 108.218 105.968 2.250 RESID 120 (G): C 174.110 174.110 173.254 0.856 RESID 120 (G): CA 45.396 45.396 44.858 0.538 RESID 120 (G): H 8.588 8.588 8.452 0.136 RESID 121 (K): N 121.778 121.778 120.089 1.689 RESID 121 (K): HA 4.859 4.859 5.194 -0.335 RESID 121 (K): C 176.458 176.458 176.107 0.351 RESID 121 (K): CA 54.962 54.962 54.145 0.817 RESID 121 (K): CB 33.452 33.452 34.593 -1.141 RESID 121 (K): H 8.600 8.600 9.205 -0.605 RESID 122 (I): N 122.058 122.058 124.275 -2.217 RESID 122 (I): HA 4.272 4.272 4.330 -0.058 RESID 122 (I): C 177.084 177.084 176.229 0.855 RESID 122 (I): CA 62.819 62.819 62.132 0.687 RESID 122 (I): CB 38.648 38.648 36.759 1.889 RESID 122 (I): H 9.006 9.006 8.650 0.356 RESID 123 (V): N 120.561 120.561 128.320 -7.759 RESID 123 (V): HA 4.755 4.755 4.067 0.688 RESID 123 (V): C 175.584 175.584 175.067 0.517 RESID 123 (V): CA 61.151 61.151 63.753 -2.602 RESID 123 (V): CB 33.401 33.401 32.753 0.648 RESID 123 (V): H 9.054 9.054 8.200 0.854 RESID 124 (A): N 121.102 121.102 120.781 0.321 RESID 124 (A): HA 4.657 4.657 4.785 -0.128 RESID 124 (A): C 174.832 174.832 175.051 -0.219 RESID 124 (A): CA 52.460 52.460 51.092 1.368 RESID 124 (A): CB 22.830 22.830 21.310 1.520 RESID 124 (A): H 7.793 7.793 7.509 0.284 RESID 125 (K): N 117.637 117.637 120.597 -2.960 RESID 125 (K): HA 5.033 5.033 4.787 0.246 RESID 125 (K): C 173.417 173.417 175.087 -1.670 RESID 125 (K): CA 55.141 55.141 55.887 -0.746 RESID 125 (K): CB 36.651 36.651 35.842 0.809 RESID 125 (K): H 8.872 8.872 8.098 0.774 RESID 126 (E): N 115.236 115.236 115.293 -0.057 RESID 126 (E): HA 3.998 3.998 3.811 0.187 RESID 126 (E): C 175.998 175.998 175.931 0.067 RESID 126 (E): CA 56.962 56.962 57.640 -0.678 RESID 126 (E): CB 26.435 26.435 28.048 -1.613 RESID 126 (E): H 7.941 7.941 8.768 -0.827 RESID 127 (L): N 118.584 118.584 118.665 -0.081 RESID 127 (L): HA 4.382 4.382 4.295 0.087 RESID 127 (L): C 176.766 176.766 177.399 -0.633 RESID 127 (L): CA 54.609 54.609 55.267 -0.658 RESID 127 (L): CB 43.963 43.963 42.312 1.651 RESID 127 (L): H 7.300 7.300 7.535 -0.235 RESID 128 (R): N 118.625 118.625 119.935 -1.310 RESID 128 (R): HA 4.475 4.475 4.522 -0.047 RESID 128 (R): C 177.113 177.113 177.195 -0.082 RESID 128 (R): CA 53.390 53.390 53.679 -0.289 RESID 128 (R): CB 34.612 34.612 32.234 2.378 RESID 128 (R): H 7.929 7.929 8.129 -0.200 RESID 129 (G): N 114.010 114.010 109.527 4.483 RESID 129 (G): C 175.931 175.931 175.607 0.324 RESID 129 (G): CA 45.461 45.461 47.390 -1.929 RESID 129 (G): H 10.649 10.649 9.161 1.488 RESID 130 (D): N 123.975 123.975 119.986 3.989 RESID 130 (D): HA 4.532 4.532 4.430 0.102 RESID 130 (D): C 177.507 177.507 177.476 0.031 RESID 130 (D): CA 57.372 57.372 57.592 -0.219 RESID 130 (D): CB 40.903 40.903 40.774 0.129 RESID 130 (D): H 8.540 8.540 8.132 0.408 RESID 131 (D): N 116.806 116.806 120.547 -3.741 RESID 131 (D): HA 4.570 4.570 4.335 0.235 RESID 131 (D): C 179.038 179.038 178.082 0.956 RESID 131 (D): CA 56.983 56.983 56.895 0.088 RESID 131 (D): CB 40.934 40.934 40.641 0.293 RESID 131 (D): H 7.907 7.907 8.198 -0.291 RESID 132 (L): N 123.869 123.869 120.768 3.101 RESID 132 (L): HA 3.791 3.791 3.807 -0.016 RESID 132 (L): C 176.343 176.343 178.619 -2.276 RESID 132 (L): CA 59.784 59.784 58.313 1.471 RESID 132 (L): CB 41.768 41.768 41.637 0.131 RESID 132 (L): H 7.542 7.542 8.490 -0.948 RESID 133 (Y): N 120.042 120.042 119.353 0.689 RESID 133 (Y): HA 3.996 3.996 4.036 -0.040 RESID 133 (Y): C 177.426 177.426 177.720 -0.294 RESID 133 (Y): CA 62.133 62.133 62.273 -0.140 RESID 133 (Y): CB 38.576 38.576 38.462 0.114 RESID 133 (Y): H 7.384 7.384 7.664 -0.280 RESID 134 (N): N 114.936 114.936 117.164 -2.228 RESID 134 (N): HA 4.403 4.403 4.478 -0.075 RESID 134 (N): C 178.703 178.703 177.961 0.742 RESID 134 (N): CA 55.809 55.809 57.047 -1.238 RESID 134 (N): CB 38.208 38.208 38.438 -0.230 RESID 134 (N): H 8.399 8.399 8.392 0.007 RESID 135 (T): N 117.387 117.387 117.682 -0.295 RESID 135 (T): HA 3.920 3.920 3.729 0.191 RESID 135 (T): C 175.323 175.323 176.489 -1.166 RESID 135 (T): CA 67.402 67.402 66.569 0.833 RESID 135 (T): CB 68.111 68.111 68.810 -0.699 RESID 135 (T): H 8.265 8.265 8.465 -0.200 RESID 136 (V): N 121.207 121.207 120.954 0.253 RESID 136 (V): HA 3.015 3.015 3.423 -0.408 RESID 136 (V): C 176.457 176.457 177.082 -0.625 RESID 136 (V): CA 68.272 68.272 65.792 2.480 RESID 136 (V): CB 30.941 30.941 30.344 0.597 RESID 136 (V): H 7.595 7.595 8.316 -0.721 RESID 137 (E): N 118.266 118.266 120.649 -2.383 RESID 137 (E): HA 2.682 2.682 3.991 -1.309 RESID 137 (E): C 177.482 177.482 178.648 -1.166 RESID 137 (E): CA 59.930 59.930 59.907 0.023 RESID 137 (E): CB 29.782 29.782 29.406 0.376 RESID 137 (E): H 8.114 8.114 8.279 -0.165 RESID 138 (K): N 116.431 116.431 118.575 -2.144 RESID 138 (K): HA 3.768 3.768 3.995 -0.227 RESID 138 (K): C 179.193 179.193 178.497 0.696 RESID 138 (K): CA 59.040 59.040 58.598 0.442 RESID 138 (K): CB 32.158 32.158 31.887 0.271 RESID 138 (K): H 7.133 7.133 7.871 -0.738 RESID 139 (F): N 116.336 116.336 117.748 -1.412 RESID 139 (F): HA 4.010 4.010 4.368 -0.358 RESID 139 (F): C 177.855 177.855 177.426 0.429 RESID 139 (F): CA 62.384 62.384 59.012 3.372 RESID 139 (F): CB 39.352 39.352 39.465 -0.113 RESID 139 (F): H 7.338 7.338 7.272 0.066 RESID 140 (V): N 116.491 116.491 116.482 0.009 RESID 140 (V): HA 3.524 3.524 3.524 0.000 RESID 140 (V): C 177.747 177.747 177.351 0.396 RESID 140 (V): CA 65.242 65.242 64.729 0.513 RESID 140 (V): CB 31.390 31.390 31.703 -0.313 RESID 140 (V): H 8.332 8.332 8.214 0.118 RESID 141 (N): N 116.956 116.956 116.819 0.137 RESID 141 (N): HA 4.826 4.826 4.650 0.176 RESID 141 (N): C 176.997 176.997 176.831 0.166 RESID 141 (N): CA 53.677 53.677 55.019 -1.341 RESID 141 (N): CB 38.448 38.448 39.556 -1.107 RESID 141 (N): H 7.862 7.862 7.929 -0.067 RESID 142 (G): N 107.938 107.938 108.797 -0.859 RESID 142 (G): C 174.336 174.336 172.998 1.338 RESID 142 (G): CA 45.985 45.985 46.162 -0.177 RESID 142 (G): H 7.466 7.466 7.719 -0.253 RESID 143 (A): N 123.441 123.441 124.224 -0.783 RESID 143 (A): HA 4.341 4.341 4.728 -0.387 RESID 143 (A): C 178.212 178.212 176.609 1.603 RESID 143 (A): CA 52.826 52.826 50.716 2.110 RESID 143 (A): CB 19.244 19.244 20.519 -1.275 RESID 143 (A): H 7.950 7.950 8.353 -0.403 RESID 144 (K): N 120.149 120.149 122.419 -2.270 RESID 144 (K): HA 4.295 4.295 4.613 -0.318 RESID 144 (K): C 176.945 176.945 177.364 -0.419 RESID 144 (K): CA 56.519 56.519 57.019 -0.500 RESID 144 (K): CB 33.030 33.030 33.252 -0.222 RESID 144 (K): H 8.187 8.187 8.652 -0.465 RESID 145 (E): N 120.992 120.992 123.170 -2.178 RESID 145 (E): HA 4.295 4.295 4.312 -0.017 RESID 145 (E): C 177.116 177.116 176.852 0.264 RESID 145 (E): CA 56.903 56.903 56.737 0.166 RESID 145 (E): CB 30.242 30.242 28.945 1.297 RESID 145 (E): H 8.363 8.363 8.570 -0.207 RESID 146 (G): N 109.467 109.467 108.962 0.505 RESID 146 (G): C 174.108 174.108 173.789 0.319 RESID 146 (G): CA 45.401 45.401 44.358 1.043 RESID 146 (G): H 8.371 8.371 7.843 0.528 RESID 151 (H): HA 4.609 4.609 4.570 0.039 RESID 151 (H): C 174.258 174.258 174.892 -0.634 RESID 151 (H): CA 56.165 56.165 56.634 -0.469 RESID 151 (H): CB 30.833 30.833 30.497 0.336 N HA C CA CB H RESID 3 (L): ----- -0.198 0.685 0.530 -0.848 ----- RESID 4 (A): 1.303 -0.169 2.817 0.195 0.051 0.307 RESID 5 (T): ----- -1.271 0.058 2.965 -1.426 ----- RESID 6 (G): -1.377 ----- 0.202 -0.272 ----- 1.282 RESID 7 (S): -1.765 -0.002 -1.371 1.230 0.568 -0.182 RESID 8 (V): -2.372 -0.332 -0.011 0.875 0.727 -0.001 RESID 9 (A): 0.909 -0.624 -0.172 0.845 -0.868 -0.678 RESID 10 (P): ----- -0.093 -1.044 0.188 0.117 ----- RESID 11 (A): 1.016 -0.344 0.315 2.087 -0.738 -0.036 RESID 12 (I): -5.529 0.034 -0.631 1.463 4.726 -0.910 RESID 13 (T): -1.145 -0.130 -1.225 0.856 2.399 -0.321 RESID 14 (G): -1.516 ----- -1.790 1.062 ----- -1.323 RESID 15 (I): -2.994 -0.038 0.249 -1.918 -0.322 -0.887 RESID 16 (D): -0.868 0.372 0.892 -0.211 -0.209 0.530 RESID 17 (L): -2.580 0.075 -0.635 0.170 1.316 -0.879 RESID 18 (K): -0.653 0.298 -0.429 -1.887 0.257 -0.670 RESID 19 (G): 0.564 ----- 0.620 0.765 ----- 0.072 RESID 20 (N): 1.415 -0.060 0.118 0.119 -1.303 -0.054 RESID 21 (S): -0.363 0.222 0.594 0.250 0.536 0.117 RESID 22 (V): 1.371 0.118 0.934 0.804 2.297 0.159 RESID 23 (S): 8.194 0.200 -1.188 0.935 0.275 0.484 RESID 24 (L): 3.475 -0.926 2.251 2.099 0.006 0.082 RESID 25 (N): -1.773 -0.211 -0.561 -0.176 1.441 -0.051 RESID 26 (D): -0.582 -0.096 -0.138 -0.056 -1.144 0.025 RESID 27 (F): 0.606 0.066 -1.395 -1.156 0.706 0.050 RESID 28 (K): -1.139 -0.121 1.312 1.186 1.202 -0.220 RESID 29 (G): 1.137 ----- 0.108 0.255 ----- 0.827 RESID 30 (K): 1.201 -0.193 1.326 0.824 -1.043 0.604 RESID 31 (Y): -2.710 -0.096 0.128 1.614 2.295 -0.929 RESID 32 (V): -3.681 -0.181 1.347 -0.916 2.945 -0.026 RESID 33 (L): -1.423 0.256 -0.349 0.070 1.257 -0.238 RESID 34 (V): -1.030 0.580 -0.465 -0.228 0.423 0.063 RESID 35 (D): -5.659 0.372 -0.860 -2.949 -2.022 -0.281 RESID 36 (F): 2.088 0.218 0.094 0.237 -0.552 0.590 RESID 37 (W): -1.031 0.578 -0.920 0.188 0.193 0.108 RESID 38 (F): -2.785 -0.578 1.318 0.281 -1.123 -1.128 RESID 39 (A): 2.302 -0.187 0.591 0.786 0.979 0.582 RESID 40 (G): -3.535 ----- -1.814 -1.333 ----- -0.272 RESID 41 (C): 3.489 0.133 1.662 -0.893 1.107 -0.035 RESID 42 (S): ----- -0.236 ----- 0.085 -0.659 ----- RESID 43 (W): 8.178 0.075 3.281 1.105 0.093 ----- RESID 44 (C): 9.222 0.206 1.427 1.989 2.222 1.944 RESID 45 (R): -0.843 0.054 2.713 -0.641 -2.475 0.423 RESID 46 (K): 2.612 0.187 0.342 1.248 1.785 0.957 RESID 47 (E): -2.637 0.289 1.014 -0.412 0.194 0.006 RESID 48 (T): -2.011 -0.145 -2.099 0.555 0.382 0.169 RESID 49 (P): ----- 0.128 1.109 0.049 -0.003 ----- RESID 50 (Y): 0.972 -0.113 0.957 -0.702 0.562 -0.240 RESID 51 (L): 3.617 -0.221 -1.032 0.714 1.126 -0.278 RESID 52 (L): -0.178 0.113 0.358 -0.034 0.897 0.221 RESID 53 (K): -0.417 0.081 0.690 -0.368 0.782 -0.448 RESID 54 (T): 0.068 -0.283 -1.375 0.635 -0.699 -0.493 RESID 55 (Y): -0.268 -0.006 -0.365 0.975 0.879 0.316 RESID 56 (N): -2.321 0.000 0.596 0.008 -0.648 0.478 RESID 57 (A): -1.900 -0.004 3.063 0.203 -0.083 -0.079 RESID 58 (F): -2.648 0.239 -0.011 0.578 0.842 -0.414 RESID 59 (K): -0.805 0.279 -0.464 -0.093 -1.013 0.480 RESID 60 (D): 1.368 0.525 0.248 -0.860 0.954 0.011 RESID 61 (K): 1.101 0.077 -0.574 -0.347 0.692 0.626 RESID 62 (G): ----- ----- 0.331 1.643 ----- ----- RESID 63 (F): 0.441 0.278 0.245 -0.689 -0.323 -0.210 RESID 64 (T): 0.690 -0.619 -2.029 0.371 -2.178 -0.851 RESID 65 (I): -8.597 0.410 -2.146 -1.444 1.787 -1.215 RESID 66 (Y): 1.261 0.325 -1.093 -0.109 2.937 -0.147 RESID 67 (G): -1.725 ----- -0.210 -0.001 ----- 0.057 RESID 68 (V): -0.748 -0.246 -0.615 0.421 1.412 0.282 RESID 69 (S): -2.677 0.134 2.368 -0.729 -1.271 -0.213 RESID 70 (T): -3.902 -0.110 1.832 0.808 -1.469 -0.384 RESID 71 (D): 0.535 -0.300 -0.509 1.810 0.783 1.544 RESID 72 (R): -0.958 0.002 1.225 0.336 0.810 -0.478 RESID 73 (R): 0.658 0.152 1.017 0.097 -2.387 1.208 RESID 74 (E): 4.186 -0.139 0.287 -0.139 0.082 0.062 RESID 75 (E): -1.622 -0.013 0.310 0.184 0.336 0.876 RESID 76 (D): -0.291 -0.164 0.050 -0.693 0.003 -1.405 RESID 77 (W): -0.224 -0.358 -2.013 -0.230 -0.665 -0.847 RESID 78 (K): -2.520 -0.236 0.565 1.161 0.911 -0.009 RESID 79 (K): -1.533 0.046 -0.343 -0.364 -0.048 -0.203 RESID 80 (A): -1.238 -0.136 -1.009 -0.060 0.157 -0.737 RESID 81 (I): -1.000 -0.196 -0.084 0.032 0.541 -0.374 RESID 82 (E): -2.723 0.192 1.410 0.064 0.245 -0.193 RESID 83 (E): 0.726 -0.139 0.613 0.271 0.058 0.131 RESID 84 (D): 3.862 -0.340 0.854 0.939 -1.307 0.538 RESID 85 (K): 0.303 -0.153 1.512 -0.642 -0.217 0.262 RESID 86 (S): -1.458 -0.459 2.926 -3.314 -0.560 -0.029 RESID 87 (Y): -4.367 0.146 2.681 -0.652 -0.752 -0.609 RESID 88 (W): -3.505 0.117 0.974 1.465 -3.489 -0.515 RESID 89 (N): -2.977 0.228 -1.188 1.209 1.104 -0.936 RESID 90 (Q): 3.332 0.001 1.298 0.574 -2.230 -0.484 RESID 91 (V): -0.671 0.398 1.543 -0.170 0.942 0.397 RESID 92 (L): 4.177 -0.265 2.001 0.772 -0.943 0.633 RESID 93 (L): -1.524 0.255 0.393 -0.809 1.319 -0.186 RESID 94 (Q): 0.616 -0.047 1.482 0.210 -0.384 1.267 RESID 95 (K): 0.992 0.041 1.856 0.580 0.419 -0.197 RESID 96 (D): -1.637 -0.070 -1.702 -0.307 0.088 0.417 RESID 97 (D): -2.770 0.543 -1.174 -1.690 1.493 -0.149 RESID 98 (V): -0.378 -0.060 -1.321 1.435 0.804 -1.431 RESID 99 (K): -1.008 0.049 0.225 0.526 0.020 0.939 RESID 100 (D): -1.468 0.135 1.278 0.577 -0.127 0.602 RESID 101 (V): 2.090 0.525 0.087 0.670 0.662 0.449 RESID 102 (L): -0.276 0.094 1.303 0.909 -0.973 0.769 RESID 103 (E): -2.685 0.259 1.613 0.477 0.563 0.491 RESID 104 (S): 1.690 0.181 -1.142 0.131 -0.200 0.117 RESID 105 (Y): -1.233 -0.103 -0.453 1.857 2.371 0.314 RESID 106 (C): 1.191 -0.135 0.449 -0.397 0.462 -0.425 RESID 107 (I): -1.842 -0.327 1.725 1.975 1.066 -0.019 RESID 108 (V): -0.851 0.163 -0.502 -0.126 0.956 0.626 RESID 109 (G): 1.588 ----- -2.441 -0.391 ----- 0.254 RESID 110 (F): -4.242 -0.344 0.507 0.417 -0.201 -0.316 RESID 111 (P): ----- 0.248 0.068 0.403 2.040 ----- RESID 112 (H): 0.650 0.078 -0.371 1.697 0.455 0.596 RESID 113 (I): 1.361 0.611 1.565 1.137 -1.813 0.241 RESID 114 (I): -1.868 0.066 -0.165 -0.168 0.493 -0.214 RESID 115 (L): -3.916 -0.034 -1.211 0.587 1.851 -0.372 RESID 116 (V): 3.065 -0.199 -0.727 0.405 -0.518 0.109 RESID 117 (D): 1.313 -0.522 1.521 0.688 -0.444 1.201 RESID 118 (P): ----- -0.083 -0.700 -0.253 0.910 ----- RESID 119 (E): -2.098 0.174 -0.357 -1.603 0.252 -0.377 RESID 120 (G): 2.250 ----- 0.856 0.538 ----- 0.136 RESID 121 (K): 1.689 -0.335 0.351 0.817 -1.141 -0.605 RESID 122 (I): -2.217 -0.058 0.855 0.687 1.889 0.356 RESID 123 (V): -7.759 0.688 0.517 -2.602 0.648 0.854 RESID 124 (A): 0.321 -0.128 -0.219 1.368 1.520 0.284 RESID 125 (K): -2.960 0.246 -1.670 -0.746 0.809 0.774 RESID 126 (E): -0.057 0.187 0.067 -0.678 -1.613 -0.827 RESID 127 (L): -0.081 0.087 -0.633 -0.658 1.651 -0.235 RESID 128 (R): -1.310 -0.047 -0.082 -0.289 2.378 -0.200 RESID 129 (G): 4.483 ----- 0.324 -1.929 ----- 1.488 RESID 130 (D): 3.989 0.102 0.031 -0.219 0.129 0.408 RESID 131 (D): -3.741 0.235 0.956 0.088 0.293 -0.291 RESID 132 (L): 3.101 -0.016 -2.276 1.471 0.131 -0.948 RESID 133 (Y): 0.689 -0.040 -0.294 -0.140 0.114 -0.280 RESID 134 (N): -2.228 -0.075 0.742 -1.238 -0.230 0.007 RESID 135 (T): -0.295 0.191 -1.166 0.833 -0.699 -0.200 RESID 136 (V): 0.253 -0.408 -0.625 2.480 0.597 -0.721 RESID 137 (E): -2.383 -1.309 -1.166 0.023 0.376 -0.165 RESID 138 (K): -2.144 -0.227 0.696 0.442 0.271 -0.738 RESID 139 (F): -1.412 -0.358 0.429 3.372 -0.113 0.066 RESID 140 (V): 0.009 0.000 0.396 0.513 -0.313 0.118 RESID 141 (N): 0.137 0.176 0.166 -1.341 -1.107 -0.067 RESID 142 (G): -0.859 ----- 1.338 -0.177 ----- -0.253 RESID 143 (A): -0.783 -0.387 1.603 2.110 -1.275 -0.403 RESID 144 (K): -2.270 -0.318 -0.419 -0.500 -0.222 -0.465 RESID 145 (E): -2.178 -0.017 0.264 0.166 1.297 -0.207 RESID 146 (G): 0.505 ----- 0.319 1.043 ----- 0.528 RESID 151 (H): ----- 0.039 -0.634 -0.469 0.336 ----- DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 136 Average Difference: 0.407 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 158 Average Difference: 0.014 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 144 Average Difference: -0.193 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 146 Average Difference: -0.213 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 134 Average Difference: -0.245 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 135 Average Difference: 0.002 +/- 0.605 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.802 -0.810 RESID 2 (S): CA 57.555 57.555 58.488 -0.933 RESID 2 (S): CB 64.977 64.977 64.959 0.018 RESID 3 (L): HA 4.439 4.439 4.451 -0.012 RESID 3 (L): C 176.631 176.631 174.910 1.721 RESID 3 (L): CA 54.564 54.564 54.396 0.168 RESID 3 (L): CB 42.724 42.724 43.799 -1.075 RESID 4 (A): N 125.483 125.483 124.170 1.313 RESID 4 (A): HA 4.379 4.379 4.710 -0.331 RESID 4 (A): C 179.642 179.642 176.368 3.274 RESID 4 (A): CA 51.735 51.735 52.333 -0.598 RESID 4 (A): CB 19.752 19.752 20.770 -1.018 RESID 4 (A): H 8.483 8.483 8.719 -0.236 RESID 5 (T): HA 3.845 3.845 4.855 -1.010 RESID 5 (T): C 175.487 175.487 175.866 -0.379 RESID 5 (T): CA 64.531 64.531 60.432 4.099 RESID 5 (T): CB 68.108 68.108 70.730 -2.622 RESID 6 (G): N 114.298 114.298 114.525 -0.227 RESID 6 (G): C 174.324 174.324 174.447 -0.123 RESID 6 (G): CA 44.835 44.835 45.645 -0.810 RESID 6 (G): H 9.511 9.511 9.170 0.341 RESID 7 (S): N 115.270 115.270 117.274 -2.004 RESID 7 (S): HA 4.500 4.500 4.575 -0.075 RESID 7 (S): C 173.315 173.315 174.087 -0.772 RESID 7 (S): CA 58.915 58.915 58.024 0.891 RESID 7 (S): CB 64.308 64.308 64.239 0.069 RESID 7 (S): H 7.736 7.736 7.646 0.090 RESID 8 (V): N 123.708 123.708 123.893 -0.185 RESID 8 (V): HA 3.832 3.832 4.114 -0.282 RESID 8 (V): C 176.673 176.673 176.044 0.629 RESID 8 (V): CA 63.673 63.673 62.717 0.956 RESID 8 (V): CB 32.222 32.222 32.015 0.207 RESID 8 (V): H 8.632 8.632 8.586 0.046 RESID 9 (A): N 133.040 133.040 132.394 0.646 RESID 9 (A): HA 4.263 4.263 4.955 -0.692 RESID 9 (A): C 175.404 175.404 175.195 0.209 RESID 9 (A): CA 50.955 50.955 49.740 1.215 RESID 9 (A): CB 18.030 18.030 19.027 -0.997 RESID 9 (A): H 8.448 8.448 8.855 -0.407 RESID 10 (P): HA 4.331 4.331 4.416 -0.085 RESID 10 (P): C 175.071 175.071 176.160 -1.089 RESID 10 (P): CA 62.641 62.641 62.316 0.324 RESID 10 (P): CB 32.324 32.324 32.248 0.076 RESID 11 (A): N 124.172 124.172 124.556 -0.384 RESID 11 (A): HA 4.244 4.244 4.296 -0.052 RESID 11 (A): C 177.688 177.688 177.057 0.631 RESID 11 (A): CA 53.621 53.621 52.010 1.611 RESID 11 (A): CB 19.327 19.327 19.089 0.238 RESID 11 (A): H 8.221 8.221 8.213 0.008 RESID 12 (I): N 117.815 117.815 123.621 -5.806 RESID 12 (I): HA 4.328 4.328 4.253 0.075 RESID 12 (I): C 175.013 175.013 175.443 -0.430 RESID 12 (I): CA 62.166 62.166 59.447 2.719 RESID 12 (I): CB 44.290 44.290 39.345 4.945 RESID 12 (I): H 7.693 7.693 8.257 -0.564 RESID 13 (T): N 121.186 121.186 118.951 2.235 RESID 13 (T): HA 4.840 4.840 5.186 -0.346 RESID 13 (T): C 172.625 172.625 173.334 -0.709 RESID 13 (T): CA 62.297 62.297 60.647 1.650 RESID 13 (T): CB 71.585 71.585 70.881 0.704 RESID 13 (T): H 8.363 8.363 8.336 0.027 RESID 14 (G): N 110.785 110.785 113.302 -2.517 RESID 14 (G): C 170.040 170.040 172.307 -2.267 RESID 14 (G): CA 44.390 44.390 44.432 -0.042 RESID 14 (G): H 7.993 7.993 9.184 -1.191 RESID 15 (I): N 119.088 119.088 121.950 -2.862 RESID 15 (I): HA 5.125 5.125 4.758 0.367 RESID 15 (I): C 176.359 176.359 176.106 0.253 RESID 15 (I): CA 58.614 58.614 61.716 -3.102 RESID 15 (I): CB 38.639 38.639 37.713 0.926 RESID 15 (I): H 7.973 7.973 8.719 -0.746 RESID 16 (D): N 126.633 126.633 127.535 -0.902 RESID 16 (D): HA 5.849 5.849 5.086 0.763 RESID 16 (D): C 179.190 179.190 177.131 2.059 RESID 16 (D): CA 52.880 52.880 52.732 0.148 RESID 16 (D): CB 42.275 42.275 41.943 0.332 RESID 16 (D): H 9.335 9.335 9.008 0.327 RESID 17 (L): N 116.648 116.648 118.222 -1.574 RESID 17 (L): HA 4.174 4.174 4.245 -0.071 RESID 17 (L): C 178.432 178.432 178.277 0.155 RESID 17 (L): CA 57.981 57.981 56.671 1.310 RESID 17 (L): CB 42.986 42.986 41.837 1.149 RESID 17 (L): H 8.071 8.071 8.803 -0.732 RESID 18 (K): N 117.401 117.401 117.862 -0.461 RESID 18 (K): HA 4.509 4.509 4.294 0.215 RESID 18 (K): C 176.793 176.793 177.567 -0.774 RESID 18 (K): CA 55.435 55.435 57.254 -1.819 RESID 18 (K): CB 33.063 33.063 33.097 -0.034 RESID 18 (K): H 8.207 8.207 7.972 0.235 RESID 19 (G): N 108.061 108.061 106.298 1.763 RESID 19 (G): C 174.649 174.649 173.595 1.054 RESID 19 (G): CA 45.597 45.597 44.584 1.013 RESID 19 (G): H 8.099 8.099 8.956 -0.857 RESID 20 (N): N 121.012 121.012 119.635 1.377 RESID 20 (N): HA 4.905 4.905 5.078 -0.173 RESID 20 (N): C 174.827 174.827 174.512 0.315 RESID 20 (N): CA 52.467 52.467 52.149 0.318 RESID 20 (N): CB 39.676 39.676 41.618 -1.942 RESID 20 (N): H 8.945 8.945 9.043 -0.098 RESID 21 (S): N 117.285 117.285 117.283 0.002 RESID 21 (S): HA 5.000 5.000 4.586 0.414 RESID 21 (S): C 174.911 174.911 174.398 0.513 RESID 21 (S): CA 58.730 58.730 58.315 0.415 RESID 21 (S): CB 63.162 63.162 62.494 0.668 RESID 21 (S): H 8.740 8.740 8.693 0.047 RESID 22 (V): N 128.665 128.665 124.339 4.326 RESID 22 (V): HA 4.380 4.380 4.444 -0.064 RESID 22 (V): C 176.276 176.276 174.536 1.740 RESID 22 (V): CA 62.953 62.953 60.073 2.880 RESID 22 (V): CB 35.582 35.582 35.739 -0.157 RESID 22 (V): H 9.125 9.125 8.807 0.318 RESID 23 (S): N 127.457 127.457 117.907 9.550 RESID 23 (S): HA 5.878 5.878 5.282 0.596 RESID 23 (S): C 174.436 174.436 176.140 -1.704 RESID 23 (S): CA 57.101 57.101 56.904 0.197 RESID 23 (S): CB 66.078 66.078 64.867 1.211 RESID 23 (S): H 8.971 8.971 8.407 0.564 RESID 24 (L): N 126.734 126.734 124.062 2.672 RESID 24 (L): HA 3.467 3.467 3.715 -0.248 RESID 24 (L): C 179.852 179.852 177.301 2.551 RESID 24 (L): CA 58.203 58.203 57.396 0.807 RESID 24 (L): CB 41.978 41.978 41.803 0.175 RESID 24 (L): H 8.450 8.450 8.686 -0.236 RESID 25 (N): N 115.642 115.642 114.218 1.424 RESID 25 (N): HA 4.242 4.242 4.367 -0.125 RESID 25 (N): C 176.246 176.246 175.697 0.549 RESID 25 (N): CA 55.370 55.370 54.941 0.429 RESID 25 (N): CB 38.771 38.771 37.641 1.130 RESID 25 (N): H 8.505 8.505 8.434 0.071 RESID 26 (D): N 119.722 119.722 119.893 -0.171 RESID 26 (D): HA 4.205 4.205 4.267 -0.062 RESID 26 (D): C 176.708 176.708 176.924 -0.216 RESID 26 (D): CA 56.525 56.525 56.334 0.191 RESID 26 (D): CB 39.280 39.280 40.894 -1.614 RESID 26 (D): H 7.731 7.731 7.675 0.056 RESID 27 (F): N 116.827 116.827 115.099 1.728 RESID 27 (F): HA 4.480 4.480 4.780 -0.300 RESID 27 (F): C 174.227 174.227 174.639 -0.412 RESID 27 (F): CA 57.071 57.071 56.676 0.395 RESID 27 (F): CB 39.719 39.719 40.236 -0.517 RESID 27 (F): H 7.390 7.390 7.469 -0.079 RESID 28 (K): N 120.357 120.357 121.976 -1.619 RESID 28 (K): HA 4.387 4.387 4.146 0.241 RESID 28 (K): C 177.845 177.845 176.392 1.453 RESID 28 (K): CA 58.002 58.002 58.007 -0.005 RESID 28 (K): CB 32.544 32.544 32.304 0.240 RESID 28 (K): H 6.883 6.883 7.287 -0.404 RESID 29 (G): N 112.653 112.653 112.892 -0.239 RESID 29 (G): C 173.799 173.799 173.893 -0.094 RESID 29 (G): CA 44.988 44.988 44.750 0.238 RESID 29 (G): H 8.930 8.930 8.327 0.603 RESID 30 (K): N 120.516 120.516 120.453 0.063 RESID 30 (K): HA 4.635 4.635 4.545 0.090 RESID 30 (K): C 176.505 176.505 175.558 0.947 RESID 30 (K): CA 55.180 55.180 55.002 0.178 RESID 30 (K): CB 34.857 34.857 34.622 0.235 RESID 30 (K): H 8.098 8.098 7.473 0.625 RESID 31 (Y): N 117.383 117.383 119.296 -1.913 RESID 31 (Y): HA 4.654 4.654 4.511 0.143 RESID 31 (Y): C 175.551 175.551 175.829 -0.278 RESID 31 (Y): CA 60.165 60.165 59.588 0.577 RESID 31 (Y): CB 41.193 41.193 38.136 3.057 RESID 31 (Y): H 8.263 8.263 8.895 -0.632 RESID 32 (V): N 120.900 120.900 126.033 -5.133 RESID 32 (V): HA 4.439 4.439 4.117 0.322 RESID 32 (V): C 175.975 175.975 174.794 1.181 RESID 32 (V): CA 59.706 59.706 62.034 -2.328 RESID 32 (V): CB 35.507 35.507 31.898 3.609 RESID 32 (V): H 9.244 9.244 9.337 -0.093 RESID 33 (L): N 130.058 130.058 131.511 -1.453 RESID 33 (L): HA 5.173 5.173 5.011 0.162 RESID 33 (L): C 174.693 174.693 175.472 -0.779 RESID 33 (L): CA 53.348 53.348 53.836 -0.488 RESID 33 (L): CB 44.321 44.321 43.069 1.252 RESID 33 (L): H 8.161 8.161 8.863 -0.702 RESID 34 (V): N 129.232 129.232 129.669 -0.437 RESID 34 (V): HA 4.982 4.982 4.626 0.356 RESID 34 (V): C 174.285 174.285 174.830 -0.545 RESID 34 (V): CA 61.506 61.506 62.117 -0.611 RESID 34 (V): CB 32.378 32.378 32.441 -0.063 RESID 34 (V): H 9.296 9.296 9.228 0.068 RESID 35 (D): N 123.675 123.675 128.231 -4.556 RESID 35 (D): HA 5.349 5.349 5.078 0.271 RESID 35 (D): C 174.258 174.258 174.935 -0.677 RESID 35 (D): CA 51.054 51.054 52.576 -1.522 RESID 35 (D): CB 40.462 40.462 42.234 -1.772 RESID 35 (D): H 8.015 8.015 8.964 -0.949 RESID 36 (F): N 126.959 126.959 126.345 0.614 RESID 36 (F): HA 5.935 5.935 5.569 0.366 RESID 36 (F): C 175.432 175.432 175.675 -0.243 RESID 36 (F): CA 58.095 58.095 57.864 0.231 RESID 36 (F): CB 40.030 40.030 40.288 -0.258 RESID 36 (F): H 9.171 9.171 8.582 0.589 RESID 37 (W): N 120.839 120.839 123.379 -2.540 RESID 37 (W): HA 5.757 5.757 5.391 0.365 RESID 37 (W): C 172.412 172.412 173.525 -1.113 RESID 37 (W): CA 55.909 55.909 55.462 0.447 RESID 37 (W): CB 32.680 32.680 32.895 -0.215 RESID 37 (W): H 9.280 9.280 9.094 0.186 RESID 38 (F): N 109.215 109.215 111.816 -2.601 RESID 38 (F): HA 3.933 3.933 4.261 -0.328 RESID 38 (F): C 176.141 176.141 174.199 1.942 RESID 38 (F): CA 57.011 57.011 56.379 0.632 RESID 38 (F): CB 39.619 39.619 40.693 -1.074 RESID 38 (F): H 7.062 7.062 7.656 -0.594 RESID 39 (A): N 125.193 125.193 123.541 1.652 RESID 39 (A): HA 4.065 4.065 4.347 -0.282 RESID 39 (A): C 179.349 179.349 178.556 0.793 RESID 39 (A): CA 56.064 56.064 53.469 2.595 RESID 39 (A): CB 19.897 19.897 18.870 1.027 RESID 39 (A): H 10.355 10.355 9.300 1.055 RESID 40 (G): N 103.437 103.437 106.292 -2.855 RESID 40 (G): C 172.732 172.732 173.889 -1.157 RESID 40 (G): CA 44.936 44.936 44.566 0.370 RESID 40 (G): H 8.583 8.583 8.191 0.392 RESID 41 (C): N 124.859 124.859 119.803 5.056 RESID 41 (C): HA 4.404 4.404 4.404 -0.000 RESID 41 (C): C 176.620 176.620 175.562 1.058 RESID 41 (C): CA 58.375 58.375 57.415 0.960 RESID 41 (C): CB 28.376 28.376 29.444 -1.068 RESID 41 (C): H 6.946 6.946 6.940 0.006 RESID 42 (S): HA 4.040 4.040 4.187 -0.147 RESID 42 (S): CA 61.552 61.552 61.499 0.053 RESID 42 (S): CB 62.675 62.675 62.728 -0.053 RESID 43 (W): N 129.748 129.748 119.683 10.065 RESID 43 (W): HA 4.549 4.549 4.566 -0.017 RESID 43 (W): C 180.400 180.400 177.984 2.416 RESID 43 (W): CA 60.249 60.249 58.445 1.804 RESID 43 (W): CB 29.592 29.592 29.391 0.201 RESID 44 (C): N 124.462 124.462 117.300 7.162 RESID 44 (C): HA 4.251 4.251 4.261 -0.010 RESID 44 (C): C 178.643 178.643 176.910 1.733 RESID 44 (C): CA 64.849 64.849 63.415 1.434 RESID 44 (C): CB 29.422 29.422 27.160 2.262 RESID 44 (C): H 9.591 9.591 7.842 1.749 RESID 45 (R): N 117.248 117.248 117.244 0.004 RESID 45 (R): HA 4.176 4.176 4.614 -0.438 RESID 45 (R): C 180.302 180.302 177.567 2.735 RESID 45 (R): CA 56.943 56.943 57.724 -0.781 RESID 45 (R): CB 27.631 27.631 29.615 -1.984 RESID 45 (R): H 7.955 7.955 7.720 0.235 RESID 46 (K): N 120.318 120.318 118.334 1.984 RESID 46 (K): HA 4.272 4.272 4.340 -0.068 RESID 46 (K): C 177.755 177.755 178.318 -0.563 RESID 46 (K): CA 58.769 58.769 58.210 0.559 RESID 46 (K): CB 33.157 33.157 32.858 0.299 RESID 46 (K): H 8.129 8.129 7.814 0.315 RESID 47 (E): N 114.278 114.278 118.701 -4.423 RESID 47 (E): HA 4.891 4.891 4.495 0.396 RESID 47 (E): C 178.701 178.701 178.746 -0.045 RESID 47 (E): CA 56.554 56.554 58.502 -1.948 RESID 47 (E): CB 29.766 29.766 29.442 0.324 RESID 47 (E): H 7.386 7.386 7.844 -0.458 RESID 48 (T): N 115.665 115.665 117.059 -1.394 RESID 48 (T): HA 4.048 4.048 4.242 -0.194 RESID 48 (T): C 172.392 172.392 174.441 -2.049 RESID 48 (T): CA 69.426 69.426 68.211 1.215 RESID 48 (T): CB 66.906 66.906 66.501 0.405 RESID 48 (T): H 7.810 7.810 7.646 0.164 RESID 49 (P): HA 4.289 4.289 4.230 0.059 RESID 49 (P): C 179.828 179.828 178.754 1.074 RESID 49 (P): CA 66.599 66.599 66.432 0.167 RESID 49 (P): CB 31.034 31.034 31.038 -0.003 RESID 50 (Y): N 116.950 116.950 116.000 0.950 RESID 50 (Y): HA 4.138 4.138 4.246 -0.108 RESID 50 (Y): C 179.488 179.488 178.082 1.406 RESID 50 (Y): CA 61.135 61.135 60.874 0.261 RESID 50 (Y): CB 38.301 38.301 37.604 0.697 RESID 50 (Y): H 7.071 7.071 7.299 -0.228 RESID 51 (L): N 123.989 123.989 120.190 3.799 RESID 51 (L): HA 3.670 3.670 3.835 -0.165 RESID 51 (L): C 178.072 178.072 178.908 -0.836 RESID 51 (L): CA 58.676 58.676 57.902 0.774 RESID 51 (L): CB 42.617 42.617 41.349 1.268 RESID 51 (L): H 8.243 8.243 8.222 0.021 RESID 52 (L): N 119.857 119.857 120.043 -0.186 RESID 52 (L): HA 4.327 4.327 4.074 0.253 RESID 52 (L): C 178.704 178.704 178.473 0.231 RESID 52 (L): CA 58.575 58.575 58.456 0.118 RESID 52 (L): CB 42.738 42.738 41.610 1.128 RESID 52 (L): H 9.085 9.085 8.650 0.435 RESID 53 (K): N 118.658 118.658 118.932 -0.274 RESID 53 (K): HA 4.109 4.109 3.905 0.204 RESID 53 (K): C 179.786 179.786 178.864 0.922 RESID 53 (K): CA 59.721 59.721 59.971 -0.250 RESID 53 (K): CB 33.159 33.159 32.205 0.954 RESID 53 (K): H 7.807 7.807 8.217 -0.410 RESID 54 (T): N 116.869 116.869 115.983 0.886 RESID 54 (T): HA 3.965 3.965 4.332 -0.367 RESID 54 (T): C 175.328 175.328 176.874 -1.546 RESID 54 (T): CA 67.683 67.683 66.760 0.923 RESID 54 (T): CB 68.452 68.452 68.960 -0.508 RESID 54 (T): H 7.771 7.771 7.880 -0.109 RESID 55 (Y): N 122.202 122.202 123.315 -1.113 RESID 55 (Y): HA 4.272 4.272 4.223 0.049 RESID 55 (Y): C 176.809 176.809 177.280 -0.471 RESID 55 (Y): CA 62.737 62.737 62.024 0.713 RESID 55 (Y): CB 39.280 39.280 38.305 0.975 RESID 55 (Y): H 9.145 9.145 8.887 0.258 RESID 56 (N): N 113.858 113.858 118.021 -4.163 RESID 56 (N): HA 4.263 4.263 4.197 0.066 RESID 56 (N): C 177.427 177.427 177.341 0.086 RESID 56 (N): CA 55.930 55.930 56.300 -0.370 RESID 56 (N): CB 37.954 37.954 38.099 -0.145 RESID 56 (N): H 8.850 8.850 8.663 0.187 RESID 57 (A): N 118.829 118.829 122.029 -3.200 RESID 57 (A): HA 4.064 4.064 4.014 0.050 RESID 57 (A): C 180.445 180.445 179.321 1.124 RESID 57 (A): CA 54.351 54.351 54.537 -0.186 RESID 57 (A): CB 19.194 19.194 18.383 0.811 RESID 57 (A): H 7.436 7.436 7.607 -0.171 RESID 58 (F): N 112.082 112.082 114.895 -2.813 RESID 58 (F): HA 4.921 4.921 4.700 0.221 RESID 58 (F): C 176.999 176.999 177.541 -0.542 RESID 58 (F): CA 58.067 58.067 57.800 0.267 RESID 58 (F): CB 40.490 40.490 39.428 1.062 RESID 58 (F): H 7.480 7.480 7.668 -0.188 RESID 59 (K): N 120.666 120.666 121.001 -0.335 RESID 59 (K): HA 4.803 4.803 4.213 0.590 RESID 59 (K): C 177.157 177.157 177.558 -0.401 RESID 59 (K): CA 59.081 59.081 59.210 -0.129 RESID 59 (K): CB 30.568 30.568 31.390 -0.822 RESID 59 (K): H 8.411 8.411 8.359 0.052 RESID 60 (D): N 118.908 118.908 117.881 1.027 RESID 60 (D): HA 5.125 5.125 4.491 0.634 RESID 60 (D): C 176.889 176.889 176.502 0.387 RESID 60 (D): CA 54.649 54.649 55.902 -1.253 RESID 60 (D): CB 40.712 40.712 40.934 -0.222 RESID 60 (D): H 8.574 8.574 8.517 0.057 RESID 61 (K): N 121.021 121.021 118.605 2.416 RESID 61 (K): HA 4.714 4.714 4.636 0.078 RESID 61 (K): C 175.968 175.968 176.856 -0.888 RESID 61 (K): CA 55.137 55.137 54.817 0.320 RESID 61 (K): CB 33.078 33.078 35.129 -2.051 RESID 61 (K): H 8.278 8.278 7.766 0.512 RESID 62 (G): C 173.837 173.837 173.554 0.283 RESID 62 (G): CA 47.050 47.050 44.912 2.138 RESID 63 (F): N 120.476 120.476 121.462 -0.986 RESID 63 (F): HA 6.033 6.033 5.650 0.383 RESID 63 (F): C 173.613 173.613 173.159 0.454 RESID 63 (F): CA 55.850 55.850 57.023 -1.173 RESID 63 (F): CB 42.675 42.675 43.207 -0.532 RESID 63 (F): H 7.413 7.413 8.240 -0.827 RESID 64 (T): N 119.903 119.903 115.476 4.427 RESID 64 (T): HA 4.097 4.097 4.716 -0.619 RESID 64 (T): C 170.397 170.397 171.909 -1.512 RESID 64 (T): CA 60.261 60.261 60.570 -0.309 RESID 64 (T): CB 69.507 69.507 71.483 -1.975 RESID 64 (T): H 7.665 7.665 8.233 -0.568 RESID 65 (I): N 117.277 117.277 123.216 -5.939 RESID 65 (I): HA 4.476 4.476 4.562 -0.086 RESID 65 (I): C 173.056 173.056 173.657 -0.601 RESID 65 (I): CA 59.708 59.708 60.554 -0.846 RESID 65 (I): CB 39.845 39.845 40.300 -0.455 RESID 65 (I): H 7.321 7.321 8.589 -1.268 RESID 66 (Y): N 131.968 131.968 129.162 2.806 RESID 66 (Y): HA 5.247 5.247 5.380 -0.133 RESID 66 (Y): C 174.074 174.074 175.452 -1.378 RESID 66 (Y): CA 54.965 54.965 55.631 -0.666 RESID 66 (Y): CB 41.117 41.117 39.807 1.310 RESID 66 (Y): H 9.038 9.038 9.203 -0.165 RESID 67 (G): N 114.364 114.364 115.623 -1.259 RESID 67 (G): C 172.461 172.461 172.574 -0.113 RESID 67 (G): CA 45.000 45.000 44.324 0.676 RESID 67 (G): H 9.188 9.188 9.084 0.104 RESID 68 (V): N 126.938 126.938 118.578 8.360 RESID 68 (V): HA 4.136 4.136 5.196 -1.060 RESID 68 (V): C 173.822 173.822 174.042 -0.220 RESID 68 (V): CA 61.498 61.498 59.619 1.879 RESID 68 (V): CB 33.558 33.558 33.550 0.008 RESID 68 (V): H 9.309 9.309 9.347 -0.038 RESID 69 (S): N 118.813 118.813 120.065 -1.252 RESID 69 (S): HA 5.527 5.527 5.377 0.150 RESID 69 (S): C 175.753 175.753 173.186 2.567 RESID 69 (S): CA 54.407 54.407 55.416 -1.009 RESID 69 (S): CB 63.630 63.630 65.490 -1.860 RESID 69 (S): H 8.124 8.124 8.422 -0.298 RESID 70 (T): N 113.861 113.861 120.983 -7.122 RESID 70 (T): HA 4.381 4.381 4.482 -0.102 RESID 70 (T): C 175.001 175.001 174.025 0.976 RESID 70 (T): CA 60.259 60.259 59.883 0.376 RESID 70 (T): CB 67.291 67.291 68.410 -1.119 RESID 70 (T): H 7.656 7.656 8.561 -0.905 RESID 71 (D): N 125.133 125.133 122.270 2.863 RESID 71 (D): HA 4.070 4.070 4.497 -0.427 RESID 71 (D): C 175.685 175.685 177.172 -1.487 RESID 71 (D): CA 57.612 57.612 55.405 2.207 RESID 71 (D): CB 42.369 42.369 41.798 0.571 RESID 71 (D): H 8.931 8.931 7.402 1.529 RESID 72 (R): N 118.814 118.814 119.253 -0.439 RESID 72 (R): HA 4.195 4.195 4.039 0.156 RESID 72 (R): C 177.300 177.300 176.669 0.631 RESID 72 (R): CA 56.809 56.809 58.887 -2.078 RESID 72 (R): CB 31.111 31.111 30.680 0.431 RESID 72 (R): H 8.057 8.057 8.386 -0.329 RESID 73 (R): N 118.174 118.174 116.152 2.022 RESID 73 (R): HA 4.754 4.754 4.547 0.207 RESID 73 (R): C 176.503 176.503 175.256 1.247 RESID 73 (R): CA 54.536 54.536 54.952 -0.416 RESID 73 (R): CB 31.028 31.028 32.134 -1.106 RESID 73 (R): H 8.639 8.639 7.477 1.162 RESID 74 (E): N 127.609 127.609 123.949 3.660 RESID 74 (E): HA 4.079 4.079 4.220 -0.141 RESID 74 (E): C 178.107 178.107 177.945 0.162 RESID 74 (E): CA 59.785 59.785 60.888 -1.103 RESID 74 (E): CB 30.098 30.098 29.563 0.535 RESID 74 (E): H 9.129 9.129 8.782 0.347 RESID 75 (E): N 117.874 117.874 117.761 0.113 RESID 75 (E): HA 4.100 4.100 4.143 -0.043 RESID 75 (E): C 178.993 178.993 178.530 0.463 RESID 75 (E): CA 60.127 60.127 59.042 1.085 RESID 75 (E): CB 29.291 29.291 28.708 0.583 RESID 75 (E): H 9.745 9.745 8.822 0.923 RESID 76 (D): N 119.182 119.182 121.383 -2.201 RESID 76 (D): HA 4.366 4.366 4.419 -0.053 RESID 76 (D): C 178.107 178.107 177.826 0.281 RESID 76 (D): CA 56.973 56.973 57.546 -0.573 RESID 76 (D): CB 40.520 40.520 40.427 0.093 RESID 76 (D): H 7.004 7.004 8.568 -1.564 RESID 77 (W): N 123.008 123.008 121.991 1.017 RESID 77 (W): HA 4.149 4.149 4.269 -0.120 RESID 77 (W): C 176.236 176.236 177.967 -1.731 RESID 77 (W): CA 60.483 60.483 60.709 -0.226 RESID 77 (W): CB 28.535 28.535 29.375 -0.840 RESID 77 (W): H 7.112 7.112 8.046 -0.934 RESID 78 (K): N 115.727 115.727 118.763 -3.036 RESID 78 (K): HA 3.245 3.245 3.351 -0.106 RESID 78 (K): C 179.426 179.426 178.888 0.538 RESID 78 (K): CA 60.432 60.432 59.665 0.767 RESID 78 (K): CB 32.745 32.745 31.639 1.106 RESID 78 (K): H 8.431 8.431 8.679 -0.248 RESID 79 (K): N 118.321 118.321 119.404 -1.083 RESID 79 (K): HA 4.020 4.020 3.951 0.069 RESID 79 (K): C 178.239 178.239 178.483 -0.244 RESID 79 (K): CA 59.067 59.067 59.372 -0.305 RESID 79 (K): CB 32.463 32.463 32.466 -0.003 RESID 79 (K): H 7.690 7.690 8.060 -0.370 RESID 80 (A): N 120.679 120.679 122.304 -1.625 RESID 80 (A): HA 4.155 4.155 4.250 -0.095 RESID 80 (A): C 178.811 178.811 179.769 -0.958 RESID 80 (A): CA 55.087 55.087 55.114 -0.027 RESID 80 (A): CB 18.758 18.758 18.350 0.408 RESID 80 (A): H 7.560 7.560 7.856 -0.296 RESID 81 (I): N 118.019 118.019 119.127 -1.108 RESID 81 (I): HA 3.402 3.402 3.592 -0.190 RESID 81 (I): C 178.113 178.113 178.301 -0.188 RESID 81 (I): CA 64.520 64.520 64.455 0.065 RESID 81 (I): CB 38.204 38.204 37.551 0.653 RESID 81 (I): H 7.514 7.514 8.096 -0.582 RESID 82 (E): N 117.252 117.252 120.037 -2.785 RESID 82 (E): HA 4.094 4.094 3.861 0.233 RESID 82 (E): C 179.558 179.558 178.843 0.715 RESID 82 (E): CA 58.580 58.580 58.896 -0.316 RESID 82 (E): CB 29.383 29.383 28.870 0.513 RESID 82 (E): H 7.401 7.401 7.593 -0.192 RESID 83 (E): N 119.340 119.340 119.721 -0.381 RESID 83 (E): HA 3.898 3.898 3.993 -0.095 RESID 83 (E): C 178.740 178.740 178.749 -0.009 RESID 83 (E): CA 58.999 58.999 59.176 -0.177 RESID 83 (E): CB 29.920 29.920 29.672 0.248 RESID 83 (E): H 8.191 8.191 8.197 -0.006 RESID 84 (D): N 118.449 118.449 115.614 2.835 RESID 84 (D): HA 4.274 4.274 4.534 -0.260 RESID 84 (D): C 175.597 175.597 175.440 0.157 RESID 84 (D): CA 55.047 55.047 54.539 0.508 RESID 84 (D): CB 39.896 39.896 40.795 -0.900 RESID 84 (D): H 8.252 8.252 8.008 0.244 RESID 85 (K): N 116.410 116.410 115.772 0.638 RESID 85 (K): HA 3.173 3.173 3.151 0.022 RESID 85 (K): C 176.856 176.856 175.882 0.974 RESID 85 (K): CA 55.973 55.973 56.606 -0.633 RESID 85 (K): CB 28.868 28.868 29.357 -0.489 RESID 85 (K): H 7.890 7.890 7.453 0.437 RESID 86 (S): N 112.295 112.295 113.637 -1.342 RESID 86 (S): HA 3.139 3.139 3.452 -0.313 RESID 86 (S): C 175.805 175.805 172.905 2.900 RESID 86 (S): CA 53.637 53.637 56.865 -3.228 RESID 86 (S): CB 60.736 60.736 61.039 -0.303 RESID 86 (S): H 7.327 7.327 7.358 -0.031 RESID 87 (Y): N 120.962 120.962 122.988 -2.026 RESID 87 (Y): HA 4.305 4.305 4.067 0.238 RESID 87 (Y): C 177.064 177.064 174.769 2.295 RESID 87 (Y): CA 57.223 57.223 58.620 -1.397 RESID 87 (Y): CB 36.353 36.353 36.162 0.191 RESID 87 (Y): H 6.933 6.933 7.552 -0.619 RESID 88 (W): N 118.597 118.597 119.424 -0.827 RESID 88 (W): HA 4.851 4.851 4.688 0.163 RESID 88 (W): C 175.456 175.456 174.787 0.669 RESID 88 (W): CA 56.236 56.236 54.020 2.216 RESID 88 (W): CB 25.727 25.727 29.174 -3.447 RESID 88 (W): H 6.552 6.552 7.203 -0.651 RESID 89 (N): N 118.067 118.067 120.545 -2.478 RESID 89 (N): HA 5.049 5.049 4.485 0.564 RESID 89 (N): C 173.773 173.773 174.288 -0.515 RESID 89 (N): CA 55.456 55.456 53.458 1.998 RESID 89 (N): CB 39.197 39.197 36.787 2.410 RESID 89 (N): H 7.864 7.864 8.394 -0.530 RESID 90 (Q): N 125.392 125.392 122.275 3.117 RESID 90 (Q): HA 5.497 5.497 5.363 0.134 RESID 90 (Q): C 176.491 176.491 175.272 1.219 RESID 90 (Q): CA 55.460 55.460 54.465 0.994 RESID 90 (Q): CB 31.227 31.227 32.559 -1.332 RESID 90 (Q): H 7.904 7.904 8.168 -0.264 RESID 91 (V): N 114.434 114.434 116.670 -2.236 RESID 91 (V): HA 5.480 5.480 4.972 0.508 RESID 91 (V): C 174.248 174.248 173.012 1.236 RESID 91 (V): CA 59.006 59.006 59.062 -0.056 RESID 91 (V): CB 36.638 36.638 35.420 1.218 RESID 91 (V): H 9.585 9.585 9.079 0.506 RESID 92 (L): N 126.910 126.910 124.600 2.310 RESID 92 (L): HA 4.069 4.069 4.165 -0.096 RESID 92 (L): C 177.696 177.696 175.784 1.912 RESID 92 (L): CA 52.844 52.844 52.526 0.318 RESID 92 (L): CB 42.947 42.947 42.108 0.839 RESID 92 (L): H 8.941 8.941 8.404 0.537 RESID 93 (L): N 125.673 125.673 128.650 -2.977 RESID 93 (L): HA 4.400 4.400 4.257 0.143 RESID 93 (L): C 177.291 177.291 176.426 0.865 RESID 93 (L): CA 54.951 54.951 55.133 -0.182 RESID 93 (L): CB 43.179 43.179 41.725 1.454 RESID 93 (L): H 8.038 8.038 8.674 -0.636 RESID 94 (Q): N 122.206 122.206 122.375 -0.169 RESID 94 (Q): HA 4.237 4.237 4.173 0.064 RESID 94 (Q): C 178.246 178.246 176.853 1.393 RESID 94 (Q): CA 55.775 55.775 55.862 -0.087 RESID 94 (Q): CB 29.255 29.255 29.614 -0.359 RESID 94 (Q): H 9.298 9.298 8.412 0.886 RESID 95 (K): N 122.668 122.668 120.565 2.103 RESID 95 (K): HA 3.966 3.966 4.033 -0.067 RESID 95 (K): C 178.787 178.787 178.219 0.568 RESID 95 (K): CA 60.072 60.072 59.144 0.928 RESID 95 (K): CB 32.465 32.465 32.138 0.327 RESID 95 (K): H 8.645 8.645 8.565 0.081 RESID 96 (D): N 116.775 116.775 118.153 -1.378 RESID 96 (D): HA 4.580 4.580 4.570 0.010 RESID 96 (D): C 176.220 176.220 178.064 -1.844 RESID 96 (D): CA 56.346 56.346 56.599 -0.253 RESID 96 (D): CB 40.557 40.557 40.960 -0.403 RESID 96 (D): H 8.606 8.606 8.191 0.415 RESID 97 (D): N 118.213 118.213 120.121 -1.908 RESID 97 (D): HA 4.927 4.927 4.344 0.583 RESID 97 (D): C 176.954 176.954 178.297 -1.343 RESID 97 (D): CA 55.359 55.359 56.676 -1.317 RESID 97 (D): CB 42.324 42.324 40.671 1.653 RESID 97 (D): H 7.988 7.988 8.305 -0.317 RESID 98 (V): N 118.907 118.907 119.801 -0.894 RESID 98 (V): HA 3.416 3.416 3.523 -0.107 RESID 98 (V): C 176.470 176.470 177.444 -0.974 RESID 98 (V): CA 67.778 67.778 66.183 1.595 RESID 98 (V): CB 32.391 32.391 31.470 0.921 RESID 98 (V): H 7.098 7.098 8.573 -1.475 RESID 99 (K): N 117.909 117.909 119.761 -1.852 RESID 99 (K): HA 3.943 3.943 3.907 0.036 RESID 99 (K): C 178.762 178.762 178.130 0.632 RESID 99 (K): CA 60.145 60.145 60.113 0.032 RESID 99 (K): CB 32.012 32.012 32.003 0.009 RESID 99 (K): H 8.304 8.304 7.721 0.583 RESID 100 (D): N 117.843 117.843 119.742 -1.899 RESID 100 (D): HA 4.478 4.478 4.455 0.023 RESID 100 (D): C 179.694 179.694 179.060 0.634 RESID 100 (D): CA 57.526 57.526 57.547 -0.021 RESID 100 (D): CB 40.828 40.828 40.675 0.153 RESID 100 (D): H 8.024 8.024 7.708 0.316 RESID 101 (V): N 122.202 122.202 120.676 1.526 RESID 101 (V): HA 3.995 3.995 3.362 0.633 RESID 101 (V): C 178.533 178.533 177.667 0.866 RESID 101 (V): CA 67.002 67.002 66.849 0.153 RESID 101 (V): CB 32.037 32.037 31.838 0.199 RESID 101 (V): H 8.205 8.205 7.981 0.224 RESID 102 (L): N 118.798 118.798 119.259 -0.461 RESID 102 (L): HA 3.780 3.780 3.806 -0.026 RESID 102 (L): C 180.254 180.254 178.885 1.369 RESID 102 (L): CA 58.941 58.941 58.136 0.805 RESID 102 (L): CB 40.439 40.439 41.319 -0.880 RESID 102 (L): H 8.422 8.422 8.119 0.303 RESID 103 (E): N 116.915 116.915 119.492 -2.577 RESID 103 (E): HA 4.135 4.135 3.870 0.265 RESID 103 (E): C 180.910 180.910 179.509 1.401 RESID 103 (E): CA 59.403 59.403 59.483 -0.080 RESID 103 (E): CB 29.731 29.731 29.615 0.116 RESID 103 (E): H 8.262 8.262 7.954 0.308 RESID 104 (S): N 117.866 117.866 116.052 1.814 RESID 104 (S): HA 4.216 4.216 4.119 0.097 RESID 104 (S): C 175.455 175.455 176.699 -1.244 RESID 104 (S): CA 62.019 62.019 61.875 0.144 RESID 104 (S): CB 62.891 62.891 63.076 -0.185 RESID 104 (S): H 8.544 8.544 7.872 0.672 RESID 105 (Y): N 117.278 117.278 117.944 -0.666 RESID 105 (Y): HA 4.272 4.272 4.545 -0.273 RESID 105 (Y): C 174.750 174.750 175.751 -1.001 RESID 105 (Y): CA 59.859 59.859 57.183 2.676 RESID 105 (Y): CB 39.711 39.711 37.332 2.379 RESID 105 (Y): H 7.691 7.691 7.612 0.079 RESID 106 (C): N 116.897 116.897 118.256 -1.359 RESID 106 (C): HA 3.895 3.895 4.082 -0.187 RESID 106 (C): C 174.056 174.056 173.116 0.940 RESID 106 (C): CA 59.610 59.610 60.316 -0.706 RESID 106 (C): CB 25.032 25.032 25.592 -0.560 RESID 106 (C): H 7.862 7.862 8.400 -0.538 RESID 107 (I): N 118.885 118.885 122.115 -3.230 RESID 107 (I): HA 3.339 3.339 4.130 -0.791 RESID 107 (I): C 176.793 176.793 174.999 1.794 RESID 107 (I): CA 62.745 62.745 59.651 3.094 RESID 107 (I): CB 38.079 38.079 37.944 0.135 RESID 107 (I): H 7.707 7.707 8.169 -0.462 RESID 108 (V): N 123.983 123.983 120.635 3.348 RESID 108 (V): HA 4.274 4.274 4.279 -0.005 RESID 108 (V): C 175.476 175.476 174.912 0.564 RESID 108 (V): CA 61.624 61.624 61.534 0.090 RESID 108 (V): CB 33.008 33.008 32.510 0.498 RESID 108 (V): H 8.656 8.656 8.194 0.462 RESID 109 (G): N 110.120 110.120 107.189 2.931 RESID 109 (G): C 169.982 169.982 171.832 -1.850 RESID 109 (G): CA 44.603 44.603 44.799 -0.196 RESID 109 (G): H 7.500 7.500 7.006 0.494 RESID 110 (F): N 115.276 115.276 117.919 -2.643 RESID 110 (F): HA 4.774 4.774 5.279 -0.505 RESID 110 (F): C 174.361 174.361 174.245 0.116 RESID 110 (F): CA 55.687 55.687 55.750 -0.063 RESID 110 (F): CB 41.951 41.951 41.998 -0.047 RESID 110 (F): H 8.203 8.203 8.274 -0.071 RESID 111 (P): HA 5.359 5.359 5.332 0.027 RESID 111 (P): C 175.691 175.691 175.696 -0.005 RESID 111 (P): CA 63.157 63.157 62.666 0.492 RESID 111 (P): CB 35.304 35.304 33.347 1.957 RESID 112 (H): N 123.708 123.708 120.427 3.281 RESID 112 (H): HA 4.963 4.963 4.949 0.014 RESID 112 (H): C 173.649 173.649 173.797 -0.148 RESID 112 (H): CA 57.074 57.074 55.622 1.452 RESID 112 (H): CB 32.197 32.197 34.205 -2.007 RESID 112 (H): H 8.952 8.952 8.473 0.479 RESID 113 (I): N 128.596 128.596 122.009 6.587 RESID 113 (I): HA 5.697 5.697 5.389 0.308 RESID 113 (I): C 176.130 176.130 174.728 1.402 RESID 113 (I): CA 60.995 60.995 60.179 0.816 RESID 113 (I): CB 38.055 38.055 41.120 -3.065 RESID 113 (I): H 8.808 8.808 8.643 0.165 RESID 114 (I): N 119.668 119.668 120.828 -1.160 RESID 114 (I): HA 4.973 4.973 4.883 0.090 RESID 114 (I): C 173.186 173.186 173.394 -0.208 RESID 114 (I): CA 58.730 58.730 58.896 -0.166 RESID 114 (I): CB 42.540 42.540 42.216 0.324 RESID 114 (I): H 8.721 8.721 9.054 -0.333 RESID 115 (L): N 122.770 122.770 124.313 -1.543 RESID 115 (L): HA 5.275 5.275 5.139 0.136 RESID 115 (L): C 173.601 173.601 174.522 -0.921 RESID 115 (L): CA 53.782 53.782 53.412 0.370 RESID 115 (L): CB 46.134 46.134 45.145 0.989 RESID 115 (L): H 8.665 8.665 9.100 -0.435 RESID 116 (V): N 130.411 130.411 128.660 1.751 RESID 116 (V): HA 4.858 4.858 4.961 -0.103 RESID 116 (V): C 174.565 174.565 175.138 -0.573 RESID 116 (V): CA 60.804 60.804 60.210 0.594 RESID 116 (V): CB 33.915 33.915 34.562 -0.647 RESID 116 (V): H 9.472 9.472 9.263 0.209 RESID 117 (D): N 127.896 127.896 127.037 0.859 RESID 117 (D): HA 4.392 4.392 4.563 -0.171 RESID 117 (D): C 176.567 176.567 176.517 0.050 RESID 117 (D): CA 52.600 52.600 52.435 0.165 RESID 117 (D): CB 40.584 40.584 39.896 0.688 RESID 117 (D): H 9.429 9.429 8.684 0.745 RESID 118 (P): HA 4.194 4.194 4.098 0.096 RESID 118 (P): C 177.534 177.534 178.332 -0.798 RESID 118 (P): CA 65.165 65.165 65.242 -0.077 RESID 118 (P): CB 32.813 32.813 31.901 0.912 RESID 119 (E): N 114.015 114.015 117.995 -3.980 RESID 119 (E): HA 4.339 4.339 4.079 0.260 RESID 119 (E): C 176.722 176.722 177.823 -1.101 RESID 119 (E): CA 55.639 55.639 57.975 -2.336 RESID 119 (E): CB 30.577 30.577 29.839 0.738 RESID 119 (E): H 7.733 7.733 8.057 -0.324 RESID 120 (G): N 108.218 108.218 106.342 1.876 RESID 120 (G): C 174.110 174.110 172.793 1.317 RESID 120 (G): CA 45.396 45.396 44.647 0.749 RESID 120 (G): H 8.588 8.588 8.470 0.118 RESID 121 (K): N 121.778 121.778 120.144 1.634 RESID 121 (K): HA 4.859 4.859 5.172 -0.313 RESID 121 (K): C 176.458 176.458 175.463 0.995 RESID 121 (K): CA 54.962 54.962 54.332 0.630 RESID 121 (K): CB 33.452 33.452 36.044 -2.591 RESID 121 (K): H 8.600 8.600 8.585 0.015 RESID 122 (I): N 122.058 122.058 125.875 -3.817 RESID 122 (I): HA 4.272 4.272 4.298 -0.026 RESID 122 (I): C 177.084 177.084 176.738 0.346 RESID 122 (I): CA 62.819 62.819 62.252 0.567 RESID 122 (I): CB 38.648 38.648 36.850 1.798 RESID 122 (I): H 9.006 9.006 9.166 -0.160 RESID 123 (V): N 120.561 120.561 129.104 -8.543 RESID 123 (V): HA 4.755 4.755 3.892 0.863 RESID 123 (V): C 175.584 175.584 176.067 -0.483 RESID 123 (V): CA 61.151 61.151 63.976 -2.825 RESID 123 (V): CB 33.401 33.401 31.485 1.916 RESID 123 (V): H 9.054 9.054 8.917 0.137 RESID 124 (A): N 121.102 121.102 119.895 1.207 RESID 124 (A): HA 4.657 4.657 4.778 -0.121 RESID 124 (A): C 174.832 174.832 174.907 -0.075 RESID 124 (A): CA 52.460 52.460 51.774 0.686 RESID 124 (A): CB 22.830 22.830 21.682 1.148 RESID 124 (A): H 7.793 7.793 7.429 0.364 RESID 125 (K): N 117.637 117.637 118.354 -0.717 RESID 125 (K): HA 5.033 5.033 4.912 0.121 RESID 125 (K): C 173.417 173.417 175.828 -2.411 RESID 125 (K): CA 55.141 55.141 55.239 -0.097 RESID 125 (K): CB 36.651 36.651 35.486 1.165 RESID 125 (K): H 8.872 8.872 8.279 0.593 RESID 126 (E): N 115.236 115.236 115.315 -0.079 RESID 126 (E): HA 3.998 3.998 3.953 0.045 RESID 126 (E): C 175.998 175.998 175.524 0.474 RESID 126 (E): CA 56.962 56.962 57.500 -0.538 RESID 126 (E): CB 26.435 26.435 26.980 -0.545 RESID 126 (E): H 7.941 7.941 8.503 -0.562 RESID 127 (L): N 118.584 118.584 119.658 -1.074 RESID 127 (L): HA 4.382 4.382 4.209 0.173 RESID 127 (L): C 176.766 176.766 176.941 -0.175 RESID 127 (L): CA 54.609 54.609 54.690 -0.081 RESID 127 (L): CB 43.963 43.963 42.428 1.535 RESID 127 (L): H 7.300 7.300 7.957 -0.657 RESID 128 (R): N 118.625 118.625 122.285 -3.660 RESID 128 (R): HA 4.475 4.475 4.305 0.170 RESID 128 (R): C 177.113 177.113 177.577 -0.464 RESID 128 (R): CA 53.390 53.390 55.175 -1.785 RESID 128 (R): CB 34.612 34.612 31.140 3.472 RESID 128 (R): H 7.929 7.929 8.231 -0.302 RESID 129 (G): N 114.010 114.010 113.499 0.511 RESID 129 (G): C 175.931 175.931 175.301 0.630 RESID 129 (G): CA 45.461 45.461 47.572 -2.111 RESID 129 (G): H 10.649 10.649 8.783 1.866 RESID 130 (D): N 123.975 123.975 119.169 4.806 RESID 130 (D): HA 4.532 4.532 3.945 0.587 RESID 130 (D): C 177.507 177.507 177.195 0.312 RESID 130 (D): CA 57.372 57.372 57.080 0.292 RESID 130 (D): CB 40.903 40.903 40.308 0.595 RESID 130 (D): H 8.540 8.540 8.286 0.254 RESID 131 (D): N 116.806 116.806 120.261 -3.455 RESID 131 (D): HA 4.570 4.570 4.532 0.038 RESID 131 (D): C 179.038 179.038 178.224 0.814 RESID 131 (D): CA 56.983 56.983 56.462 0.521 RESID 131 (D): CB 40.934 40.934 41.164 -0.230 RESID 131 (D): H 7.907 7.907 7.399 0.508 RESID 132 (L): N 123.869 123.869 118.966 4.903 RESID 132 (L): HA 3.791 3.791 4.200 -0.409 RESID 132 (L): C 176.343 176.343 178.393 -2.050 RESID 132 (L): CA 59.784 59.784 58.379 1.405 RESID 132 (L): CB 41.768 41.768 40.995 0.773 RESID 132 (L): H 7.542 7.542 8.584 -1.042 RESID 133 (Y): N 120.042 120.042 119.678 0.364 RESID 133 (Y): HA 3.996 3.996 4.098 -0.102 RESID 133 (Y): C 177.426 177.426 176.878 0.548 RESID 133 (Y): CA 62.133 62.133 62.140 -0.007 RESID 133 (Y): CB 38.576 38.576 38.685 -0.109 RESID 133 (Y): H 7.384 7.384 7.720 -0.336 RESID 134 (N): N 114.936 114.936 117.592 -2.656 RESID 134 (N): HA 4.403 4.403 4.303 0.100 RESID 134 (N): C 178.703 178.703 177.618 1.085 RESID 134 (N): CA 55.809 55.809 56.138 -0.329 RESID 134 (N): CB 38.208 38.208 38.102 0.106 RESID 134 (N): H 8.399 8.399 7.751 0.648 RESID 135 (T): N 117.387 117.387 114.198 3.189 RESID 135 (T): HA 3.920 3.920 3.681 0.239 RESID 135 (T): C 175.323 175.323 176.478 -1.155 RESID 135 (T): CA 67.402 67.402 65.706 1.696 RESID 135 (T): CB 68.111 68.111 69.029 -0.919 RESID 135 (T): H 8.265 8.265 8.276 -0.011 RESID 136 (V): N 121.207 121.207 119.474 1.733 RESID 136 (V): HA 3.015 3.015 3.615 -0.600 RESID 136 (V): C 176.457 176.457 176.956 -0.499 RESID 136 (V): CA 68.272 68.272 65.700 2.572 RESID 136 (V): CB 30.941 30.941 30.479 0.462 RESID 136 (V): H 7.595 7.595 7.771 -0.176 RESID 137 (E): N 118.266 118.266 120.168 -1.902 RESID 137 (E): HA 2.682 2.682 3.431 -0.749 RESID 137 (E): C 177.482 177.482 178.030 -0.548 RESID 137 (E): CA 59.930 59.930 59.430 0.500 RESID 137 (E): CB 29.782 29.782 29.019 0.763 RESID 137 (E): H 8.114 8.114 7.946 0.168 RESID 138 (K): N 116.431 116.431 118.564 -2.133 RESID 138 (K): HA 3.768 3.768 3.908 -0.140 RESID 138 (K): C 179.193 179.193 178.408 0.785 RESID 138 (K): CA 59.040 59.040 58.720 0.320 RESID 138 (K): CB 32.158 32.158 31.940 0.218 RESID 138 (K): H 7.133 7.133 7.304 -0.171 RESID 139 (F): N 116.336 116.336 117.012 -0.676 RESID 139 (F): HA 4.010 4.010 4.304 -0.294 RESID 139 (F): C 177.855 177.855 177.458 0.397 RESID 139 (F): CA 62.384 62.384 60.029 2.354 RESID 139 (F): CB 39.352 39.352 38.988 0.364 RESID 139 (F): H 7.338 7.338 7.217 0.121 RESID 140 (V): N 116.491 116.491 117.562 -1.071 RESID 140 (V): HA 3.524 3.524 3.500 0.024 RESID 140 (V): C 177.747 177.747 177.612 0.135 RESID 140 (V): CA 65.242 65.242 65.479 -0.237 RESID 140 (V): CB 31.390 31.390 31.604 -0.214 RESID 140 (V): H 8.332 8.332 8.418 -0.086 RESID 141 (N): N 116.956 116.956 118.252 -1.296 RESID 141 (N): HA 4.826 4.826 4.664 0.162 RESID 141 (N): C 176.997 176.997 176.982 0.015 RESID 141 (N): CA 53.677 53.677 54.793 -1.116 RESID 141 (N): CB 38.448 38.448 39.227 -0.779 RESID 141 (N): H 7.862 7.862 7.463 0.399 RESID 142 (G): N 107.938 107.938 108.818 -0.880 RESID 142 (G): C 174.336 174.336 173.243 1.093 RESID 142 (G): CA 45.985 45.985 43.785 2.200 RESID 142 (G): H 7.466 7.466 8.473 -1.007 RESID 143 (A): N 123.441 123.441 127.418 -3.977 RESID 143 (A): HA 4.341 4.341 4.488 -0.147 RESID 143 (A): C 178.212 178.212 177.832 0.380 RESID 143 (A): CA 52.826 52.826 52.923 -0.097 RESID 143 (A): CB 19.244 19.244 19.344 -0.100 RESID 143 (A): H 7.950 7.950 7.521 0.429 RESID 144 (K): N 120.149 120.149 126.793 -6.644 RESID 144 (K): HA 4.295 4.295 4.673 -0.378 RESID 144 (K): C 176.945 176.945 176.428 0.517 RESID 144 (K): CA 56.519 56.519 55.565 0.954 RESID 144 (K): CB 33.030 33.030 31.402 1.628 RESID 144 (K): H 8.187 8.187 8.569 -0.382 RESID 145 (E): N 120.992 120.992 123.009 -2.017 RESID 145 (E): HA 4.295 4.295 4.429 -0.134 RESID 145 (E): C 177.116 177.116 176.934 0.182 RESID 145 (E): CA 56.903 56.903 56.912 -0.009 RESID 145 (E): CB 30.242 30.242 30.344 -0.102 RESID 145 (E): H 8.363 8.363 8.672 -0.309 RESID 146 (G): N 109.467 109.467 110.975 -1.508 RESID 146 (G): C 174.108 174.108 174.306 -0.198 RESID 146 (G): CA 45.401 45.401 44.511 0.890 RESID 146 (G): H 8.371 8.371 8.283 0.088 RESID 151 (H): HA 4.609 4.609 4.956 -0.347 RESID 151 (H): C 174.258 174.258 174.093 0.165 RESID 151 (H): CA 56.165 56.165 55.737 0.428 RESID 151 (H): CB 30.833 30.833 30.972 -0.139 N HA C CA CB H RESID 3 (L): ----- -0.012 1.721 0.168 -1.075 ----- RESID 4 (A): 1.313 -0.331 3.274 -0.598 -1.018 -0.236 RESID 5 (T): ----- -1.010 -0.379 4.099 -2.622 ----- RESID 6 (G): -0.227 ----- -0.123 -0.810 ----- 0.341 RESID 7 (S): -2.004 -0.075 -0.772 0.891 0.069 0.090 RESID 8 (V): -0.185 -0.282 0.629 0.956 0.207 0.046 RESID 9 (A): 0.646 -0.692 0.209 1.215 -0.997 -0.407 RESID 10 (P): ----- -0.085 -1.089 0.324 0.076 ----- RESID 11 (A): -0.384 -0.052 0.631 1.611 0.238 0.008 RESID 12 (I): -5.806 0.075 -0.430 2.719 4.945 -0.564 RESID 13 (T): 2.235 -0.346 -0.709 1.650 0.704 0.027 RESID 14 (G): -2.517 ----- -2.267 -0.042 ----- -1.191 RESID 15 (I): -2.862 0.367 0.253 -3.102 0.926 -0.746 RESID 16 (D): -0.902 0.763 2.059 0.148 0.332 0.327 RESID 17 (L): -1.574 -0.071 0.155 1.310 1.149 -0.732 RESID 18 (K): -0.461 0.215 -0.774 -1.819 -0.034 0.235 RESID 19 (G): 1.763 ----- 1.054 1.013 ----- -0.857 RESID 20 (N): 1.377 -0.173 0.315 0.318 -1.942 -0.098 RESID 21 (S): 0.002 0.414 0.513 0.415 0.668 0.047 RESID 22 (V): 4.326 -0.064 1.740 2.880 -0.157 0.318 RESID 23 (S): 9.550 0.596 -1.704 0.197 1.211 0.564 RESID 24 (L): 2.672 -0.248 2.551 0.807 0.175 -0.236 RESID 25 (N): 1.424 -0.125 0.549 0.429 1.130 0.071 RESID 26 (D): -0.171 -0.062 -0.216 0.191 -1.614 0.056 RESID 27 (F): 1.728 -0.300 -0.412 0.395 -0.517 -0.079 RESID 28 (K): -1.619 0.241 1.453 -0.005 0.240 -0.404 RESID 29 (G): -0.239 ----- -0.094 0.238 ----- 0.603 RESID 30 (K): 0.063 0.090 0.947 0.178 0.235 0.625 RESID 31 (Y): -1.913 0.143 -0.278 0.577 3.057 -0.632 RESID 32 (V): -5.133 0.322 1.181 -2.328 3.609 -0.093 RESID 33 (L): -1.453 0.162 -0.779 -0.488 1.252 -0.702 RESID 34 (V): -0.437 0.356 -0.545 -0.611 -0.063 0.068 RESID 35 (D): -4.556 0.271 -0.677 -1.522 -1.772 -0.949 RESID 36 (F): 0.614 0.366 -0.243 0.231 -0.258 0.589 RESID 37 (W): -2.540 0.365 -1.113 0.447 -0.215 0.186 RESID 38 (F): -2.601 -0.328 1.942 0.632 -1.074 -0.594 RESID 39 (A): 1.652 -0.282 0.793 2.595 1.027 1.055 RESID 40 (G): -2.855 ----- -1.157 0.370 ----- 0.392 RESID 41 (C): 5.056 -0.000 1.058 0.960 -1.068 0.006 RESID 42 (S): ----- -0.147 ----- 0.053 -0.053 ----- RESID 43 (W): 10.065 -0.017 2.416 1.804 0.201 ----- RESID 44 (C): 7.162 -0.010 1.733 1.434 2.262 1.749 RESID 45 (R): 0.004 -0.438 2.735 -0.781 -1.984 0.235 RESID 46 (K): 1.984 -0.068 -0.563 0.559 0.299 0.315 RESID 47 (E): -4.423 0.396 -0.045 -1.948 0.324 -0.458 RESID 48 (T): -1.394 -0.194 -2.049 1.215 0.405 0.164 RESID 49 (P): ----- 0.059 1.074 0.167 -0.003 ----- RESID 50 (Y): 0.950 -0.108 1.406 0.261 0.697 -0.228 RESID 51 (L): 3.799 -0.165 -0.836 0.774 1.268 0.021 RESID 52 (L): -0.186 0.253 0.231 0.118 1.128 0.435 RESID 53 (K): -0.274 0.204 0.922 -0.250 0.954 -0.410 RESID 54 (T): 0.886 -0.367 -1.546 0.923 -0.508 -0.109 RESID 55 (Y): -1.113 0.049 -0.471 0.713 0.975 0.258 RESID 56 (N): -4.163 0.066 0.086 -0.370 -0.145 0.187 RESID 57 (A): -3.200 0.050 1.124 -0.186 0.811 -0.171 RESID 58 (F): -2.813 0.221 -0.542 0.267 1.062 -0.188 RESID 59 (K): -0.335 0.590 -0.401 -0.129 -0.822 0.052 RESID 60 (D): 1.027 0.634 0.387 -1.253 -0.222 0.057 RESID 61 (K): 2.416 0.078 -0.888 0.320 -2.051 0.512 RESID 62 (G): ----- ----- 0.283 2.138 ----- ----- RESID 63 (F): -0.986 0.383 0.454 -1.173 -0.532 -0.827 RESID 64 (T): 4.427 -0.619 -1.512 -0.309 -1.975 -0.568 RESID 65 (I): -5.939 -0.086 -0.601 -0.846 -0.455 -1.268 RESID 66 (Y): 2.806 -0.133 -1.378 -0.666 1.310 -0.165 RESID 67 (G): -1.259 ----- -0.113 0.676 ----- 0.104 RESID 68 (V): 8.360 -1.060 -0.220 1.879 0.008 -0.038 RESID 69 (S): -1.252 0.150 2.567 -1.009 -1.860 -0.298 RESID 70 (T): -7.122 -0.102 0.976 0.376 -1.119 -0.905 RESID 71 (D): 2.863 -0.427 -1.487 2.207 0.571 1.529 RESID 72 (R): -0.439 0.156 0.631 -2.078 0.431 -0.329 RESID 73 (R): 2.022 0.207 1.247 -0.416 -1.106 1.162 RESID 74 (E): 3.660 -0.141 0.162 -1.103 0.535 0.347 RESID 75 (E): 0.113 -0.043 0.463 1.085 0.583 0.923 RESID 76 (D): -2.201 -0.053 0.281 -0.573 0.093 -1.564 RESID 77 (W): 1.017 -0.120 -1.731 -0.226 -0.840 -0.934 RESID 78 (K): -3.036 -0.106 0.538 0.767 1.106 -0.248 RESID 79 (K): -1.083 0.069 -0.244 -0.305 -0.003 -0.370 RESID 80 (A): -1.625 -0.095 -0.958 -0.027 0.408 -0.296 RESID 81 (I): -1.108 -0.190 -0.188 0.065 0.653 -0.582 RESID 82 (E): -2.785 0.233 0.715 -0.316 0.513 -0.192 RESID 83 (E): -0.381 -0.095 -0.009 -0.177 0.248 -0.006 RESID 84 (D): 2.835 -0.260 0.157 0.508 -0.900 0.244 RESID 85 (K): 0.638 0.022 0.974 -0.633 -0.489 0.437 RESID 86 (S): -1.342 -0.313 2.900 -3.228 -0.303 -0.031 RESID 87 (Y): -2.026 0.238 2.295 -1.397 0.191 -0.619 RESID 88 (W): -0.827 0.163 0.669 2.216 -3.447 -0.651 RESID 89 (N): -2.478 0.564 -0.515 1.998 2.410 -0.530 RESID 90 (Q): 3.117 0.134 1.219 0.994 -1.332 -0.264 RESID 91 (V): -2.236 0.508 1.236 -0.056 1.218 0.506 RESID 92 (L): 2.310 -0.096 1.912 0.318 0.839 0.537 RESID 93 (L): -2.977 0.143 0.865 -0.182 1.454 -0.636 RESID 94 (Q): -0.169 0.064 1.393 -0.087 -0.359 0.886 RESID 95 (K): 2.103 -0.067 0.568 0.928 0.327 0.081 RESID 96 (D): -1.378 0.010 -1.844 -0.253 -0.403 0.415 RESID 97 (D): -1.908 0.583 -1.343 -1.317 1.653 -0.317 RESID 98 (V): -0.894 -0.107 -0.974 1.595 0.921 -1.475 RESID 99 (K): -1.852 0.036 0.632 0.032 0.009 0.583 RESID 100 (D): -1.899 0.023 0.634 -0.021 0.153 0.316 RESID 101 (V): 1.526 0.633 0.866 0.153 0.199 0.224 RESID 102 (L): -0.461 -0.026 1.369 0.805 -0.880 0.303 RESID 103 (E): -2.577 0.265 1.401 -0.080 0.116 0.308 RESID 104 (S): 1.814 0.097 -1.244 0.144 -0.185 0.672 RESID 105 (Y): -0.666 -0.273 -1.001 2.676 2.379 0.079 RESID 106 (C): -1.359 -0.187 0.940 -0.706 -0.560 -0.538 RESID 107 (I): -3.230 -0.791 1.794 3.094 0.135 -0.462 RESID 108 (V): 3.348 -0.005 0.564 0.090 0.498 0.462 RESID 109 (G): 2.931 ----- -1.850 -0.196 ----- 0.494 RESID 110 (F): -2.643 -0.505 0.116 -0.063 -0.047 -0.071 RESID 111 (P): ----- 0.027 -0.005 0.492 1.957 ----- RESID 112 (H): 3.281 0.014 -0.148 1.452 -2.007 0.479 RESID 113 (I): 6.587 0.308 1.402 0.816 -3.065 0.165 RESID 114 (I): -1.160 0.090 -0.208 -0.166 0.324 -0.333 RESID 115 (L): -1.543 0.136 -0.921 0.370 0.989 -0.435 RESID 116 (V): 1.751 -0.103 -0.573 0.594 -0.647 0.209 RESID 117 (D): 0.859 -0.171 0.050 0.165 0.688 0.745 RESID 118 (P): ----- 0.096 -0.798 -0.077 0.912 ----- RESID 119 (E): -3.980 0.260 -1.101 -2.336 0.738 -0.324 RESID 120 (G): 1.876 ----- 1.317 0.749 ----- 0.118 RESID 121 (K): 1.634 -0.313 0.995 0.630 -2.591 0.015 RESID 122 (I): -3.817 -0.026 0.346 0.567 1.798 -0.160 RESID 123 (V): -8.543 0.863 -0.483 -2.825 1.916 0.137 RESID 124 (A): 1.207 -0.121 -0.075 0.686 1.148 0.364 RESID 125 (K): -0.717 0.121 -2.411 -0.097 1.165 0.593 RESID 126 (E): -0.079 0.045 0.474 -0.538 -0.545 -0.562 RESID 127 (L): -1.074 0.173 -0.175 -0.081 1.535 -0.657 RESID 128 (R): -3.660 0.170 -0.464 -1.785 3.472 -0.302 RESID 129 (G): 0.511 ----- 0.630 -2.111 ----- 1.866 RESID 130 (D): 4.806 0.587 0.312 0.292 0.595 0.254 RESID 131 (D): -3.455 0.038 0.814 0.521 -0.230 0.508 RESID 132 (L): 4.903 -0.409 -2.050 1.405 0.773 -1.042 RESID 133 (Y): 0.364 -0.102 0.548 -0.007 -0.109 -0.336 RESID 134 (N): -2.656 0.100 1.085 -0.329 0.106 0.648 RESID 135 (T): 3.189 0.239 -1.155 1.696 -0.919 -0.011 RESID 136 (V): 1.733 -0.600 -0.499 2.572 0.462 -0.176 RESID 137 (E): -1.902 -0.749 -0.548 0.500 0.763 0.168 RESID 138 (K): -2.133 -0.140 0.785 0.320 0.218 -0.171 RESID 139 (F): -0.676 -0.294 0.397 2.354 0.364 0.121 RESID 140 (V): -1.071 0.024 0.135 -0.237 -0.214 -0.086 RESID 141 (N): -1.296 0.162 0.015 -1.116 -0.779 0.399 RESID 142 (G): -0.880 ----- 1.093 2.200 ----- -1.007 RESID 143 (A): -3.977 -0.147 0.380 -0.097 -0.100 0.429 RESID 144 (K): -6.644 -0.378 0.517 0.954 1.628 -0.382 RESID 145 (E): -2.017 -0.134 0.182 -0.009 -0.102 -0.309 RESID 146 (G): -1.508 ----- -0.198 0.890 ----- 0.088 RESID 151 (H): ----- -0.347 0.165 0.428 -0.139 ----- DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 136 Average Difference: 0.220 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 158 Average Difference: 0.018 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 144 Average Difference: -0.191 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 146 Average Difference: -0.243 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 134 Average Difference: -0.177 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 135 Average Difference: 0.022 +/- 0.569 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.372 -0.380 RESID 2 (S): CA 57.555 57.555 58.823 -1.268 RESID 2 (S): CB 64.977 64.977 61.586 3.391 RESID 3 (L): HA 4.439 4.439 3.793 0.646 RESID 3 (L): C 176.631 176.631 176.006 0.625 RESID 3 (L): CA 54.564 54.564 55.384 -0.820 RESID 3 (L): CB 42.724 42.724 40.100 2.624 RESID 4 (A): N 125.483 125.483 116.792 8.691 RESID 4 (A): HA 4.379 4.379 3.996 0.383 RESID 4 (A): C 179.642 179.642 177.002 2.640 RESID 4 (A): CA 51.735 51.735 53.858 -2.123 RESID 4 (A): CB 19.752 19.752 18.363 1.389 RESID 4 (A): H 8.483 8.483 7.640 0.843 RESID 5 (T): HA 3.845 3.845 4.695 -0.850 RESID 5 (T): C 175.487 175.487 174.956 0.531 RESID 5 (T): CA 64.531 64.531 60.103 4.428 RESID 5 (T): CB 68.108 68.108 71.249 -3.141 RESID 6 (G): N 114.298 114.298 113.437 0.861 RESID 6 (G): C 174.324 174.324 174.084 0.240 RESID 6 (G): CA 44.835 44.835 45.044 -0.209 RESID 6 (G): H 9.511 9.511 9.185 0.326 RESID 7 (S): N 115.270 115.270 116.497 -1.227 RESID 7 (S): HA 4.500 4.500 4.508 -0.008 RESID 7 (S): C 173.315 173.315 174.513 -1.198 RESID 7 (S): CA 58.915 58.915 58.227 0.688 RESID 7 (S): CB 64.308 64.308 64.412 -0.104 RESID 7 (S): H 7.736 7.736 7.917 -0.181 RESID 8 (V): N 123.708 123.708 123.815 -0.107 RESID 8 (V): HA 3.832 3.832 3.981 -0.149 RESID 8 (V): C 176.673 176.673 175.905 0.768 RESID 8 (V): CA 63.673 63.673 63.003 0.670 RESID 8 (V): CB 32.222 32.222 32.355 -0.133 RESID 8 (V): H 8.632 8.632 8.405 0.227 RESID 9 (A): N 133.040 133.040 131.919 1.121 RESID 9 (A): HA 4.263 4.263 4.567 -0.304 RESID 9 (A): C 175.404 175.404 175.624 -0.220 RESID 9 (A): CA 50.955 50.955 50.104 0.851 RESID 9 (A): CB 18.030 18.030 18.565 -0.535 RESID 9 (A): H 8.448 8.448 8.640 -0.192 RESID 10 (P): HA 4.331 4.331 4.301 0.030 RESID 10 (P): C 175.071 175.071 176.223 -1.152 RESID 10 (P): CA 62.641 62.641 62.791 -0.150 RESID 10 (P): CB 32.324 32.324 32.312 0.012 RESID 11 (A): N 124.172 124.172 125.290 -1.118 RESID 11 (A): HA 4.244 4.244 4.481 -0.237 RESID 11 (A): C 177.688 177.688 177.630 0.058 RESID 11 (A): CA 53.621 53.621 51.620 2.001 RESID 11 (A): CB 19.327 19.327 18.377 0.950 RESID 11 (A): H 8.221 8.221 8.424 -0.203 RESID 12 (I): N 117.815 117.815 126.553 -8.738 RESID 12 (I): HA 4.328 4.328 4.251 0.077 RESID 12 (I): C 175.013 175.013 175.865 -0.852 RESID 12 (I): CA 62.166 62.166 62.315 -0.148 RESID 12 (I): CB 44.290 44.290 38.596 5.694 RESID 12 (I): H 7.693 7.693 8.048 -0.355 RESID 13 (T): N 121.186 121.186 123.537 -2.351 RESID 13 (T): HA 4.840 4.840 4.812 0.028 RESID 13 (T): C 172.625 172.625 173.693 -1.068 RESID 13 (T): CA 62.297 62.297 61.786 0.511 RESID 13 (T): CB 71.585 71.585 69.644 1.941 RESID 13 (T): H 8.363 8.363 9.631 -1.268 RESID 14 (G): N 110.785 110.785 112.271 -1.486 RESID 14 (G): C 170.040 170.040 172.118 -2.078 RESID 14 (G): CA 44.390 44.390 42.869 1.521 RESID 14 (G): H 7.993 7.993 8.961 -0.968 RESID 15 (I): N 119.088 119.088 120.018 -0.930 RESID 15 (I): HA 5.125 5.125 5.139 -0.014 RESID 15 (I): C 176.359 176.359 175.711 0.648 RESID 15 (I): CA 58.614 58.614 60.117 -1.503 RESID 15 (I): CB 38.639 38.639 39.989 -1.350 RESID 15 (I): H 7.973 7.973 8.469 -0.496 RESID 16 (D): N 126.633 126.633 127.383 -0.750 RESID 16 (D): HA 5.849 5.849 5.504 0.345 RESID 16 (D): C 179.190 179.190 178.019 1.171 RESID 16 (D): CA 52.880 52.880 53.365 -0.485 RESID 16 (D): CB 42.275 42.275 42.543 -0.268 RESID 16 (D): H 9.335 9.335 9.023 0.312 RESID 17 (L): N 116.648 116.648 119.383 -2.735 RESID 17 (L): HA 4.174 4.174 4.117 0.057 RESID 17 (L): C 178.432 178.432 178.837 -0.405 RESID 17 (L): CA 57.981 57.981 57.999 -0.018 RESID 17 (L): CB 42.986 42.986 41.535 1.450 RESID 17 (L): H 8.071 8.071 8.952 -0.881 RESID 18 (K): N 117.401 117.401 118.522 -1.121 RESID 18 (K): HA 4.509 4.509 4.180 0.329 RESID 18 (K): C 176.793 176.793 177.362 -0.569 RESID 18 (K): CA 55.435 55.435 57.503 -2.068 RESID 18 (K): CB 33.063 33.063 32.795 0.267 RESID 18 (K): H 8.207 8.207 8.698 -0.491 RESID 19 (G): N 108.061 108.061 107.128 0.933 RESID 19 (G): C 174.649 174.649 174.118 0.531 RESID 19 (G): CA 45.597 45.597 44.839 0.758 RESID 19 (G): H 8.099 8.099 8.067 0.032 RESID 20 (N): N 121.012 121.012 119.684 1.328 RESID 20 (N): HA 4.905 4.905 4.971 -0.066 RESID 20 (N): C 174.827 174.827 174.643 0.184 RESID 20 (N): CA 52.467 52.467 52.441 0.026 RESID 20 (N): CB 39.676 39.676 40.993 -1.317 RESID 20 (N): H 8.945 8.945 8.781 0.164 RESID 21 (S): N 117.285 117.285 117.918 -0.633 RESID 21 (S): HA 5.000 5.000 5.066 -0.066 RESID 21 (S): C 174.911 174.911 174.583 0.328 RESID 21 (S): CA 58.730 58.730 58.218 0.512 RESID 21 (S): CB 63.162 63.162 62.788 0.374 RESID 21 (S): H 8.740 8.740 8.693 0.047 RESID 22 (V): N 128.665 128.665 127.608 1.057 RESID 22 (V): HA 4.380 4.380 4.271 0.109 RESID 22 (V): C 176.276 176.276 175.803 0.473 RESID 22 (V): CA 62.953 62.953 61.842 1.111 RESID 22 (V): CB 35.582 35.582 33.439 2.143 RESID 22 (V): H 9.125 9.125 8.734 0.391 RESID 23 (S): N 127.457 127.457 121.515 5.942 RESID 23 (S): HA 5.878 5.878 5.406 0.472 RESID 23 (S): C 174.436 174.436 175.282 -0.846 RESID 23 (S): CA 57.101 57.101 56.967 0.134 RESID 23 (S): CB 66.078 66.078 65.358 0.720 RESID 23 (S): H 8.971 8.971 9.447 -0.476 RESID 24 (L): N 126.734 126.734 123.582 3.152 RESID 24 (L): HA 3.467 3.467 3.852 -0.385 RESID 24 (L): C 179.852 179.852 177.708 2.144 RESID 24 (L): CA 58.203 58.203 56.677 1.526 RESID 24 (L): CB 41.978 41.978 42.161 -0.183 RESID 24 (L): H 8.450 8.450 8.623 -0.173 RESID 25 (N): N 115.642 115.642 116.575 -0.933 RESID 25 (N): HA 4.242 4.242 4.424 -0.182 RESID 25 (N): C 176.246 176.246 176.400 -0.154 RESID 25 (N): CA 55.370 55.370 56.083 -0.713 RESID 25 (N): CB 38.771 38.771 38.341 0.430 RESID 25 (N): H 8.505 8.505 8.799 -0.294 RESID 26 (D): N 119.722 119.722 118.498 1.224 RESID 26 (D): HA 4.205 4.205 4.399 -0.194 RESID 26 (D): C 176.708 176.708 176.104 0.604 RESID 26 (D): CA 56.525 56.525 55.459 1.066 RESID 26 (D): CB 39.280 39.280 40.323 -1.043 RESID 26 (D): H 7.731 7.731 7.758 -0.027 RESID 27 (F): N 116.827 116.827 117.539 -0.712 RESID 27 (F): HA 4.480 4.480 4.618 -0.138 RESID 27 (F): C 174.227 174.227 174.500 -0.273 RESID 27 (F): CA 57.071 57.071 57.404 -0.333 RESID 27 (F): CB 39.719 39.719 40.395 -0.675 RESID 27 (F): H 7.390 7.390 7.317 0.073 RESID 28 (K): N 120.357 120.357 122.454 -2.097 RESID 28 (K): HA 4.387 4.387 4.213 0.174 RESID 28 (K): C 177.845 177.845 176.610 1.235 RESID 28 (K): CA 58.002 58.002 57.573 0.429 RESID 28 (K): CB 32.544 32.544 31.150 1.394 RESID 28 (K): H 6.883 6.883 7.592 -0.709 RESID 29 (G): N 112.653 112.653 111.360 1.293 RESID 29 (G): C 173.799 173.799 173.762 0.037 RESID 29 (G): CA 44.988 44.988 44.921 0.067 RESID 29 (G): H 8.930 8.930 8.165 0.765 RESID 30 (K): N 120.516 120.516 119.788 0.728 RESID 30 (K): HA 4.635 4.635 4.562 0.073 RESID 30 (K): C 176.505 176.505 175.129 1.376 RESID 30 (K): CA 55.180 55.180 54.623 0.557 RESID 30 (K): CB 34.857 34.857 35.958 -1.101 RESID 30 (K): H 8.098 8.098 7.628 0.470 RESID 31 (Y): N 117.383 117.383 119.805 -2.422 RESID 31 (Y): HA 4.654 4.654 4.785 -0.131 RESID 31 (Y): C 175.551 175.551 175.858 -0.307 RESID 31 (Y): CA 60.165 60.165 58.885 1.280 RESID 31 (Y): CB 41.193 41.193 38.493 2.700 RESID 31 (Y): H 8.263 8.263 8.883 -0.620 RESID 32 (V): N 120.900 120.900 125.064 -4.164 RESID 32 (V): HA 4.439 4.439 4.921 -0.482 RESID 32 (V): C 175.975 175.975 175.012 0.963 RESID 32 (V): CA 59.706 59.706 60.519 -0.813 RESID 32 (V): CB 35.507 35.507 32.489 3.018 RESID 32 (V): H 9.244 9.244 9.285 -0.041 RESID 33 (L): N 130.058 130.058 130.811 -0.753 RESID 33 (L): HA 5.173 5.173 5.218 -0.045 RESID 33 (L): C 174.693 174.693 175.197 -0.504 RESID 33 (L): CA 53.348 53.348 53.455 -0.107 RESID 33 (L): CB 44.321 44.321 43.781 0.540 RESID 33 (L): H 8.161 8.161 8.439 -0.278 RESID 34 (V): N 129.232 129.232 129.065 0.167 RESID 34 (V): HA 4.982 4.982 4.782 0.200 RESID 34 (V): C 174.285 174.285 174.806 -0.521 RESID 34 (V): CA 61.506 61.506 60.927 0.579 RESID 34 (V): CB 32.378 32.378 32.747 -0.369 RESID 34 (V): H 9.296 9.296 9.298 -0.002 RESID 35 (D): N 123.675 123.675 129.263 -5.588 RESID 35 (D): HA 5.349 5.349 4.982 0.367 RESID 35 (D): C 174.258 174.258 175.537 -1.279 RESID 35 (D): CA 51.054 51.054 53.388 -2.334 RESID 35 (D): CB 40.462 40.462 40.804 -0.342 RESID 35 (D): H 8.015 8.015 8.217 -0.202 RESID 36 (F): N 126.959 126.959 125.278 1.681 RESID 36 (F): HA 5.935 5.935 5.076 0.859 RESID 36 (F): C 175.432 175.432 175.577 -0.145 RESID 36 (F): CA 58.095 58.095 58.452 -0.357 RESID 36 (F): CB 40.030 40.030 39.377 0.653 RESID 36 (F): H 9.171 9.171 9.144 0.027 RESID 37 (W): N 120.839 120.839 123.006 -2.167 RESID 37 (W): HA 5.757 5.757 5.293 0.464 RESID 37 (W): C 172.412 172.412 173.126 -0.714 RESID 37 (W): CA 55.909 55.909 56.267 -0.358 RESID 37 (W): CB 32.680 32.680 32.743 -0.063 RESID 37 (W): H 9.280 9.280 8.953 0.327 RESID 38 (F): N 109.215 109.215 112.356 -3.141 RESID 38 (F): HA 3.933 3.933 4.163 -0.230 RESID 38 (F): C 176.141 176.141 172.726 3.415 RESID 38 (F): CA 57.011 57.011 56.883 0.128 RESID 38 (F): CB 39.619 39.619 40.064 -0.445 RESID 38 (F): H 7.062 7.062 7.911 -0.849 RESID 39 (A): N 125.193 125.193 123.648 1.545 RESID 39 (A): HA 4.065 4.065 4.357 -0.292 RESID 39 (A): C 179.349 179.349 176.417 2.932 RESID 39 (A): CA 56.064 56.064 52.826 3.238 RESID 39 (A): CB 19.897 19.897 17.282 2.615 RESID 39 (A): H 10.355 10.355 9.135 1.220 RESID 40 (G): N 103.437 103.437 109.586 -6.149 RESID 40 (G): C 172.732 172.732 174.071 -1.339 RESID 40 (G): CA 44.936 44.936 45.683 -0.747 RESID 40 (G): H 8.583 8.583 8.009 0.574 RESID 41 (C): N 124.859 124.859 121.826 3.033 RESID 41 (C): HA 4.404 4.404 4.549 -0.145 RESID 41 (C): C 176.620 176.620 175.495 1.125 RESID 41 (C): CA 58.375 58.375 58.255 0.120 RESID 41 (C): CB 28.376 28.376 26.932 1.444 RESID 41 (C): H 6.946 6.946 7.164 -0.218 RESID 42 (S): HA 4.040 4.040 4.328 -0.288 RESID 42 (S): CA 61.552 61.552 60.054 1.498 RESID 42 (S): CB 62.675 62.675 62.809 -0.134 RESID 43 (W): N 129.748 129.748 121.714 8.034 RESID 43 (W): HA 4.549 4.549 4.668 -0.119 RESID 43 (W): C 180.400 180.400 177.235 3.165 RESID 43 (W): CA 60.249 60.249 58.898 1.351 RESID 43 (W): CB 29.592 29.592 30.172 -0.580 RESID 44 (C): N 124.462 124.462 117.734 6.728 RESID 44 (C): HA 4.251 4.251 3.981 0.270 RESID 44 (C): C 178.643 178.643 176.874 1.769 RESID 44 (C): CA 64.849 64.849 64.003 0.846 RESID 44 (C): CB 29.422 29.422 26.846 2.576 RESID 44 (C): H 9.591 9.591 8.038 1.553 RESID 45 (R): N 117.248 117.248 117.949 -0.701 RESID 45 (R): HA 4.176 4.176 4.260 -0.084 RESID 45 (R): C 180.302 180.302 177.303 2.999 RESID 45 (R): CA 56.943 56.943 57.768 -0.825 RESID 45 (R): CB 27.631 27.631 29.446 -1.815 RESID 45 (R): H 7.955 7.955 8.304 -0.349 RESID 46 (K): N 120.318 120.318 117.667 2.651 RESID 46 (K): HA 4.272 4.272 4.038 0.234 RESID 46 (K): C 177.755 177.755 177.275 0.480 RESID 46 (K): CA 58.769 58.769 57.939 0.830 RESID 46 (K): CB 33.157 33.157 32.007 1.150 RESID 46 (K): H 8.129 8.129 7.501 0.628 RESID 47 (E): N 114.278 114.278 117.580 -3.302 RESID 47 (E): HA 4.891 4.891 4.330 0.561 RESID 47 (E): C 178.701 178.701 178.191 0.510 RESID 47 (E): CA 56.554 56.554 58.420 -1.866 RESID 47 (E): CB 29.766 29.766 29.611 0.155 RESID 47 (E): H 7.386 7.386 7.438 -0.052 RESID 48 (T): N 115.665 115.665 117.083 -1.418 RESID 48 (T): HA 4.048 4.048 4.212 -0.164 RESID 48 (T): C 172.392 172.392 174.394 -2.002 RESID 48 (T): CA 69.426 69.426 68.574 0.852 RESID 48 (T): CB 66.906 66.906 66.453 0.453 RESID 48 (T): H 7.810 7.810 7.689 0.121 RESID 49 (P): HA 4.289 4.289 4.088 0.201 RESID 49 (P): C 179.828 179.828 178.847 0.981 RESID 49 (P): CA 66.599 66.599 66.070 0.529 RESID 49 (P): CB 31.034 31.034 30.930 0.104 RESID 50 (Y): N 116.950 116.950 116.125 0.825 RESID 50 (Y): HA 4.138 4.138 4.141 -0.003 RESID 50 (Y): C 179.488 179.488 178.551 0.937 RESID 50 (Y): CA 61.135 61.135 61.376 -0.241 RESID 50 (Y): CB 38.301 38.301 37.868 0.433 RESID 50 (Y): H 7.071 7.071 7.315 -0.244 RESID 51 (L): N 123.989 123.989 120.774 3.215 RESID 51 (L): HA 3.670 3.670 3.849 -0.179 RESID 51 (L): C 178.072 178.072 178.899 -0.827 RESID 51 (L): CA 58.676 58.676 58.205 0.471 RESID 51 (L): CB 42.617 42.617 41.580 1.037 RESID 51 (L): H 8.243 8.243 8.274 -0.031 RESID 52 (L): N 119.857 119.857 119.631 0.226 RESID 52 (L): HA 4.327 4.327 4.210 0.117 RESID 52 (L): C 178.704 178.704 178.288 0.416 RESID 52 (L): CA 58.575 58.575 58.482 0.093 RESID 52 (L): CB 42.738 42.738 41.702 1.036 RESID 52 (L): H 9.085 9.085 8.892 0.193 RESID 53 (K): N 118.658 118.658 119.412 -0.754 RESID 53 (K): HA 4.109 4.109 3.954 0.155 RESID 53 (K): C 179.786 179.786 178.924 0.862 RESID 53 (K): CA 59.721 59.721 59.165 0.556 RESID 53 (K): CB 33.159 33.159 31.643 1.516 RESID 53 (K): H 7.807 7.807 7.881 -0.074 RESID 54 (T): N 116.869 116.869 116.773 0.096 RESID 54 (T): HA 3.965 3.965 4.042 -0.077 RESID 54 (T): C 175.328 175.328 176.452 -1.124 RESID 54 (T): CA 67.683 67.683 67.268 0.415 RESID 54 (T): CB 68.452 68.452 68.840 -0.388 RESID 54 (T): H 7.771 7.771 8.385 -0.614 RESID 55 (Y): N 122.202 122.202 123.055 -0.853 RESID 55 (Y): HA 4.272 4.272 4.280 -0.008 RESID 55 (Y): C 176.809 176.809 177.365 -0.556 RESID 55 (Y): CA 62.737 62.737 62.033 0.704 RESID 55 (Y): CB 39.280 39.280 38.305 0.975 RESID 55 (Y): H 9.145 9.145 8.784 0.361 RESID 56 (N): N 113.858 113.858 117.239 -3.381 RESID 56 (N): HA 4.263 4.263 4.266 -0.003 RESID 56 (N): C 177.427 177.427 177.013 0.414 RESID 56 (N): CA 55.930 55.930 55.603 0.327 RESID 56 (N): CB 37.954 37.954 38.386 -0.432 RESID 56 (N): H 8.850 8.850 8.484 0.366 RESID 57 (A): N 118.829 118.829 120.336 -1.507 RESID 57 (A): HA 4.064 4.064 3.914 0.150 RESID 57 (A): C 180.445 180.445 178.201 2.244 RESID 57 (A): CA 54.351 54.351 53.968 0.383 RESID 57 (A): CB 19.194 19.194 18.451 0.743 RESID 57 (A): H 7.436 7.436 7.620 -0.184 RESID 58 (F): N 112.082 112.082 114.275 -2.193 RESID 58 (F): HA 4.921 4.921 4.782 0.139 RESID 58 (F): C 176.999 176.999 176.355 0.644 RESID 58 (F): CA 58.067 58.067 56.621 1.446 RESID 58 (F): CB 40.490 40.490 39.052 1.438 RESID 58 (F): H 7.480 7.480 7.492 -0.012 RESID 59 (K): N 120.666 120.666 121.868 -1.202 RESID 59 (K): HA 4.803 4.803 4.322 0.481 RESID 59 (K): C 177.157 177.157 178.247 -1.090 RESID 59 (K): CA 59.081 59.081 59.868 -0.787 RESID 59 (K): CB 30.568 30.568 31.532 -0.964 RESID 59 (K): H 8.411 8.411 7.804 0.607 RESID 60 (D): N 118.908 118.908 119.031 -0.123 RESID 60 (D): HA 5.125 5.125 4.508 0.617 RESID 60 (D): C 176.889 176.889 178.646 -1.757 RESID 60 (D): CA 54.649 54.649 57.045 -2.397 RESID 60 (D): CB 40.712 40.712 40.456 0.256 RESID 60 (D): H 8.574 8.574 8.658 -0.084 RESID 61 (K): N 121.021 121.021 120.746 0.275 RESID 61 (K): HA 4.714 4.714 4.190 0.524 RESID 61 (K): C 175.968 175.968 178.170 -2.202 RESID 61 (K): CA 55.137 55.137 58.601 -3.464 RESID 61 (K): CB 33.078 33.078 33.014 0.063 RESID 61 (K): H 8.278 8.278 8.476 -0.198 RESID 62 (G): C 173.837 173.837 172.438 1.399 RESID 62 (G): CA 47.050 47.050 45.535 1.515 RESID 63 (F): N 120.476 120.476 122.165 -1.689 RESID 63 (F): HA 6.033 6.033 5.826 0.207 RESID 63 (F): C 173.613 173.613 172.917 0.696 RESID 63 (F): CA 55.850 55.850 56.174 -0.324 RESID 63 (F): CB 42.675 42.675 43.041 -0.366 RESID 63 (F): H 7.413 7.413 8.384 -0.971 RESID 64 (T): N 119.903 119.903 121.032 -1.129 RESID 64 (T): HA 4.097 4.097 4.621 -0.524 RESID 64 (T): C 170.397 170.397 172.697 -2.300 RESID 64 (T): CA 60.261 60.261 61.432 -1.171 RESID 64 (T): CB 69.507 69.507 72.206 -2.699 RESID 64 (T): H 7.665 7.665 8.504 -0.839 RESID 65 (I): N 117.277 117.277 123.616 -6.339 RESID 65 (I): HA 4.476 4.476 4.106 0.370 RESID 65 (I): C 173.056 173.056 173.935 -0.879 RESID 65 (I): CA 59.708 59.708 60.730 -1.022 RESID 65 (I): CB 39.845 39.845 38.865 0.980 RESID 65 (I): H 7.321 7.321 8.585 -1.264 RESID 66 (Y): N 131.968 131.968 128.739 3.229 RESID 66 (Y): HA 5.247 5.247 5.007 0.240 RESID 66 (Y): C 174.074 174.074 174.646 -0.572 RESID 66 (Y): CA 54.965 54.965 55.268 -0.303 RESID 66 (Y): CB 41.117 41.117 40.020 1.097 RESID 66 (Y): H 9.038 9.038 9.153 -0.115 RESID 67 (G): N 114.364 114.364 115.452 -1.088 RESID 67 (G): C 172.461 172.461 172.406 0.055 RESID 67 (G): CA 45.000 45.000 44.285 0.715 RESID 67 (G): H 9.188 9.188 9.260 -0.072 RESID 68 (V): N 126.938 126.938 121.433 5.505 RESID 68 (V): HA 4.136 4.136 4.776 -0.640 RESID 68 (V): C 173.822 173.822 174.754 -0.932 RESID 68 (V): CA 61.498 61.498 59.930 1.568 RESID 68 (V): CB 33.558 33.558 31.973 1.585 RESID 68 (V): H 9.309 9.309 8.626 0.683 RESID 69 (S): N 118.813 118.813 123.158 -4.345 RESID 69 (S): HA 5.527 5.527 4.590 0.937 RESID 69 (S): C 175.753 175.753 173.252 2.501 RESID 69 (S): CA 54.407 54.407 57.190 -2.783 RESID 69 (S): CB 63.630 63.630 64.963 -1.333 RESID 69 (S): H 8.124 8.124 9.009 -0.885 RESID 70 (T): N 113.861 113.861 117.463 -3.602 RESID 70 (T): HA 4.381 4.381 4.468 -0.087 RESID 70 (T): C 175.001 175.001 172.852 2.149 RESID 70 (T): CA 60.259 60.259 59.625 0.634 RESID 70 (T): CB 67.291 67.291 68.427 -1.136 RESID 70 (T): H 7.656 7.656 8.129 -0.473 RESID 71 (D): N 125.133 125.133 120.959 4.174 RESID 71 (D): HA 4.070 4.070 4.496 -0.426 RESID 71 (D): C 175.685 175.685 176.794 -1.109 RESID 71 (D): CA 57.612 57.612 55.346 2.267 RESID 71 (D): CB 42.369 42.369 41.333 1.036 RESID 71 (D): H 8.931 8.931 7.548 1.383 RESID 72 (R): N 118.814 118.814 118.612 0.202 RESID 72 (R): HA 4.195 4.195 4.217 -0.022 RESID 72 (R): C 177.300 177.300 176.586 0.714 RESID 72 (R): CA 56.809 56.809 55.901 0.908 RESID 72 (R): CB 31.111 31.111 30.364 0.747 RESID 72 (R): H 8.057 8.057 8.827 -0.770 RESID 73 (R): N 118.174 118.174 117.287 0.887 RESID 73 (R): HA 4.754 4.754 4.513 0.241 RESID 73 (R): C 176.503 176.503 175.044 1.459 RESID 73 (R): CA 54.536 54.536 55.188 -0.652 RESID 73 (R): CB 31.028 31.028 31.581 -0.553 RESID 73 (R): H 8.639 8.639 7.372 1.267 RESID 74 (E): N 127.609 127.609 123.002 4.607 RESID 74 (E): HA 4.079 4.079 4.171 -0.092 RESID 74 (E): C 178.107 178.107 177.633 0.474 RESID 74 (E): CA 59.785 59.785 60.650 -0.865 RESID 74 (E): CB 30.098 30.098 29.945 0.153 RESID 74 (E): H 9.129 9.129 9.007 0.122 RESID 75 (E): N 117.874 117.874 118.880 -1.006 RESID 75 (E): HA 4.100 4.100 4.099 0.001 RESID 75 (E): C 178.993 178.993 178.573 0.420 RESID 75 (E): CA 60.127 60.127 59.752 0.375 RESID 75 (E): CB 29.291 29.291 28.872 0.419 RESID 75 (E): H 9.745 9.745 8.788 0.957 RESID 76 (D): N 119.182 119.182 119.753 -0.571 RESID 76 (D): HA 4.366 4.366 4.436 -0.070 RESID 76 (D): C 178.107 178.107 177.964 0.143 RESID 76 (D): CA 56.973 56.973 57.577 -0.604 RESID 76 (D): CB 40.520 40.520 40.427 0.093 RESID 76 (D): H 7.004 7.004 8.405 -1.401 RESID 77 (W): N 123.008 123.008 122.255 0.753 RESID 77 (W): HA 4.149 4.149 4.193 -0.044 RESID 77 (W): C 176.236 176.236 178.295 -2.059 RESID 77 (W): CA 60.483 60.483 60.773 -0.290 RESID 77 (W): CB 28.535 28.535 29.332 -0.797 RESID 77 (W): H 7.112 7.112 8.463 -1.351 RESID 78 (K): N 115.727 115.727 118.681 -2.954 RESID 78 (K): HA 3.245 3.245 3.399 -0.154 RESID 78 (K): C 179.426 179.426 178.972 0.454 RESID 78 (K): CA 60.432 60.432 59.541 0.891 RESID 78 (K): CB 32.745 32.745 31.626 1.119 RESID 78 (K): H 8.431 8.431 8.549 -0.118 RESID 79 (K): N 118.321 118.321 119.341 -1.020 RESID 79 (K): HA 4.020 4.020 4.008 0.012 RESID 79 (K): C 178.239 178.239 178.666 -0.427 RESID 79 (K): CA 59.067 59.067 59.060 0.007 RESID 79 (K): CB 32.463 32.463 32.364 0.099 RESID 79 (K): H 7.690 7.690 7.979 -0.289 RESID 80 (A): N 120.679 120.679 122.205 -1.526 RESID 80 (A): HA 4.155 4.155 4.142 0.013 RESID 80 (A): C 178.811 178.811 179.986 -1.175 RESID 80 (A): CA 55.087 55.087 55.098 -0.011 RESID 80 (A): CB 18.758 18.758 18.455 0.303 RESID 80 (A): H 7.560 7.560 8.286 -0.726 RESID 81 (I): N 118.019 118.019 119.628 -1.609 RESID 81 (I): HA 3.402 3.402 3.522 -0.120 RESID 81 (I): C 178.113 178.113 178.088 0.025 RESID 81 (I): CA 64.520 64.520 64.834 -0.314 RESID 81 (I): CB 38.204 38.204 37.661 0.543 RESID 81 (I): H 7.514 7.514 8.371 -0.857 RESID 82 (E): N 117.252 117.252 119.752 -2.500 RESID 82 (E): HA 4.094 4.094 3.845 0.249 RESID 82 (E): C 179.558 179.558 178.749 0.809 RESID 82 (E): CA 58.580 58.580 58.918 -0.338 RESID 82 (E): CB 29.383 29.383 28.845 0.538 RESID 82 (E): H 7.401 7.401 7.682 -0.281 RESID 83 (E): N 119.340 119.340 118.865 0.475 RESID 83 (E): HA 3.898 3.898 4.014 -0.116 RESID 83 (E): C 178.740 178.740 178.241 0.499 RESID 83 (E): CA 58.999 58.999 59.045 -0.046 RESID 83 (E): CB 29.920 29.920 29.738 0.183 RESID 83 (E): H 8.191 8.191 8.263 -0.072 RESID 84 (D): N 118.449 118.449 116.398 2.051 RESID 84 (D): HA 4.274 4.274 4.443 -0.169 RESID 84 (D): C 175.597 175.597 176.174 -0.577 RESID 84 (D): CA 55.047 55.047 54.831 0.216 RESID 84 (D): CB 39.896 39.896 41.315 -1.419 RESID 84 (D): H 8.252 8.252 7.783 0.469 RESID 85 (K): N 116.410 116.410 114.778 1.632 RESID 85 (K): HA 3.173 3.173 3.197 -0.024 RESID 85 (K): C 176.856 176.856 175.050 1.806 RESID 85 (K): CA 55.973 55.973 56.810 -0.837 RESID 85 (K): CB 28.868 28.868 30.622 -1.754 RESID 85 (K): H 7.890 7.890 7.889 0.001 RESID 86 (S): N 112.295 112.295 114.615 -2.320 RESID 86 (S): HA 3.139 3.139 3.418 -0.279 RESID 86 (S): C 175.805 175.805 172.724 3.081 RESID 86 (S): CA 53.637 53.637 56.743 -3.106 RESID 86 (S): CB 60.736 60.736 61.288 -0.552 RESID 86 (S): H 7.327 7.327 7.224 0.103 RESID 87 (Y): N 120.962 120.962 125.130 -4.168 RESID 87 (Y): HA 4.305 4.305 4.137 0.168 RESID 87 (Y): C 177.064 177.064 174.459 2.605 RESID 87 (Y): CA 57.223 57.223 57.949 -0.726 RESID 87 (Y): CB 36.353 36.353 36.670 -0.317 RESID 87 (Y): H 6.933 6.933 7.492 -0.559 RESID 88 (W): N 118.597 118.597 120.608 -2.011 RESID 88 (W): HA 4.851 4.851 4.770 0.081 RESID 88 (W): C 175.456 175.456 174.455 1.001 RESID 88 (W): CA 56.236 56.236 54.525 1.711 RESID 88 (W): CB 25.727 25.727 29.256 -3.529 RESID 88 (W): H 6.552 6.552 7.078 -0.526 RESID 89 (N): N 118.067 118.067 121.657 -3.590 RESID 89 (N): HA 5.049 5.049 4.827 0.222 RESID 89 (N): C 173.773 173.773 174.506 -0.733 RESID 89 (N): CA 55.456 55.456 54.073 1.383 RESID 89 (N): CB 39.197 39.197 38.950 0.247 RESID 89 (N): H 7.864 7.864 8.805 -0.941 RESID 90 (Q): N 125.392 125.392 122.440 2.952 RESID 90 (Q): HA 5.497 5.497 5.523 -0.026 RESID 90 (Q): C 176.491 176.491 175.260 1.231 RESID 90 (Q): CA 55.460 55.460 54.512 0.948 RESID 90 (Q): CB 31.227 31.227 33.466 -2.239 RESID 90 (Q): H 7.904 7.904 8.552 -0.648 RESID 91 (V): N 114.434 114.434 114.943 -0.509 RESID 91 (V): HA 5.480 5.480 4.892 0.588 RESID 91 (V): C 174.248 174.248 172.865 1.383 RESID 91 (V): CA 59.006 59.006 59.451 -0.445 RESID 91 (V): CB 36.638 36.638 35.354 1.284 RESID 91 (V): H 9.585 9.585 9.118 0.467 RESID 92 (L): N 126.910 126.910 124.310 2.600 RESID 92 (L): HA 4.069 4.069 4.347 -0.278 RESID 92 (L): C 177.696 177.696 176.050 1.646 RESID 92 (L): CA 52.844 52.844 52.628 0.216 RESID 92 (L): CB 42.947 42.947 43.151 -0.204 RESID 92 (L): H 8.941 8.941 8.406 0.535 RESID 93 (L): N 125.673 125.673 127.210 -1.537 RESID 93 (L): HA 4.400 4.400 4.103 0.297 RESID 93 (L): C 177.291 177.291 176.691 0.600 RESID 93 (L): CA 54.951 54.951 55.888 -0.937 RESID 93 (L): CB 43.179 43.179 41.398 1.781 RESID 93 (L): H 8.038 8.038 8.526 -0.488 RESID 94 (Q): N 122.206 122.206 121.383 0.823 RESID 94 (Q): HA 4.237 4.237 4.349 -0.112 RESID 94 (Q): C 178.246 178.246 176.974 1.272 RESID 94 (Q): CA 55.775 55.775 55.218 0.557 RESID 94 (Q): CB 29.255 29.255 29.912 -0.657 RESID 94 (Q): H 9.298 9.298 8.485 0.813 RESID 95 (K): N 122.668 122.668 119.874 2.794 RESID 95 (K): HA 3.966 3.966 3.938 0.028 RESID 95 (K): C 178.787 178.787 178.034 0.753 RESID 95 (K): CA 60.072 60.072 59.695 0.377 RESID 95 (K): CB 32.465 32.465 32.111 0.354 RESID 95 (K): H 8.645 8.645 8.738 -0.093 RESID 96 (D): N 116.775 116.775 118.608 -1.833 RESID 96 (D): HA 4.580 4.580 4.472 0.108 RESID 96 (D): C 176.220 176.220 177.736 -1.516 RESID 96 (D): CA 56.346 56.346 57.103 -0.757 RESID 96 (D): CB 40.557 40.557 40.669 -0.112 RESID 96 (D): H 8.606 8.606 8.326 0.280 RESID 97 (D): N 118.213 118.213 121.518 -3.305 RESID 97 (D): HA 4.927 4.927 4.376 0.551 RESID 97 (D): C 176.954 176.954 178.147 -1.193 RESID 97 (D): CA 55.359 55.359 57.494 -2.135 RESID 97 (D): CB 42.324 42.324 40.866 1.458 RESID 97 (D): H 7.988 7.988 8.218 -0.230 RESID 98 (V): N 118.907 118.907 119.317 -0.410 RESID 98 (V): HA 3.416 3.416 3.635 -0.219 RESID 98 (V): C 176.470 176.470 178.273 -1.803 RESID 98 (V): CA 67.778 67.778 66.626 1.152 RESID 98 (V): CB 32.391 32.391 31.028 1.363 RESID 98 (V): H 7.098 7.098 8.557 -1.459 RESID 99 (K): N 117.909 117.909 119.850 -1.941 RESID 99 (K): HA 3.943 3.943 3.972 -0.029 RESID 99 (K): C 178.762 178.762 178.961 -0.199 RESID 99 (K): CA 60.145 60.145 59.967 0.178 RESID 99 (K): CB 32.012 32.012 32.178 -0.166 RESID 99 (K): H 8.304 8.304 7.553 0.751 RESID 100 (D): N 117.843 117.843 119.049 -1.206 RESID 100 (D): HA 4.478 4.478 4.508 -0.030 RESID 100 (D): C 179.694 179.694 178.923 0.771 RESID 100 (D): CA 57.526 57.526 57.740 -0.214 RESID 100 (D): CB 40.828 40.828 40.637 0.191 RESID 100 (D): H 8.024 8.024 7.952 0.072 RESID 101 (V): N 122.202 122.202 120.316 1.886 RESID 101 (V): HA 3.995 3.995 3.902 0.093 RESID 101 (V): C 178.533 178.533 177.925 0.608 RESID 101 (V): CA 67.002 67.002 66.658 0.344 RESID 101 (V): CB 32.037 32.037 31.679 0.358 RESID 101 (V): H 8.205 8.205 8.236 -0.031 RESID 102 (L): N 118.798 118.798 119.814 -1.016 RESID 102 (L): HA 3.780 3.780 3.906 -0.126 RESID 102 (L): C 180.254 180.254 178.904 1.350 RESID 102 (L): CA 58.941 58.941 58.189 0.752 RESID 102 (L): CB 40.439 40.439 41.535 -1.097 RESID 102 (L): H 8.422 8.422 7.712 0.710 RESID 103 (E): N 116.915 116.915 119.487 -2.572 RESID 103 (E): HA 4.135 4.135 3.935 0.200 RESID 103 (E): C 180.910 180.910 179.065 1.845 RESID 103 (E): CA 59.403 59.403 59.209 0.194 RESID 103 (E): CB 29.731 29.731 29.122 0.609 RESID 103 (E): H 8.262 8.262 7.953 0.309 RESID 104 (S): N 117.866 117.866 116.096 1.770 RESID 104 (S): HA 4.216 4.216 4.063 0.153 RESID 104 (S): C 175.455 175.455 176.631 -1.176 RESID 104 (S): CA 62.019 62.019 62.265 -0.246 RESID 104 (S): CB 62.891 62.891 63.125 -0.234 RESID 104 (S): H 8.544 8.544 7.873 0.671 RESID 105 (Y): N 117.278 117.278 118.312 -1.034 RESID 105 (Y): HA 4.272 4.272 4.223 0.049 RESID 105 (Y): C 174.750 174.750 175.150 -0.400 RESID 105 (Y): CA 59.859 59.859 59.266 0.593 RESID 105 (Y): CB 39.711 39.711 37.376 2.335 RESID 105 (Y): H 7.691 7.691 7.520 0.171 RESID 106 (C): N 116.897 116.897 115.886 1.011 RESID 106 (C): HA 3.895 3.895 4.061 -0.166 RESID 106 (C): C 174.056 174.056 173.961 0.095 RESID 106 (C): CA 59.610 59.610 60.017 -0.407 RESID 106 (C): CB 25.032 25.032 24.967 0.065 RESID 106 (C): H 7.862 7.862 8.387 -0.525 RESID 107 (I): N 118.885 118.885 120.579 -1.694 RESID 107 (I): HA 3.339 3.339 3.670 -0.331 RESID 107 (I): C 176.793 176.793 175.539 1.254 RESID 107 (I): CA 62.745 62.745 59.441 3.304 RESID 107 (I): CB 38.079 38.079 34.757 3.322 RESID 107 (I): H 7.707 7.707 7.851 -0.144 RESID 108 (V): N 123.983 123.983 123.518 0.465 RESID 108 (V): HA 4.274 4.274 4.116 0.158 RESID 108 (V): C 175.476 175.476 176.331 -0.855 RESID 108 (V): CA 61.624 61.624 62.734 -1.110 RESID 108 (V): CB 33.008 33.008 32.467 0.541 RESID 108 (V): H 8.656 8.656 7.519 1.137 RESID 109 (G): N 110.120 110.120 107.052 3.068 RESID 109 (G): C 169.982 169.982 172.178 -2.196 RESID 109 (G): CA 44.603 44.603 44.700 -0.097 RESID 109 (G): H 7.500 7.500 7.662 -0.162 RESID 110 (F): N 115.276 115.276 120.979 -5.703 RESID 110 (F): HA 4.774 4.774 5.220 -0.446 RESID 110 (F): C 174.361 174.361 174.470 -0.109 RESID 110 (F): CA 55.687 55.687 55.685 0.002 RESID 110 (F): CB 41.951 41.951 41.422 0.529 RESID 110 (F): H 8.203 8.203 8.713 -0.510 RESID 111 (P): HA 5.359 5.359 5.037 0.322 RESID 111 (P): C 175.691 175.691 175.376 0.315 RESID 111 (P): CA 63.157 63.157 62.741 0.416 RESID 111 (P): CB 35.304 35.304 33.311 1.993 RESID 112 (H): N 123.708 123.708 118.454 5.254 RESID 112 (H): HA 4.963 4.963 4.965 -0.002 RESID 112 (H): C 173.649 173.649 173.812 -0.163 RESID 112 (H): CA 57.074 57.074 56.391 0.683 RESID 112 (H): CB 32.197 32.197 32.910 -0.713 RESID 112 (H): H 8.952 8.952 8.439 0.513 RESID 113 (I): N 128.596 128.596 126.537 2.059 RESID 113 (I): HA 5.697 5.697 5.357 0.340 RESID 113 (I): C 176.130 176.130 174.622 1.508 RESID 113 (I): CA 60.995 60.995 60.281 0.714 RESID 113 (I): CB 38.055 38.055 40.054 -1.999 RESID 113 (I): H 8.808 8.808 8.852 -0.044 RESID 114 (I): N 119.668 119.668 122.388 -2.720 RESID 114 (I): HA 4.973 4.973 5.283 -0.310 RESID 114 (I): C 173.186 173.186 173.721 -0.535 RESID 114 (I): CA 58.730 58.730 58.679 0.051 RESID 114 (I): CB 42.540 42.540 42.169 0.371 RESID 114 (I): H 8.721 8.721 8.819 -0.098 RESID 115 (L): N 122.770 122.770 125.084 -2.314 RESID 115 (L): HA 5.275 5.275 5.473 -0.198 RESID 115 (L): C 173.601 173.601 174.995 -1.394 RESID 115 (L): CA 53.782 53.782 53.222 0.560 RESID 115 (L): CB 46.134 46.134 45.224 0.910 RESID 115 (L): H 8.665 8.665 9.072 -0.407 RESID 116 (V): N 130.411 130.411 122.999 7.412 RESID 116 (V): HA 4.858 4.858 5.231 -0.373 RESID 116 (V): C 174.565 174.565 175.405 -0.840 RESID 116 (V): CA 60.804 60.804 59.034 1.770 RESID 116 (V): CB 33.915 33.915 34.375 -0.460 RESID 116 (V): H 9.472 9.472 9.225 0.247 RESID 117 (D): N 127.896 127.896 123.713 4.183 RESID 117 (D): HA 4.392 4.392 4.984 -0.592 RESID 117 (D): C 176.567 176.567 176.475 0.092 RESID 117 (D): CA 52.600 52.600 52.125 0.475 RESID 117 (D): CB 40.584 40.584 40.539 0.045 RESID 117 (D): H 9.429 9.429 8.739 0.690 RESID 118 (P): HA 4.194 4.194 4.355 -0.161 RESID 118 (P): C 177.534 177.534 177.757 -0.223 RESID 118 (P): CA 65.165 65.165 65.139 0.026 RESID 118 (P): CB 32.813 32.813 31.588 1.225 RESID 119 (E): N 114.015 114.015 115.951 -1.936 RESID 119 (E): HA 4.339 4.339 4.278 0.061 RESID 119 (E): C 176.722 176.722 177.332 -0.610 RESID 119 (E): CA 55.639 55.639 55.943 -0.304 RESID 119 (E): CB 30.577 30.577 29.592 0.985 RESID 119 (E): H 7.733 7.733 8.673 -0.940 RESID 120 (G): N 108.218 108.218 109.333 -1.115 RESID 120 (G): C 174.110 174.110 173.774 0.336 RESID 120 (G): CA 45.396 45.396 45.883 -0.487 RESID 120 (G): H 8.588 8.588 8.329 0.259 RESID 121 (K): N 121.778 121.778 119.424 2.354 RESID 121 (K): HA 4.859 4.859 5.185 -0.326 RESID 121 (K): C 176.458 176.458 176.135 0.323 RESID 121 (K): CA 54.962 54.962 54.163 0.799 RESID 121 (K): CB 33.452 33.452 35.435 -1.983 RESID 121 (K): H 8.600 8.600 8.567 0.033 RESID 122 (I): N 122.058 122.058 125.368 -3.310 RESID 122 (I): HA 4.272 4.272 4.246 0.026 RESID 122 (I): C 177.084 177.084 177.122 -0.038 RESID 122 (I): CA 62.819 62.819 62.851 -0.032 RESID 122 (I): CB 38.648 38.648 36.662 1.986 RESID 122 (I): H 9.006 9.006 8.596 0.410 RESID 123 (V): N 120.561 120.561 125.017 -4.456 RESID 123 (V): HA 4.755 4.755 4.363 0.392 RESID 123 (V): C 175.584 175.584 175.763 -0.179 RESID 123 (V): CA 61.151 61.151 62.557 -1.406 RESID 123 (V): CB 33.401 33.401 32.613 0.788 RESID 123 (V): H 9.054 9.054 8.489 0.565 RESID 124 (A): N 121.102 121.102 122.600 -1.498 RESID 124 (A): HA 4.657 4.657 4.839 -0.182 RESID 124 (A): C 174.832 174.832 175.108 -0.276 RESID 124 (A): CA 52.460 52.460 51.648 0.812 RESID 124 (A): CB 22.830 22.830 21.429 1.401 RESID 124 (A): H 7.793 7.793 7.865 -0.072 RESID 125 (K): N 117.637 117.637 119.371 -1.734 RESID 125 (K): HA 5.033 5.033 4.605 0.428 RESID 125 (K): C 173.417 173.417 175.547 -2.130 RESID 125 (K): CA 55.141 55.141 55.800 -0.659 RESID 125 (K): CB 36.651 36.651 35.427 1.224 RESID 125 (K): H 8.872 8.872 8.337 0.535 RESID 126 (E): N 115.236 115.236 116.659 -1.423 RESID 126 (E): HA 3.998 3.998 3.928 0.070 RESID 126 (E): C 175.998 175.998 175.723 0.275 RESID 126 (E): CA 56.962 56.962 57.681 -0.719 RESID 126 (E): CB 26.435 26.435 27.849 -1.414 RESID 126 (E): H 7.941 7.941 8.614 -0.673 RESID 127 (L): N 118.584 118.584 118.657 -0.073 RESID 127 (L): HA 4.382 4.382 4.347 0.035 RESID 127 (L): C 176.766 176.766 176.396 0.370 RESID 127 (L): CA 54.609 54.609 54.727 -0.118 RESID 127 (L): CB 43.963 43.963 43.147 0.816 RESID 127 (L): H 7.300 7.300 7.355 -0.055 RESID 128 (R): N 118.625 118.625 118.909 -0.284 RESID 128 (R): HA 4.475 4.475 4.761 -0.286 RESID 128 (R): C 177.113 177.113 178.150 -1.037 RESID 128 (R): CA 53.390 53.390 54.127 -0.737 RESID 128 (R): CB 34.612 34.612 33.089 1.523 RESID 128 (R): H 7.929 7.929 8.144 -0.215 RESID 129 (G): N 114.010 114.010 110.363 3.647 RESID 129 (G): C 175.931 175.931 175.229 0.702 RESID 129 (G): CA 45.461 45.461 47.567 -2.106 RESID 129 (G): H 10.649 10.649 9.792 0.857 RESID 130 (D): N 123.975 123.975 120.561 3.414 RESID 130 (D): HA 4.532 4.532 3.395 1.137 RESID 130 (D): C 177.507 177.507 178.009 -0.502 RESID 130 (D): CA 57.372 57.372 57.880 -0.508 RESID 130 (D): CB 40.903 40.903 40.307 0.596 RESID 130 (D): H 8.540 8.540 8.242 0.298 RESID 131 (D): N 116.806 116.806 120.305 -3.499 RESID 131 (D): HA 4.570 4.570 4.494 0.076 RESID 131 (D): C 179.038 179.038 178.147 0.891 RESID 131 (D): CA 56.983 56.983 56.805 0.178 RESID 131 (D): CB 40.934 40.934 41.276 -0.342 RESID 131 (D): H 7.907 7.907 7.593 0.314 RESID 132 (L): N 123.869 123.869 119.557 4.312 RESID 132 (L): HA 3.791 3.791 4.044 -0.253 RESID 132 (L): C 176.343 176.343 178.707 -2.364 RESID 132 (L): CA 59.784 59.784 58.163 1.621 RESID 132 (L): CB 41.768 41.768 40.603 1.165 RESID 132 (L): H 7.542 7.542 8.603 -1.061 RESID 133 (Y): N 120.042 120.042 121.112 -1.070 RESID 133 (Y): HA 3.996 3.996 4.242 -0.246 RESID 133 (Y): C 177.426 177.426 177.386 0.040 RESID 133 (Y): CA 62.133 62.133 61.356 0.777 RESID 133 (Y): CB 38.576 38.576 38.517 0.060 RESID 133 (Y): H 7.384 7.384 8.196 -0.812 RESID 134 (N): N 114.936 114.936 116.881 -1.945 RESID 134 (N): HA 4.403 4.403 4.071 0.332 RESID 134 (N): C 178.703 178.703 177.883 0.820 RESID 134 (N): CA 55.809 55.809 56.115 -0.306 RESID 134 (N): CB 38.208 38.208 37.805 0.403 RESID 134 (N): H 8.399 8.399 7.831 0.568 RESID 135 (T): N 117.387 117.387 117.444 -0.057 RESID 135 (T): HA 3.920 3.920 3.872 0.048 RESID 135 (T): C 175.323 175.323 176.542 -1.219 RESID 135 (T): CA 67.402 67.402 66.879 0.523 RESID 135 (T): CB 68.111 68.111 68.828 -0.717 RESID 135 (T): H 8.265 8.265 8.616 -0.351 RESID 136 (V): N 121.207 121.207 121.086 0.121 RESID 136 (V): HA 3.015 3.015 3.552 -0.537 RESID 136 (V): C 176.457 176.457 177.103 -0.646 RESID 136 (V): CA 68.272 68.272 66.732 1.540 RESID 136 (V): CB 30.941 30.941 31.343 -0.402 RESID 136 (V): H 7.595 7.595 7.994 -0.399 RESID 137 (E): N 118.266 118.266 120.167 -1.901 RESID 137 (E): HA 2.682 2.682 3.322 -0.640 RESID 137 (E): C 177.482 177.482 177.734 -0.252 RESID 137 (E): CA 59.930 59.930 59.812 0.118 RESID 137 (E): CB 29.782 29.782 29.310 0.472 RESID 137 (E): H 8.114 8.114 8.435 -0.321 RESID 138 (K): N 116.431 116.431 119.127 -2.696 RESID 138 (K): HA 3.768 3.768 3.832 -0.064 RESID 138 (K): C 179.193 179.193 178.262 0.931 RESID 138 (K): CA 59.040 59.040 58.894 0.146 RESID 138 (K): CB 32.158 32.158 31.826 0.333 RESID 138 (K): H 7.133 7.133 7.614 -0.481 RESID 139 (F): N 116.336 116.336 116.306 0.030 RESID 139 (F): HA 4.010 4.010 4.239 -0.229 RESID 139 (F): C 177.855 177.855 177.744 0.111 RESID 139 (F): CA 62.384 62.384 60.807 1.577 RESID 139 (F): CB 39.352 39.352 39.558 -0.206 RESID 139 (F): H 7.338 7.338 7.319 0.019 RESID 140 (V): N 116.491 116.491 116.233 0.258 RESID 140 (V): HA 3.524 3.524 3.584 -0.060 RESID 140 (V): C 177.747 177.747 177.145 0.602 RESID 140 (V): CA 65.242 65.242 64.512 0.730 RESID 140 (V): CB 31.390 31.390 31.298 0.092 RESID 140 (V): H 8.332 8.332 8.383 -0.051 RESID 141 (N): N 116.956 116.956 118.050 -1.094 RESID 141 (N): HA 4.826 4.826 4.696 0.130 RESID 141 (N): C 176.997 176.997 174.649 2.348 RESID 141 (N): CA 53.677 53.677 54.006 -0.329 RESID 141 (N): CB 38.448 38.448 40.757 -2.309 RESID 141 (N): H 7.862 7.862 7.481 0.381 RESID 142 (G): N 107.938 107.938 105.845 2.093 RESID 142 (G): C 174.336 174.336 173.342 0.994 RESID 142 (G): CA 45.985 45.985 45.154 0.831 RESID 142 (G): H 7.466 7.466 7.683 -0.217 RESID 143 (A): N 123.441 123.441 126.136 -2.695 RESID 143 (A): HA 4.341 4.341 4.275 0.066 RESID 143 (A): C 178.212 178.212 177.056 1.156 RESID 143 (A): CA 52.826 52.826 53.314 -0.488 RESID 143 (A): CB 19.244 19.244 19.475 -0.231 RESID 143 (A): H 7.950 7.950 8.408 -0.458 RESID 144 (K): N 120.149 120.149 118.569 1.580 RESID 144 (K): HA 4.295 4.295 4.490 -0.195 RESID 144 (K): C 176.945 176.945 176.145 0.800 RESID 144 (K): CA 56.519 56.519 55.583 0.936 RESID 144 (K): CB 33.030 33.030 33.632 -0.602 RESID 144 (K): H 8.187 8.187 7.928 0.259 RESID 145 (E): N 120.992 120.992 121.310 -0.318 RESID 145 (E): HA 4.295 4.295 4.393 -0.098 RESID 145 (E): C 177.116 177.116 176.639 0.477 RESID 145 (E): CA 56.903 56.903 56.236 0.667 RESID 145 (E): CB 30.242 30.242 29.669 0.574 RESID 145 (E): H 8.363 8.363 8.603 -0.240 RESID 146 (G): N 109.467 109.467 108.787 0.680 RESID 146 (G): C 174.108 174.108 174.161 -0.053 RESID 146 (G): CA 45.401 45.401 44.503 0.898 RESID 146 (G): H 8.371 8.371 7.826 0.545 RESID 151 (H): HA 4.609 4.609 4.182 0.427 RESID 151 (H): C 174.258 174.258 173.333 0.925 RESID 151 (H): CA 56.165 56.165 57.209 -1.044 RESID 151 (H): CB 30.833 30.833 27.822 3.011 N HA C CA CB H RESID 3 (L): ----- 0.646 0.625 -0.820 2.624 ----- RESID 4 (A): 8.691 0.383 2.640 -2.123 1.389 0.843 RESID 5 (T): ----- -0.850 0.531 4.428 -3.141 ----- RESID 6 (G): 0.861 ----- 0.240 -0.209 ----- 0.326 RESID 7 (S): -1.227 -0.008 -1.198 0.688 -0.104 -0.181 RESID 8 (V): -0.107 -0.149 0.768 0.670 -0.133 0.227 RESID 9 (A): 1.121 -0.304 -0.220 0.851 -0.535 -0.192 RESID 10 (P): ----- 0.030 -1.152 -0.150 0.012 ----- RESID 11 (A): -1.118 -0.237 0.058 2.001 0.950 -0.203 RESID 12 (I): -8.738 0.077 -0.852 -0.148 5.694 -0.355 RESID 13 (T): -2.351 0.028 -1.068 0.511 1.941 -1.268 RESID 14 (G): -1.486 ----- -2.078 1.521 ----- -0.968 RESID 15 (I): -0.930 -0.014 0.648 -1.503 -1.350 -0.496 RESID 16 (D): -0.750 0.345 1.171 -0.485 -0.268 0.312 RESID 17 (L): -2.735 0.057 -0.405 -0.018 1.450 -0.881 RESID 18 (K): -1.121 0.329 -0.569 -2.068 0.267 -0.491 RESID 19 (G): 0.933 ----- 0.531 0.758 ----- 0.032 RESID 20 (N): 1.328 -0.066 0.184 0.026 -1.317 0.164 RESID 21 (S): -0.633 -0.066 0.328 0.512 0.374 0.047 RESID 22 (V): 1.057 0.109 0.473 1.111 2.143 0.391 RESID 23 (S): 5.942 0.472 -0.846 0.134 0.720 -0.476 RESID 24 (L): 3.152 -0.385 2.144 1.526 -0.183 -0.173 RESID 25 (N): -0.933 -0.182 -0.154 -0.713 0.430 -0.294 RESID 26 (D): 1.224 -0.194 0.604 1.066 -1.043 -0.027 RESID 27 (F): -0.712 -0.138 -0.273 -0.333 -0.675 0.073 RESID 28 (K): -2.097 0.174 1.235 0.429 1.394 -0.709 RESID 29 (G): 1.293 ----- 0.037 0.067 ----- 0.765 RESID 30 (K): 0.728 0.073 1.376 0.557 -1.101 0.470 RESID 31 (Y): -2.422 -0.131 -0.307 1.280 2.700 -0.620 RESID 32 (V): -4.164 -0.482 0.963 -0.813 3.018 -0.041 RESID 33 (L): -0.753 -0.045 -0.504 -0.107 0.540 -0.278 RESID 34 (V): 0.167 0.200 -0.521 0.579 -0.369 -0.002 RESID 35 (D): -5.588 0.367 -1.279 -2.334 -0.342 -0.202 RESID 36 (F): 1.681 0.859 -0.145 -0.357 0.653 0.027 RESID 37 (W): -2.167 0.464 -0.714 -0.358 -0.063 0.327 RESID 38 (F): -3.141 -0.230 3.415 0.128 -0.445 -0.849 RESID 39 (A): 1.545 -0.292 2.932 3.238 2.615 1.220 RESID 40 (G): -6.149 ----- -1.339 -0.747 ----- 0.574 RESID 41 (C): 3.033 -0.145 1.125 0.120 1.444 -0.218 RESID 42 (S): ----- -0.288 ----- 1.498 -0.134 ----- RESID 43 (W): 8.034 -0.119 3.165 1.351 -0.580 ----- RESID 44 (C): 6.728 0.270 1.769 0.846 2.576 1.553 RESID 45 (R): -0.701 -0.084 2.999 -0.825 -1.815 -0.349 RESID 46 (K): 2.651 0.234 0.480 0.830 1.150 0.628 RESID 47 (E): -3.302 0.561 0.510 -1.866 0.155 -0.052 RESID 48 (T): -1.418 -0.164 -2.002 0.852 0.453 0.121 RESID 49 (P): ----- 0.201 0.981 0.529 0.104 ----- RESID 50 (Y): 0.825 -0.003 0.937 -0.241 0.433 -0.244 RESID 51 (L): 3.215 -0.179 -0.827 0.471 1.037 -0.031 RESID 52 (L): 0.226 0.117 0.416 0.093 1.036 0.193 RESID 53 (K): -0.754 0.155 0.862 0.556 1.516 -0.074 RESID 54 (T): 0.096 -0.077 -1.124 0.415 -0.388 -0.614 RESID 55 (Y): -0.853 -0.008 -0.556 0.704 0.975 0.361 RESID 56 (N): -3.381 -0.003 0.414 0.327 -0.432 0.366 RESID 57 (A): -1.507 0.150 2.244 0.383 0.743 -0.184 RESID 58 (F): -2.193 0.139 0.644 1.446 1.438 -0.012 RESID 59 (K): -1.202 0.481 -1.090 -0.787 -0.964 0.607 RESID 60 (D): -0.123 0.617 -1.757 -2.397 0.256 -0.084 RESID 61 (K): 0.275 0.524 -2.202 -3.464 0.063 -0.198 RESID 62 (G): ----- ----- 1.399 1.515 ----- ----- RESID 63 (F): -1.689 0.207 0.696 -0.324 -0.366 -0.971 RESID 64 (T): -1.129 -0.524 -2.300 -1.171 -2.699 -0.839 RESID 65 (I): -6.339 0.370 -0.879 -1.022 0.980 -1.264 RESID 66 (Y): 3.229 0.240 -0.572 -0.303 1.097 -0.115 RESID 67 (G): -1.088 ----- 0.055 0.715 ----- -0.072 RESID 68 (V): 5.505 -0.640 -0.932 1.568 1.585 0.683 RESID 69 (S): -4.345 0.937 2.501 -2.783 -1.333 -0.885 RESID 70 (T): -3.602 -0.087 2.149 0.634 -1.136 -0.473 RESID 71 (D): 4.174 -0.426 -1.109 2.267 1.036 1.383 RESID 72 (R): 0.202 -0.022 0.714 0.908 0.747 -0.770 RESID 73 (R): 0.887 0.241 1.459 -0.652 -0.553 1.267 RESID 74 (E): 4.607 -0.092 0.474 -0.865 0.153 0.122 RESID 75 (E): -1.006 0.001 0.420 0.375 0.419 0.957 RESID 76 (D): -0.571 -0.070 0.143 -0.604 0.093 -1.401 RESID 77 (W): 0.753 -0.044 -2.059 -0.290 -0.797 -1.351 RESID 78 (K): -2.954 -0.154 0.454 0.891 1.119 -0.118 RESID 79 (K): -1.020 0.012 -0.427 0.007 0.099 -0.289 RESID 80 (A): -1.526 0.013 -1.175 -0.011 0.303 -0.726 RESID 81 (I): -1.609 -0.120 0.025 -0.314 0.543 -0.857 RESID 82 (E): -2.500 0.249 0.809 -0.338 0.538 -0.281 RESID 83 (E): 0.475 -0.116 0.499 -0.046 0.183 -0.072 RESID 84 (D): 2.051 -0.169 -0.577 0.216 -1.419 0.469 RESID 85 (K): 1.632 -0.024 1.806 -0.837 -1.754 0.001 RESID 86 (S): -2.320 -0.279 3.081 -3.106 -0.552 0.103 RESID 87 (Y): -4.168 0.168 2.605 -0.726 -0.317 -0.559 RESID 88 (W): -2.011 0.081 1.001 1.711 -3.529 -0.526 RESID 89 (N): -3.590 0.222 -0.733 1.383 0.247 -0.941 RESID 90 (Q): 2.952 -0.026 1.231 0.948 -2.239 -0.648 RESID 91 (V): -0.509 0.588 1.383 -0.445 1.284 0.467 RESID 92 (L): 2.600 -0.278 1.646 0.216 -0.204 0.535 RESID 93 (L): -1.537 0.297 0.600 -0.937 1.781 -0.488 RESID 94 (Q): 0.823 -0.112 1.272 0.557 -0.657 0.813 RESID 95 (K): 2.794 0.028 0.753 0.377 0.354 -0.093 RESID 96 (D): -1.833 0.108 -1.516 -0.757 -0.112 0.280 RESID 97 (D): -3.305 0.551 -1.193 -2.135 1.458 -0.230 RESID 98 (V): -0.410 -0.219 -1.803 1.152 1.363 -1.459 RESID 99 (K): -1.941 -0.029 -0.199 0.178 -0.166 0.751 RESID 100 (D): -1.206 -0.030 0.771 -0.214 0.191 0.072 RESID 101 (V): 1.886 0.093 0.608 0.344 0.358 -0.031 RESID 102 (L): -1.016 -0.126 1.350 0.752 -1.097 0.710 RESID 103 (E): -2.572 0.200 1.845 0.194 0.609 0.309 RESID 104 (S): 1.770 0.153 -1.176 -0.246 -0.234 0.671 RESID 105 (Y): -1.034 0.049 -0.400 0.593 2.335 0.171 RESID 106 (C): 1.011 -0.166 0.095 -0.407 0.065 -0.525 RESID 107 (I): -1.694 -0.331 1.254 3.304 3.322 -0.144 RESID 108 (V): 0.465 0.158 -0.855 -1.110 0.541 1.137 RESID 109 (G): 3.068 ----- -2.196 -0.097 ----- -0.162 RESID 110 (F): -5.703 -0.446 -0.109 0.002 0.529 -0.510 RESID 111 (P): ----- 0.322 0.315 0.416 1.993 ----- RESID 112 (H): 5.254 -0.002 -0.163 0.683 -0.713 0.513 RESID 113 (I): 2.059 0.340 1.508 0.714 -1.999 -0.044 RESID 114 (I): -2.720 -0.310 -0.535 0.051 0.371 -0.098 RESID 115 (L): -2.314 -0.198 -1.394 0.560 0.910 -0.407 RESID 116 (V): 7.412 -0.373 -0.840 1.770 -0.460 0.247 RESID 117 (D): 4.183 -0.592 0.092 0.475 0.045 0.690 RESID 118 (P): ----- -0.161 -0.223 0.026 1.225 ----- RESID 119 (E): -1.936 0.061 -0.610 -0.304 0.985 -0.940 RESID 120 (G): -1.115 ----- 0.336 -0.487 ----- 0.259 RESID 121 (K): 2.354 -0.326 0.323 0.799 -1.983 0.033 RESID 122 (I): -3.310 0.026 -0.038 -0.032 1.986 0.410 RESID 123 (V): -4.456 0.392 -0.179 -1.406 0.788 0.565 RESID 124 (A): -1.498 -0.182 -0.276 0.812 1.401 -0.072 RESID 125 (K): -1.734 0.428 -2.130 -0.659 1.224 0.535 RESID 126 (E): -1.423 0.070 0.275 -0.719 -1.414 -0.673 RESID 127 (L): -0.073 0.035 0.370 -0.118 0.816 -0.055 RESID 128 (R): -0.284 -0.286 -1.037 -0.737 1.523 -0.215 RESID 129 (G): 3.647 ----- 0.702 -2.106 ----- 0.857 RESID 130 (D): 3.414 1.137 -0.502 -0.508 0.596 0.298 RESID 131 (D): -3.499 0.076 0.891 0.178 -0.342 0.314 RESID 132 (L): 4.312 -0.253 -2.364 1.621 1.165 -1.061 RESID 133 (Y): -1.070 -0.246 0.040 0.777 0.060 -0.812 RESID 134 (N): -1.945 0.332 0.820 -0.306 0.403 0.568 RESID 135 (T): -0.057 0.048 -1.219 0.523 -0.717 -0.351 RESID 136 (V): 0.121 -0.537 -0.646 1.540 -0.402 -0.399 RESID 137 (E): -1.901 -0.640 -0.252 0.118 0.472 -0.321 RESID 138 (K): -2.696 -0.064 0.931 0.146 0.333 -0.481 RESID 139 (F): 0.030 -0.229 0.111 1.577 -0.206 0.019 RESID 140 (V): 0.258 -0.060 0.602 0.730 0.092 -0.051 RESID 141 (N): -1.094 0.130 2.348 -0.329 -2.309 0.381 RESID 142 (G): 2.093 ----- 0.994 0.831 ----- -0.217 RESID 143 (A): -2.695 0.066 1.156 -0.488 -0.231 -0.458 RESID 144 (K): 1.580 -0.195 0.800 0.936 -0.602 0.259 RESID 145 (E): -0.318 -0.098 0.477 0.667 0.574 -0.240 RESID 146 (G): 0.680 ----- -0.053 0.898 ----- 0.545 RESID 151 (H): ----- 0.427 0.925 -1.044 3.011 ----- DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 136 Average Difference: 0.236 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 158 Average Difference: 0.002 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 144 Average Difference: -0.199 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 146 Average Difference: -0.117 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 134 Average Difference: -0.321 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 135 Average Difference: 0.055 +/- 0.585 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.607 -0.615 RESID 2 (S): CA 57.555 57.555 57.603 -0.048 RESID 2 (S): CB 64.977 64.977 64.315 0.662 RESID 3 (L): HA 4.439 4.439 4.242 0.197 RESID 3 (L): C 176.631 176.631 175.498 1.133 RESID 3 (L): CA 54.564 54.564 54.900 -0.336 RESID 3 (L): CB 42.724 42.724 42.358 0.366 RESID 4 (A): N 125.483 125.483 124.428 1.055 RESID 4 (A): HA 4.379 4.379 4.774 -0.395 RESID 4 (A): C 179.642 179.642 176.527 3.115 RESID 4 (A): CA 51.735 51.735 52.050 -0.315 RESID 4 (A): CB 19.752 19.752 21.126 -1.374 RESID 4 (A): H 8.483 8.483 8.602 -0.119 RESID 5 (T): HA 3.845 3.845 4.777 -0.932 RESID 5 (T): C 175.487 175.487 175.448 0.039 RESID 5 (T): CA 64.531 64.531 59.991 4.540 RESID 5 (T): CB 68.108 68.108 70.927 -2.819 RESID 6 (G): N 114.298 114.298 113.620 0.678 RESID 6 (G): C 174.324 174.324 174.534 -0.210 RESID 6 (G): CA 44.835 44.835 45.471 -0.636 RESID 6 (G): H 9.511 9.511 9.227 0.284 RESID 7 (S): N 115.270 115.270 117.550 -2.280 RESID 7 (S): HA 4.500 4.500 4.461 0.039 RESID 7 (S): C 173.315 173.315 174.383 -1.068 RESID 7 (S): CA 58.915 58.915 58.802 0.113 RESID 7 (S): CB 64.308 64.308 63.732 0.576 RESID 7 (S): H 7.736 7.736 7.974 -0.238 RESID 8 (V): N 123.708 123.708 126.107 -2.399 RESID 8 (V): HA 3.832 3.832 4.154 -0.322 RESID 8 (V): C 176.673 176.673 175.700 0.973 RESID 8 (V): CA 63.673 63.673 61.643 2.030 RESID 8 (V): CB 32.222 32.222 32.777 -0.555 RESID 8 (V): H 8.632 8.632 8.482 0.150 RESID 9 (A): N 133.040 133.040 132.310 0.730 RESID 9 (A): HA 4.263 4.263 4.691 -0.428 RESID 9 (A): C 175.404 175.404 175.317 0.087 RESID 9 (A): CA 50.955 50.955 50.294 0.661 RESID 9 (A): CB 18.030 18.030 18.799 -0.769 RESID 9 (A): H 8.448 8.448 8.864 -0.416 RESID 10 (P): HA 4.331 4.331 4.338 -0.007 RESID 10 (P): C 175.071 175.071 176.023 -0.952 RESID 10 (P): CA 62.641 62.641 62.437 0.204 RESID 10 (P): CB 32.324 32.324 32.307 0.017 RESID 11 (A): N 124.172 124.172 123.665 0.507 RESID 11 (A): HA 4.244 4.244 4.424 -0.180 RESID 11 (A): C 177.688 177.688 177.452 0.236 RESID 11 (A): CA 53.621 53.621 51.395 2.226 RESID 11 (A): CB 19.327 19.327 18.668 0.659 RESID 11 (A): H 8.221 8.221 8.264 -0.043 RESID 12 (I): N 117.815 117.815 124.250 -6.435 RESID 12 (I): HA 4.328 4.328 4.083 0.245 RESID 12 (I): C 175.013 175.013 176.034 -1.021 RESID 12 (I): CA 62.166 62.166 62.230 -0.064 RESID 12 (I): CB 44.290 44.290 39.209 5.081 RESID 12 (I): H 7.693 7.693 8.004 -0.311 RESID 13 (T): N 121.186 121.186 121.572 -0.386 RESID 13 (T): HA 4.840 4.840 5.097 -0.257 RESID 13 (T): C 172.625 172.625 173.986 -1.361 RESID 13 (T): CA 62.297 62.297 60.602 1.696 RESID 13 (T): CB 71.585 71.585 69.423 2.162 RESID 13 (T): H 8.363 8.363 8.431 -0.068 RESID 14 (G): N 110.785 110.785 113.651 -2.866 RESID 14 (G): C 170.040 170.040 172.773 -2.733 RESID 14 (G): CA 44.390 44.390 42.880 1.510 RESID 14 (G): H 7.993 7.993 8.630 -0.637 RESID 15 (I): N 119.088 119.088 122.473 -3.385 RESID 15 (I): HA 5.125 5.125 4.743 0.382 RESID 15 (I): C 176.359 176.359 176.331 0.028 RESID 15 (I): CA 58.614 58.614 61.461 -2.847 RESID 15 (I): CB 38.639 38.639 38.511 0.128 RESID 15 (I): H 7.973 7.973 8.906 -0.933 RESID 16 (D): N 126.633 126.633 127.493 -0.860 RESID 16 (D): HA 5.849 5.849 5.007 0.842 RESID 16 (D): C 179.190 179.190 177.063 2.127 RESID 16 (D): CA 52.880 52.880 53.410 -0.530 RESID 16 (D): CB 42.275 42.275 42.874 -0.599 RESID 16 (D): H 9.335 9.335 8.914 0.421 RESID 17 (L): N 116.648 116.648 119.006 -2.358 RESID 17 (L): HA 4.174 4.174 4.364 -0.190 RESID 17 (L): C 178.432 178.432 178.427 0.005 RESID 17 (L): CA 57.981 57.981 57.520 0.461 RESID 17 (L): CB 42.986 42.986 41.419 1.567 RESID 17 (L): H 8.071 8.071 8.881 -0.810 RESID 18 (K): N 117.401 117.401 117.637 -0.236 RESID 18 (K): HA 4.509 4.509 4.303 0.206 RESID 18 (K): C 176.793 176.793 177.179 -0.386 RESID 18 (K): CA 55.435 55.435 57.554 -2.119 RESID 18 (K): CB 33.063 33.063 33.309 -0.246 RESID 18 (K): H 8.207 8.207 8.576 -0.369 RESID 19 (G): N 108.061 108.061 106.729 1.332 RESID 19 (G): C 174.649 174.649 173.921 0.728 RESID 19 (G): CA 45.597 45.597 44.637 0.960 RESID 19 (G): H 8.099 8.099 8.310 -0.211 RESID 20 (N): N 121.012 121.012 121.008 0.004 RESID 20 (N): HA 4.905 4.905 4.955 -0.050 RESID 20 (N): C 174.827 174.827 174.759 0.068 RESID 20 (N): CA 52.467 52.467 52.922 -0.455 RESID 20 (N): CB 39.676 39.676 40.232 -0.556 RESID 20 (N): H 8.945 8.945 9.094 -0.149 RESID 21 (S): N 117.285 117.285 118.799 -1.514 RESID 21 (S): HA 5.000 5.000 4.800 0.200 RESID 21 (S): C 174.911 174.911 174.515 0.396 RESID 21 (S): CA 58.730 58.730 58.340 0.390 RESID 21 (S): CB 63.162 63.162 62.865 0.297 RESID 21 (S): H 8.740 8.740 8.781 -0.041 RESID 22 (V): N 128.665 128.665 128.534 0.131 RESID 22 (V): HA 4.380 4.380 4.248 0.132 RESID 22 (V): C 176.276 176.276 175.415 0.861 RESID 22 (V): CA 62.953 62.953 62.210 0.743 RESID 22 (V): CB 35.582 35.582 33.423 2.159 RESID 22 (V): H 9.125 9.125 9.123 0.002 RESID 23 (S): N 127.457 127.457 120.364 7.093 RESID 23 (S): HA 5.878 5.878 5.429 0.449 RESID 23 (S): C 174.436 174.436 175.982 -1.546 RESID 23 (S): CA 57.101 57.101 57.502 -0.401 RESID 23 (S): CB 66.078 66.078 64.611 1.468 RESID 23 (S): H 8.971 8.971 9.125 -0.154 RESID 24 (L): N 126.734 126.734 124.472 2.262 RESID 24 (L): HA 3.467 3.467 3.908 -0.441 RESID 24 (L): C 179.852 179.852 177.756 2.096 RESID 24 (L): CA 58.203 58.203 57.272 0.931 RESID 24 (L): CB 41.978 41.978 42.076 -0.098 RESID 24 (L): H 8.450 8.450 9.053 -0.603 RESID 25 (N): N 115.642 115.642 116.092 -0.450 RESID 25 (N): HA 4.242 4.242 4.428 -0.186 RESID 25 (N): C 176.246 176.246 176.522 -0.276 RESID 25 (N): CA 55.370 55.370 55.972 -0.602 RESID 25 (N): CB 38.771 38.771 38.372 0.399 RESID 25 (N): H 8.505 8.505 8.774 -0.269 RESID 26 (D): N 119.722 119.722 119.371 0.351 RESID 26 (D): HA 4.205 4.205 4.366 -0.161 RESID 26 (D): C 176.708 176.708 176.447 0.261 RESID 26 (D): CA 56.525 56.525 56.116 0.409 RESID 26 (D): CB 39.280 39.280 40.295 -1.015 RESID 26 (D): H 7.731 7.731 7.835 -0.104 RESID 27 (F): N 116.827 116.827 117.103 -0.276 RESID 27 (F): HA 4.480 4.480 4.584 -0.104 RESID 27 (F): C 174.227 174.227 175.972 -1.745 RESID 27 (F): CA 57.071 57.071 57.149 -0.078 RESID 27 (F): CB 39.719 39.719 39.778 -0.059 RESID 27 (F): H 7.390 7.390 7.349 0.041 RESID 28 (K): N 120.357 120.357 120.731 -0.374 RESID 28 (K): HA 4.387 4.387 4.022 0.365 RESID 28 (K): C 177.845 177.845 177.554 0.291 RESID 28 (K): CA 58.002 58.002 57.741 0.261 RESID 28 (K): CB 32.544 32.544 32.896 -0.352 RESID 28 (K): H 6.883 6.883 7.566 -0.683 RESID 29 (G): N 112.653 112.653 105.695 6.958 RESID 29 (G): C 173.799 173.799 173.220 0.579 RESID 29 (G): CA 44.988 44.988 45.559 -0.571 RESID 29 (G): H 8.930 8.930 8.406 0.524 RESID 30 (K): N 120.516 120.516 117.432 3.084 RESID 30 (K): HA 4.635 4.635 4.641 -0.006 RESID 30 (K): C 176.505 176.505 174.885 1.620 RESID 30 (K): CA 55.180 55.180 54.379 0.801 RESID 30 (K): CB 34.857 34.857 35.960 -1.103 RESID 30 (K): H 8.098 8.098 7.202 0.896 RESID 31 (Y): N 117.383 117.383 120.221 -2.838 RESID 31 (Y): HA 4.654 4.654 4.752 -0.098 RESID 31 (Y): C 175.551 175.551 175.755 -0.204 RESID 31 (Y): CA 60.165 60.165 58.831 1.334 RESID 31 (Y): CB 41.193 41.193 38.731 2.462 RESID 31 (Y): H 8.263 8.263 9.125 -0.862 RESID 32 (V): N 120.900 120.900 125.601 -4.701 RESID 32 (V): HA 4.439 4.439 4.344 0.095 RESID 32 (V): C 175.975 175.975 174.705 1.270 RESID 32 (V): CA 59.706 59.706 61.137 -1.431 RESID 32 (V): CB 35.507 35.507 32.761 2.747 RESID 32 (V): H 9.244 9.244 9.184 0.060 RESID 33 (L): N 130.058 130.058 131.522 -1.464 RESID 33 (L): HA 5.173 5.173 4.875 0.298 RESID 33 (L): C 174.693 174.693 174.950 -0.257 RESID 33 (L): CA 53.348 53.348 53.756 -0.408 RESID 33 (L): CB 44.321 44.321 43.010 1.311 RESID 33 (L): H 8.161 8.161 8.691 -0.530 RESID 34 (V): N 129.232 129.232 130.519 -1.287 RESID 34 (V): HA 4.982 4.982 4.624 0.358 RESID 34 (V): C 174.285 174.285 174.757 -0.472 RESID 34 (V): CA 61.506 61.506 61.646 -0.140 RESID 34 (V): CB 32.378 32.378 32.175 0.203 RESID 34 (V): H 9.296 9.296 9.300 -0.004 RESID 35 (D): N 123.675 123.675 129.332 -5.657 RESID 35 (D): HA 5.349 5.349 5.011 0.338 RESID 35 (D): C 174.258 174.258 175.364 -1.106 RESID 35 (D): CA 51.054 51.054 53.974 -2.920 RESID 35 (D): CB 40.462 40.462 42.454 -1.992 RESID 35 (D): H 8.015 8.015 8.422 -0.407 RESID 36 (F): N 126.959 126.959 124.515 2.444 RESID 36 (F): HA 5.935 5.935 5.502 0.433 RESID 36 (F): C 175.432 175.432 175.896 -0.464 RESID 36 (F): CA 58.095 58.095 58.214 -0.119 RESID 36 (F): CB 40.030 40.030 40.282 -0.252 RESID 36 (F): H 9.171 9.171 9.168 0.003 RESID 37 (W): N 120.839 120.839 123.131 -2.292 RESID 37 (W): HA 5.757 5.757 5.279 0.478 RESID 37 (W): C 172.412 172.412 173.683 -1.271 RESID 37 (W): CA 55.909 55.909 55.195 0.714 RESID 37 (W): CB 32.680 32.680 32.961 -0.281 RESID 37 (W): H 9.280 9.280 9.284 -0.004 RESID 38 (F): N 109.215 109.215 112.743 -3.528 RESID 38 (F): HA 3.933 3.933 4.741 -0.808 RESID 38 (F): C 176.141 176.141 173.956 2.185 RESID 38 (F): CA 57.011 57.011 56.373 0.638 RESID 38 (F): CB 39.619 39.619 41.285 -1.666 RESID 38 (F): H 7.062 7.062 8.084 -1.022 RESID 39 (A): N 125.193 125.193 123.315 1.878 RESID 39 (A): HA 4.065 4.065 4.408 -0.343 RESID 39 (A): C 179.349 179.349 176.603 2.746 RESID 39 (A): CA 56.064 56.064 52.458 3.606 RESID 39 (A): CB 19.897 19.897 17.251 2.646 RESID 39 (A): H 10.355 10.355 9.409 0.946 RESID 40 (G): N 103.437 103.437 110.191 -6.754 RESID 40 (G): C 172.732 172.732 173.600 -0.868 RESID 40 (G): CA 44.936 44.936 45.535 -0.599 RESID 40 (G): H 8.583 8.583 7.936 0.647 RESID 41 (C): N 124.859 124.859 121.906 2.953 RESID 41 (C): HA 4.404 4.404 4.247 0.157 RESID 41 (C): C 176.620 176.620 175.153 1.467 RESID 41 (C): CA 58.375 58.375 59.281 -0.906 RESID 41 (C): CB 28.376 28.376 28.581 -0.205 RESID 41 (C): H 6.946 6.946 6.881 0.065 RESID 42 (S): HA 4.040 4.040 4.106 -0.066 RESID 42 (S): CA 61.552 61.552 60.971 0.581 RESID 42 (S): CB 62.675 62.675 62.558 0.117 RESID 43 (W): N 129.748 129.748 120.997 8.751 RESID 43 (W): HA 4.549 4.549 4.470 0.079 RESID 43 (W): C 180.400 180.400 177.864 2.536 RESID 43 (W): CA 60.249 60.249 58.898 1.351 RESID 43 (W): CB 29.592 29.592 29.363 0.229 RESID 44 (C): N 124.462 124.462 115.887 8.575 RESID 44 (C): HA 4.251 4.251 4.268 -0.017 RESID 44 (C): C 178.643 178.643 176.508 2.135 RESID 44 (C): CA 64.849 64.849 62.737 2.112 RESID 44 (C): CB 29.422 29.422 27.137 2.285 RESID 44 (C): H 9.591 9.591 7.681 1.910 RESID 45 (R): N 117.248 117.248 116.716 0.532 RESID 45 (R): HA 4.176 4.176 4.491 -0.315 RESID 45 (R): C 180.302 180.302 177.276 3.026 RESID 45 (R): CA 56.943 56.943 56.504 0.439 RESID 45 (R): CB 27.631 27.631 29.999 -2.368 RESID 45 (R): H 7.955 7.955 7.422 0.533 RESID 46 (K): N 120.318 120.318 119.170 1.148 RESID 46 (K): HA 4.272 4.272 4.334 -0.062 RESID 46 (K): C 177.755 177.755 178.514 -0.759 RESID 46 (K): CA 58.769 58.769 57.968 0.801 RESID 46 (K): CB 33.157 33.157 32.583 0.574 RESID 46 (K): H 8.129 8.129 7.848 0.281 RESID 47 (E): N 114.278 114.278 118.739 -4.461 RESID 47 (E): HA 4.891 4.891 4.636 0.255 RESID 47 (E): C 178.701 178.701 178.680 0.021 RESID 47 (E): CA 56.554 56.554 58.625 -2.071 RESID 47 (E): CB 29.766 29.766 29.117 0.648 RESID 47 (E): H 7.386 7.386 7.919 -0.533 RESID 48 (T): N 115.665 115.665 117.205 -1.540 RESID 48 (T): HA 4.048 4.048 4.237 -0.189 RESID 48 (T): C 172.392 172.392 174.262 -1.870 RESID 48 (T): CA 69.426 69.426 68.769 0.658 RESID 48 (T): CB 66.906 66.906 66.366 0.540 RESID 48 (T): H 7.810 7.810 8.045 -0.235 RESID 49 (P): HA 4.289 4.289 4.115 0.174 RESID 49 (P): C 179.828 179.828 178.455 1.373 RESID 49 (P): CA 66.599 66.599 66.447 0.152 RESID 49 (P): CB 31.034 31.034 31.042 -0.008 RESID 50 (Y): N 116.950 116.950 116.002 0.948 RESID 50 (Y): HA 4.138 4.138 4.336 -0.198 RESID 50 (Y): C 179.488 179.488 178.923 0.565 RESID 50 (Y): CA 61.135 61.135 60.731 0.404 RESID 50 (Y): CB 38.301 38.301 37.646 0.655 RESID 50 (Y): H 7.071 7.071 7.139 -0.068 RESID 51 (L): N 123.989 123.989 121.911 2.078 RESID 51 (L): HA 3.670 3.670 4.105 -0.435 RESID 51 (L): C 178.072 178.072 178.611 -0.539 RESID 51 (L): CA 58.676 58.676 57.620 1.056 RESID 51 (L): CB 42.617 42.617 41.471 1.146 RESID 51 (L): H 8.243 8.243 8.625 -0.382 RESID 52 (L): N 119.857 119.857 120.286 -0.429 RESID 52 (L): HA 4.327 4.327 4.324 0.003 RESID 52 (L): C 178.704 178.704 178.465 0.239 RESID 52 (L): CA 58.575 58.575 58.720 -0.145 RESID 52 (L): CB 42.738 42.738 41.624 1.114 RESID 52 (L): H 9.085 9.085 8.832 0.253 RESID 53 (K): N 118.658 118.658 118.932 -0.274 RESID 53 (K): HA 4.109 4.109 3.997 0.112 RESID 53 (K): C 179.786 179.786 179.056 0.730 RESID 53 (K): CA 59.721 59.721 59.919 -0.198 RESID 53 (K): CB 33.159 33.159 32.164 0.995 RESID 53 (K): H 7.807 7.807 7.902 -0.095 RESID 54 (T): N 116.869 116.869 116.650 0.219 RESID 54 (T): HA 3.965 3.965 4.545 -0.580 RESID 54 (T): C 175.328 175.328 176.741 -1.413 RESID 54 (T): CA 67.683 67.683 67.040 0.643 RESID 54 (T): CB 68.452 68.452 68.902 -0.450 RESID 54 (T): H 7.771 7.771 8.186 -0.415 RESID 55 (Y): N 122.202 122.202 123.368 -1.166 RESID 55 (Y): HA 4.272 4.272 4.240 0.032 RESID 55 (Y): C 176.809 176.809 177.502 -0.693 RESID 55 (Y): CA 62.737 62.737 62.337 0.400 RESID 55 (Y): CB 39.280 39.280 38.603 0.677 RESID 55 (Y): H 9.145 9.145 8.760 0.385 RESID 56 (N): N 113.858 113.858 116.642 -2.784 RESID 56 (N): HA 4.263 4.263 4.273 -0.010 RESID 56 (N): C 177.427 177.427 177.115 0.312 RESID 56 (N): CA 55.930 55.930 55.886 0.044 RESID 56 (N): CB 37.954 37.954 38.093 -0.139 RESID 56 (N): H 8.850 8.850 8.509 0.341 RESID 57 (A): N 118.829 118.829 120.544 -1.715 RESID 57 (A): HA 4.064 4.064 4.038 0.026 RESID 57 (A): C 180.445 180.445 178.581 1.864 RESID 57 (A): CA 54.351 54.351 54.310 0.041 RESID 57 (A): CB 19.194 19.194 18.894 0.300 RESID 57 (A): H 7.436 7.436 7.680 -0.244 RESID 58 (F): N 112.082 112.082 115.389 -3.307 RESID 58 (F): HA 4.921 4.921 4.565 0.356 RESID 58 (F): C 176.999 176.999 175.276 1.723 RESID 58 (F): CA 58.067 58.067 57.637 0.430 RESID 58 (F): CB 40.490 40.490 39.752 0.738 RESID 58 (F): H 7.480 7.480 7.867 -0.387 RESID 59 (K): N 120.666 120.666 120.058 0.608 RESID 59 (K): HA 4.803 4.803 4.292 0.511 RESID 59 (K): C 177.157 177.157 176.824 0.333 RESID 59 (K): CA 59.081 59.081 57.448 1.633 RESID 59 (K): CB 30.568 30.568 32.745 -2.177 RESID 59 (K): H 8.411 8.411 7.784 0.627 RESID 60 (D): N 118.908 118.908 119.208 -0.300 RESID 60 (D): HA 5.125 5.125 4.384 0.741 RESID 60 (D): C 176.889 176.889 175.924 0.965 RESID 60 (D): CA 54.649 54.649 56.377 -1.728 RESID 60 (D): CB 40.712 40.712 38.939 1.773 RESID 60 (D): H 8.574 8.574 9.178 -0.604 RESID 61 (K): N 121.021 121.021 118.332 2.689 RESID 61 (K): HA 4.714 4.714 4.556 0.158 RESID 61 (K): C 175.968 175.968 175.969 -0.001 RESID 61 (K): CA 55.137 55.137 55.541 -0.404 RESID 61 (K): CB 33.078 33.078 32.761 0.317 RESID 61 (K): H 8.278 8.278 7.717 0.561 RESID 62 (G): C 173.837 173.837 172.865 0.972 RESID 62 (G): CA 47.050 47.050 45.170 1.880 RESID 63 (F): N 120.476 120.476 119.852 0.624 RESID 63 (F): HA 6.033 6.033 5.695 0.338 RESID 63 (F): C 173.613 173.613 173.333 0.280 RESID 63 (F): CA 55.850 55.850 56.624 -0.775 RESID 63 (F): CB 42.675 42.675 43.024 -0.349 RESID 63 (F): H 7.413 7.413 7.788 -0.375 RESID 64 (T): N 119.903 119.903 118.729 1.174 RESID 64 (T): HA 4.097 4.097 4.673 -0.576 RESID 64 (T): C 170.397 170.397 172.159 -1.762 RESID 64 (T): CA 60.261 60.261 60.010 0.251 RESID 64 (T): CB 69.507 69.507 71.864 -2.357 RESID 64 (T): H 7.665 7.665 8.498 -0.833 RESID 65 (I): N 117.277 117.277 124.369 -7.092 RESID 65 (I): HA 4.476 4.476 4.247 0.229 RESID 65 (I): C 173.056 173.056 173.744 -0.688 RESID 65 (I): CA 59.708 59.708 60.656 -0.948 RESID 65 (I): CB 39.845 39.845 39.435 0.410 RESID 65 (I): H 7.321 7.321 8.416 -1.095 RESID 66 (Y): N 131.968 131.968 129.329 2.639 RESID 66 (Y): HA 5.247 5.247 5.228 0.019 RESID 66 (Y): C 174.074 174.074 175.063 -0.989 RESID 66 (Y): CA 54.965 54.965 55.120 -0.155 RESID 66 (Y): CB 41.117 41.117 39.637 1.480 RESID 66 (Y): H 9.038 9.038 9.261 -0.223 RESID 67 (G): N 114.364 114.364 115.707 -1.343 RESID 67 (G): C 172.461 172.461 172.938 -0.477 RESID 67 (G): CA 45.000 45.000 44.896 0.104 RESID 67 (G): H 9.188 9.188 9.264 -0.076 RESID 68 (V): N 126.938 126.938 127.678 -0.740 RESID 68 (V): HA 4.136 4.136 4.177 -0.041 RESID 68 (V): C 173.822 173.822 174.558 -0.736 RESID 68 (V): CA 61.498 61.498 61.345 0.153 RESID 68 (V): CB 33.558 33.558 31.560 1.998 RESID 68 (V): H 9.309 9.309 9.101 0.208 RESID 69 (S): N 118.813 118.813 122.601 -3.788 RESID 69 (S): HA 5.527 5.527 5.332 0.195 RESID 69 (S): C 175.753 175.753 173.307 2.446 RESID 69 (S): CA 54.407 54.407 56.215 -1.808 RESID 69 (S): CB 63.630 63.630 64.622 -0.992 RESID 69 (S): H 8.124 8.124 8.861 -0.737 RESID 70 (T): N 113.861 113.861 118.780 -4.919 RESID 70 (T): HA 4.381 4.381 4.475 -0.094 RESID 70 (T): C 175.001 175.001 172.704 2.297 RESID 70 (T): CA 60.259 60.259 59.855 0.404 RESID 70 (T): CB 67.291 67.291 68.686 -1.395 RESID 70 (T): H 7.656 7.656 7.916 -0.260 RESID 71 (D): N 125.133 125.133 123.398 1.735 RESID 71 (D): HA 4.070 4.070 4.546 -0.476 RESID 71 (D): C 175.685 175.685 175.940 -0.255 RESID 71 (D): CA 57.612 57.612 55.200 2.412 RESID 71 (D): CB 42.369 42.369 41.390 0.979 RESID 71 (D): H 8.931 8.931 7.897 1.034 RESID 72 (R): N 118.814 118.814 117.795 1.019 RESID 72 (R): HA 4.195 4.195 4.414 -0.219 RESID 72 (R): C 177.300 177.300 175.833 1.467 RESID 72 (R): CA 56.809 56.809 55.306 1.503 RESID 72 (R): CB 31.111 31.111 30.452 0.659 RESID 72 (R): H 8.057 8.057 8.522 -0.465 RESID 73 (R): N 118.174 118.174 120.576 -2.402 RESID 73 (R): HA 4.754 4.754 4.697 0.057 RESID 73 (R): C 176.503 176.503 176.377 0.126 RESID 73 (R): CA 54.536 54.536 55.306 -0.770 RESID 73 (R): CB 31.028 31.028 32.063 -1.035 RESID 73 (R): H 8.639 8.639 7.799 0.840 RESID 74 (E): N 127.609 127.609 126.280 1.329 RESID 74 (E): HA 4.079 4.079 4.213 -0.134 RESID 74 (E): C 178.107 178.107 177.580 0.527 RESID 74 (E): CA 59.785 59.785 59.870 -0.085 RESID 74 (E): CB 30.098 30.098 29.772 0.326 RESID 74 (E): H 9.129 9.129 9.161 -0.032 RESID 75 (E): N 117.874 117.874 119.830 -1.956 RESID 75 (E): HA 4.100 4.100 4.106 -0.006 RESID 75 (E): C 178.993 178.993 178.712 0.281 RESID 75 (E): CA 60.127 60.127 59.847 0.280 RESID 75 (E): CB 29.291 29.291 28.874 0.417 RESID 75 (E): H 9.745 9.745 8.814 0.931 RESID 76 (D): N 119.182 119.182 119.225 -0.043 RESID 76 (D): HA 4.366 4.366 4.475 -0.109 RESID 76 (D): C 178.107 178.107 178.148 -0.041 RESID 76 (D): CA 56.973 56.973 58.036 -1.063 RESID 76 (D): CB 40.520 40.520 40.611 -0.091 RESID 76 (D): H 7.004 7.004 8.566 -1.562 RESID 77 (W): N 123.008 123.008 122.759 0.249 RESID 77 (W): HA 4.149 4.149 4.287 -0.138 RESID 77 (W): C 176.236 176.236 178.098 -1.862 RESID 77 (W): CA 60.483 60.483 61.237 -0.754 RESID 77 (W): CB 28.535 28.535 29.216 -0.681 RESID 77 (W): H 7.112 7.112 7.875 -0.763 RESID 78 (K): N 115.727 115.727 118.656 -2.929 RESID 78 (K): HA 3.245 3.245 3.519 -0.274 RESID 78 (K): C 179.426 179.426 179.134 0.292 RESID 78 (K): CA 60.432 60.432 59.514 0.918 RESID 78 (K): CB 32.745 32.745 31.860 0.885 RESID 78 (K): H 8.431 8.431 8.453 -0.022 RESID 79 (K): N 118.321 118.321 119.308 -0.987 RESID 79 (K): HA 4.020 4.020 4.071 -0.051 RESID 79 (K): C 178.239 178.239 178.636 -0.397 RESID 79 (K): CA 59.067 59.067 58.764 0.303 RESID 79 (K): CB 32.463 32.463 32.460 0.003 RESID 79 (K): H 7.690 7.690 8.099 -0.409 RESID 80 (A): N 120.679 120.679 122.359 -1.680 RESID 80 (A): HA 4.155 4.155 4.436 -0.281 RESID 80 (A): C 178.811 178.811 179.891 -1.080 RESID 80 (A): CA 55.087 55.087 54.883 0.204 RESID 80 (A): CB 18.758 18.758 18.439 0.319 RESID 80 (A): H 7.560 7.560 8.243 -0.683 RESID 81 (I): N 118.019 118.019 118.670 -0.651 RESID 81 (I): HA 3.402 3.402 3.536 -0.134 RESID 81 (I): C 178.113 178.113 178.213 -0.100 RESID 81 (I): CA 64.520 64.520 64.333 0.187 RESID 81 (I): CB 38.204 38.204 37.623 0.581 RESID 81 (I): H 7.514 7.514 7.851 -0.337 RESID 82 (E): N 117.252 117.252 119.941 -2.689 RESID 82 (E): HA 4.094 4.094 3.951 0.143 RESID 82 (E): C 179.558 179.558 178.216 1.342 RESID 82 (E): CA 58.580 58.580 58.761 -0.180 RESID 82 (E): CB 29.383 29.383 29.183 0.200 RESID 82 (E): H 7.401 7.401 7.649 -0.248 RESID 83 (E): N 119.340 119.340 119.018 0.322 RESID 83 (E): HA 3.898 3.898 4.011 -0.113 RESID 83 (E): C 178.740 178.740 178.280 0.460 RESID 83 (E): CA 58.999 58.999 58.599 0.400 RESID 83 (E): CB 29.920 29.920 29.951 -0.031 RESID 83 (E): H 8.191 8.191 7.841 0.350 RESID 84 (D): N 118.449 118.449 115.335 3.114 RESID 84 (D): HA 4.274 4.274 4.504 -0.230 RESID 84 (D): C 175.597 175.597 175.848 -0.251 RESID 84 (D): CA 55.047 55.047 54.338 0.709 RESID 84 (D): CB 39.896 39.896 41.015 -1.119 RESID 84 (D): H 8.252 8.252 7.717 0.535 RESID 85 (K): N 116.410 116.410 114.965 1.445 RESID 85 (K): HA 3.173 3.173 3.451 -0.278 RESID 85 (K): C 176.856 176.856 174.721 2.135 RESID 85 (K): CA 55.973 55.973 56.373 -0.400 RESID 85 (K): CB 28.868 28.868 29.150 -0.282 RESID 85 (K): H 7.890 7.890 7.657 0.233 RESID 86 (S): N 112.295 112.295 113.675 -1.380 RESID 86 (S): HA 3.139 3.139 3.522 -0.383 RESID 86 (S): C 175.805 175.805 173.242 2.563 RESID 86 (S): CA 53.637 53.637 57.487 -3.850 RESID 86 (S): CB 60.736 60.736 62.171 -1.435 RESID 86 (S): H 7.327 7.327 7.051 0.276 RESID 87 (Y): N 120.962 120.962 126.499 -5.537 RESID 87 (Y): HA 4.305 4.305 4.316 -0.011 RESID 87 (Y): C 177.064 177.064 174.484 2.580 RESID 87 (Y): CA 57.223 57.223 57.123 0.100 RESID 87 (Y): CB 36.353 36.353 37.364 -1.012 RESID 87 (Y): H 6.933 6.933 7.760 -0.827 RESID 88 (W): N 118.597 118.597 120.414 -1.817 RESID 88 (W): HA 4.851 4.851 4.823 0.028 RESID 88 (W): C 175.456 175.456 174.239 1.217 RESID 88 (W): CA 56.236 56.236 55.517 0.719 RESID 88 (W): CB 25.727 25.727 30.005 -4.278 RESID 88 (W): H 6.552 6.552 7.181 -0.629 RESID 89 (N): N 118.067 118.067 120.982 -2.915 RESID 89 (N): HA 5.049 5.049 4.737 0.312 RESID 89 (N): C 173.773 173.773 174.816 -1.043 RESID 89 (N): CA 55.456 55.456 53.626 1.830 RESID 89 (N): CB 39.197 39.197 37.874 1.323 RESID 89 (N): H 7.864 7.864 8.572 -0.708 RESID 90 (Q): N 125.392 125.392 123.454 1.938 RESID 90 (Q): HA 5.497 5.497 5.410 0.087 RESID 90 (Q): C 176.491 176.491 175.311 1.180 RESID 90 (Q): CA 55.460 55.460 55.109 0.350 RESID 90 (Q): CB 31.227 31.227 31.647 -0.420 RESID 90 (Q): H 7.904 7.904 8.212 -0.308 RESID 91 (V): N 114.434 114.434 118.336 -3.902 RESID 91 (V): HA 5.480 5.480 5.121 0.359 RESID 91 (V): C 174.248 174.248 172.867 1.381 RESID 91 (V): CA 59.006 59.006 59.136 -0.130 RESID 91 (V): CB 36.638 36.638 35.512 1.126 RESID 91 (V): H 9.585 9.585 9.210 0.375 RESID 92 (L): N 126.910 126.910 123.468 3.442 RESID 92 (L): HA 4.069 4.069 4.526 -0.457 RESID 92 (L): C 177.696 177.696 175.789 1.907 RESID 92 (L): CA 52.844 52.844 52.108 0.736 RESID 92 (L): CB 42.947 42.947 43.543 -0.596 RESID 92 (L): H 8.941 8.941 8.385 0.556 RESID 93 (L): N 125.673 125.673 127.450 -1.777 RESID 93 (L): HA 4.400 4.400 4.265 0.135 RESID 93 (L): C 177.291 177.291 176.618 0.673 RESID 93 (L): CA 54.951 54.951 55.851 -0.900 RESID 93 (L): CB 43.179 43.179 41.603 1.576 RESID 93 (L): H 8.038 8.038 8.503 -0.465 RESID 94 (Q): N 122.206 122.206 121.244 0.962 RESID 94 (Q): HA 4.237 4.237 4.258 -0.021 RESID 94 (Q): C 178.246 178.246 177.062 1.184 RESID 94 (Q): CA 55.775 55.775 55.563 0.212 RESID 94 (Q): CB 29.255 29.255 29.602 -0.347 RESID 94 (Q): H 9.298 9.298 8.255 1.043 RESID 95 (K): N 122.668 122.668 120.008 2.660 RESID 95 (K): HA 3.966 3.966 3.873 0.093 RESID 95 (K): C 178.787 178.787 178.781 0.006 RESID 95 (K): CA 60.072 60.072 60.342 -0.270 RESID 95 (K): CB 32.465 32.465 32.244 0.221 RESID 95 (K): H 8.645 8.645 8.632 0.013 RESID 96 (D): N 116.775 116.775 117.450 -0.675 RESID 96 (D): HA 4.580 4.580 4.536 0.044 RESID 96 (D): C 176.220 176.220 177.720 -1.500 RESID 96 (D): CA 56.346 56.346 56.540 -0.194 RESID 96 (D): CB 40.557 40.557 40.689 -0.132 RESID 96 (D): H 8.606 8.606 8.402 0.204 RESID 97 (D): N 118.213 118.213 119.639 -1.426 RESID 97 (D): HA 4.927 4.927 4.404 0.523 RESID 97 (D): C 176.954 176.954 178.240 -1.286 RESID 97 (D): CA 55.359 55.359 57.025 -1.666 RESID 97 (D): CB 42.324 42.324 40.648 1.676 RESID 97 (D): H 7.988 7.988 8.141 -0.153 RESID 98 (V): N 118.907 118.907 119.695 -0.788 RESID 98 (V): HA 3.416 3.416 3.587 -0.171 RESID 98 (V): C 176.470 176.470 177.646 -1.176 RESID 98 (V): CA 67.778 67.778 66.867 0.911 RESID 98 (V): CB 32.391 32.391 31.566 0.825 RESID 98 (V): H 7.098 7.098 8.412 -1.314 RESID 99 (K): N 117.909 117.909 119.986 -2.077 RESID 99 (K): HA 3.943 3.943 3.906 0.037 RESID 99 (K): C 178.762 178.762 178.491 0.271 RESID 99 (K): CA 60.145 60.145 59.839 0.306 RESID 99 (K): CB 32.012 32.012 32.094 -0.082 RESID 99 (K): H 8.304 8.304 7.453 0.851 RESID 100 (D): N 117.843 117.843 119.918 -2.075 RESID 100 (D): HA 4.478 4.478 4.456 0.022 RESID 100 (D): C 179.694 179.694 179.221 0.473 RESID 100 (D): CA 57.526 57.526 57.924 -0.398 RESID 100 (D): CB 40.828 40.828 40.775 0.053 RESID 100 (D): H 8.024 8.024 7.651 0.373 RESID 101 (V): N 122.202 122.202 121.091 1.111 RESID 101 (V): HA 3.995 3.995 3.891 0.104 RESID 101 (V): C 178.533 178.533 178.256 0.277 RESID 101 (V): CA 67.002 67.002 66.477 0.525 RESID 101 (V): CB 32.037 32.037 31.735 0.302 RESID 101 (V): H 8.205 8.205 8.304 -0.099 RESID 102 (L): N 118.798 118.798 119.276 -0.478 RESID 102 (L): HA 3.780 3.780 3.813 -0.033 RESID 102 (L): C 180.254 180.254 178.861 1.393 RESID 102 (L): CA 58.941 58.941 58.039 0.902 RESID 102 (L): CB 40.439 40.439 41.426 -0.987 RESID 102 (L): H 8.422 8.422 7.906 0.516 RESID 103 (E): N 116.915 116.915 119.512 -2.597 RESID 103 (E): HA 4.135 4.135 3.889 0.246 RESID 103 (E): C 180.910 180.910 179.200 1.710 RESID 103 (E): CA 59.403 59.403 59.191 0.212 RESID 103 (E): CB 29.731 29.731 29.331 0.400 RESID 103 (E): H 8.262 8.262 7.865 0.397 RESID 104 (S): N 117.866 117.866 116.387 1.479 RESID 104 (S): HA 4.216 4.216 4.079 0.137 RESID 104 (S): C 175.455 175.455 176.744 -1.289 RESID 104 (S): CA 62.019 62.019 61.764 0.255 RESID 104 (S): CB 62.891 62.891 62.727 0.164 RESID 104 (S): H 8.544 8.544 8.126 0.418 RESID 105 (Y): N 117.278 117.278 120.639 -3.361 RESID 105 (Y): HA 4.272 4.272 4.316 -0.044 RESID 105 (Y): C 174.750 174.750 175.218 -0.468 RESID 105 (Y): CA 59.859 59.859 59.497 0.362 RESID 105 (Y): CB 39.711 39.711 37.469 2.242 RESID 105 (Y): H 7.691 7.691 7.584 0.107 RESID 106 (C): N 116.897 116.897 115.303 1.594 RESID 106 (C): HA 3.895 3.895 4.042 -0.147 RESID 106 (C): C 174.056 174.056 173.761 0.295 RESID 106 (C): CA 59.610 59.610 59.888 -0.278 RESID 106 (C): CB 25.032 25.032 24.775 0.257 RESID 106 (C): H 7.862 7.862 8.343 -0.481 RESID 107 (I): N 118.885 118.885 121.123 -2.238 RESID 107 (I): HA 3.339 3.339 3.762 -0.423 RESID 107 (I): C 176.793 176.793 175.338 1.455 RESID 107 (I): CA 62.745 62.745 59.766 2.979 RESID 107 (I): CB 38.079 38.079 34.924 3.155 RESID 107 (I): H 7.707 7.707 7.930 -0.223 RESID 108 (V): N 123.983 123.983 125.866 -1.883 RESID 108 (V): HA 4.274 4.274 4.096 0.178 RESID 108 (V): C 175.476 175.476 175.541 -0.065 RESID 108 (V): CA 61.624 61.624 61.882 -0.258 RESID 108 (V): CB 33.008 33.008 32.581 0.427 RESID 108 (V): H 8.656 8.656 7.743 0.913 RESID 109 (G): N 110.120 110.120 106.561 3.559 RESID 109 (G): C 169.982 169.982 172.055 -2.073 RESID 109 (G): CA 44.603 44.603 44.886 -0.284 RESID 109 (G): H 7.500 7.500 7.149 0.351 RESID 110 (F): N 115.276 115.276 119.135 -3.859 RESID 110 (F): HA 4.774 4.774 5.256 -0.482 RESID 110 (F): C 174.361 174.361 175.002 -0.641 RESID 110 (F): CA 55.687 55.687 55.758 -0.071 RESID 110 (F): CB 41.951 41.951 40.681 1.270 RESID 110 (F): H 8.203 8.203 8.564 -0.361 RESID 111 (P): HA 5.359 5.359 4.968 0.391 RESID 111 (P): C 175.691 175.691 175.498 0.193 RESID 111 (P): CA 63.157 63.157 62.989 0.168 RESID 111 (P): CB 35.304 35.304 33.260 2.044 RESID 112 (H): N 123.708 123.708 116.131 7.577 RESID 112 (H): HA 4.963 4.963 4.890 0.073 RESID 112 (H): C 173.649 173.649 173.476 0.173 RESID 112 (H): CA 57.074 57.074 56.583 0.492 RESID 112 (H): CB 32.197 32.197 33.393 -1.196 RESID 112 (H): H 8.952 8.952 8.577 0.375 RESID 113 (I): N 128.596 128.596 124.463 4.133 RESID 113 (I): HA 5.697 5.697 5.256 0.441 RESID 113 (I): C 176.130 176.130 174.349 1.781 RESID 113 (I): CA 60.995 60.995 60.263 0.732 RESID 113 (I): CB 38.055 38.055 41.239 -3.184 RESID 113 (I): H 8.808 8.808 8.855 -0.047 RESID 114 (I): N 119.668 119.668 120.913 -1.245 RESID 114 (I): HA 4.973 4.973 5.175 -0.202 RESID 114 (I): C 173.186 173.186 173.512 -0.326 RESID 114 (I): CA 58.730 58.730 58.920 -0.190 RESID 114 (I): CB 42.540 42.540 42.352 0.188 RESID 114 (I): H 8.721 8.721 9.118 -0.397 RESID 115 (L): N 122.770 122.770 126.565 -3.795 RESID 115 (L): HA 5.275 5.275 5.060 0.215 RESID 115 (L): C 173.601 173.601 174.655 -1.054 RESID 115 (L): CA 53.782 53.782 53.328 0.454 RESID 115 (L): CB 46.134 46.134 44.094 2.040 RESID 115 (L): H 8.665 8.665 9.203 -0.538 RESID 116 (V): N 130.411 130.411 128.121 2.290 RESID 116 (V): HA 4.858 4.858 4.769 0.089 RESID 116 (V): C 174.565 174.565 175.233 -0.668 RESID 116 (V): CA 60.804 60.804 60.957 -0.153 RESID 116 (V): CB 33.915 33.915 33.760 0.156 RESID 116 (V): H 9.472 9.472 9.245 0.227 RESID 117 (D): N 127.896 127.896 126.659 1.237 RESID 117 (D): HA 4.392 4.392 4.734 -0.342 RESID 117 (D): C 176.567 176.567 176.160 0.407 RESID 117 (D): CA 52.600 52.600 51.880 0.720 RESID 117 (D): CB 40.584 40.584 41.060 -0.476 RESID 117 (D): H 9.429 9.429 8.790 0.639 RESID 118 (P): HA 4.194 4.194 4.330 -0.136 RESID 118 (P): C 177.534 177.534 178.673 -1.139 RESID 118 (P): CA 65.165 65.165 65.301 -0.136 RESID 118 (P): CB 32.813 32.813 31.782 1.031 RESID 119 (E): N 114.015 114.015 117.300 -3.285 RESID 119 (E): HA 4.339 4.339 4.145 0.194 RESID 119 (E): C 176.722 176.722 177.185 -0.463 RESID 119 (E): CA 55.639 55.639 57.777 -2.138 RESID 119 (E): CB 30.577 30.577 30.306 0.271 RESID 119 (E): H 7.733 7.733 9.031 -1.298 RESID 120 (G): N 108.218 108.218 105.613 2.605 RESID 120 (G): C 174.110 174.110 172.974 1.136 RESID 120 (G): CA 45.396 45.396 44.710 0.686 RESID 120 (G): H 8.588 8.588 8.083 0.505 RESID 121 (K): N 121.778 121.778 120.155 1.623 RESID 121 (K): HA 4.859 4.859 5.098 -0.239 RESID 121 (K): C 176.458 176.458 175.784 0.674 RESID 121 (K): CA 54.962 54.962 54.292 0.670 RESID 121 (K): CB 33.452 33.452 35.713 -2.261 RESID 121 (K): H 8.600 8.600 8.770 -0.170 RESID 122 (I): N 122.058 122.058 125.645 -3.587 RESID 122 (I): HA 4.272 4.272 4.475 -0.203 RESID 122 (I): C 177.084 177.084 176.817 0.267 RESID 122 (I): CA 62.819 62.819 62.510 0.309 RESID 122 (I): CB 38.648 38.648 37.122 1.526 RESID 122 (I): H 9.006 9.006 9.139 -0.133 RESID 123 (V): N 120.561 120.561 125.901 -5.340 RESID 123 (V): HA 4.755 4.755 4.309 0.446 RESID 123 (V): C 175.584 175.584 175.569 0.015 RESID 123 (V): CA 61.151 61.151 62.994 -1.843 RESID 123 (V): CB 33.401 33.401 32.229 1.172 RESID 123 (V): H 9.054 9.054 8.704 0.350 RESID 124 (A): N 121.102 121.102 122.220 -1.118 RESID 124 (A): HA 4.657 4.657 4.742 -0.085 RESID 124 (A): C 174.832 174.832 174.809 0.023 RESID 124 (A): CA 52.460 52.460 51.761 0.699 RESID 124 (A): CB 22.830 22.830 21.398 1.432 RESID 124 (A): H 7.793 7.793 7.477 0.316 RESID 125 (K): N 117.637 117.637 123.466 -5.829 RESID 125 (K): HA 5.033 5.033 4.693 0.340 RESID 125 (K): C 173.417 173.417 176.035 -2.618 RESID 125 (K): CA 55.141 55.141 55.707 -0.566 RESID 125 (K): CB 36.651 36.651 35.403 1.248 RESID 125 (K): H 8.872 8.872 8.500 0.372 RESID 126 (E): N 115.236 115.236 122.098 -6.862 RESID 126 (E): HA 3.998 3.998 4.064 -0.066 RESID 126 (E): C 175.998 175.998 175.868 0.130 RESID 126 (E): CA 56.962 56.962 57.365 -0.403 RESID 126 (E): CB 26.435 26.435 27.565 -1.130 RESID 126 (E): H 7.941 7.941 8.962 -1.021 RESID 127 (L): N 118.584 118.584 119.085 -0.501 RESID 127 (L): HA 4.382 4.382 4.353 0.029 RESID 127 (L): C 176.766 176.766 175.769 0.997 RESID 127 (L): CA 54.609 54.609 54.540 0.069 RESID 127 (L): CB 43.963 43.963 42.721 1.242 RESID 127 (L): H 7.300 7.300 7.247 0.053 RESID 128 (R): N 118.625 118.625 120.487 -1.862 RESID 128 (R): HA 4.475 4.475 4.535 -0.060 RESID 128 (R): C 177.113 177.113 176.427 0.686 RESID 128 (R): CA 53.390 53.390 54.562 -1.172 RESID 128 (R): CB 34.612 34.612 33.419 1.193 RESID 128 (R): H 7.929 7.929 8.137 -0.208 RESID 129 (G): N 114.010 114.010 114.996 -0.986 RESID 129 (G): C 175.931 175.931 174.546 1.385 RESID 129 (G): CA 45.461 45.461 46.183 -0.722 RESID 129 (G): H 10.649 10.649 9.334 1.315 RESID 130 (D): N 123.975 123.975 123.434 0.541 RESID 130 (D): HA 4.532 4.532 4.457 0.075 RESID 130 (D): C 177.507 177.507 177.207 0.300 RESID 130 (D): CA 57.372 57.372 55.422 1.950 RESID 130 (D): CB 40.903 40.903 40.608 0.295 RESID 130 (D): H 8.540 8.540 8.102 0.438 RESID 131 (D): N 116.806 116.806 120.730 -3.924 RESID 131 (D): HA 4.570 4.570 4.292 0.278 RESID 131 (D): C 179.038 179.038 178.467 0.571 RESID 131 (D): CA 56.983 56.983 57.617 -0.634 RESID 131 (D): CB 40.934 40.934 40.384 0.550 RESID 131 (D): H 7.907 7.907 7.759 0.148 RESID 132 (L): N 123.869 123.869 118.300 5.569 RESID 132 (L): HA 3.791 3.791 4.157 -0.366 RESID 132 (L): C 176.343 176.343 178.257 -1.914 RESID 132 (L): CA 59.784 59.784 58.545 1.239 RESID 132 (L): CB 41.768 41.768 40.925 0.843 RESID 132 (L): H 7.542 7.542 7.622 -0.080 RESID 133 (Y): N 120.042 120.042 120.113 -0.071 RESID 133 (Y): HA 3.996 3.996 4.054 -0.058 RESID 133 (Y): C 177.426 177.426 177.264 0.162 RESID 133 (Y): CA 62.133 62.133 62.343 -0.210 RESID 133 (Y): CB 38.576 38.576 38.652 -0.076 RESID 133 (Y): H 7.384 7.384 7.314 0.070 RESID 134 (N): N 114.936 114.936 117.239 -2.303 RESID 134 (N): HA 4.403 4.403 4.346 0.057 RESID 134 (N): C 178.703 178.703 177.866 0.837 RESID 134 (N): CA 55.809 55.809 56.898 -1.089 RESID 134 (N): CB 38.208 38.208 38.346 -0.138 RESID 134 (N): H 8.399 8.399 8.558 -0.159 RESID 135 (T): N 117.387 117.387 117.700 -0.313 RESID 135 (T): HA 3.920 3.920 3.640 0.280 RESID 135 (T): C 175.323 175.323 176.292 -0.969 RESID 135 (T): CA 67.402 67.402 66.337 1.065 RESID 135 (T): CB 68.111 68.111 68.749 -0.638 RESID 135 (T): H 8.265 8.265 7.986 0.279 RESID 136 (V): N 121.207 121.207 120.713 0.494 RESID 136 (V): HA 3.015 3.015 3.432 -0.417 RESID 136 (V): C 176.457 176.457 177.275 -0.818 RESID 136 (V): CA 68.272 68.272 65.689 2.583 RESID 136 (V): CB 30.941 30.941 30.284 0.657 RESID 136 (V): H 7.595 7.595 7.576 0.019 RESID 137 (E): N 118.266 118.266 120.228 -1.962 RESID 137 (E): HA 2.682 2.682 4.111 -1.429 RESID 137 (E): C 177.482 177.482 178.308 -0.826 RESID 137 (E): CA 59.930 59.930 59.924 0.006 RESID 137 (E): CB 29.782 29.782 29.128 0.654 RESID 137 (E): H 8.114 8.114 8.371 -0.257 RESID 138 (K): N 116.431 116.431 118.529 -2.098 RESID 138 (K): HA 3.768 3.768 4.167 -0.399 RESID 138 (K): C 179.193 179.193 178.354 0.839 RESID 138 (K): CA 59.040 59.040 58.433 0.607 RESID 138 (K): CB 32.158 32.158 31.876 0.282 RESID 138 (K): H 7.133 7.133 7.432 -0.299 RESID 139 (F): N 116.336 116.336 118.220 -1.884 RESID 139 (F): HA 4.010 4.010 4.291 -0.281 RESID 139 (F): C 177.855 177.855 177.291 0.564 RESID 139 (F): CA 62.384 62.384 59.933 2.451 RESID 139 (F): CB 39.352 39.352 38.972 0.380 RESID 139 (F): H 7.338 7.338 7.251 0.087 RESID 140 (V): N 116.491 116.491 115.797 0.694 RESID 140 (V): HA 3.524 3.524 3.594 -0.070 RESID 140 (V): C 177.747 177.747 177.934 -0.187 RESID 140 (V): CA 65.242 65.242 64.970 0.272 RESID 140 (V): CB 31.390 31.390 31.838 -0.448 RESID 140 (V): H 8.332 8.332 8.366 -0.034 RESID 141 (N): N 116.956 116.956 118.659 -1.703 RESID 141 (N): HA 4.826 4.826 4.699 0.127 RESID 141 (N): C 176.997 176.997 177.183 -0.186 RESID 141 (N): CA 53.677 53.677 55.007 -1.330 RESID 141 (N): CB 38.448 38.448 39.198 -0.750 RESID 141 (N): H 7.862 7.862 7.806 0.056 RESID 142 (G): N 107.938 107.938 107.844 0.094 RESID 142 (G): C 174.336 174.336 173.429 0.907 RESID 142 (G): CA 45.985 45.985 43.810 2.175 RESID 142 (G): H 7.466 7.466 8.548 -1.082 RESID 143 (A): N 123.441 123.441 124.091 -0.650 RESID 143 (A): HA 4.341 4.341 4.402 -0.061 RESID 143 (A): C 178.212 178.212 177.932 0.280 RESID 143 (A): CA 52.826 52.826 54.564 -1.738 RESID 143 (A): CB 19.244 19.244 19.300 -0.056 RESID 143 (A): H 7.950 7.950 7.341 0.609 RESID 144 (K): N 120.149 120.149 114.519 5.630 RESID 144 (K): HA 4.295 4.295 4.489 -0.194 RESID 144 (K): C 176.945 176.945 176.168 0.777 RESID 144 (K): CA 56.519 56.519 56.072 0.447 RESID 144 (K): CB 33.030 33.030 32.601 0.429 RESID 144 (K): H 8.187 8.187 8.240 -0.053 RESID 145 (E): N 120.992 120.992 119.961 1.031 RESID 145 (E): HA 4.295 4.295 4.305 -0.010 RESID 145 (E): C 177.116 177.116 176.157 0.959 RESID 145 (E): CA 56.903 56.903 55.919 0.984 RESID 145 (E): CB 30.242 30.242 30.496 -0.254 RESID 145 (E): H 8.363 8.363 7.887 0.476 RESID 146 (G): N 109.467 109.467 107.332 2.135 RESID 146 (G): C 174.108 174.108 175.135 -1.027 RESID 146 (G): CA 45.401 45.401 45.101 0.300 RESID 146 (G): H 8.371 8.371 8.397 -0.026 RESID 151 (H): HA 4.609 4.609 4.702 -0.093 RESID 151 (H): C 174.258 174.258 173.733 0.525 RESID 151 (H): CA 56.165 56.165 55.494 0.671 RESID 151 (H): CB 30.833 30.833 31.323 -0.490 N HA C CA CB H RESID 3 (L): ----- 0.197 1.133 -0.336 0.366 ----- RESID 4 (A): 1.055 -0.395 3.115 -0.315 -1.374 -0.119 RESID 5 (T): ----- -0.932 0.039 4.540 -2.819 ----- RESID 6 (G): 0.678 ----- -0.210 -0.636 ----- 0.284 RESID 7 (S): -2.280 0.039 -1.068 0.113 0.576 -0.238 RESID 8 (V): -2.399 -0.322 0.973 2.030 -0.555 0.150 RESID 9 (A): 0.730 -0.428 0.087 0.661 -0.769 -0.416 RESID 10 (P): ----- -0.007 -0.952 0.204 0.017 ----- RESID 11 (A): 0.507 -0.180 0.236 2.226 0.659 -0.043 RESID 12 (I): -6.435 0.245 -1.021 -0.064 5.081 -0.311 RESID 13 (T): -0.386 -0.257 -1.361 1.696 2.162 -0.068 RESID 14 (G): -2.866 ----- -2.733 1.510 ----- -0.637 RESID 15 (I): -3.385 0.382 0.028 -2.847 0.128 -0.933 RESID 16 (D): -0.860 0.842 2.127 -0.530 -0.599 0.421 RESID 17 (L): -2.358 -0.190 0.005 0.461 1.567 -0.810 RESID 18 (K): -0.236 0.206 -0.386 -2.119 -0.246 -0.369 RESID 19 (G): 1.332 ----- 0.728 0.960 ----- -0.211 RESID 20 (N): 0.004 -0.050 0.068 -0.455 -0.556 -0.149 RESID 21 (S): -1.514 0.200 0.396 0.390 0.297 -0.041 RESID 22 (V): 0.131 0.132 0.861 0.743 2.159 0.002 RESID 23 (S): 7.093 0.449 -1.546 -0.401 1.468 -0.154 RESID 24 (L): 2.262 -0.441 2.096 0.931 -0.098 -0.603 RESID 25 (N): -0.450 -0.186 -0.276 -0.602 0.399 -0.269 RESID 26 (D): 0.351 -0.161 0.261 0.409 -1.015 -0.104 RESID 27 (F): -0.276 -0.104 -1.745 -0.078 -0.059 0.041 RESID 28 (K): -0.374 0.365 0.291 0.261 -0.352 -0.683 RESID 29 (G): 6.958 ----- 0.579 -0.571 ----- 0.524 RESID 30 (K): 3.084 -0.006 1.620 0.801 -1.103 0.896 RESID 31 (Y): -2.838 -0.098 -0.204 1.334 2.462 -0.862 RESID 32 (V): -4.701 0.095 1.270 -1.431 2.747 0.060 RESID 33 (L): -1.464 0.298 -0.257 -0.408 1.311 -0.530 RESID 34 (V): -1.287 0.358 -0.472 -0.140 0.203 -0.004 RESID 35 (D): -5.657 0.338 -1.106 -2.920 -1.992 -0.407 RESID 36 (F): 2.444 0.433 -0.464 -0.119 -0.252 0.003 RESID 37 (W): -2.292 0.478 -1.271 0.714 -0.281 -0.004 RESID 38 (F): -3.528 -0.808 2.185 0.638 -1.666 -1.022 RESID 39 (A): 1.878 -0.343 2.746 3.606 2.646 0.946 RESID 40 (G): -6.754 ----- -0.868 -0.599 ----- 0.647 RESID 41 (C): 2.953 0.157 1.467 -0.906 -0.205 0.065 RESID 42 (S): ----- -0.066 ----- 0.581 0.117 ----- RESID 43 (W): 8.751 0.079 2.536 1.351 0.229 ----- RESID 44 (C): 8.575 -0.017 2.135 2.112 2.285 1.910 RESID 45 (R): 0.532 -0.315 3.026 0.439 -2.368 0.533 RESID 46 (K): 1.148 -0.062 -0.759 0.801 0.574 0.281 RESID 47 (E): -4.461 0.255 0.021 -2.071 0.648 -0.533 RESID 48 (T): -1.540 -0.189 -1.870 0.658 0.540 -0.235 RESID 49 (P): ----- 0.174 1.373 0.152 -0.008 ----- RESID 50 (Y): 0.948 -0.198 0.565 0.404 0.655 -0.068 RESID 51 (L): 2.078 -0.435 -0.539 1.056 1.146 -0.382 RESID 52 (L): -0.429 0.003 0.239 -0.145 1.114 0.253 RESID 53 (K): -0.274 0.112 0.730 -0.198 0.995 -0.095 RESID 54 (T): 0.219 -0.580 -1.413 0.643 -0.450 -0.415 RESID 55 (Y): -1.166 0.032 -0.693 0.400 0.677 0.385 RESID 56 (N): -2.784 -0.010 0.312 0.044 -0.139 0.341 RESID 57 (A): -1.715 0.026 1.864 0.041 0.300 -0.244 RESID 58 (F): -3.307 0.356 1.723 0.430 0.738 -0.387 RESID 59 (K): 0.608 0.511 0.333 1.633 -2.177 0.627 RESID 60 (D): -0.300 0.741 0.965 -1.728 1.773 -0.604 RESID 61 (K): 2.689 0.158 -0.001 -0.404 0.317 0.561 RESID 62 (G): ----- ----- 0.972 1.880 ----- ----- RESID 63 (F): 0.624 0.338 0.280 -0.775 -0.349 -0.375 RESID 64 (T): 1.174 -0.576 -1.762 0.251 -2.357 -0.833 RESID 65 (I): -7.092 0.229 -0.688 -0.948 0.410 -1.095 RESID 66 (Y): 2.639 0.019 -0.989 -0.155 1.480 -0.223 RESID 67 (G): -1.343 ----- -0.477 0.104 ----- -0.076 RESID 68 (V): -0.740 -0.041 -0.736 0.153 1.998 0.208 RESID 69 (S): -3.788 0.195 2.446 -1.808 -0.992 -0.737 RESID 70 (T): -4.919 -0.094 2.297 0.404 -1.395 -0.260 RESID 71 (D): 1.735 -0.476 -0.255 2.412 0.979 1.034 RESID 72 (R): 1.019 -0.219 1.467 1.503 0.659 -0.465 RESID 73 (R): -2.402 0.057 0.126 -0.770 -1.035 0.840 RESID 74 (E): 1.329 -0.134 0.527 -0.085 0.326 -0.032 RESID 75 (E): -1.956 -0.006 0.281 0.280 0.417 0.931 RESID 76 (D): -0.043 -0.109 -0.041 -1.063 -0.091 -1.562 RESID 77 (W): 0.249 -0.138 -1.862 -0.754 -0.681 -0.763 RESID 78 (K): -2.929 -0.274 0.292 0.918 0.885 -0.022 RESID 79 (K): -0.987 -0.051 -0.397 0.303 0.003 -0.409 RESID 80 (A): -1.680 -0.281 -1.080 0.204 0.319 -0.683 RESID 81 (I): -0.651 -0.134 -0.100 0.187 0.581 -0.337 RESID 82 (E): -2.689 0.143 1.342 -0.180 0.200 -0.248 RESID 83 (E): 0.322 -0.113 0.460 0.400 -0.031 0.350 RESID 84 (D): 3.114 -0.230 -0.251 0.709 -1.119 0.535 RESID 85 (K): 1.445 -0.278 2.135 -0.400 -0.282 0.233 RESID 86 (S): -1.380 -0.383 2.563 -3.850 -1.435 0.276 RESID 87 (Y): -5.537 -0.011 2.580 0.100 -1.012 -0.827 RESID 88 (W): -1.817 0.028 1.217 0.719 -4.278 -0.629 RESID 89 (N): -2.915 0.312 -1.043 1.830 1.323 -0.708 RESID 90 (Q): 1.938 0.087 1.180 0.350 -0.420 -0.308 RESID 91 (V): -3.902 0.359 1.381 -0.130 1.126 0.375 RESID 92 (L): 3.442 -0.457 1.907 0.736 -0.596 0.556 RESID 93 (L): -1.777 0.135 0.673 -0.900 1.576 -0.465 RESID 94 (Q): 0.962 -0.021 1.184 0.212 -0.347 1.043 RESID 95 (K): 2.660 0.093 0.006 -0.270 0.221 0.013 RESID 96 (D): -0.675 0.044 -1.500 -0.194 -0.132 0.204 RESID 97 (D): -1.426 0.523 -1.286 -1.666 1.676 -0.153 RESID 98 (V): -0.788 -0.171 -1.176 0.911 0.825 -1.314 RESID 99 (K): -2.077 0.037 0.271 0.306 -0.082 0.851 RESID 100 (D): -2.075 0.022 0.473 -0.398 0.053 0.373 RESID 101 (V): 1.111 0.104 0.277 0.525 0.302 -0.099 RESID 102 (L): -0.478 -0.033 1.393 0.902 -0.987 0.516 RESID 103 (E): -2.597 0.246 1.710 0.212 0.400 0.397 RESID 104 (S): 1.479 0.137 -1.289 0.255 0.164 0.418 RESID 105 (Y): -3.361 -0.044 -0.468 0.362 2.242 0.107 RESID 106 (C): 1.594 -0.147 0.295 -0.278 0.257 -0.481 RESID 107 (I): -2.238 -0.423 1.455 2.979 3.155 -0.223 RESID 108 (V): -1.883 0.178 -0.065 -0.258 0.427 0.913 RESID 109 (G): 3.559 ----- -2.073 -0.284 ----- 0.351 RESID 110 (F): -3.859 -0.482 -0.641 -0.071 1.270 -0.361 RESID 111 (P): ----- 0.391 0.193 0.168 2.044 ----- RESID 112 (H): 7.577 0.073 0.173 0.492 -1.196 0.375 RESID 113 (I): 4.133 0.441 1.781 0.732 -3.184 -0.047 RESID 114 (I): -1.245 -0.202 -0.326 -0.190 0.188 -0.397 RESID 115 (L): -3.795 0.215 -1.054 0.454 2.040 -0.538 RESID 116 (V): 2.290 0.089 -0.668 -0.153 0.156 0.227 RESID 117 (D): 1.237 -0.342 0.407 0.720 -0.476 0.639 RESID 118 (P): ----- -0.136 -1.139 -0.136 1.031 ----- RESID 119 (E): -3.285 0.194 -0.463 -2.138 0.271 -1.298 RESID 120 (G): 2.605 ----- 1.136 0.686 ----- 0.505 RESID 121 (K): 1.623 -0.239 0.674 0.670 -2.261 -0.170 RESID 122 (I): -3.587 -0.203 0.267 0.309 1.526 -0.133 RESID 123 (V): -5.340 0.446 0.015 -1.843 1.172 0.350 RESID 124 (A): -1.118 -0.085 0.023 0.699 1.432 0.316 RESID 125 (K): -5.829 0.340 -2.618 -0.566 1.248 0.372 RESID 126 (E): -6.862 -0.066 0.130 -0.403 -1.130 -1.021 RESID 127 (L): -0.501 0.029 0.997 0.069 1.242 0.053 RESID 128 (R): -1.862 -0.060 0.686 -1.172 1.193 -0.208 RESID 129 (G): -0.986 ----- 1.385 -0.722 ----- 1.315 RESID 130 (D): 0.541 0.075 0.300 1.950 0.295 0.438 RESID 131 (D): -3.924 0.278 0.571 -0.634 0.550 0.148 RESID 132 (L): 5.569 -0.366 -1.914 1.239 0.843 -0.080 RESID 133 (Y): -0.071 -0.058 0.162 -0.210 -0.076 0.070 RESID 134 (N): -2.303 0.057 0.837 -1.089 -0.138 -0.159 RESID 135 (T): -0.313 0.280 -0.969 1.065 -0.638 0.279 RESID 136 (V): 0.494 -0.417 -0.818 2.583 0.657 0.019 RESID 137 (E): -1.962 -1.429 -0.826 0.006 0.654 -0.257 RESID 138 (K): -2.098 -0.399 0.839 0.607 0.282 -0.299 RESID 139 (F): -1.884 -0.281 0.564 2.451 0.380 0.087 RESID 140 (V): 0.694 -0.070 -0.187 0.272 -0.448 -0.034 RESID 141 (N): -1.703 0.127 -0.186 -1.330 -0.750 0.056 RESID 142 (G): 0.094 ----- 0.907 2.175 ----- -1.082 RESID 143 (A): -0.650 -0.061 0.280 -1.738 -0.056 0.609 RESID 144 (K): 5.630 -0.194 0.777 0.447 0.429 -0.053 RESID 145 (E): 1.031 -0.010 0.959 0.984 -0.254 0.476 RESID 146 (G): 2.135 ----- -1.027 0.300 ----- -0.026 RESID 151 (H): ----- -0.093 0.525 0.671 -0.490 ----- DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 136 Average Difference: 0.475 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 158 Average Difference: 0.015 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.200 ppm Count: 144 Average Difference: -0.224 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 146 Average Difference: -0.186 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 134 Average Difference: -0.225 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 135 Average Difference: 0.042 +/- 0.553 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.617 -0.625 RESID 2 (S): CA 57.555 57.555 58.763 -1.208 RESID 2 (S): CB 64.977 64.977 64.945 0.032 RESID 3 (L): HA 4.439 4.439 4.650 -0.211 RESID 3 (L): C 176.631 176.631 175.425 1.206 RESID 3 (L): CA 54.564 54.564 54.127 0.437 RESID 3 (L): CB 42.724 42.724 43.295 -0.571 RESID 4 (A): N 125.483 125.483 125.967 -0.484 RESID 4 (A): HA 4.379 4.379 4.552 -0.173 RESID 4 (A): C 179.642 179.642 176.299 3.343 RESID 4 (A): CA 51.735 51.735 52.339 -0.604 RESID 4 (A): CB 19.752 19.752 20.076 -0.324 RESID 4 (A): H 8.483 8.483 8.140 0.343 RESID 5 (T): HA 3.845 3.845 4.874 -1.029 RESID 5 (T): C 175.487 175.487 175.033 0.454 RESID 5 (T): CA 64.531 64.531 60.507 4.024 RESID 5 (T): CB 68.108 68.108 70.871 -2.763 RESID 6 (G): N 114.298 114.298 114.731 -0.433 RESID 6 (G): C 174.324 174.324 174.355 -0.031 RESID 6 (G): CA 44.835 44.835 45.354 -0.519 RESID 6 (G): H 9.511 9.511 8.940 0.571 RESID 7 (S): N 115.270 115.270 116.684 -1.414 RESID 7 (S): HA 4.500 4.500 4.417 0.083 RESID 7 (S): C 173.315 173.315 174.455 -1.140 RESID 7 (S): CA 58.915 58.915 57.735 1.180 RESID 7 (S): CB 64.308 64.308 63.871 0.437 RESID 7 (S): H 7.736 7.736 7.775 -0.039 RESID 8 (V): N 123.708 123.708 125.071 -1.363 RESID 8 (V): HA 3.832 3.832 4.001 -0.169 RESID 8 (V): C 176.673 176.673 175.461 1.212 RESID 8 (V): CA 63.673 63.673 61.951 1.722 RESID 8 (V): CB 32.222 32.222 32.542 -0.320 RESID 8 (V): H 8.632 8.632 8.457 0.175 RESID 9 (A): N 133.040 133.040 131.617 1.423 RESID 9 (A): HA 4.263 4.263 4.738 -0.475 RESID 9 (A): C 175.404 175.404 174.932 0.472 RESID 9 (A): CA 50.955 50.955 49.542 1.413 RESID 9 (A): CB 18.030 18.030 19.207 -1.177 RESID 9 (A): H 8.448 8.448 8.890 -0.442 RESID 10 (P): HA 4.331 4.331 4.492 -0.161 RESID 10 (P): C 175.071 175.071 176.155 -1.084 RESID 10 (P): CA 62.641 62.641 62.559 0.082 RESID 10 (P): CB 32.324 32.324 32.366 -0.042 RESID 11 (A): N 124.172 124.172 124.025 0.147 RESID 11 (A): HA 4.244 4.244 4.468 -0.224 RESID 11 (A): C 177.688 177.688 177.668 0.020 RESID 11 (A): CA 53.621 53.621 52.132 1.489 RESID 11 (A): CB 19.327 19.327 20.007 -0.680 RESID 11 (A): H 8.221 8.221 8.266 -0.045 RESID 12 (I): N 117.815 117.815 122.361 -4.546 RESID 12 (I): HA 4.328 4.328 4.139 0.189 RESID 12 (I): C 175.013 175.013 175.631 -0.618 RESID 12 (I): CA 62.166 62.166 60.649 1.517 RESID 12 (I): CB 44.290 44.290 39.214 5.076 RESID 12 (I): H 7.693 7.693 8.518 -0.825 RESID 13 (T): N 121.186 121.186 122.587 -1.401 RESID 13 (T): HA 4.840 4.840 5.035 -0.195 RESID 13 (T): C 172.625 172.625 173.695 -1.070 RESID 13 (T): CA 62.297 62.297 61.366 0.931 RESID 13 (T): CB 71.585 71.585 69.652 1.933 RESID 13 (T): H 8.363 8.363 9.012 -0.649 RESID 14 (G): N 110.785 110.785 112.362 -1.577 RESID 14 (G): C 170.040 170.040 171.844 -1.804 RESID 14 (G): CA 44.390 44.390 43.911 0.479 RESID 14 (G): H 7.993 7.993 9.250 -1.257 RESID 15 (I): N 119.088 119.088 122.809 -3.721 RESID 15 (I): HA 5.125 5.125 4.879 0.246 RESID 15 (I): C 176.359 176.359 176.308 0.051 RESID 15 (I): CA 58.614 58.614 61.149 -2.535 RESID 15 (I): CB 38.639 38.639 38.472 0.167 RESID 15 (I): H 7.973 7.973 8.795 -0.822 RESID 16 (D): N 126.633 126.633 127.562 -0.929 RESID 16 (D): HA 5.849 5.849 5.403 0.446 RESID 16 (D): C 179.190 179.190 177.440 1.750 RESID 16 (D): CA 52.880 52.880 53.484 -0.604 RESID 16 (D): CB 42.275 42.275 42.758 -0.483 RESID 16 (D): H 9.335 9.335 8.953 0.382 RESID 17 (L): N 116.648 116.648 118.069 -1.421 RESID 17 (L): HA 4.174 4.174 3.909 0.265 RESID 17 (L): C 178.432 178.432 178.804 -0.372 RESID 17 (L): CA 57.981 57.981 57.305 0.676 RESID 17 (L): CB 42.986 42.986 41.786 1.200 RESID 17 (L): H 8.071 8.071 8.571 -0.500 RESID 18 (K): N 117.401 117.401 116.219 1.182 RESID 18 (K): HA 4.509 4.509 4.161 0.348 RESID 18 (K): C 176.793 176.793 177.477 -0.684 RESID 18 (K): CA 55.435 55.435 57.298 -1.863 RESID 18 (K): CB 33.063 33.063 33.137 -0.074 RESID 18 (K): H 8.207 8.207 8.752 -0.545 RESID 19 (G): N 108.061 108.061 106.796 1.265 RESID 19 (G): C 174.649 174.649 174.040 0.609 RESID 19 (G): CA 45.597 45.597 44.672 0.925 RESID 19 (G): H 8.099 8.099 8.218 -0.119 RESID 20 (N): N 121.012 121.012 119.857 1.155 RESID 20 (N): HA 4.905 4.905 5.076 -0.171 RESID 20 (N): C 174.827 174.827 174.647 0.180 RESID 20 (N): CA 52.467 52.467 52.393 0.074 RESID 20 (N): CB 39.676 39.676 41.596 -1.920 RESID 20 (N): H 8.945 8.945 9.212 -0.267 RESID 21 (S): N 117.285 117.285 117.893 -0.608 RESID 21 (S): HA 5.000 5.000 4.660 0.340 RESID 21 (S): C 174.911 174.911 174.322 0.589 RESID 21 (S): CA 58.730 58.730 58.617 0.113 RESID 21 (S): CB 63.162 63.162 62.849 0.313 RESID 21 (S): H 8.740 8.740 8.619 0.121 RESID 22 (V): N 128.665 128.665 126.943 1.722 RESID 22 (V): HA 4.380 4.380 4.364 0.016 RESID 22 (V): C 176.276 176.276 175.314 0.962 RESID 22 (V): CA 62.953 62.953 61.242 1.712 RESID 22 (V): CB 35.582 35.582 34.014 1.569 RESID 22 (V): H 9.125 9.125 9.097 0.028 RESID 23 (S): N 127.457 127.457 119.378 8.079 RESID 23 (S): HA 5.878 5.878 5.635 0.243 RESID 23 (S): C 174.436 174.436 175.766 -1.330 RESID 23 (S): CA 57.101 57.101 56.414 0.687 RESID 23 (S): CB 66.078 66.078 66.219 -0.141 RESID 23 (S): H 8.971 8.971 8.499 0.472 RESID 24 (L): N 126.734 126.734 123.704 3.030 RESID 24 (L): HA 3.467 3.467 4.357 -0.890 RESID 24 (L): C 179.852 179.852 177.895 1.957 RESID 24 (L): CA 58.203 58.203 56.120 2.083 RESID 24 (L): CB 41.978 41.978 42.100 -0.122 RESID 24 (L): H 8.450 8.450 8.484 -0.034 RESID 25 (N): N 115.642 115.642 117.699 -2.057 RESID 25 (N): HA 4.242 4.242 4.475 -0.233 RESID 25 (N): C 176.246 176.246 176.967 -0.721 RESID 25 (N): CA 55.370 55.370 55.831 -0.461 RESID 25 (N): CB 38.771 38.771 37.812 0.959 RESID 25 (N): H 8.505 8.505 8.498 0.007 RESID 26 (D): N 119.722 119.722 120.619 -0.897 RESID 26 (D): HA 4.205 4.205 4.321 -0.116 RESID 26 (D): C 176.708 176.708 176.727 -0.019 RESID 26 (D): CA 56.525 56.525 56.368 0.157 RESID 26 (D): CB 39.280 39.280 40.357 -1.077 RESID 26 (D): H 7.731 7.731 7.879 -0.148 RESID 27 (F): N 116.827 116.827 116.272 0.555 RESID 27 (F): HA 4.480 4.480 4.453 0.027 RESID 27 (F): C 174.227 174.227 175.645 -1.418 RESID 27 (F): CA 57.071 57.071 57.731 -0.660 RESID 27 (F): CB 39.719 39.719 38.914 0.805 RESID 27 (F): H 7.390 7.390 7.381 0.009 RESID 28 (K): N 120.357 120.357 121.533 -1.176 RESID 28 (K): HA 4.387 4.387 4.414 -0.027 RESID 28 (K): C 177.845 177.845 176.501 1.344 RESID 28 (K): CA 58.002 58.002 56.690 1.312 RESID 28 (K): CB 32.544 32.544 30.874 1.670 RESID 28 (K): H 6.883 6.883 7.158 -0.275 RESID 29 (G): N 112.653 112.653 110.965 1.688 RESID 29 (G): C 173.799 173.799 173.737 0.062 RESID 29 (G): CA 44.988 44.988 44.711 0.277 RESID 29 (G): H 8.930 8.930 8.054 0.876 RESID 30 (K): N 120.516 120.516 119.723 0.793 RESID 30 (K): HA 4.635 4.635 4.864 -0.229 RESID 30 (K): C 176.505 176.505 175.005 1.500 RESID 30 (K): CA 55.180 55.180 54.537 0.643 RESID 30 (K): CB 34.857 34.857 35.659 -0.802 RESID 30 (K): H 8.098 8.098 7.413 0.685 RESID 31 (Y): N 117.383 117.383 119.341 -1.958 RESID 31 (Y): HA 4.654 4.654 4.503 0.151 RESID 31 (Y): C 175.551 175.551 175.314 0.237 RESID 31 (Y): CA 60.165 60.165 58.829 1.336 RESID 31 (Y): CB 41.193 41.193 38.931 2.262 RESID 31 (Y): H 8.263 8.263 9.091 -0.828 RESID 32 (V): N 120.900 120.900 124.267 -3.367 RESID 32 (V): HA 4.439 4.439 4.550 -0.111 RESID 32 (V): C 175.975 175.975 174.647 1.328 RESID 32 (V): CA 59.706 59.706 61.134 -1.428 RESID 32 (V): CB 35.507 35.507 32.989 2.518 RESID 32 (V): H 9.244 9.244 9.183 0.061 RESID 33 (L): N 130.058 130.058 130.126 -0.068 RESID 33 (L): HA 5.173 5.173 5.086 0.087 RESID 33 (L): C 174.693 174.693 175.172 -0.479 RESID 33 (L): CA 53.348 53.348 52.986 0.362 RESID 33 (L): CB 44.321 44.321 42.592 1.729 RESID 33 (L): H 8.161 8.161 8.491 -0.330 RESID 34 (V): N 129.232 129.232 128.667 0.565 RESID 34 (V): HA 4.982 4.982 4.616 0.366 RESID 34 (V): C 174.285 174.285 174.469 -0.184 RESID 34 (V): CA 61.506 61.506 61.762 -0.256 RESID 34 (V): CB 32.378 32.378 32.935 -0.557 RESID 34 (V): H 9.296 9.296 9.065 0.231 RESID 35 (D): N 123.675 123.675 127.185 -3.510 RESID 35 (D): HA 5.349 5.349 5.487 -0.138 RESID 35 (D): C 174.258 174.258 174.492 -0.234 RESID 35 (D): CA 51.054 51.054 51.218 -0.164 RESID 35 (D): CB 40.462 40.462 45.074 -4.612 RESID 35 (D): H 8.015 8.015 8.683 -0.668 RESID 36 (F): N 126.959 126.959 122.784 4.175 RESID 36 (F): HA 5.935 5.935 5.715 0.220 RESID 36 (F): C 175.432 175.432 175.126 0.306 RESID 36 (F): CA 58.095 58.095 56.332 1.763 RESID 36 (F): CB 40.030 40.030 41.532 -1.502 RESID 36 (F): H 9.171 9.171 8.189 0.982 RESID 37 (W): N 120.839 120.839 121.635 -0.796 RESID 37 (W): HA 5.757 5.757 5.590 0.167 RESID 37 (W): C 172.412 172.412 173.755 -1.343 RESID 37 (W): CA 55.909 55.909 55.898 0.011 RESID 37 (W): CB 32.680 32.680 33.423 -0.743 RESID 37 (W): H 9.280 9.280 8.941 0.339 RESID 38 (F): N 109.215 109.215 114.512 -5.297 RESID 38 (F): HA 3.933 3.933 4.943 -1.010 RESID 38 (F): C 176.141 176.141 174.891 1.250 RESID 38 (F): CA 57.011 57.011 56.256 0.755 RESID 38 (F): CB 39.619 39.619 40.656 -1.037 RESID 38 (F): H 7.062 7.062 8.633 -1.571 RESID 39 (A): N 125.193 125.193 123.028 2.165 RESID 39 (A): HA 4.065 4.065 4.264 -0.199 RESID 39 (A): C 179.349 179.349 178.232 1.117 RESID 39 (A): CA 56.064 56.064 54.743 1.321 RESID 39 (A): CB 19.897 19.897 18.938 0.959 RESID 39 (A): H 10.355 10.355 9.501 0.854 RESID 40 (G): N 103.437 103.437 104.377 -0.940 RESID 40 (G): C 172.732 172.732 174.071 -1.339 RESID 40 (G): CA 44.936 44.936 45.062 -0.126 RESID 40 (G): H 8.583 8.583 7.452 1.131 RESID 41 (C): N 124.859 124.859 119.333 5.526 RESID 41 (C): HA 4.404 4.404 4.592 -0.188 RESID 41 (C): C 176.620 176.620 175.390 1.230 RESID 41 (C): CA 58.375 58.375 57.727 0.648 RESID 41 (C): CB 28.376 28.376 28.601 -0.225 RESID 41 (C): H 6.946 6.946 6.891 0.055 RESID 42 (S): HA 4.040 4.040 4.266 -0.226 RESID 42 (S): CA 61.552 61.552 59.735 1.817 RESID 42 (S): CB 62.675 62.675 62.545 0.130 RESID 43 (W): N 129.748 129.748 119.591 10.157 RESID 43 (W): HA 4.549 4.549 4.747 -0.198 RESID 43 (W): C 180.400 180.400 177.734 2.666 RESID 43 (W): CA 60.249 60.249 57.835 2.414 RESID 43 (W): CB 29.592 29.592 29.874 -0.282 RESID 44 (C): N 124.462 124.462 116.240 8.222 RESID 44 (C): HA 4.251 4.251 4.526 -0.275 RESID 44 (C): C 178.643 178.643 177.030 1.613 RESID 44 (C): CA 64.849 64.849 60.851 3.998 RESID 44 (C): CB 29.422 29.422 27.578 1.844 RESID 44 (C): H 9.591 9.591 7.821 1.770 RESID 45 (R): N 117.248 117.248 119.095 -1.847 RESID 45 (R): HA 4.176 4.176 4.375 -0.199 RESID 45 (R): C 180.302 180.302 177.000 3.302 RESID 45 (R): CA 56.943 56.943 55.880 1.063 RESID 45 (R): CB 27.631 27.631 28.887 -1.256 RESID 45 (R): H 7.955 7.955 8.168 -0.213 RESID 46 (K): N 120.318 120.318 118.806 1.512 RESID 46 (K): HA 4.272 4.272 4.302 -0.030 RESID 46 (K): C 177.755 177.755 177.232 0.523 RESID 46 (K): CA 58.769 58.769 57.952 0.817 RESID 46 (K): CB 33.157 33.157 32.822 0.336 RESID 46 (K): H 8.129 8.129 7.685 0.444 RESID 47 (E): N 114.278 114.278 117.556 -3.278 RESID 47 (E): HA 4.891 4.891 4.825 0.066 RESID 47 (E): C 178.701 178.701 177.901 0.800 RESID 47 (E): CA 56.554 56.554 57.462 -0.908 RESID 47 (E): CB 29.766 29.766 30.099 -0.333 RESID 47 (E): H 7.386 7.386 7.571 -0.185 RESID 48 (T): N 115.665 115.665 117.211 -1.546 RESID 48 (T): HA 4.048 4.048 4.278 -0.230 RESID 48 (T): C 172.392 172.392 174.602 -2.210 RESID 48 (T): CA 69.426 69.426 68.943 0.483 RESID 48 (T): CB 66.906 66.906 66.608 0.298 RESID 48 (T): H 7.810 7.810 7.646 0.164 RESID 49 (P): HA 4.289 4.289 4.191 0.098 RESID 49 (P): C 179.828 179.828 178.671 1.157 RESID 49 (P): CA 66.599 66.599 66.166 0.433 RESID 49 (P): CB 31.034 31.034 30.781 0.253 RESID 50 (Y): N 116.950 116.950 117.192 -0.242 RESID 50 (Y): HA 4.138 4.138 4.365 -0.227 RESID 50 (Y): C 179.488 179.488 178.808 0.680 RESID 50 (Y): CA 61.135 61.135 61.007 0.128 RESID 50 (Y): CB 38.301 38.301 37.654 0.647 RESID 50 (Y): H 7.071 7.071 7.103 -0.032 RESID 51 (L): N 123.989 123.989 119.859 4.130 RESID 51 (L): HA 3.670 3.670 3.813 -0.143 RESID 51 (L): C 178.072 178.072 178.932 -0.860 RESID 51 (L): CA 58.676 58.676 57.722 0.954 RESID 51 (L): CB 42.617 42.617 41.233 1.384 RESID 51 (L): H 8.243 8.243 8.501 -0.258 RESID 52 (L): N 119.857 119.857 120.619 -0.762 RESID 52 (L): HA 4.327 4.327 4.172 0.155 RESID 52 (L): C 178.704 178.704 178.325 0.379 RESID 52 (L): CA 58.575 58.575 58.585 -0.010 RESID 52 (L): CB 42.738 42.738 41.778 0.960 RESID 52 (L): H 9.085 9.085 8.721 0.364 RESID 53 (K): N 118.658 118.658 118.744 -0.086 RESID 53 (K): HA 4.109 4.109 3.997 0.112 RESID 53 (K): C 179.786 179.786 179.034 0.752 RESID 53 (K): CA 59.721 59.721 59.971 -0.250 RESID 53 (K): CB 33.159 33.159 32.345 0.814 RESID 53 (K): H 7.807 7.807 8.162 -0.355 RESID 54 (T): N 116.869 116.869 116.797 0.072 RESID 54 (T): HA 3.965 3.965 4.534 -0.569 RESID 54 (T): C 175.328 175.328 176.755 -1.427 RESID 54 (T): CA 67.683 67.683 67.266 0.417 RESID 54 (T): CB 68.452 68.452 69.114 -0.662 RESID 54 (T): H 7.771 7.771 8.039 -0.268 RESID 55 (Y): N 122.202 122.202 122.233 -0.031 RESID 55 (Y): HA 4.272 4.272 4.304 -0.032 RESID 55 (Y): C 176.809 176.809 177.558 -0.749 RESID 55 (Y): CA 62.737 62.737 61.853 0.883 RESID 55 (Y): CB 39.280 39.280 38.642 0.638 RESID 55 (Y): H 9.145 9.145 8.756 0.389 RESID 56 (N): N 113.858 113.858 117.663 -3.805 RESID 56 (N): HA 4.263 4.263 4.464 -0.201 RESID 56 (N): C 177.427 177.427 176.773 0.654 RESID 56 (N): CA 55.930 55.930 55.696 0.234 RESID 56 (N): CB 37.954 37.954 38.515 -0.561 RESID 56 (N): H 8.850 8.850 8.225 0.625 RESID 57 (A): N 118.829 118.829 119.893 -1.064 RESID 57 (A): HA 4.064 4.064 4.243 -0.179 RESID 57 (A): C 180.445 180.445 178.533 1.912 RESID 57 (A): CA 54.351 54.351 53.906 0.446 RESID 57 (A): CB 19.194 19.194 19.092 0.102 RESID 57 (A): H 7.436 7.436 7.563 -0.127 RESID 58 (F): N 112.082 112.082 116.380 -4.298 RESID 58 (F): HA 4.921 4.921 4.512 0.409 RESID 58 (F): C 176.999 176.999 177.475 -0.476 RESID 58 (F): CA 58.067 58.067 59.067 -1.000 RESID 58 (F): CB 40.490 40.490 39.929 0.561 RESID 58 (F): H 7.480 7.480 8.155 -0.675 RESID 59 (K): N 120.666 120.666 121.122 -0.456 RESID 59 (K): HA 4.803 4.803 4.236 0.567 RESID 59 (K): C 177.157 177.157 177.304 -0.147 RESID 59 (K): CA 59.081 59.081 59.084 -0.003 RESID 59 (K): CB 30.568 30.568 31.711 -1.143 RESID 59 (K): H 8.411 8.411 7.725 0.686 RESID 60 (D): N 118.908 118.908 118.620 0.288 RESID 60 (D): HA 5.125 5.125 4.680 0.445 RESID 60 (D): C 176.889 176.889 176.567 0.322 RESID 60 (D): CA 54.649 54.649 55.582 -0.933 RESID 60 (D): CB 40.712 40.712 40.259 0.453 RESID 60 (D): H 8.574 8.574 8.488 0.086 RESID 61 (K): N 121.021 121.021 119.176 1.845 RESID 61 (K): HA 4.714 4.714 4.629 0.085 RESID 61 (K): C 175.968 175.968 176.475 -0.507 RESID 61 (K): CA 55.137 55.137 55.556 -0.419 RESID 61 (K): CB 33.078 33.078 32.388 0.690 RESID 61 (K): H 8.278 8.278 7.774 0.504 RESID 62 (G): C 173.837 173.837 173.645 0.192 RESID 62 (G): CA 47.050 47.050 45.683 1.367 RESID 63 (F): N 120.476 120.476 120.307 0.169 RESID 63 (F): HA 6.033 6.033 5.770 0.263 RESID 63 (F): C 173.613 173.613 173.282 0.331 RESID 63 (F): CA 55.850 55.850 56.363 -0.513 RESID 63 (F): CB 42.675 42.675 43.166 -0.492 RESID 63 (F): H 7.413 7.413 7.709 -0.296 RESID 64 (T): N 119.903 119.903 119.037 0.866 RESID 64 (T): HA 4.097 4.097 4.994 -0.897 RESID 64 (T): C 170.397 170.397 172.443 -2.046 RESID 64 (T): CA 60.261 60.261 60.031 0.230 RESID 64 (T): CB 69.507 69.507 71.647 -2.140 RESID 64 (T): H 7.665 7.665 8.527 -0.862 RESID 65 (I): N 117.277 117.277 128.602 -11.325 RESID 65 (I): HA 4.476 4.476 4.192 0.284 RESID 65 (I): C 173.056 173.056 175.115 -2.059 RESID 65 (I): CA 59.708 59.708 61.325 -1.617 RESID 65 (I): CB 39.845 39.845 38.119 1.726 RESID 65 (I): H 7.321 7.321 9.099 -1.778 RESID 66 (Y): N 131.968 131.968 131.076 0.892 RESID 66 (Y): HA 5.247 5.247 5.165 0.082 RESID 66 (Y): C 174.074 174.074 174.935 -0.861 RESID 66 (Y): CA 54.965 54.965 55.120 -0.155 RESID 66 (Y): CB 41.117 41.117 38.523 2.594 RESID 66 (Y): H 9.038 9.038 9.168 -0.130 RESID 67 (G): N 114.364 114.364 115.696 -1.332 RESID 67 (G): C 172.461 172.461 172.666 -0.205 RESID 67 (G): CA 45.000 45.000 44.563 0.437 RESID 67 (G): H 9.188 9.188 8.979 0.209 RESID 68 (V): N 126.938 126.938 126.808 0.130 RESID 68 (V): HA 4.136 4.136 4.504 -0.368 RESID 68 (V): C 173.822 173.822 174.292 -0.470 RESID 68 (V): CA 61.498 61.498 60.462 1.036 RESID 68 (V): CB 33.558 33.558 31.980 1.578 RESID 68 (V): H 9.309 9.309 8.926 0.383 RESID 69 (S): N 118.813 118.813 120.862 -2.049 RESID 69 (S): HA 5.527 5.527 5.001 0.526 RESID 69 (S): C 175.753 175.753 172.448 3.305 RESID 69 (S): CA 54.407 54.407 55.848 -1.441 RESID 69 (S): CB 63.630 63.630 65.215 -1.585 RESID 69 (S): H 8.124 8.124 8.786 -0.662 RESID 70 (T): N 113.861 113.861 119.409 -5.548 RESID 70 (T): HA 4.381 4.381 4.291 0.090 RESID 70 (T): C 175.001 175.001 173.114 1.887 RESID 70 (T): CA 60.259 60.259 60.094 0.165 RESID 70 (T): CB 67.291 67.291 68.798 -1.507 RESID 70 (T): H 7.656 7.656 7.989 -0.333 RESID 71 (D): N 125.133 125.133 122.142 2.991 RESID 71 (D): HA 4.070 4.070 4.607 -0.537 RESID 71 (D): C 175.685 175.685 177.535 -1.850 RESID 71 (D): CA 57.612 57.612 54.909 2.703 RESID 71 (D): CB 42.369 42.369 42.538 -0.169 RESID 71 (D): H 8.931 8.931 7.753 1.178 RESID 72 (R): N 118.814 118.814 117.718 1.096 RESID 72 (R): HA 4.195 4.195 4.145 0.050 RESID 72 (R): C 177.300 177.300 176.524 0.776 RESID 72 (R): CA 56.809 56.809 57.610 -0.801 RESID 72 (R): CB 31.111 31.111 30.674 0.437 RESID 72 (R): H 8.057 8.057 8.562 -0.505 RESID 73 (R): N 118.174 118.174 120.142 -1.968 RESID 73 (R): HA 4.754 4.754 4.529 0.225 RESID 73 (R): C 176.503 176.503 175.852 0.651 RESID 73 (R): CA 54.536 54.536 55.419 -0.883 RESID 73 (R): CB 31.028 31.028 32.661 -1.633 RESID 73 (R): H 8.639 8.639 7.528 1.111 RESID 74 (E): N 127.609 127.609 127.760 -0.151 RESID 74 (E): HA 4.079 4.079 3.999 0.080 RESID 74 (E): C 178.107 178.107 177.779 0.328 RESID 74 (E): CA 59.785 59.785 60.760 -0.975 RESID 74 (E): CB 30.098 30.098 29.906 0.192 RESID 74 (E): H 9.129 9.129 9.132 -0.003 RESID 75 (E): N 117.874 117.874 118.106 -0.232 RESID 75 (E): HA 4.100 4.100 4.148 -0.048 RESID 75 (E): C 178.993 178.993 178.468 0.525 RESID 75 (E): CA 60.127 60.127 59.654 0.473 RESID 75 (E): CB 29.291 29.291 28.891 0.400 RESID 75 (E): H 9.745 9.745 8.818 0.927 RESID 76 (D): N 119.182 119.182 120.610 -1.428 RESID 76 (D): HA 4.366 4.366 4.476 -0.110 RESID 76 (D): C 178.107 178.107 178.249 -0.142 RESID 76 (D): CA 56.973 56.973 56.740 0.233 RESID 76 (D): CB 40.520 40.520 39.990 0.530 RESID 76 (D): H 7.004 7.004 8.491 -1.487 RESID 77 (W): N 123.008 123.008 123.642 -0.634 RESID 77 (W): HA 4.149 4.149 4.319 -0.170 RESID 77 (W): C 176.236 176.236 177.528 -1.292 RESID 77 (W): CA 60.483 60.483 61.728 -1.245 RESID 77 (W): CB 28.535 28.535 29.338 -0.803 RESID 77 (W): H 7.112 7.112 8.512 -1.400 RESID 78 (K): N 115.727 115.727 118.396 -2.669 RESID 78 (K): HA 3.245 3.245 3.387 -0.142 RESID 78 (K): C 179.426 179.426 178.825 0.601 RESID 78 (K): CA 60.432 60.432 59.685 0.747 RESID 78 (K): CB 32.745 32.745 31.849 0.896 RESID 78 (K): H 8.431 8.431 8.491 -0.060 RESID 79 (K): N 118.321 118.321 119.408 -1.087 RESID 79 (K): HA 4.020 4.020 3.920 0.100 RESID 79 (K): C 178.239 178.239 178.575 -0.336 RESID 79 (K): CA 59.067 59.067 59.522 -0.455 RESID 79 (K): CB 32.463 32.463 32.513 -0.050 RESID 79 (K): H 7.690 7.690 8.270 -0.580 RESID 80 (A): N 120.679 120.679 122.150 -1.471 RESID 80 (A): HA 4.155 4.155 4.062 0.093 RESID 80 (A): C 178.811 178.811 179.845 -1.034 RESID 80 (A): CA 55.087 55.087 55.058 0.029 RESID 80 (A): CB 18.758 18.758 18.338 0.420 RESID 80 (A): H 7.560 7.560 8.182 -0.622 RESID 81 (I): N 118.019 118.019 119.721 -1.702 RESID 81 (I): HA 3.402 3.402 3.519 -0.117 RESID 81 (I): C 178.113 178.113 178.036 0.077 RESID 81 (I): CA 64.520 64.520 63.163 1.356 RESID 81 (I): CB 38.204 38.204 36.068 2.136 RESID 81 (I): H 7.514 7.514 8.472 -0.958 RESID 82 (E): N 117.252 117.252 119.916 -2.664 RESID 82 (E): HA 4.094 4.094 3.782 0.312 RESID 82 (E): C 179.558 179.558 179.615 -0.057 RESID 82 (E): CA 58.580 58.580 59.148 -0.568 RESID 82 (E): CB 29.383 29.383 29.210 0.173 RESID 82 (E): H 7.401 7.401 8.150 -0.749 RESID 83 (E): N 119.340 119.340 119.000 0.340 RESID 83 (E): HA 3.898 3.898 4.123 -0.225 RESID 83 (E): C 178.740 178.740 178.109 0.631 RESID 83 (E): CA 58.999 58.999 58.573 0.426 RESID 83 (E): CB 29.920 29.920 29.246 0.674 RESID 83 (E): H 8.191 8.191 7.714 0.477 RESID 84 (D): N 118.449 118.449 117.107 1.342 RESID 84 (D): HA 4.274 4.274 4.371 -0.097 RESID 84 (D): C 175.597 175.597 175.408 0.189 RESID 84 (D): CA 55.047 55.047 54.599 0.448 RESID 84 (D): CB 39.896 39.896 40.927 -1.031 RESID 84 (D): H 8.252 8.252 7.798 0.454 RESID 85 (K): N 116.410 116.410 115.183 1.227 RESID 85 (K): HA 3.173 3.173 3.448 -0.275 RESID 85 (K): C 176.856 176.856 175.372 1.484 RESID 85 (K): CA 55.973 55.973 56.705 -0.732 RESID 85 (K): CB 28.868 28.868 29.117 -0.249 RESID 85 (K): H 7.890 7.890 7.477 0.413 RESID 86 (S): N 112.295 112.295 114.429 -2.134 RESID 86 (S): HA 3.139 3.139 3.921 -0.782 RESID 86 (S): C 175.805 175.805 172.592 3.213 RESID 86 (S): CA 53.637 53.637 56.592 -2.955 RESID 86 (S): CB 60.736 60.736 61.418 -0.682 RESID 86 (S): H 7.327 7.327 7.200 0.127 RESID 87 (Y): N 120.962 120.962 125.218 -4.256 RESID 87 (Y): HA 4.305 4.305 4.213 0.092 RESID 87 (Y): C 177.064 177.064 174.443 2.621 RESID 87 (Y): CA 57.223 57.223 57.579 -0.356 RESID 87 (Y): CB 36.353 36.353 37.387 -1.034 RESID 87 (Y): H 6.933 6.933 7.546 -0.613 RESID 88 (W): N 118.597 118.597 122.536 -3.939 RESID 88 (W): HA 4.851 4.851 4.443 0.408 RESID 88 (W): C 175.456 175.456 174.373 1.083 RESID 88 (W): CA 56.236 56.236 54.940 1.296 RESID 88 (W): CB 25.727 25.727 29.257 -3.530 RESID 88 (W): H 6.552 6.552 7.082 -0.530 RESID 89 (N): N 118.067 118.067 120.938 -2.871 RESID 89 (N): HA 5.049 5.049 4.807 0.242 RESID 89 (N): C 173.773 173.773 174.614 -0.841 RESID 89 (N): CA 55.456 55.456 54.152 1.304 RESID 89 (N): CB 39.197 39.197 37.601 1.596 RESID 89 (N): H 7.864 7.864 8.569 -0.705 RESID 90 (Q): N 125.392 125.392 121.754 3.638 RESID 90 (Q): HA 5.497 5.497 5.402 0.095 RESID 90 (Q): C 176.491 176.491 174.945 1.546 RESID 90 (Q): CA 55.460 55.460 54.931 0.529 RESID 90 (Q): CB 31.227 31.227 33.572 -2.345 RESID 90 (Q): H 7.904 7.904 8.260 -0.356 RESID 91 (V): N 114.434 114.434 116.810 -2.376 RESID 91 (V): HA 5.480 5.480 5.126 0.354 RESID 91 (V): C 174.248 174.248 172.782 1.466 RESID 91 (V): CA 59.006 59.006 59.386 -0.380 RESID 91 (V): CB 36.638 36.638 35.579 1.059 RESID 91 (V): H 9.585 9.585 9.170 0.415 RESID 92 (L): N 126.910 126.910 124.495 2.415 RESID 92 (L): HA 4.069 4.069 4.447 -0.378 RESID 92 (L): C 177.696 177.696 175.846 1.850 RESID 92 (L): CA 52.844 52.844 52.106 0.738 RESID 92 (L): CB 42.947 42.947 42.920 0.027 RESID 92 (L): H 8.941 8.941 8.528 0.413 RESID 93 (L): N 125.673 125.673 128.394 -2.721 RESID 93 (L): HA 4.400 4.400 4.080 0.320 RESID 93 (L): C 177.291 177.291 176.239 1.052 RESID 93 (L): CA 54.951 54.951 55.300 -0.349 RESID 93 (L): CB 43.179 43.179 41.882 1.297 RESID 93 (L): H 8.038 8.038 8.837 -0.799 RESID 94 (Q): N 122.206 122.206 122.427 -0.221 RESID 94 (Q): HA 4.237 4.237 4.140 0.097 RESID 94 (Q): C 178.246 178.246 176.603 1.643 RESID 94 (Q): CA 55.775 55.775 56.054 -0.279 RESID 94 (Q): CB 29.255 29.255 29.572 -0.317 RESID 94 (Q): H 9.298 9.298 7.950 1.348 RESID 95 (K): N 122.668 122.668 123.289 -0.621 RESID 95 (K): HA 3.966 3.966 3.942 0.024 RESID 95 (K): C 178.787 178.787 177.730 1.057 RESID 95 (K): CA 60.072 60.072 58.962 1.110 RESID 95 (K): CB 32.465 32.465 31.792 0.673 RESID 95 (K): H 8.645 8.645 8.835 -0.190 RESID 96 (D): N 116.775 116.775 118.165 -1.390 RESID 96 (D): HA 4.580 4.580 4.404 0.176 RESID 96 (D): C 176.220 176.220 178.482 -2.262 RESID 96 (D): CA 56.346 56.346 57.100 -0.754 RESID 96 (D): CB 40.557 40.557 39.651 0.906 RESID 96 (D): H 8.606 8.606 8.305 0.301 RESID 97 (D): N 118.213 118.213 120.780 -2.567 RESID 97 (D): HA 4.927 4.927 4.385 0.542 RESID 97 (D): C 176.954 176.954 177.979 -1.025 RESID 97 (D): CA 55.359 55.359 56.617 -1.258 RESID 97 (D): CB 42.324 42.324 40.836 1.488 RESID 97 (D): H 7.988 7.988 7.984 0.004 RESID 98 (V): N 118.907 118.907 119.212 -0.305 RESID 98 (V): HA 3.416 3.416 3.384 0.032 RESID 98 (V): C 176.470 176.470 177.694 -1.224 RESID 98 (V): CA 67.778 67.778 66.320 1.458 RESID 98 (V): CB 32.391 32.391 31.114 1.277 RESID 98 (V): H 7.098 7.098 8.581 -1.483 RESID 99 (K): N 117.909 117.909 118.931 -1.022 RESID 99 (K): HA 3.943 3.943 3.830 0.113 RESID 99 (K): C 178.762 178.762 178.495 0.267 RESID 99 (K): CA 60.145 60.145 59.913 0.232 RESID 99 (K): CB 32.012 32.012 31.813 0.199 RESID 99 (K): H 8.304 8.304 7.406 0.898 RESID 100 (D): N 117.843 117.843 119.167 -1.324 RESID 100 (D): HA 4.478 4.478 4.406 0.072 RESID 100 (D): C 179.694 179.694 178.493 1.201 RESID 100 (D): CA 57.526 57.526 56.780 0.746 RESID 100 (D): CB 40.828 40.828 40.859 -0.031 RESID 100 (D): H 8.024 8.024 7.692 0.332 RESID 101 (V): N 122.202 122.202 119.889 2.313 RESID 101 (V): HA 3.995 3.995 3.539 0.456 RESID 101 (V): C 178.533 178.533 178.100 0.433 RESID 101 (V): CA 67.002 67.002 66.367 0.635 RESID 101 (V): CB 32.037 32.037 31.134 0.903 RESID 101 (V): H 8.205 8.205 7.447 0.758 RESID 102 (L): N 118.798 118.798 119.281 -0.483 RESID 102 (L): HA 3.780 3.780 3.234 0.546 RESID 102 (L): C 180.254 180.254 178.857 1.397 RESID 102 (L): CA 58.941 58.941 57.626 1.315 RESID 102 (L): CB 40.439 40.439 41.192 -0.753 RESID 102 (L): H 8.422 8.422 7.773 0.649 RESID 103 (E): N 116.915 116.915 119.410 -2.495 RESID 103 (E): HA 4.135 4.135 3.865 0.270 RESID 103 (E): C 180.910 180.910 179.320 1.590 RESID 103 (E): CA 59.403 59.403 58.984 0.419 RESID 103 (E): CB 29.731 29.731 29.169 0.562 RESID 103 (E): H 8.262 8.262 7.696 0.566 RESID 104 (S): N 117.866 117.866 116.341 1.525 RESID 104 (S): HA 4.216 4.216 4.173 0.043 RESID 104 (S): C 175.455 175.455 176.734 -1.279 RESID 104 (S): CA 62.019 62.019 61.570 0.449 RESID 104 (S): CB 62.891 62.891 63.426 -0.535 RESID 104 (S): H 8.544 8.544 8.495 0.049 RESID 105 (Y): N 117.278 117.278 117.856 -0.578 RESID 105 (Y): HA 4.272 4.272 4.507 -0.235 RESID 105 (Y): C 174.750 174.750 175.232 -0.482 RESID 105 (Y): CA 59.859 59.859 57.155 2.704 RESID 105 (Y): CB 39.711 39.711 37.562 2.149 RESID 105 (Y): H 7.691 7.691 7.847 -0.156 RESID 106 (C): N 116.897 116.897 118.965 -2.068 RESID 106 (C): HA 3.895 3.895 4.119 -0.224 RESID 106 (C): C 174.056 174.056 173.494 0.562 RESID 106 (C): CA 59.610 59.610 59.789 -0.179 RESID 106 (C): CB 25.032 25.032 26.035 -1.003 RESID 106 (C): H 7.862 7.862 8.407 -0.545 RESID 107 (I): N 118.885 118.885 123.309 -4.424 RESID 107 (I): HA 3.339 3.339 3.752 -0.413 RESID 107 (I): C 176.793 176.793 175.480 1.313 RESID 107 (I): CA 62.745 62.745 60.779 1.966 RESID 107 (I): CB 38.079 38.079 35.391 2.688 RESID 107 (I): H 7.707 7.707 7.816 -0.109 RESID 108 (V): N 123.983 123.983 127.020 -3.037 RESID 108 (V): HA 4.274 4.274 4.212 0.062 RESID 108 (V): C 175.476 175.476 175.977 -0.501 RESID 108 (V): CA 61.624 61.624 62.678 -1.054 RESID 108 (V): CB 33.008 33.008 33.035 -0.028 RESID 108 (V): H 8.656 8.656 7.958 0.698 RESID 109 (G): N 110.120 110.120 106.827 3.293 RESID 109 (G): C 169.982 169.982 171.953 -1.971 RESID 109 (G): CA 44.603 44.603 45.236 -0.633 RESID 109 (G): H 7.500 7.500 7.620 -0.120 RESID 110 (F): N 115.276 115.276 116.483 -1.207 RESID 110 (F): HA 4.774 4.774 5.321 -0.547 RESID 110 (F): C 174.361 174.361 173.694 0.667 RESID 110 (F): CA 55.687 55.687 54.939 0.748 RESID 110 (F): CB 41.951 41.951 39.832 2.119 RESID 110 (F): H 8.203 8.203 7.724 0.479 RESID 111 (P): HA 5.359 5.359 5.083 0.276 RESID 111 (P): C 175.691 175.691 176.128 -0.437 RESID 111 (P): CA 63.157 63.157 63.653 -0.496 RESID 111 (P): CB 35.304 35.304 32.489 2.815 RESID 112 (H): N 123.708 123.708 122.190 1.518 RESID 112 (H): HA 4.963 4.963 5.021 -0.058 RESID 112 (H): C 173.649 173.649 173.874 -0.225 RESID 112 (H): CA 57.074 57.074 55.766 1.308 RESID 112 (H): CB 32.197 32.197 32.120 0.077 RESID 112 (H): H 8.952 8.952 9.060 -0.108 RESID 113 (I): N 128.596 128.596 128.724 -0.128 RESID 113 (I): HA 5.697 5.697 4.839 0.858 RESID 113 (I): C 176.130 176.130 174.491 1.639 RESID 113 (I): CA 60.995 60.995 60.718 0.277 RESID 113 (I): CB 38.055 38.055 38.627 -0.572 RESID 113 (I): H 8.808 8.808 8.697 0.111 RESID 114 (I): N 119.668 119.668 122.235 -2.567 RESID 114 (I): HA 4.973 4.973 4.655 0.318 RESID 114 (I): C 173.186 173.186 173.473 -0.287 RESID 114 (I): CA 58.730 58.730 58.730 -0.000 RESID 114 (I): CB 42.540 42.540 42.123 0.417 RESID 114 (I): H 8.721 8.721 9.115 -0.394 RESID 115 (L): N 122.770 122.770 122.790 -0.020 RESID 115 (L): HA 5.275 5.275 5.261 0.014 RESID 115 (L): C 173.601 173.601 175.032 -1.431 RESID 115 (L): CA 53.782 53.782 53.064 0.718 RESID 115 (L): CB 46.134 46.134 44.539 1.595 RESID 115 (L): H 8.665 8.665 8.826 -0.161 RESID 116 (V): N 130.411 130.411 125.806 4.605 RESID 116 (V): HA 4.858 4.858 5.003 -0.145 RESID 116 (V): C 174.565 174.565 175.196 -0.631 RESID 116 (V): CA 60.804 60.804 59.869 0.935 RESID 116 (V): CB 33.915 33.915 34.178 -0.263 RESID 116 (V): H 9.472 9.472 9.197 0.275 RESID 117 (D): N 127.896 127.896 125.821 2.075 RESID 117 (D): HA 4.392 4.392 5.015 -0.623 RESID 117 (D): C 176.567 176.567 176.117 0.450 RESID 117 (D): CA 52.600 52.600 51.468 1.132 RESID 117 (D): CB 40.584 40.584 41.136 -0.552 RESID 117 (D): H 9.429 9.429 8.522 0.907 RESID 118 (P): HA 4.194 4.194 4.382 -0.188 RESID 118 (P): C 177.534 177.534 178.530 -0.996 RESID 118 (P): CA 65.165 65.165 65.397 -0.232 RESID 118 (P): CB 32.813 32.813 31.892 0.921 RESID 119 (E): N 114.015 114.015 116.759 -2.744 RESID 119 (E): HA 4.339 4.339 4.146 0.193 RESID 119 (E): C 176.722 176.722 177.809 -1.087 RESID 119 (E): CA 55.639 55.639 57.595 -1.956 RESID 119 (E): CB 30.577 30.577 30.046 0.531 RESID 119 (E): H 7.733 7.733 9.236 -1.503 RESID 120 (G): N 108.218 108.218 107.123 1.095 RESID 120 (G): C 174.110 174.110 173.422 0.688 RESID 120 (G): CA 45.396 45.396 44.995 0.401 RESID 120 (G): H 8.588 8.588 8.272 0.316 RESID 121 (K): N 121.778 121.778 120.301 1.477 RESID 121 (K): HA 4.859 4.859 4.897 -0.038 RESID 121 (K): C 176.458 176.458 176.014 0.444 RESID 121 (K): CA 54.962 54.962 54.676 0.286 RESID 121 (K): CB 33.452 33.452 34.545 -1.093 RESID 121 (K): H 8.600 8.600 8.853 -0.253 RESID 122 (I): N 122.058 122.058 125.561 -3.503 RESID 122 (I): HA 4.272 4.272 4.395 -0.123 RESID 122 (I): C 177.084 177.084 177.080 0.004 RESID 122 (I): CA 62.819 62.819 62.021 0.798 RESID 122 (I): CB 38.648 38.648 36.651 1.996 RESID 122 (I): H 9.006 9.006 8.842 0.164 RESID 123 (V): N 120.561 120.561 125.739 -5.178 RESID 123 (V): HA 4.755 4.755 4.146 0.609 RESID 123 (V): C 175.584 175.584 175.402 0.182 RESID 123 (V): CA 61.151 61.151 63.107 -1.956 RESID 123 (V): CB 33.401 33.401 32.046 1.355 RESID 123 (V): H 9.054 9.054 8.326 0.728 RESID 124 (A): N 121.102 121.102 121.420 -0.318 RESID 124 (A): HA 4.657 4.657 4.635 0.022 RESID 124 (A): C 174.832 174.832 174.768 0.064 RESID 124 (A): CA 52.460 52.460 51.709 0.751 RESID 124 (A): CB 22.830 22.830 21.040 1.790 RESID 124 (A): H 7.793 7.793 7.316 0.477 RESID 125 (K): N 117.637 117.637 121.800 -4.163 RESID 125 (K): HA 5.033 5.033 4.463 0.570 RESID 125 (K): C 173.417 173.417 175.546 -2.129 RESID 125 (K): CA 55.141 55.141 55.241 -0.100 RESID 125 (K): CB 36.651 36.651 34.623 2.028 RESID 125 (K): H 8.872 8.872 8.442 0.430 RESID 126 (E): N 115.236 115.236 118.761 -3.525 RESID 126 (E): HA 3.998 3.998 3.833 0.165 RESID 126 (E): C 175.998 175.998 175.953 0.045 RESID 126 (E): CA 56.962 56.962 57.138 -0.176 RESID 126 (E): CB 26.435 26.435 27.247 -0.812 RESID 126 (E): H 7.941 7.941 8.310 -0.369 RESID 127 (L): N 118.584 118.584 118.657 -0.073 RESID 127 (L): HA 4.382 4.382 4.366 0.016 RESID 127 (L): C 176.766 176.766 176.822 -0.056 RESID 127 (L): CA 54.609 54.609 55.242 -0.633 RESID 127 (L): CB 43.963 43.963 42.744 1.219 RESID 127 (L): H 7.300 7.300 7.637 -0.337 RESID 128 (R): N 118.625 118.625 118.950 -0.325 RESID 128 (R): HA 4.475 4.475 4.651 -0.176 RESID 128 (R): C 177.113 177.113 176.890 0.223 RESID 128 (R): CA 53.390 53.390 53.055 0.335 RESID 128 (R): CB 34.612 34.612 32.427 2.185 RESID 128 (R): H 7.929 7.929 9.030 -1.101 RESID 129 (G): N 114.010 114.010 113.931 0.079 RESID 129 (G): C 175.931 175.931 174.126 1.805 RESID 129 (G): CA 45.461 45.461 46.167 -0.706 RESID 129 (G): H 10.649 10.649 9.391 1.258 RESID 130 (D): N 123.975 123.975 123.281 0.694 RESID 130 (D): HA 4.532 4.532 4.369 0.163 RESID 130 (D): C 177.507 177.507 177.757 -0.250 RESID 130 (D): CA 57.372 57.372 56.309 1.063 RESID 130 (D): CB 40.903 40.903 40.670 0.233 RESID 130 (D): H 8.540 8.540 8.004 0.536 RESID 131 (D): N 116.806 116.806 121.592 -4.786 RESID 131 (D): HA 4.570 4.570 4.297 0.273 RESID 131 (D): C 179.038 179.038 178.039 0.999 RESID 131 (D): CA 56.983 56.983 57.330 -0.347 RESID 131 (D): CB 40.934 40.934 40.652 0.282 RESID 131 (D): H 7.907 7.907 7.901 0.006 RESID 132 (L): N 123.869 123.869 117.401 6.468 RESID 132 (L): HA 3.791 3.791 4.072 -0.281 RESID 132 (L): C 176.343 176.343 178.438 -2.095 RESID 132 (L): CA 59.784 59.784 58.101 1.683 RESID 132 (L): CB 41.768 41.768 40.929 0.839 RESID 132 (L): H 7.542 7.542 7.565 -0.023 RESID 133 (Y): N 120.042 120.042 120.577 -0.535 RESID 133 (Y): HA 3.996 3.996 4.011 -0.015 RESID 133 (Y): C 177.426 177.426 177.389 0.037 RESID 133 (Y): CA 62.133 62.133 62.186 -0.053 RESID 133 (Y): CB 38.576 38.576 38.674 -0.098 RESID 133 (Y): H 7.384 7.384 7.729 -0.345 RESID 134 (N): N 114.936 114.936 117.606 -2.670 RESID 134 (N): HA 4.403 4.403 4.520 -0.117 RESID 134 (N): C 178.703 178.703 177.959 0.744 RESID 134 (N): CA 55.809 55.809 56.970 -1.161 RESID 134 (N): CB 38.208 38.208 38.470 -0.262 RESID 134 (N): H 8.399 8.399 8.351 0.048 RESID 135 (T): N 117.387 117.387 117.470 -0.083 RESID 135 (T): HA 3.920 3.920 4.131 -0.211 RESID 135 (T): C 175.323 175.323 176.378 -1.055 RESID 135 (T): CA 67.402 67.402 67.315 0.087 RESID 135 (T): CB 68.111 68.111 68.809 -0.698 RESID 135 (T): H 8.265 8.265 8.698 -0.433 RESID 136 (V): N 121.207 121.207 121.108 0.099 RESID 136 (V): HA 3.015 3.015 3.661 -0.646 RESID 136 (V): C 176.457 176.457 177.619 -1.162 RESID 136 (V): CA 68.272 68.272 66.286 1.986 RESID 136 (V): CB 30.941 30.941 30.758 0.183 RESID 136 (V): H 7.595 7.595 7.548 0.047 RESID 137 (E): N 118.266 118.266 119.993 -1.727 RESID 137 (E): HA 2.682 2.682 4.107 -1.425 RESID 137 (E): C 177.482 177.482 178.720 -1.238 RESID 137 (E): CA 59.930 59.930 59.678 0.252 RESID 137 (E): CB 29.782 29.782 29.217 0.565 RESID 137 (E): H 8.114 8.114 8.585 -0.471 RESID 138 (K): N 116.431 116.431 119.441 -3.010 RESID 138 (K): HA 3.768 3.768 3.971 -0.203 RESID 138 (K): C 179.193 179.193 178.866 0.327 RESID 138 (K): CA 59.040 59.040 59.401 -0.361 RESID 138 (K): CB 32.158 32.158 32.265 -0.107 RESID 138 (K): H 7.133 7.133 7.781 -0.648 RESID 139 (F): N 116.336 116.336 117.838 -1.502 RESID 139 (F): HA 4.010 4.010 4.374 -0.364 RESID 139 (F): C 177.855 177.855 178.414 -0.559 RESID 139 (F): CA 62.384 62.384 61.730 0.654 RESID 139 (F): CB 39.352 39.352 39.487 -0.135 RESID 139 (F): H 7.338 7.338 7.720 -0.382 RESID 140 (V): N 116.491 116.491 115.856 0.635 RESID 140 (V): HA 3.524 3.524 3.584 -0.060 RESID 140 (V): C 177.747 177.747 177.014 0.733 RESID 140 (V): CA 65.242 65.242 65.136 0.106 RESID 140 (V): CB 31.390 31.390 31.469 -0.079 RESID 140 (V): H 8.332 8.332 8.481 -0.149 RESID 141 (N): N 116.956 116.956 115.440 1.516 RESID 141 (N): HA 4.826 4.826 4.633 0.193 RESID 141 (N): C 176.997 176.997 175.585 1.412 RESID 141 (N): CA 53.677 53.677 52.865 0.812 RESID 141 (N): CB 38.448 38.448 39.121 -0.673 RESID 141 (N): H 7.862 7.862 7.613 0.249 RESID 142 (G): N 107.938 107.938 107.321 0.617 RESID 142 (G): C 174.336 174.336 175.013 -0.677 RESID 142 (G): CA 45.985 45.985 45.667 0.318 RESID 142 (G): H 7.466 7.466 7.446 0.020 RESID 143 (A): N 123.441 123.441 120.081 3.360 RESID 143 (A): HA 4.341 4.341 4.061 0.280 RESID 143 (A): C 178.212 178.212 177.546 0.666 RESID 143 (A): CA 52.826 52.826 54.203 -1.377 RESID 143 (A): CB 19.244 19.244 18.962 0.282 RESID 143 (A): H 7.950 7.950 7.836 0.114 RESID 144 (K): N 120.149 120.149 113.438 6.711 RESID 144 (K): HA 4.295 4.295 4.438 -0.143 RESID 144 (K): C 176.945 176.945 177.402 -0.457 RESID 144 (K): CA 56.519 56.519 56.592 -0.072 RESID 144 (K): CB 33.030 33.030 34.432 -1.402 RESID 144 (K): H 8.187 8.187 7.760 0.427 RESID 145 (E): N 120.992 120.992 119.355 1.637 RESID 145 (E): HA 4.295 4.295 4.288 0.007 RESID 145 (E): C 177.116 177.116 176.049 1.067 RESID 145 (E): CA 56.903 56.903 56.129 0.774 RESID 145 (E): CB 30.242 30.242 28.997 1.245 RESID 145 (E): H 8.363 8.363 7.558 0.805 RESID 146 (G): N 109.467 109.467 105.382 4.085 RESID 146 (G): C 174.108 174.108 175.356 -1.248 RESID 146 (G): CA 45.401 45.401 44.785 0.617 RESID 146 (G): H 8.371 8.371 7.476 0.895 RESID 151 (H): HA 4.609 4.609 4.462 0.147 RESID 151 (H): C 174.258 174.258 173.373 0.885 RESID 151 (H): CA 56.165 56.165 56.539 -0.374 RESID 151 (H): CB 30.833 30.833 30.230 0.603 N HA C CA CB H RESID 3 (L): ----- -0.211 1.206 0.437 -0.571 ----- RESID 4 (A): -0.484 -0.173 3.343 -0.604 -0.324 0.343 RESID 5 (T): ----- -1.029 0.454 4.024 -2.763 ----- RESID 6 (G): -0.433 ----- -0.031 -0.519 ----- 0.571 RESID 7 (S): -1.414 0.083 -1.140 1.180 0.437 -0.039 RESID 8 (V): -1.363 -0.169 1.212 1.722 -0.320 0.175 RESID 9 (A): 1.423 -0.475 0.472 1.413 -1.177 -0.442 RESID 10 (P): ----- -0.161 -1.084 0.082 -0.042 ----- RESID 11 (A): 0.147 -0.224 0.020 1.489 -0.680 -0.045 RESID 12 (I): -4.546 0.189 -0.618 1.517 5.076 -0.825 RESID 13 (T): -1.401 -0.195 -1.070 0.931 1.933 -0.649 RESID 14 (G): -1.577 ----- -1.804 0.479 ----- -1.257 RESID 15 (I): -3.721 0.246 0.051 -2.535 0.167 -0.822 RESID 16 (D): -0.929 0.446 1.750 -0.604 -0.483 0.382 RESID 17 (L): -1.421 0.265 -0.372 0.676 1.200 -0.500 RESID 18 (K): 1.182 0.348 -0.684 -1.863 -0.074 -0.545 RESID 19 (G): 1.265 ----- 0.609 0.925 ----- -0.119 RESID 20 (N): 1.155 -0.171 0.180 0.074 -1.920 -0.267 RESID 21 (S): -0.608 0.340 0.589 0.113 0.313 0.121 RESID 22 (V): 1.722 0.016 0.962 1.712 1.569 0.028 RESID 23 (S): 8.079 0.243 -1.330 0.687 -0.141 0.472 RESID 24 (L): 3.030 -0.890 1.957 2.083 -0.122 -0.034 RESID 25 (N): -2.057 -0.233 -0.721 -0.461 0.959 0.007 RESID 26 (D): -0.897 -0.116 -0.019 0.157 -1.077 -0.148 RESID 27 (F): 0.555 0.027 -1.418 -0.660 0.805 0.009 RESID 28 (K): -1.176 -0.027 1.344 1.312 1.670 -0.275 RESID 29 (G): 1.688 ----- 0.062 0.277 ----- 0.876 RESID 30 (K): 0.793 -0.229 1.500 0.643 -0.802 0.685 RESID 31 (Y): -1.958 0.151 0.237 1.336 2.262 -0.828 RESID 32 (V): -3.367 -0.111 1.328 -1.428 2.518 0.061 RESID 33 (L): -0.068 0.087 -0.479 0.362 1.729 -0.330 RESID 34 (V): 0.565 0.366 -0.184 -0.256 -0.557 0.231 RESID 35 (D): -3.510 -0.138 -0.234 -0.164 -4.612 -0.668 RESID 36 (F): 4.175 0.220 0.306 1.763 -1.502 0.982 RESID 37 (W): -0.796 0.167 -1.343 0.011 -0.743 0.339 RESID 38 (F): -5.297 -1.010 1.250 0.755 -1.037 -1.571 RESID 39 (A): 2.165 -0.199 1.117 1.321 0.959 0.854 RESID 40 (G): -0.940 ----- -1.339 -0.126 ----- 1.131 RESID 41 (C): 5.526 -0.188 1.230 0.648 -0.225 0.055 RESID 42 (S): ----- -0.226 ----- 1.817 0.130 ----- RESID 43 (W): 10.157 -0.198 2.666 2.414 -0.282 ----- RESID 44 (C): 8.222 -0.275 1.613 3.998 1.844 1.770 RESID 45 (R): -1.847 -0.199 3.302 1.063 -1.256 -0.213 RESID 46 (K): 1.512 -0.030 0.523 0.817 0.336 0.444 RESID 47 (E): -3.278 0.066 0.800 -0.908 -0.333 -0.185 RESID 48 (T): -1.546 -0.230 -2.210 0.483 0.298 0.164 RESID 49 (P): ----- 0.098 1.157 0.433 0.253 ----- RESID 50 (Y): -0.242 -0.227 0.680 0.128 0.647 -0.032 RESID 51 (L): 4.130 -0.143 -0.860 0.954 1.384 -0.258 RESID 52 (L): -0.762 0.155 0.379 -0.010 0.960 0.364 RESID 53 (K): -0.086 0.112 0.752 -0.250 0.814 -0.355 RESID 54 (T): 0.072 -0.569 -1.427 0.417 -0.662 -0.268 RESID 55 (Y): -0.031 -0.032 -0.749 0.883 0.638 0.389 RESID 56 (N): -3.805 -0.201 0.654 0.234 -0.561 0.625 RESID 57 (A): -1.064 -0.179 1.912 0.446 0.102 -0.127 RESID 58 (F): -4.298 0.409 -0.476 -1.000 0.561 -0.675 RESID 59 (K): -0.456 0.567 -0.147 -0.003 -1.143 0.686 RESID 60 (D): 0.288 0.445 0.322 -0.933 0.453 0.086 RESID 61 (K): 1.845 0.085 -0.507 -0.419 0.690 0.504 RESID 62 (G): ----- ----- 0.192 1.367 ----- ----- RESID 63 (F): 0.169 0.263 0.331 -0.513 -0.492 -0.296 RESID 64 (T): 0.866 -0.897 -2.046 0.230 -2.140 -0.862 RESID 65 (I): -11.325 0.284 -2.059 -1.617 1.726 -1.778 RESID 66 (Y): 0.892 0.082 -0.861 -0.155 2.594 -0.130 RESID 67 (G): -1.332 ----- -0.205 0.437 ----- 0.209 RESID 68 (V): 0.130 -0.368 -0.470 1.036 1.578 0.383 RESID 69 (S): -2.049 0.526 3.305 -1.441 -1.585 -0.662 RESID 70 (T): -5.548 0.090 1.887 0.165 -1.507 -0.333 RESID 71 (D): 2.991 -0.537 -1.850 2.703 -0.169 1.178 RESID 72 (R): 1.096 0.050 0.776 -0.801 0.437 -0.505 RESID 73 (R): -1.968 0.225 0.651 -0.883 -1.633 1.111 RESID 74 (E): -0.151 0.080 0.328 -0.975 0.192 -0.003 RESID 75 (E): -0.232 -0.048 0.525 0.473 0.400 0.927 RESID 76 (D): -1.428 -0.110 -0.142 0.233 0.530 -1.487 RESID 77 (W): -0.634 -0.170 -1.292 -1.245 -0.803 -1.400 RESID 78 (K): -2.669 -0.142 0.601 0.747 0.896 -0.060 RESID 79 (K): -1.087 0.100 -0.336 -0.455 -0.050 -0.580 RESID 80 (A): -1.471 0.093 -1.034 0.029 0.420 -0.622 RESID 81 (I): -1.702 -0.117 0.077 1.356 2.136 -0.958 RESID 82 (E): -2.664 0.312 -0.057 -0.568 0.173 -0.749 RESID 83 (E): 0.340 -0.225 0.631 0.426 0.674 0.477 RESID 84 (D): 1.342 -0.097 0.189 0.448 -1.031 0.454 RESID 85 (K): 1.227 -0.275 1.484 -0.732 -0.249 0.413 RESID 86 (S): -2.134 -0.782 3.213 -2.955 -0.682 0.127 RESID 87 (Y): -4.256 0.092 2.621 -0.356 -1.034 -0.613 RESID 88 (W): -3.939 0.408 1.083 1.296 -3.530 -0.530 RESID 89 (N): -2.871 0.242 -0.841 1.304 1.596 -0.705 RESID 90 (Q): 3.638 0.095 1.546 0.529 -2.345 -0.356 RESID 91 (V): -2.376 0.354 1.466 -0.380 1.059 0.415 RESID 92 (L): 2.415 -0.378 1.850 0.738 0.027 0.413 RESID 93 (L): -2.721 0.320 1.052 -0.349 1.297 -0.799 RESID 94 (Q): -0.221 0.097 1.643 -0.279 -0.317 1.348 RESID 95 (K): -0.621 0.024 1.057 1.110 0.673 -0.190 RESID 96 (D): -1.390 0.176 -2.262 -0.754 0.906 0.301 RESID 97 (D): -2.567 0.542 -1.025 -1.258 1.488 0.004 RESID 98 (V): -0.305 0.032 -1.224 1.458 1.277 -1.483 RESID 99 (K): -1.022 0.113 0.267 0.232 0.199 0.898 RESID 100 (D): -1.324 0.072 1.201 0.746 -0.031 0.332 RESID 101 (V): 2.313 0.456 0.433 0.635 0.903 0.758 RESID 102 (L): -0.483 0.546 1.397 1.315 -0.753 0.649 RESID 103 (E): -2.495 0.270 1.590 0.419 0.562 0.566 RESID 104 (S): 1.525 0.043 -1.279 0.449 -0.535 0.049 RESID 105 (Y): -0.578 -0.235 -0.482 2.704 2.149 -0.156 RESID 106 (C): -2.068 -0.224 0.562 -0.179 -1.003 -0.545 RESID 107 (I): -4.424 -0.413 1.313 1.966 2.688 -0.109 RESID 108 (V): -3.037 0.062 -0.501 -1.054 -0.028 0.698 RESID 109 (G): 3.293 ----- -1.971 -0.633 ----- -0.120 RESID 110 (F): -1.207 -0.547 0.667 0.748 2.119 0.479 RESID 111 (P): ----- 0.276 -0.437 -0.496 2.815 ----- RESID 112 (H): 1.518 -0.058 -0.225 1.308 0.077 -0.108 RESID 113 (I): -0.128 0.858 1.639 0.277 -0.572 0.111 RESID 114 (I): -2.567 0.318 -0.287 -0.000 0.417 -0.394 RESID 115 (L): -0.020 0.014 -1.431 0.718 1.595 -0.161 RESID 116 (V): 4.605 -0.145 -0.631 0.935 -0.263 0.275 RESID 117 (D): 2.075 -0.623 0.450 1.132 -0.552 0.907 RESID 118 (P): ----- -0.188 -0.996 -0.232 0.921 ----- RESID 119 (E): -2.744 0.193 -1.087 -1.956 0.531 -1.503 RESID 120 (G): 1.095 ----- 0.688 0.401 ----- 0.316 RESID 121 (K): 1.477 -0.038 0.444 0.286 -1.093 -0.253 RESID 122 (I): -3.503 -0.123 0.004 0.798 1.996 0.164 RESID 123 (V): -5.178 0.609 0.182 -1.956 1.355 0.728 RESID 124 (A): -0.318 0.022 0.064 0.751 1.790 0.477 RESID 125 (K): -4.163 0.570 -2.129 -0.100 2.028 0.430 RESID 126 (E): -3.525 0.165 0.045 -0.176 -0.812 -0.369 RESID 127 (L): -0.073 0.016 -0.056 -0.633 1.219 -0.337 RESID 128 (R): -0.325 -0.176 0.223 0.335 2.185 -1.101 RESID 129 (G): 0.079 ----- 1.805 -0.706 ----- 1.258 RESID 130 (D): 0.694 0.163 -0.250 1.063 0.233 0.536 RESID 131 (D): -4.786 0.273 0.999 -0.347 0.282 0.006 RESID 132 (L): 6.468 -0.281 -2.095 1.683 0.839 -0.023 RESID 133 (Y): -0.535 -0.015 0.037 -0.053 -0.098 -0.345 RESID 134 (N): -2.670 -0.117 0.744 -1.161 -0.262 0.048 RESID 135 (T): -0.083 -0.211 -1.055 0.087 -0.698 -0.433 RESID 136 (V): 0.099 -0.646 -1.162 1.986 0.183 0.047 RESID 137 (E): -1.727 -1.425 -1.238 0.252 0.565 -0.471 RESID 138 (K): -3.010 -0.203 0.327 -0.361 -0.107 -0.648 RESID 139 (F): -1.502 -0.364 -0.559 0.654 -0.135 -0.382 RESID 140 (V): 0.635 -0.060 0.733 0.106 -0.079 -0.149 RESID 141 (N): 1.516 0.193 1.412 0.812 -0.673 0.249 RESID 142 (G): 0.617 ----- -0.677 0.318 ----- 0.020 RESID 143 (A): 3.360 0.280 0.666 -1.377 0.282 0.114 RESID 144 (K): 6.711 -0.143 -0.457 -0.072 -1.402 0.427 RESID 145 (E): 1.637 0.007 1.067 0.774 1.245 0.805 RESID 146 (G): 4.085 ----- -1.248 0.617 ----- 0.895 RESID 151 (H): ----- 0.147 0.885 -0.374 0.603 ----- DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 136 Average Difference: 0.352 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 158 Average Difference: 0.010 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 144 Average Difference: -0.181 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 146 Average Difference: -0.283 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 134 Average Difference: -0.228 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 135 Average Difference: 0.014 +/- 0.639 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.126 -0.134 RESID 2 (S): CA 57.555 57.555 60.195 -2.640 RESID 2 (S): CB 64.977 64.977 62.533 2.444 RESID 3 (L): HA 4.439 4.439 4.965 -0.526 RESID 3 (L): C 176.631 176.631 175.475 1.156 RESID 3 (L): CA 54.564 54.564 53.005 1.559 RESID 3 (L): CB 42.724 42.724 43.601 -0.877 RESID 4 (A): N 125.483 125.483 120.101 5.382 RESID 4 (A): HA 4.379 4.379 4.671 -0.292 RESID 4 (A): C 179.642 179.642 176.038 3.604 RESID 4 (A): CA 51.735 51.735 51.386 0.349 RESID 4 (A): CB 19.752 19.752 21.640 -1.888 RESID 4 (A): H 8.483 8.483 8.186 0.297 RESID 5 (T): HA 3.845 3.845 4.500 -0.655 RESID 5 (T): C 175.487 175.487 175.620 -0.133 RESID 5 (T): CA 64.531 64.531 62.939 1.592 RESID 5 (T): CB 68.108 68.108 68.456 -0.348 RESID 6 (G): N 114.298 114.298 115.933 -1.635 RESID 6 (G): C 174.324 174.324 174.137 0.187 RESID 6 (G): CA 44.835 44.835 44.894 -0.059 RESID 6 (G): H 9.511 9.511 8.965 0.546 RESID 7 (S): N 115.270 115.270 117.136 -1.866 RESID 7 (S): HA 4.500 4.500 4.541 -0.041 RESID 7 (S): C 173.315 173.315 174.846 -1.531 RESID 7 (S): CA 58.915 58.915 57.743 1.172 RESID 7 (S): CB 64.308 64.308 64.543 -0.235 RESID 7 (S): H 7.736 7.736 7.695 0.041 RESID 8 (V): N 123.708 123.708 123.076 0.632 RESID 8 (V): HA 3.832 3.832 4.055 -0.223 RESID 8 (V): C 176.673 176.673 176.382 0.291 RESID 8 (V): CA 63.673 63.673 63.381 0.292 RESID 8 (V): CB 32.222 32.222 32.464 -0.242 RESID 8 (V): H 8.632 8.632 8.392 0.240 RESID 9 (A): N 133.040 133.040 131.138 1.902 RESID 9 (A): HA 4.263 4.263 4.836 -0.573 RESID 9 (A): C 175.404 175.404 175.480 -0.076 RESID 9 (A): CA 50.955 50.955 49.750 1.205 RESID 9 (A): CB 18.030 18.030 18.650 -0.620 RESID 9 (A): H 8.448 8.448 8.540 -0.092 RESID 10 (P): HA 4.331 4.331 4.296 0.035 RESID 10 (P): C 175.071 175.071 176.275 -1.204 RESID 10 (P): CA 62.641 62.641 62.831 -0.190 RESID 10 (P): CB 32.324 32.324 32.153 0.171 RESID 11 (A): N 124.172 124.172 126.334 -2.162 RESID 11 (A): HA 4.244 4.244 4.296 -0.052 RESID 11 (A): C 177.688 177.688 177.015 0.673 RESID 11 (A): CA 53.621 53.621 52.183 1.438 RESID 11 (A): CB 19.327 19.327 19.391 -0.064 RESID 11 (A): H 8.221 8.221 8.279 -0.058 RESID 12 (I): N 117.815 117.815 124.981 -7.166 RESID 12 (I): HA 4.328 4.328 4.362 -0.033 RESID 12 (I): C 175.013 175.013 175.365 -0.352 RESID 12 (I): CA 62.166 62.166 60.408 1.758 RESID 12 (I): CB 44.290 44.290 38.470 5.820 RESID 12 (I): H 7.693 7.693 8.363 -0.670 RESID 13 (T): N 121.186 121.186 123.593 -2.407 RESID 13 (T): HA 4.840 4.840 5.087 -0.247 RESID 13 (T): C 172.625 172.625 173.553 -0.928 RESID 13 (T): CA 62.297 62.297 61.511 0.786 RESID 13 (T): CB 71.585 71.585 70.603 0.982 RESID 13 (T): H 8.363 8.363 8.861 -0.498 RESID 14 (G): N 110.785 110.785 112.369 -1.584 RESID 14 (G): C 170.040 170.040 172.075 -2.035 RESID 14 (G): CA 44.390 44.390 42.972 1.418 RESID 14 (G): H 7.993 7.993 9.249 -1.256 RESID 15 (I): N 119.088 119.088 120.677 -1.589 RESID 15 (I): HA 5.125 5.125 5.106 0.019 RESID 15 (I): C 176.359 176.359 176.150 0.209 RESID 15 (I): CA 58.614 58.614 60.326 -1.712 RESID 15 (I): CB 38.639 38.639 38.539 0.100 RESID 15 (I): H 7.973 7.973 8.643 -0.670 RESID 16 (D): N 126.633 126.633 127.644 -1.011 RESID 16 (D): HA 5.849 5.849 5.261 0.588 RESID 16 (D): C 179.190 179.190 177.513 1.677 RESID 16 (D): CA 52.880 52.880 53.068 -0.188 RESID 16 (D): CB 42.275 42.275 41.648 0.627 RESID 16 (D): H 9.335 9.335 8.984 0.351 RESID 17 (L): N 116.648 116.648 118.172 -1.524 RESID 17 (L): HA 4.174 4.174 3.859 0.315 RESID 17 (L): C 178.432 178.432 179.064 -0.632 RESID 17 (L): CA 57.981 57.981 57.665 0.316 RESID 17 (L): CB 42.986 42.986 41.590 1.396 RESID 17 (L): H 8.071 8.071 8.654 -0.583 RESID 18 (K): N 117.401 117.401 118.337 -0.936 RESID 18 (K): HA 4.509 4.509 4.219 0.290 RESID 18 (K): C 176.793 176.793 177.712 -0.919 RESID 18 (K): CA 55.435 55.435 57.910 -2.475 RESID 18 (K): CB 33.063 33.063 33.035 0.028 RESID 18 (K): H 8.207 8.207 8.045 0.162 RESID 19 (G): N 108.061 108.061 106.493 1.568 RESID 19 (G): C 174.649 174.649 173.594 1.055 RESID 19 (G): CA 45.597 45.597 44.526 1.071 RESID 19 (G): H 8.099 8.099 8.803 -0.704 RESID 20 (N): N 121.012 121.012 120.232 0.780 RESID 20 (N): HA 4.905 4.905 4.982 -0.077 RESID 20 (N): C 174.827 174.827 174.670 0.157 RESID 20 (N): CA 52.467 52.467 52.483 -0.016 RESID 20 (N): CB 39.676 39.676 40.728 -1.052 RESID 20 (N): H 8.945 8.945 9.115 -0.170 RESID 21 (S): N 117.285 117.285 118.191 -0.906 RESID 21 (S): HA 5.000 5.000 5.121 -0.121 RESID 21 (S): C 174.911 174.911 174.507 0.404 RESID 21 (S): CA 58.730 58.730 58.231 0.499 RESID 21 (S): CB 63.162 63.162 62.837 0.325 RESID 21 (S): H 8.740 8.740 8.718 0.022 RESID 22 (V): N 128.665 128.665 126.868 1.797 RESID 22 (V): HA 4.380 4.380 4.432 -0.052 RESID 22 (V): C 176.276 176.276 175.034 1.242 RESID 22 (V): CA 62.953 62.953 61.112 1.841 RESID 22 (V): CB 35.582 35.582 35.227 0.355 RESID 22 (V): H 9.125 9.125 9.105 0.020 RESID 23 (S): N 127.457 127.457 117.877 9.580 RESID 23 (S): HA 5.878 5.878 5.653 0.225 RESID 23 (S): C 174.436 174.436 176.262 -1.826 RESID 23 (S): CA 57.101 57.101 56.767 0.334 RESID 23 (S): CB 66.078 66.078 65.389 0.689 RESID 23 (S): H 8.971 8.971 9.286 -0.315 RESID 24 (L): N 126.734 126.734 122.063 4.671 RESID 24 (L): HA 3.467 3.467 3.470 -0.003 RESID 24 (L): C 179.852 179.852 178.129 1.723 RESID 24 (L): CA 58.203 58.203 57.333 0.870 RESID 24 (L): CB 41.978 41.978 41.047 0.931 RESID 24 (L): H 8.450 8.450 8.422 0.028 RESID 25 (N): N 115.642 115.642 117.120 -1.478 RESID 25 (N): HA 4.242 4.242 4.379 -0.137 RESID 25 (N): C 176.246 176.246 176.526 -0.280 RESID 25 (N): CA 55.370 55.370 56.208 -0.838 RESID 25 (N): CB 38.771 38.771 38.372 0.399 RESID 25 (N): H 8.505 8.505 8.656 -0.151 RESID 26 (D): N 119.722 119.722 120.044 -0.322 RESID 26 (D): HA 4.205 4.205 4.415 -0.210 RESID 26 (D): C 176.708 176.708 176.413 0.295 RESID 26 (D): CA 56.525 56.525 56.008 0.517 RESID 26 (D): CB 39.280 39.280 40.312 -1.032 RESID 26 (D): H 7.731 7.731 7.717 0.014 RESID 27 (F): N 116.827 116.827 117.296 -0.469 RESID 27 (F): HA 4.480 4.480 4.720 -0.240 RESID 27 (F): C 174.227 174.227 174.925 -0.698 RESID 27 (F): CA 57.071 57.071 56.962 0.109 RESID 27 (F): CB 39.719 39.719 40.100 -0.381 RESID 27 (F): H 7.390 7.390 7.382 0.008 RESID 28 (K): N 120.357 120.357 120.795 -0.438 RESID 28 (K): HA 4.387 4.387 4.237 0.150 RESID 28 (K): C 177.845 177.845 177.662 0.183 RESID 28 (K): CA 58.002 58.002 57.432 0.570 RESID 28 (K): CB 32.544 32.544 33.065 -0.521 RESID 28 (K): H 6.883 6.883 7.315 -0.432 RESID 29 (G): N 112.653 112.653 109.257 3.396 RESID 29 (G): C 173.799 173.799 173.721 0.078 RESID 29 (G): CA 44.988 44.988 45.278 -0.290 RESID 29 (G): H 8.930 8.930 8.619 0.311 RESID 30 (K): N 120.516 120.516 121.070 -0.554 RESID 30 (K): HA 4.635 4.635 5.086 -0.451 RESID 30 (K): C 176.505 176.505 175.284 1.221 RESID 30 (K): CA 55.180 55.180 54.244 0.936 RESID 30 (K): CB 34.857 34.857 34.860 -0.003 RESID 30 (K): H 8.098 8.098 7.315 0.783 RESID 31 (Y): N 117.383 117.383 121.029 -3.646 RESID 31 (Y): HA 4.654 4.654 4.595 0.059 RESID 31 (Y): C 175.551 175.551 175.870 -0.319 RESID 31 (Y): CA 60.165 60.165 59.587 0.578 RESID 31 (Y): CB 41.193 41.193 38.782 2.411 RESID 31 (Y): H 8.263 8.263 8.654 -0.391 RESID 32 (V): N 120.900 120.900 122.853 -1.953 RESID 32 (V): HA 4.439 4.439 4.757 -0.318 RESID 32 (V): C 175.975 175.975 174.772 1.203 RESID 32 (V): CA 59.706 59.706 60.081 -0.375 RESID 32 (V): CB 35.507 35.507 31.999 3.508 RESID 32 (V): H 9.244 9.244 8.934 0.310 RESID 33 (L): N 130.058 130.058 130.227 -0.169 RESID 33 (L): HA 5.173 5.173 4.804 0.369 RESID 33 (L): C 174.693 174.693 175.182 -0.489 RESID 33 (L): CA 53.348 53.348 53.086 0.262 RESID 33 (L): CB 44.321 44.321 41.722 2.599 RESID 33 (L): H 8.161 8.161 8.350 -0.189 RESID 34 (V): N 129.232 129.232 128.845 0.387 RESID 34 (V): HA 4.982 4.982 5.049 -0.067 RESID 34 (V): C 174.285 174.285 174.997 -0.712 RESID 34 (V): CA 61.506 61.506 61.088 0.418 RESID 34 (V): CB 32.378 32.378 32.203 0.174 RESID 34 (V): H 9.296 9.296 8.956 0.340 RESID 35 (D): N 123.675 123.675 126.456 -2.781 RESID 35 (D): HA 5.349 5.349 5.020 0.329 RESID 35 (D): C 174.258 174.258 175.083 -0.825 RESID 35 (D): CA 51.054 51.054 52.433 -1.379 RESID 35 (D): CB 40.462 40.462 42.651 -2.189 RESID 35 (D): H 8.015 8.015 8.256 -0.241 RESID 36 (F): N 126.959 126.959 122.465 4.494 RESID 36 (F): HA 5.935 5.935 5.801 0.134 RESID 36 (F): C 175.432 175.432 175.668 -0.236 RESID 36 (F): CA 58.095 58.095 57.026 1.069 RESID 36 (F): CB 40.030 40.030 40.529 -0.499 RESID 36 (F): H 9.171 9.171 9.475 -0.304 RESID 37 (W): N 120.839 120.839 121.856 -1.017 RESID 37 (W): HA 5.757 5.757 5.410 0.347 RESID 37 (W): C 172.412 172.412 173.506 -1.094 RESID 37 (W): CA 55.909 55.909 55.245 0.664 RESID 37 (W): CB 32.680 32.680 32.988 -0.308 RESID 37 (W): H 9.280 9.280 8.835 0.445 RESID 38 (F): N 109.215 109.215 112.097 -2.882 RESID 38 (F): HA 3.933 3.933 4.541 -0.608 RESID 38 (F): C 176.141 176.141 174.773 1.368 RESID 38 (F): CA 57.011 57.011 56.623 0.388 RESID 38 (F): CB 39.619 39.619 40.647 -1.028 RESID 38 (F): H 7.062 7.062 8.032 -0.970 RESID 39 (A): N 125.193 125.193 124.839 0.354 RESID 39 (A): HA 4.065 4.065 4.321 -0.256 RESID 39 (A): C 179.349 179.349 178.272 1.077 RESID 39 (A): CA 56.064 56.064 54.476 1.588 RESID 39 (A): CB 19.897 19.897 18.927 0.970 RESID 39 (A): H 10.355 10.355 9.590 0.765 RESID 40 (G): N 103.437 103.437 106.480 -3.043 RESID 40 (G): C 172.732 172.732 174.479 -1.747 RESID 40 (G): CA 44.936 44.936 45.818 -0.882 RESID 40 (G): H 8.583 8.583 8.139 0.444 RESID 41 (C): N 124.859 124.859 121.081 3.778 RESID 41 (C): HA 4.404 4.404 4.376 0.028 RESID 41 (C): C 176.620 176.620 174.954 1.666 RESID 41 (C): CA 58.375 58.375 57.768 0.607 RESID 41 (C): CB 28.376 28.376 27.935 0.441 RESID 41 (C): H 6.946 6.946 6.836 0.110 RESID 42 (S): HA 4.040 4.040 4.126 -0.086 RESID 42 (S): CA 61.552 61.552 60.840 0.712 RESID 42 (S): CB 62.675 62.675 62.645 0.030 RESID 43 (W): N 129.748 129.748 120.940 8.808 RESID 43 (W): HA 4.549 4.549 4.736 -0.187 RESID 43 (W): C 180.400 180.400 177.944 2.456 RESID 43 (W): CA 60.249 60.249 58.794 1.455 RESID 43 (W): CB 29.592 29.592 29.309 0.283 RESID 44 (C): N 124.462 124.462 118.296 6.166 RESID 44 (C): HA 4.251 4.251 4.288 -0.037 RESID 44 (C): C 178.643 178.643 177.064 1.579 RESID 44 (C): CA 64.849 64.849 62.667 2.182 RESID 44 (C): CB 29.422 29.422 26.695 2.728 RESID 44 (C): H 9.591 9.591 7.810 1.781 RESID 45 (R): N 117.248 117.248 116.660 0.588 RESID 45 (R): HA 4.176 4.176 4.190 -0.014 RESID 45 (R): C 180.302 180.302 176.933 3.369 RESID 45 (R): CA 56.943 56.943 57.044 -0.101 RESID 45 (R): CB 27.631 27.631 29.416 -1.785 RESID 45 (R): H 7.955 7.955 7.635 0.320 RESID 46 (K): N 120.318 120.318 118.414 1.904 RESID 46 (K): HA 4.272 4.272 4.342 -0.070 RESID 46 (K): C 177.755 177.755 178.644 -0.889 RESID 46 (K): CA 58.769 58.769 57.987 0.782 RESID 46 (K): CB 33.157 33.157 33.073 0.084 RESID 46 (K): H 8.129 8.129 8.056 0.073 RESID 47 (E): N 114.278 114.278 119.469 -5.191 RESID 47 (E): HA 4.891 4.891 4.541 0.350 RESID 47 (E): C 178.701 178.701 179.070 -0.369 RESID 47 (E): CA 56.554 56.554 59.097 -2.543 RESID 47 (E): CB 29.766 29.766 29.198 0.568 RESID 47 (E): H 7.386 7.386 8.196 -0.810 RESID 48 (T): N 115.665 115.665 116.738 -1.073 RESID 48 (T): HA 4.048 4.048 4.197 -0.149 RESID 48 (T): C 172.392 172.392 174.127 -1.735 RESID 48 (T): CA 69.426 69.426 68.721 0.705 RESID 48 (T): CB 66.906 66.906 66.657 0.249 RESID 48 (T): H 7.810 7.810 7.720 0.090 RESID 49 (P): HA 4.289 4.289 4.199 0.090 RESID 49 (P): C 179.828 179.828 178.489 1.339 RESID 49 (P): CA 66.599 66.599 66.352 0.247 RESID 49 (P): CB 31.034 31.034 31.202 -0.168 RESID 50 (Y): N 116.950 116.950 116.401 0.549 RESID 50 (Y): HA 4.138 4.138 4.252 -0.114 RESID 50 (Y): C 179.488 179.488 178.842 0.646 RESID 50 (Y): CA 61.135 61.135 61.894 -0.759 RESID 50 (Y): CB 38.301 38.301 37.827 0.474 RESID 50 (Y): H 7.071 7.071 7.389 -0.318 RESID 51 (L): N 123.989 123.989 120.428 3.561 RESID 51 (L): HA 3.670 3.670 3.942 -0.272 RESID 51 (L): C 178.072 178.072 178.797 -0.725 RESID 51 (L): CA 58.676 58.676 57.904 0.772 RESID 51 (L): CB 42.617 42.617 41.480 1.137 RESID 51 (L): H 8.243 8.243 8.596 -0.353 RESID 52 (L): N 119.857 119.857 120.226 -0.369 RESID 52 (L): HA 4.327 4.327 4.137 0.190 RESID 52 (L): C 178.704 178.704 178.544 0.160 RESID 52 (L): CA 58.575 58.575 58.640 -0.065 RESID 52 (L): CB 42.738 42.738 41.890 0.848 RESID 52 (L): H 9.085 9.085 8.706 0.379 RESID 53 (K): N 118.658 118.658 118.902 -0.244 RESID 53 (K): HA 4.109 4.109 3.982 0.127 RESID 53 (K): C 179.786 179.786 178.933 0.853 RESID 53 (K): CA 59.721 59.721 59.981 -0.260 RESID 53 (K): CB 33.159 33.159 32.325 0.834 RESID 53 (K): H 7.807 7.807 8.014 -0.207 RESID 54 (T): N 116.869 116.869 116.907 -0.038 RESID 54 (T): HA 3.965 3.965 4.372 -0.407 RESID 54 (T): C 175.328 175.328 176.629 -1.301 RESID 54 (T): CA 67.683 67.683 67.367 0.316 RESID 54 (T): CB 68.452 68.452 68.840 -0.388 RESID 54 (T): H 7.771 7.771 8.288 -0.517 RESID 55 (Y): N 122.202 122.202 122.364 -0.162 RESID 55 (Y): HA 4.272 4.272 4.222 0.050 RESID 55 (Y): C 176.809 176.809 176.905 -0.096 RESID 55 (Y): CA 62.737 62.737 61.690 1.047 RESID 55 (Y): CB 39.280 39.280 38.496 0.784 RESID 55 (Y): H 9.145 9.145 8.494 0.651 RESID 56 (N): N 113.858 113.858 117.133 -3.275 RESID 56 (N): HA 4.263 4.263 4.295 -0.032 RESID 56 (N): C 177.427 177.427 177.259 0.168 RESID 56 (N): CA 55.930 55.930 55.964 -0.034 RESID 56 (N): CB 37.954 37.954 37.944 0.010 RESID 56 (N): H 8.850 8.850 8.328 0.522 RESID 57 (A): N 118.829 118.829 121.311 -2.482 RESID 57 (A): HA 4.064 4.064 4.150 -0.086 RESID 57 (A): C 180.445 180.445 178.253 2.192 RESID 57 (A): CA 54.351 54.351 53.828 0.523 RESID 57 (A): CB 19.194 19.194 18.681 0.513 RESID 57 (A): H 7.436 7.436 7.596 -0.160 RESID 58 (F): N 112.082 112.082 115.696 -3.614 RESID 58 (F): HA 4.921 4.921 4.578 0.343 RESID 58 (F): C 176.999 176.999 177.505 -0.506 RESID 58 (F): CA 58.067 58.067 57.648 0.419 RESID 58 (F): CB 40.490 40.490 39.453 1.037 RESID 58 (F): H 7.480 7.480 7.645 -0.165 RESID 59 (K): N 120.666 120.666 121.233 -0.567 RESID 59 (K): HA 4.803 4.803 4.394 0.409 RESID 59 (K): C 177.157 177.157 177.290 -0.133 RESID 59 (K): CA 59.081 59.081 59.028 0.053 RESID 59 (K): CB 30.568 30.568 31.609 -1.041 RESID 59 (K): H 8.411 8.411 7.527 0.884 RESID 60 (D): N 118.908 118.908 118.193 0.715 RESID 60 (D): HA 5.125 5.125 4.137 0.988 RESID 60 (D): C 176.889 176.889 176.031 0.858 RESID 60 (D): CA 54.649 54.649 55.504 -0.855 RESID 60 (D): CB 40.712 40.712 40.857 -0.145 RESID 60 (D): H 8.574 8.574 8.390 0.184 RESID 61 (K): N 121.021 121.021 118.524 2.497 RESID 61 (K): HA 4.714 4.714 4.452 0.262 RESID 61 (K): C 175.968 175.968 176.106 -0.138 RESID 61 (K): CA 55.137 55.137 56.016 -0.879 RESID 61 (K): CB 33.078 33.078 33.137 -0.059 RESID 61 (K): H 8.278 8.278 7.863 0.415 RESID 62 (G): C 173.837 173.837 172.797 1.040 RESID 62 (G): CA 47.050 47.050 44.727 2.322 RESID 63 (F): N 120.476 120.476 119.944 0.532 RESID 63 (F): HA 6.033 6.033 5.355 0.678 RESID 63 (F): C 173.613 173.613 172.971 0.642 RESID 63 (F): CA 55.850 55.850 57.065 -1.215 RESID 63 (F): CB 42.675 42.675 42.498 0.177 RESID 63 (F): H 7.413 7.413 7.577 -0.164 RESID 64 (T): N 119.903 119.903 120.296 -0.393 RESID 64 (T): HA 4.097 4.097 4.900 -0.803 RESID 64 (T): C 170.397 170.397 172.421 -2.024 RESID 64 (T): CA 60.261 60.261 59.442 0.819 RESID 64 (T): CB 69.507 69.507 71.505 -1.998 RESID 64 (T): H 7.665 7.665 8.128 -0.463 RESID 65 (I): N 117.277 117.277 124.893 -7.616 RESID 65 (I): HA 4.476 4.476 4.218 0.258 RESID 65 (I): C 173.056 173.056 173.817 -0.761 RESID 65 (I): CA 59.708 59.708 60.636 -0.928 RESID 65 (I): CB 39.845 39.845 38.648 1.197 RESID 65 (I): H 7.321 7.321 8.913 -1.592 RESID 66 (Y): N 131.968 131.968 129.831 2.137 RESID 66 (Y): HA 5.247 5.247 5.245 0.002 RESID 66 (Y): C 174.074 174.074 174.805 -0.731 RESID 66 (Y): CA 54.965 54.965 55.523 -0.558 RESID 66 (Y): CB 41.117 41.117 39.621 1.496 RESID 66 (Y): H 9.038 9.038 9.031 0.007 RESID 67 (G): N 114.364 114.364 115.176 -0.812 RESID 67 (G): C 172.461 172.461 172.362 0.099 RESID 67 (G): CA 45.000 45.000 43.775 1.225 RESID 67 (G): H 9.188 9.188 8.558 0.630 RESID 68 (V): N 126.938 126.938 118.699 8.239 RESID 68 (V): HA 4.136 4.136 5.272 -1.136 RESID 68 (V): C 173.822 173.822 174.569 -0.747 RESID 68 (V): CA 61.498 61.498 59.193 2.305 RESID 68 (V): CB 33.558 33.558 33.177 0.381 RESID 68 (V): H 9.309 9.309 9.012 0.297 RESID 69 (S): N 118.813 118.813 120.798 -1.985 RESID 69 (S): HA 5.527 5.527 4.663 0.864 RESID 69 (S): C 175.753 175.753 173.863 1.890 RESID 69 (S): CA 54.407 54.407 56.329 -1.922 RESID 69 (S): CB 63.630 63.630 64.117 -0.487 RESID 69 (S): H 8.124 8.124 8.164 -0.040 RESID 70 (T): N 113.861 113.861 120.642 -6.781 RESID 70 (T): HA 4.381 4.381 4.409 -0.028 RESID 70 (T): C 175.001 175.001 173.380 1.621 RESID 70 (T): CA 60.259 60.259 59.874 0.385 RESID 70 (T): CB 67.291 67.291 68.597 -1.306 RESID 70 (T): H 7.656 7.656 8.421 -0.765 RESID 71 (D): N 125.133 125.133 122.606 2.527 RESID 71 (D): HA 4.070 4.070 4.608 -0.538 RESID 71 (D): C 175.685 175.685 176.002 -0.317 RESID 71 (D): CA 57.612 57.612 54.444 3.168 RESID 71 (D): CB 42.369 42.369 42.016 0.353 RESID 71 (D): H 8.931 8.931 7.324 1.607 RESID 72 (R): N 118.814 118.814 118.188 0.626 RESID 72 (R): HA 4.195 4.195 4.250 -0.055 RESID 72 (R): C 177.300 177.300 176.328 0.972 RESID 72 (R): CA 56.809 56.809 55.826 0.983 RESID 72 (R): CB 31.111 31.111 30.842 0.269 RESID 72 (R): H 8.057 8.057 8.338 -0.281 RESID 73 (R): N 118.174 118.174 119.469 -1.295 RESID 73 (R): HA 4.754 4.754 4.585 0.169 RESID 73 (R): C 176.503 176.503 176.171 0.332 RESID 73 (R): CA 54.536 54.536 55.182 -0.646 RESID 73 (R): CB 31.028 31.028 30.675 0.353 RESID 73 (R): H 8.639 8.639 7.786 0.853 RESID 74 (E): N 127.609 127.609 126.996 0.613 RESID 74 (E): HA 4.079 4.079 4.137 -0.058 RESID 74 (E): C 178.107 178.107 177.801 0.306 RESID 74 (E): CA 59.785 59.785 60.105 -0.320 RESID 74 (E): CB 30.098 30.098 30.011 0.087 RESID 74 (E): H 9.129 9.129 9.151 -0.022 RESID 75 (E): N 117.874 117.874 118.971 -1.097 RESID 75 (E): HA 4.100 4.100 4.146 -0.046 RESID 75 (E): C 178.993 178.993 178.601 0.392 RESID 75 (E): CA 60.127 60.127 59.374 0.753 RESID 75 (E): CB 29.291 29.291 28.558 0.734 RESID 75 (E): H 9.745 9.745 8.756 0.989 RESID 76 (D): N 119.182 119.182 120.135 -0.953 RESID 76 (D): HA 4.366 4.366 4.513 -0.147 RESID 76 (D): C 178.107 178.107 178.143 -0.036 RESID 76 (D): CA 56.973 56.973 56.812 0.161 RESID 76 (D): CB 40.520 40.520 40.468 0.052 RESID 76 (D): H 7.004 7.004 8.490 -1.486 RESID 77 (W): N 123.008 123.008 123.577 -0.569 RESID 77 (W): HA 4.149 4.149 4.284 -0.135 RESID 77 (W): C 176.236 176.236 177.987 -1.751 RESID 77 (W): CA 60.483 60.483 61.096 -0.613 RESID 77 (W): CB 28.535 28.535 29.094 -0.559 RESID 77 (W): H 7.112 7.112 7.935 -0.823 RESID 78 (K): N 115.727 115.727 118.319 -2.592 RESID 78 (K): HA 3.245 3.245 3.404 -0.159 RESID 78 (K): C 179.426 179.426 178.775 0.651 RESID 78 (K): CA 60.432 60.432 59.400 1.032 RESID 78 (K): CB 32.745 32.745 31.820 0.925 RESID 78 (K): H 8.431 8.431 8.414 0.017 RESID 79 (K): N 118.321 118.321 119.620 -1.299 RESID 79 (K): HA 4.020 4.020 3.932 0.088 RESID 79 (K): C 178.239 178.239 178.546 -0.307 RESID 79 (K): CA 59.067 59.067 59.415 -0.348 RESID 79 (K): CB 32.463 32.463 32.502 -0.039 RESID 79 (K): H 7.690 7.690 7.884 -0.194 RESID 80 (A): N 120.679 120.679 123.019 -2.340 RESID 80 (A): HA 4.155 4.155 4.431 -0.276 RESID 80 (A): C 178.811 178.811 180.023 -1.212 RESID 80 (A): CA 55.087 55.087 54.966 0.121 RESID 80 (A): CB 18.758 18.758 18.600 0.158 RESID 80 (A): H 7.560 7.560 8.490 -0.930 RESID 81 (I): N 118.019 118.019 118.500 -0.481 RESID 81 (I): HA 3.402 3.402 3.715 -0.313 RESID 81 (I): C 178.113 178.113 178.307 -0.194 RESID 81 (I): CA 64.520 64.520 62.874 1.646 RESID 81 (I): CB 38.204 38.204 36.402 1.802 RESID 81 (I): H 7.514 7.514 8.124 -0.610 RESID 82 (E): N 117.252 117.252 120.338 -3.086 RESID 82 (E): HA 4.094 4.094 3.887 0.207 RESID 82 (E): C 179.558 179.558 178.262 1.296 RESID 82 (E): CA 58.580 58.580 58.513 0.067 RESID 82 (E): CB 29.383 29.383 29.028 0.355 RESID 82 (E): H 7.401 7.401 7.625 -0.224 RESID 83 (E): N 119.340 119.340 119.082 0.258 RESID 83 (E): HA 3.898 3.898 3.987 -0.089 RESID 83 (E): C 178.740 178.740 179.379 -0.639 RESID 83 (E): CA 58.999 58.999 59.104 -0.105 RESID 83 (E): CB 29.920 29.920 29.676 0.244 RESID 83 (E): H 8.191 8.191 8.137 0.054 RESID 84 (D): N 118.449 118.449 116.782 1.667 RESID 84 (D): HA 4.274 4.274 4.444 -0.170 RESID 84 (D): C 175.597 175.597 176.120 -0.523 RESID 84 (D): CA 55.047 55.047 55.232 -0.185 RESID 84 (D): CB 39.896 39.896 40.977 -1.081 RESID 84 (D): H 8.252 8.252 8.288 -0.036 RESID 85 (K): N 116.410 116.410 115.330 1.080 RESID 85 (K): HA 3.173 3.173 3.428 -0.255 RESID 85 (K): C 176.856 176.856 175.326 1.530 RESID 85 (K): CA 55.973 55.973 56.621 -0.648 RESID 85 (K): CB 28.868 28.868 29.223 -0.355 RESID 85 (K): H 7.890 7.890 7.478 0.412 RESID 86 (S): N 112.295 112.295 113.947 -1.652 RESID 86 (S): HA 3.139 3.139 4.039 -0.900 RESID 86 (S): C 175.805 175.805 172.977 2.828 RESID 86 (S): CA 53.637 53.637 56.997 -3.360 RESID 86 (S): CB 60.736 60.736 61.359 -0.623 RESID 86 (S): H 7.327 7.327 7.264 0.063 RESID 87 (Y): N 120.962 120.962 125.816 -4.854 RESID 87 (Y): HA 4.305 4.305 4.281 0.024 RESID 87 (Y): C 177.064 177.064 174.494 2.570 RESID 87 (Y): CA 57.223 57.223 57.773 -0.550 RESID 87 (Y): CB 36.353 36.353 37.011 -0.658 RESID 87 (Y): H 6.933 6.933 7.693 -0.760 RESID 88 (W): N 118.597 118.597 122.817 -4.220 RESID 88 (W): HA 4.851 4.851 4.746 0.105 RESID 88 (W): C 175.456 175.456 174.752 0.704 RESID 88 (W): CA 56.236 56.236 54.730 1.506 RESID 88 (W): CB 25.727 25.727 30.101 -4.374 RESID 88 (W): H 6.552 6.552 7.236 -0.684 RESID 89 (N): N 118.067 118.067 120.009 -1.942 RESID 89 (N): HA 5.049 5.049 4.545 0.504 RESID 89 (N): C 173.773 173.773 174.607 -0.834 RESID 89 (N): CA 55.456 55.456 53.103 2.353 RESID 89 (N): CB 39.197 39.197 36.956 2.241 RESID 89 (N): H 7.864 7.864 8.658 -0.794 RESID 90 (Q): N 125.392 125.392 121.720 3.672 RESID 90 (Q): HA 5.497 5.497 5.467 0.030 RESID 90 (Q): C 176.491 176.491 175.421 1.070 RESID 90 (Q): CA 55.460 55.460 54.774 0.686 RESID 90 (Q): CB 31.227 31.227 32.662 -1.435 RESID 90 (Q): H 7.904 7.904 8.133 -0.229 RESID 91 (V): N 114.434 114.434 115.752 -1.318 RESID 91 (V): HA 5.480 5.480 4.834 0.646 RESID 91 (V): C 174.248 174.248 173.105 1.143 RESID 91 (V): CA 59.006 59.006 59.529 -0.523 RESID 91 (V): CB 36.638 36.638 35.249 1.389 RESID 91 (V): H 9.585 9.585 9.040 0.545 RESID 92 (L): N 126.910 126.910 124.884 2.026 RESID 92 (L): HA 4.069 4.069 4.125 -0.056 RESID 92 (L): C 177.696 177.696 175.799 1.897 RESID 92 (L): CA 52.844 52.844 53.022 -0.178 RESID 92 (L): CB 42.947 42.947 41.942 1.005 RESID 92 (L): H 8.941 8.941 8.590 0.351 RESID 93 (L): N 125.673 125.673 127.857 -2.184 RESID 93 (L): HA 4.400 4.400 4.225 0.175 RESID 93 (L): C 177.291 177.291 176.745 0.546 RESID 93 (L): CA 54.951 54.951 55.310 -0.359 RESID 93 (L): CB 43.179 43.179 42.538 0.642 RESID 93 (L): H 8.038 8.038 8.003 0.035 RESID 94 (Q): N 122.206 122.206 122.600 -0.394 RESID 94 (Q): HA 4.237 4.237 4.160 0.077 RESID 94 (Q): C 178.246 178.246 176.336 1.910 RESID 94 (Q): CA 55.775 55.775 56.517 -0.742 RESID 94 (Q): CB 29.255 29.255 29.379 -0.124 RESID 94 (Q): H 9.298 9.298 8.862 0.436 RESID 95 (K): N 122.668 122.668 124.077 -1.409 RESID 95 (K): HA 3.966 3.966 4.060 -0.094 RESID 95 (K): C 178.787 178.787 178.299 0.488 RESID 95 (K): CA 60.072 60.072 58.578 1.494 RESID 95 (K): CB 32.465 32.465 32.008 0.458 RESID 95 (K): H 8.645 8.645 8.838 -0.193 RESID 96 (D): N 116.775 116.775 116.954 -0.179 RESID 96 (D): HA 4.580 4.580 4.600 -0.020 RESID 96 (D): C 176.220 176.220 176.860 -0.640 RESID 96 (D): CA 56.346 56.346 55.914 0.432 RESID 96 (D): CB 40.557 40.557 40.560 -0.003 RESID 96 (D): H 8.606 8.606 8.448 0.158 RESID 97 (D): N 118.213 118.213 120.479 -2.266 RESID 97 (D): HA 4.927 4.927 4.523 0.404 RESID 97 (D): C 176.954 176.954 178.178 -1.224 RESID 97 (D): CA 55.359 55.359 56.408 -1.049 RESID 97 (D): CB 42.324 42.324 41.699 0.625 RESID 97 (D): H 7.988 7.988 7.464 0.524 RESID 98 (V): N 118.907 118.907 121.048 -2.141 RESID 98 (V): HA 3.416 3.416 3.623 -0.207 RESID 98 (V): C 176.470 176.470 177.497 -1.027 RESID 98 (V): CA 67.778 67.778 66.335 1.443 RESID 98 (V): CB 32.391 32.391 31.642 0.749 RESID 98 (V): H 7.098 7.098 8.463 -1.365 RESID 99 (K): N 117.909 117.909 118.979 -1.070 RESID 99 (K): HA 3.943 3.943 3.860 0.083 RESID 99 (K): C 178.762 178.762 178.534 0.228 RESID 99 (K): CA 60.145 60.145 60.292 -0.147 RESID 99 (K): CB 32.012 32.012 31.744 0.268 RESID 99 (K): H 8.304 8.304 7.682 0.622 RESID 100 (D): N 117.843 117.843 119.069 -1.226 RESID 100 (D): HA 4.478 4.478 4.425 0.053 RESID 100 (D): C 179.694 179.694 178.480 1.214 RESID 100 (D): CA 57.526 57.526 57.117 0.409 RESID 100 (D): CB 40.828 40.828 40.922 -0.094 RESID 100 (D): H 8.024 8.024 7.622 0.402 RESID 101 (V): N 122.202 122.202 120.968 1.234 RESID 101 (V): HA 3.995 3.995 3.516 0.479 RESID 101 (V): C 178.533 178.533 178.255 0.278 RESID 101 (V): CA 67.002 67.002 66.313 0.689 RESID 101 (V): CB 32.037 32.037 31.687 0.350 RESID 101 (V): H 8.205 8.205 7.573 0.632 RESID 102 (L): N 118.798 118.798 119.528 -0.730 RESID 102 (L): HA 3.780 3.780 3.729 0.051 RESID 102 (L): C 180.254 180.254 179.119 1.135 RESID 102 (L): CA 58.941 58.941 57.998 0.943 RESID 102 (L): CB 40.439 40.439 41.289 -0.850 RESID 102 (L): H 8.422 8.422 8.512 -0.090 RESID 103 (E): N 116.915 116.915 119.722 -2.807 RESID 103 (E): HA 4.135 4.135 4.053 0.082 RESID 103 (E): C 180.910 180.910 179.470 1.440 RESID 103 (E): CA 59.403 59.403 58.824 0.579 RESID 103 (E): CB 29.731 29.731 29.171 0.561 RESID 103 (E): H 8.262 8.262 7.828 0.434 RESID 104 (S): N 117.866 117.866 116.288 1.578 RESID 104 (S): HA 4.216 4.216 4.109 0.107 RESID 104 (S): C 175.455 175.455 176.306 -0.851 RESID 104 (S): CA 62.019 62.019 61.469 0.550 RESID 104 (S): CB 62.891 62.891 63.005 -0.114 RESID 104 (S): H 8.544 8.544 8.323 0.221 RESID 105 (Y): N 117.278 117.278 118.370 -1.092 RESID 105 (Y): HA 4.272 4.272 4.521 -0.249 RESID 105 (Y): C 174.750 174.750 175.429 -0.679 RESID 105 (Y): CA 59.859 59.859 58.877 0.982 RESID 105 (Y): CB 39.711 39.711 37.802 1.909 RESID 105 (Y): H 7.691 7.691 7.502 0.189 RESID 106 (C): N 116.897 116.897 118.167 -1.270 RESID 106 (C): HA 3.895 3.895 4.098 -0.203 RESID 106 (C): C 174.056 174.056 173.071 0.985 RESID 106 (C): CA 59.610 59.610 60.116 -0.506 RESID 106 (C): CB 25.032 25.032 25.644 -0.612 RESID 106 (C): H 7.862 7.862 8.328 -0.466 RESID 107 (I): N 118.885 118.885 121.682 -2.797 RESID 107 (I): HA 3.339 3.339 4.166 -0.827 RESID 107 (I): C 176.793 176.793 175.156 1.637 RESID 107 (I): CA 62.745 62.745 58.819 3.926 RESID 107 (I): CB 38.079 38.079 38.443 -0.364 RESID 107 (I): H 7.707 7.707 7.605 0.102 RESID 108 (V): N 123.983 123.983 121.969 2.014 RESID 108 (V): HA 4.274 4.274 4.407 -0.133 RESID 108 (V): C 175.476 175.476 175.606 -0.130 RESID 108 (V): CA 61.624 61.624 61.580 0.044 RESID 108 (V): CB 33.008 33.008 31.980 1.028 RESID 108 (V): H 8.656 8.656 8.400 0.256 RESID 109 (G): N 110.120 110.120 108.415 1.705 RESID 109 (G): C 169.982 169.982 172.292 -2.310 RESID 109 (G): CA 44.603 44.603 45.554 -0.951 RESID 109 (G): H 7.500 7.500 7.501 -0.001 RESID 110 (F): N 115.276 115.276 119.939 -4.663 RESID 110 (F): HA 4.774 4.774 5.021 -0.247 RESID 110 (F): C 174.361 174.361 174.563 -0.202 RESID 110 (F): CA 55.687 55.687 55.278 0.409 RESID 110 (F): CB 41.951 41.951 40.877 1.074 RESID 110 (F): H 8.203 8.203 8.190 0.013 RESID 111 (P): HA 5.359 5.359 5.030 0.329 RESID 111 (P): C 175.691 175.691 175.215 0.476 RESID 111 (P): CA 63.157 63.157 63.234 -0.077 RESID 111 (P): CB 35.304 35.304 33.651 1.653 RESID 112 (H): N 123.708 123.708 117.758 5.950 RESID 112 (H): HA 4.963 4.963 4.905 0.058 RESID 112 (H): C 173.649 173.649 173.148 0.501 RESID 112 (H): CA 57.074 57.074 55.888 1.187 RESID 112 (H): CB 32.197 32.197 33.429 -1.232 RESID 112 (H): H 8.952 8.952 8.372 0.580 RESID 113 (I): N 128.596 128.596 124.587 4.009 RESID 113 (I): HA 5.697 5.697 5.047 0.650 RESID 113 (I): C 176.130 176.130 174.060 2.070 RESID 113 (I): CA 60.995 60.995 59.859 1.136 RESID 113 (I): CB 38.055 38.055 41.392 -3.337 RESID 113 (I): H 8.808 8.808 8.168 0.640 RESID 114 (I): N 119.668 119.668 118.043 1.625 RESID 114 (I): HA 4.973 4.973 4.625 0.348 RESID 114 (I): C 173.186 173.186 173.504 -0.318 RESID 114 (I): CA 58.730 58.730 59.035 -0.305 RESID 114 (I): CB 42.540 42.540 42.024 0.516 RESID 114 (I): H 8.721 8.721 8.919 -0.198 RESID 115 (L): N 122.770 122.770 122.681 0.089 RESID 115 (L): HA 5.275 5.275 5.082 0.193 RESID 115 (L): C 173.601 173.601 175.020 -1.419 RESID 115 (L): CA 53.782 53.782 53.447 0.335 RESID 115 (L): CB 46.134 46.134 45.104 1.030 RESID 115 (L): H 8.665 8.665 8.812 -0.147 RESID 116 (V): N 130.411 130.411 126.907 3.504 RESID 116 (V): HA 4.858 4.858 5.002 -0.144 RESID 116 (V): C 174.565 174.565 175.264 -0.699 RESID 116 (V): CA 60.804 60.804 60.511 0.293 RESID 116 (V): CB 33.915 33.915 34.315 -0.400 RESID 116 (V): H 9.472 9.472 9.187 0.285 RESID 117 (D): N 127.896 127.896 128.023 -0.127 RESID 117 (D): HA 4.392 4.392 3.988 0.404 RESID 117 (D): C 176.567 176.567 175.658 0.909 RESID 117 (D): CA 52.600 52.600 54.255 -1.655 RESID 117 (D): CB 40.584 40.584 40.057 0.527 RESID 117 (D): H 9.429 9.429 8.760 0.669 RESID 118 (P): HA 4.194 4.194 4.360 -0.166 RESID 118 (P): C 177.534 177.534 176.360 1.174 RESID 118 (P): CA 65.165 65.165 64.717 0.448 RESID 118 (P): CB 32.813 32.813 32.090 0.723 RESID 119 (E): N 114.015 114.015 115.531 -1.516 RESID 119 (E): HA 4.339 4.339 4.292 0.047 RESID 119 (E): C 176.722 176.722 177.030 -0.308 RESID 119 (E): CA 55.639 55.639 56.743 -1.105 RESID 119 (E): CB 30.577 30.577 29.864 0.713 RESID 119 (E): H 7.733 7.733 8.114 -0.381 RESID 120 (G): N 108.218 108.218 106.471 1.747 RESID 120 (G): C 174.110 174.110 172.805 1.305 RESID 120 (G): CA 45.396 45.396 44.672 0.724 RESID 120 (G): H 8.588 8.588 7.960 0.628 RESID 121 (K): N 121.778 121.778 119.448 2.330 RESID 121 (K): HA 4.859 4.859 4.881 -0.022 RESID 121 (K): C 176.458 176.458 175.429 1.029 RESID 121 (K): CA 54.962 54.962 54.532 0.430 RESID 121 (K): CB 33.452 33.452 35.713 -2.261 RESID 121 (K): H 8.600 8.600 7.533 1.067 RESID 122 (I): N 122.058 122.058 124.276 -2.218 RESID 122 (I): HA 4.272 4.272 4.246 0.026 RESID 122 (I): C 177.084 177.084 176.184 0.900 RESID 122 (I): CA 62.819 62.819 62.602 0.217 RESID 122 (I): CB 38.648 38.648 36.827 1.821 RESID 122 (I): H 9.006 9.006 9.171 -0.165 RESID 123 (V): N 120.561 120.561 130.030 -9.469 RESID 123 (V): HA 4.755 4.755 4.047 0.708 RESID 123 (V): C 175.584 175.584 174.648 0.936 RESID 123 (V): CA 61.151 61.151 62.486 -1.335 RESID 123 (V): CB 33.401 33.401 33.025 0.376 RESID 123 (V): H 9.054 9.054 8.309 0.745 RESID 124 (A): N 121.102 121.102 120.534 0.568 RESID 124 (A): HA 4.657 4.657 4.634 0.023 RESID 124 (A): C 174.832 174.832 174.648 0.184 RESID 124 (A): CA 52.460 52.460 51.683 0.777 RESID 124 (A): CB 22.830 22.830 21.372 1.458 RESID 124 (A): H 7.793 7.793 7.572 0.221 RESID 125 (K): N 117.637 117.637 119.542 -1.905 RESID 125 (K): HA 5.033 5.033 4.538 0.495 RESID 125 (K): C 173.417 173.417 175.456 -2.039 RESID 125 (K): CA 55.141 55.141 55.224 -0.083 RESID 125 (K): CB 36.651 36.651 35.369 1.282 RESID 125 (K): H 8.872 8.872 8.214 0.658 RESID 126 (E): N 115.236 115.236 114.088 1.148 RESID 126 (E): HA 3.998 3.998 3.920 0.078 RESID 126 (E): C 175.998 175.998 175.939 0.059 RESID 126 (E): CA 56.962 56.962 57.773 -0.811 RESID 126 (E): CB 26.435 26.435 27.566 -1.131 RESID 126 (E): H 7.941 7.941 8.490 -0.549 RESID 127 (L): N 118.584 118.584 120.211 -1.627 RESID 127 (L): HA 4.382 4.382 4.031 0.351 RESID 127 (L): C 176.766 176.766 176.073 0.693 RESID 127 (L): CA 54.609 54.609 55.883 -1.274 RESID 127 (L): CB 43.963 43.963 41.775 2.188 RESID 127 (L): H 7.300 7.300 7.810 -0.510 RESID 128 (R): N 118.625 118.625 121.316 -2.691 RESID 128 (R): HA 4.475 4.475 4.422 0.053 RESID 128 (R): C 177.113 177.113 176.896 0.217 RESID 128 (R): CA 53.390 53.390 53.942 -0.552 RESID 128 (R): CB 34.612 34.612 33.372 1.240 RESID 128 (R): H 7.929 7.929 8.209 -0.280 RESID 129 (G): N 114.010 114.010 109.510 4.500 RESID 129 (G): C 175.931 175.931 174.977 0.954 RESID 129 (G): CA 45.461 45.461 46.235 -0.774 RESID 129 (G): H 10.649 10.649 8.362 2.287 RESID 130 (D): N 123.975 123.975 122.305 1.670 RESID 130 (D): HA 4.532 4.532 4.348 0.184 RESID 130 (D): C 177.507 177.507 177.284 0.223 RESID 130 (D): CA 57.372 57.372 55.900 1.472 RESID 130 (D): CB 40.903 40.903 40.695 0.208 RESID 130 (D): H 8.540 8.540 8.256 0.284 RESID 131 (D): N 116.806 116.806 121.140 -4.334 RESID 131 (D): HA 4.570 4.570 4.389 0.181 RESID 131 (D): C 179.038 179.038 178.311 0.727 RESID 131 (D): CA 56.983 56.983 56.787 0.196 RESID 131 (D): CB 40.934 40.934 40.781 0.153 RESID 131 (D): H 7.907 7.907 7.680 0.227 RESID 132 (L): N 123.869 123.869 120.153 3.716 RESID 132 (L): HA 3.791 3.791 3.836 -0.045 RESID 132 (L): C 176.343 176.343 178.572 -2.229 RESID 132 (L): CA 59.784 59.784 58.278 1.506 RESID 132 (L): CB 41.768 41.768 41.351 0.417 RESID 132 (L): H 7.542 7.542 7.529 0.013 RESID 133 (Y): N 120.042 120.042 119.014 1.028 RESID 133 (Y): HA 3.996 3.996 4.160 -0.164 RESID 133 (Y): C 177.426 177.426 177.725 -0.299 RESID 133 (Y): CA 62.133 62.133 61.906 0.227 RESID 133 (Y): CB 38.576 38.576 38.481 0.095 RESID 133 (Y): H 7.384 7.384 7.700 -0.316 RESID 134 (N): N 114.936 114.936 116.652 -1.716 RESID 134 (N): HA 4.403 4.403 4.608 -0.205 RESID 134 (N): C 178.703 178.703 178.251 0.452 RESID 134 (N): CA 55.809 55.809 56.244 -0.435 RESID 134 (N): CB 38.208 38.208 38.130 0.078 RESID 134 (N): H 8.399 8.399 8.463 -0.064 RESID 135 (T): N 117.387 117.387 118.150 -0.763 RESID 135 (T): HA 3.920 3.920 4.064 -0.144 RESID 135 (T): C 175.323 175.323 175.825 -0.502 RESID 135 (T): CA 67.402 67.402 66.845 0.557 RESID 135 (T): CB 68.111 68.111 68.811 -0.700 RESID 135 (T): H 8.265 8.265 8.347 -0.082 RESID 136 (V): N 121.207 121.207 121.899 -0.692 RESID 136 (V): HA 3.015 3.015 3.167 -0.152 RESID 136 (V): C 176.457 176.457 177.306 -0.849 RESID 136 (V): CA 68.272 68.272 66.616 1.656 RESID 136 (V): CB 30.941 30.941 29.883 1.058 RESID 136 (V): H 7.595 7.595 7.328 0.267 RESID 137 (E): N 118.266 118.266 118.198 0.068 RESID 137 (E): HA 2.682 2.682 3.835 -1.153 RESID 137 (E): C 177.482 177.482 178.525 -1.043 RESID 137 (E): CA 59.930 59.930 59.075 0.855 RESID 137 (E): CB 29.782 29.782 29.216 0.566 RESID 137 (E): H 8.114 8.114 7.651 0.463 RESID 138 (K): N 116.431 116.431 119.832 -3.401 RESID 138 (K): HA 3.768 3.768 3.974 -0.206 RESID 138 (K): C 179.193 179.193 178.903 0.290 RESID 138 (K): CA 59.040 59.040 59.591 -0.551 RESID 138 (K): CB 32.158 32.158 32.620 -0.462 RESID 138 (K): H 7.133 7.133 7.732 -0.599 RESID 139 (F): N 116.336 116.336 117.101 -0.765 RESID 139 (F): HA 4.010 4.010 4.257 -0.247 RESID 139 (F): C 177.855 177.855 177.449 0.406 RESID 139 (F): CA 62.384 62.384 61.207 1.177 RESID 139 (F): CB 39.352 39.352 39.786 -0.434 RESID 139 (F): H 7.338 7.338 8.346 -1.008 RESID 140 (V): N 116.491 116.491 117.334 -0.843 RESID 140 (V): HA 3.524 3.524 3.436 0.088 RESID 140 (V): C 177.747 177.747 176.678 1.069 RESID 140 (V): CA 65.242 65.242 64.794 0.448 RESID 140 (V): CB 31.390 31.390 31.014 0.376 RESID 140 (V): H 8.332 8.332 7.672 0.660 RESID 141 (N): N 116.956 116.956 114.603 2.353 RESID 141 (N): HA 4.826 4.826 4.565 0.261 RESID 141 (N): C 176.997 176.997 175.954 1.043 RESID 141 (N): CA 53.677 53.677 53.744 -0.067 RESID 141 (N): CB 38.448 38.448 40.190 -1.742 RESID 141 (N): H 7.862 7.862 7.475 0.387 RESID 142 (G): N 107.938 107.938 106.816 1.122 RESID 142 (G): C 174.336 174.336 174.482 -0.146 RESID 142 (G): CA 45.985 45.985 45.555 0.430 RESID 142 (G): H 7.466 7.466 7.144 0.322 RESID 143 (A): N 123.441 123.441 117.957 5.484 RESID 143 (A): HA 4.341 4.341 3.927 0.414 RESID 143 (A): C 178.212 178.212 176.037 2.175 RESID 143 (A): CA 52.826 52.826 52.977 -0.151 RESID 143 (A): CB 19.244 19.244 18.159 1.085 RESID 143 (A): H 7.950 7.950 8.063 -0.113 RESID 144 (K): N 120.149 120.149 118.066 2.083 RESID 144 (K): HA 4.295 4.295 4.484 -0.189 RESID 144 (K): C 176.945 176.945 174.316 2.629 RESID 144 (K): CA 56.519 56.519 55.266 1.253 RESID 144 (K): CB 33.030 33.030 35.050 -2.020 RESID 144 (K): H 8.187 8.187 7.418 0.769 RESID 145 (E): N 120.992 120.992 122.670 -1.678 RESID 145 (E): HA 4.295 4.295 4.623 -0.328 RESID 145 (E): C 177.116 177.116 176.386 0.730 RESID 145 (E): CA 56.903 56.903 55.985 0.918 RESID 145 (E): CB 30.242 30.242 30.486 -0.244 RESID 145 (E): H 8.363 8.363 8.514 -0.151 RESID 146 (G): N 109.467 109.467 114.699 -5.232 RESID 146 (G): C 174.108 174.108 173.444 0.664 RESID 146 (G): CA 45.401 45.401 45.687 -0.285 RESID 146 (G): H 8.371 8.371 8.748 -0.377 RESID 151 (H): HA 4.609 4.609 4.916 -0.307 RESID 151 (H): C 174.258 174.258 174.535 -0.277 RESID 151 (H): CA 56.165 56.165 55.482 0.683 RESID 151 (H): CB 30.833 30.833 29.077 1.756 N HA C CA CB H RESID 3 (L): ----- -0.526 1.156 1.559 -0.877 ----- RESID 4 (A): 5.382 -0.292 3.604 0.349 -1.888 0.297 RESID 5 (T): ----- -0.655 -0.133 1.592 -0.348 ----- RESID 6 (G): -1.635 ----- 0.187 -0.059 ----- 0.546 RESID 7 (S): -1.866 -0.041 -1.531 1.172 -0.235 0.041 RESID 8 (V): 0.632 -0.223 0.291 0.292 -0.242 0.240 RESID 9 (A): 1.902 -0.573 -0.076 1.205 -0.620 -0.092 RESID 10 (P): ----- 0.035 -1.204 -0.190 0.171 ----- RESID 11 (A): -2.162 -0.052 0.673 1.438 -0.064 -0.058 RESID 12 (I): -7.166 -0.033 -0.352 1.758 5.820 -0.670 RESID 13 (T): -2.407 -0.247 -0.928 0.786 0.982 -0.498 RESID 14 (G): -1.584 ----- -2.035 1.418 ----- -1.256 RESID 15 (I): -1.589 0.019 0.209 -1.712 0.100 -0.670 RESID 16 (D): -1.011 0.588 1.677 -0.188 0.627 0.351 RESID 17 (L): -1.524 0.315 -0.632 0.316 1.396 -0.583 RESID 18 (K): -0.936 0.290 -0.919 -2.475 0.028 0.162 RESID 19 (G): 1.568 ----- 1.055 1.071 ----- -0.704 RESID 20 (N): 0.780 -0.077 0.157 -0.016 -1.052 -0.170 RESID 21 (S): -0.906 -0.121 0.404 0.499 0.325 0.022 RESID 22 (V): 1.797 -0.052 1.242 1.841 0.355 0.020 RESID 23 (S): 9.580 0.225 -1.826 0.334 0.689 -0.315 RESID 24 (L): 4.671 -0.003 1.723 0.870 0.931 0.028 RESID 25 (N): -1.478 -0.137 -0.280 -0.838 0.399 -0.151 RESID 26 (D): -0.322 -0.210 0.295 0.517 -1.032 0.014 RESID 27 (F): -0.469 -0.240 -0.698 0.109 -0.381 0.008 RESID 28 (K): -0.438 0.150 0.183 0.570 -0.521 -0.432 RESID 29 (G): 3.396 ----- 0.078 -0.290 ----- 0.311 RESID 30 (K): -0.554 -0.451 1.221 0.936 -0.003 0.783 RESID 31 (Y): -3.646 0.059 -0.319 0.578 2.411 -0.391 RESID 32 (V): -1.953 -0.318 1.203 -0.375 3.508 0.310 RESID 33 (L): -0.169 0.369 -0.489 0.262 2.599 -0.189 RESID 34 (V): 0.387 -0.067 -0.712 0.418 0.174 0.340 RESID 35 (D): -2.781 0.329 -0.825 -1.379 -2.189 -0.241 RESID 36 (F): 4.494 0.134 -0.236 1.069 -0.499 -0.304 RESID 37 (W): -1.017 0.347 -1.094 0.664 -0.308 0.445 RESID 38 (F): -2.882 -0.608 1.368 0.388 -1.028 -0.970 RESID 39 (A): 0.354 -0.256 1.077 1.588 0.970 0.765 RESID 40 (G): -3.043 ----- -1.747 -0.882 ----- 0.444 RESID 41 (C): 3.778 0.028 1.666 0.607 0.441 0.110 RESID 42 (S): ----- -0.086 ----- 0.712 0.030 ----- RESID 43 (W): 8.808 -0.187 2.456 1.455 0.283 ----- RESID 44 (C): 6.166 -0.037 1.579 2.182 2.728 1.781 RESID 45 (R): 0.588 -0.014 3.369 -0.101 -1.785 0.320 RESID 46 (K): 1.904 -0.070 -0.889 0.782 0.084 0.073 RESID 47 (E): -5.191 0.350 -0.369 -2.543 0.568 -0.810 RESID 48 (T): -1.073 -0.149 -1.735 0.705 0.249 0.090 RESID 49 (P): ----- 0.090 1.339 0.247 -0.168 ----- RESID 50 (Y): 0.549 -0.114 0.646 -0.759 0.474 -0.318 RESID 51 (L): 3.561 -0.272 -0.725 0.772 1.137 -0.353 RESID 52 (L): -0.369 0.190 0.160 -0.065 0.848 0.379 RESID 53 (K): -0.244 0.127 0.853 -0.260 0.834 -0.207 RESID 54 (T): -0.038 -0.407 -1.301 0.316 -0.388 -0.517 RESID 55 (Y): -0.162 0.050 -0.096 1.047 0.784 0.651 RESID 56 (N): -3.275 -0.032 0.168 -0.034 0.010 0.522 RESID 57 (A): -2.482 -0.086 2.192 0.523 0.513 -0.160 RESID 58 (F): -3.614 0.343 -0.506 0.419 1.037 -0.165 RESID 59 (K): -0.567 0.409 -0.133 0.053 -1.041 0.884 RESID 60 (D): 0.715 0.988 0.858 -0.855 -0.145 0.184 RESID 61 (K): 2.497 0.262 -0.138 -0.879 -0.059 0.415 RESID 62 (G): ----- ----- 1.040 2.322 ----- ----- RESID 63 (F): 0.532 0.678 0.642 -1.215 0.177 -0.164 RESID 64 (T): -0.393 -0.803 -2.024 0.819 -1.998 -0.463 RESID 65 (I): -7.616 0.258 -0.761 -0.928 1.197 -1.592 RESID 66 (Y): 2.137 0.002 -0.731 -0.558 1.496 0.007 RESID 67 (G): -0.812 ----- 0.099 1.225 ----- 0.630 RESID 68 (V): 8.239 -1.136 -0.747 2.305 0.381 0.297 RESID 69 (S): -1.985 0.864 1.890 -1.922 -0.487 -0.040 RESID 70 (T): -6.781 -0.028 1.621 0.385 -1.306 -0.765 RESID 71 (D): 2.527 -0.538 -0.317 3.168 0.353 1.607 RESID 72 (R): 0.626 -0.055 0.972 0.983 0.269 -0.281 RESID 73 (R): -1.295 0.169 0.332 -0.646 0.353 0.853 RESID 74 (E): 0.613 -0.058 0.306 -0.320 0.087 -0.022 RESID 75 (E): -1.097 -0.046 0.392 0.753 0.734 0.989 RESID 76 (D): -0.953 -0.147 -0.036 0.161 0.052 -1.486 RESID 77 (W): -0.569 -0.135 -1.751 -0.613 -0.559 -0.823 RESID 78 (K): -2.592 -0.159 0.651 1.032 0.925 0.017 RESID 79 (K): -1.299 0.088 -0.307 -0.348 -0.039 -0.194 RESID 80 (A): -2.340 -0.276 -1.212 0.121 0.158 -0.930 RESID 81 (I): -0.481 -0.313 -0.194 1.646 1.802 -0.610 RESID 82 (E): -3.086 0.207 1.296 0.067 0.355 -0.224 RESID 83 (E): 0.258 -0.089 -0.639 -0.105 0.244 0.054 RESID 84 (D): 1.667 -0.170 -0.523 -0.185 -1.081 -0.036 RESID 85 (K): 1.080 -0.255 1.530 -0.648 -0.355 0.412 RESID 86 (S): -1.652 -0.900 2.828 -3.360 -0.623 0.063 RESID 87 (Y): -4.854 0.024 2.570 -0.550 -0.658 -0.760 RESID 88 (W): -4.220 0.105 0.704 1.506 -4.374 -0.684 RESID 89 (N): -1.942 0.504 -0.834 2.353 2.241 -0.794 RESID 90 (Q): 3.672 0.030 1.070 0.686 -1.435 -0.229 RESID 91 (V): -1.318 0.646 1.143 -0.523 1.389 0.545 RESID 92 (L): 2.026 -0.056 1.897 -0.178 1.005 0.351 RESID 93 (L): -2.184 0.175 0.546 -0.359 0.642 0.035 RESID 94 (Q): -0.394 0.077 1.910 -0.742 -0.124 0.436 RESID 95 (K): -1.409 -0.094 0.488 1.494 0.458 -0.193 RESID 96 (D): -0.179 -0.020 -0.640 0.432 -0.003 0.158 RESID 97 (D): -2.266 0.404 -1.224 -1.049 0.625 0.524 RESID 98 (V): -2.141 -0.207 -1.027 1.443 0.749 -1.365 RESID 99 (K): -1.070 0.083 0.228 -0.147 0.268 0.622 RESID 100 (D): -1.226 0.053 1.214 0.409 -0.094 0.402 RESID 101 (V): 1.234 0.479 0.278 0.689 0.350 0.632 RESID 102 (L): -0.730 0.051 1.135 0.943 -0.850 -0.090 RESID 103 (E): -2.807 0.082 1.440 0.579 0.561 0.434 RESID 104 (S): 1.578 0.107 -0.851 0.550 -0.114 0.221 RESID 105 (Y): -1.092 -0.249 -0.679 0.982 1.909 0.189 RESID 106 (C): -1.270 -0.203 0.985 -0.506 -0.612 -0.466 RESID 107 (I): -2.797 -0.827 1.637 3.926 -0.364 0.102 RESID 108 (V): 2.014 -0.133 -0.130 0.044 1.028 0.256 RESID 109 (G): 1.705 ----- -2.310 -0.951 ----- -0.001 RESID 110 (F): -4.663 -0.247 -0.202 0.409 1.074 0.013 RESID 111 (P): ----- 0.329 0.476 -0.077 1.653 ----- RESID 112 (H): 5.950 0.058 0.501 1.187 -1.232 0.580 RESID 113 (I): 4.009 0.650 2.070 1.136 -3.337 0.640 RESID 114 (I): 1.625 0.348 -0.318 -0.305 0.516 -0.198 RESID 115 (L): 0.089 0.193 -1.419 0.335 1.030 -0.147 RESID 116 (V): 3.504 -0.144 -0.699 0.293 -0.400 0.285 RESID 117 (D): -0.127 0.404 0.909 -1.655 0.527 0.669 RESID 118 (P): ----- -0.166 1.174 0.448 0.723 ----- RESID 119 (E): -1.516 0.047 -0.308 -1.105 0.713 -0.381 RESID 120 (G): 1.747 ----- 1.305 0.724 ----- 0.628 RESID 121 (K): 2.330 -0.022 1.029 0.430 -2.261 1.067 RESID 122 (I): -2.218 0.026 0.900 0.217 1.821 -0.165 RESID 123 (V): -9.469 0.708 0.936 -1.335 0.376 0.745 RESID 124 (A): 0.568 0.023 0.184 0.777 1.458 0.221 RESID 125 (K): -1.905 0.495 -2.039 -0.083 1.282 0.658 RESID 126 (E): 1.148 0.078 0.059 -0.811 -1.131 -0.549 RESID 127 (L): -1.627 0.351 0.693 -1.274 2.188 -0.510 RESID 128 (R): -2.691 0.053 0.217 -0.552 1.240 -0.280 RESID 129 (G): 4.500 ----- 0.954 -0.774 ----- 2.287 RESID 130 (D): 1.670 0.184 0.223 1.472 0.208 0.284 RESID 131 (D): -4.334 0.181 0.727 0.196 0.153 0.227 RESID 132 (L): 3.716 -0.045 -2.229 1.506 0.417 0.013 RESID 133 (Y): 1.028 -0.164 -0.299 0.227 0.095 -0.316 RESID 134 (N): -1.716 -0.205 0.452 -0.435 0.078 -0.064 RESID 135 (T): -0.763 -0.144 -0.502 0.557 -0.700 -0.082 RESID 136 (V): -0.692 -0.152 -0.849 1.656 1.058 0.267 RESID 137 (E): 0.068 -1.153 -1.043 0.855 0.566 0.463 RESID 138 (K): -3.401 -0.206 0.290 -0.551 -0.462 -0.599 RESID 139 (F): -0.765 -0.247 0.406 1.177 -0.434 -1.008 RESID 140 (V): -0.843 0.088 1.069 0.448 0.376 0.660 RESID 141 (N): 2.353 0.261 1.043 -0.067 -1.742 0.387 RESID 142 (G): 1.122 ----- -0.146 0.430 ----- 0.322 RESID 143 (A): 5.484 0.414 2.175 -0.151 1.085 -0.113 RESID 144 (K): 2.083 -0.189 2.629 1.253 -2.020 0.769 RESID 145 (E): -1.678 -0.328 0.730 0.918 -0.244 -0.151 RESID 146 (G): -5.232 ----- 0.664 -0.285 ----- -0.377 RESID 151 (H): ----- -0.307 -0.277 0.683 1.756 ----- DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 136 Average Difference: 0.225 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 158 Average Difference: -0.002 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 144 Average Difference: -0.254 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 146 Average Difference: -0.273 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 134 Average Difference: -0.226 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 135 Average Difference: -0.031 +/- 0.585 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.838 -0.846 RESID 2 (S): CA 57.555 57.555 57.449 0.106 RESID 2 (S): CB 64.977 64.977 64.132 0.845 RESID 3 (L): HA 4.439 4.439 4.341 0.098 RESID 3 (L): C 176.631 176.631 176.856 -0.225 RESID 3 (L): CA 54.564 54.564 56.312 -1.748 RESID 3 (L): CB 42.724 42.724 42.451 0.273 RESID 4 (A): N 125.483 125.483 117.660 7.823 RESID 4 (A): HA 4.379 4.379 4.411 -0.032 RESID 4 (A): C 179.642 179.642 176.024 3.618 RESID 4 (A): CA 51.735 51.735 51.428 0.307 RESID 4 (A): CB 19.752 19.752 20.157 -0.405 RESID 4 (A): H 8.483 8.483 7.838 0.645 RESID 5 (T): HA 3.845 3.845 4.577 -0.732 RESID 5 (T): C 175.487 175.487 175.759 -0.272 RESID 5 (T): CA 64.531 64.531 62.354 2.177 RESID 5 (T): CB 68.108 68.108 68.401 -0.293 RESID 6 (G): N 114.298 114.298 116.193 -1.895 RESID 6 (G): C 174.324 174.324 174.358 -0.034 RESID 6 (G): CA 44.835 44.835 44.783 0.052 RESID 6 (G): H 9.511 9.511 9.026 0.485 RESID 7 (S): N 115.270 115.270 118.094 -2.824 RESID 7 (S): HA 4.500 4.500 4.555 -0.055 RESID 7 (S): C 173.315 173.315 174.160 -0.845 RESID 7 (S): CA 58.915 58.915 58.539 0.376 RESID 7 (S): CB 64.308 64.308 64.031 0.277 RESID 7 (S): H 7.736 7.736 7.829 -0.093 RESID 8 (V): N 123.708 123.708 124.976 -1.268 RESID 8 (V): HA 3.832 3.832 4.021 -0.189 RESID 8 (V): C 176.673 176.673 175.532 1.141 RESID 8 (V): CA 63.673 63.673 61.699 1.974 RESID 8 (V): CB 32.222 32.222 32.795 -0.573 RESID 8 (V): H 8.632 8.632 8.423 0.209 RESID 9 (A): N 133.040 133.040 132.101 0.939 RESID 9 (A): HA 4.263 4.263 4.571 -0.308 RESID 9 (A): C 175.404 175.404 175.240 0.164 RESID 9 (A): CA 50.955 50.955 50.189 0.766 RESID 9 (A): CB 18.030 18.030 18.606 -0.576 RESID 9 (A): H 8.448 8.448 8.793 -0.345 RESID 10 (P): HA 4.331 4.331 4.352 -0.021 RESID 10 (P): C 175.071 175.071 175.941 -0.870 RESID 10 (P): CA 62.641 62.641 62.617 0.023 RESID 10 (P): CB 32.324 32.324 32.397 -0.073 RESID 11 (A): N 124.172 124.172 123.818 0.354 RESID 11 (A): HA 4.244 4.244 4.421 -0.177 RESID 11 (A): C 177.688 177.688 177.103 0.585 RESID 11 (A): CA 53.621 53.621 51.502 2.119 RESID 11 (A): CB 19.327 19.327 18.938 0.389 RESID 11 (A): H 8.221 8.221 8.271 -0.050 RESID 12 (I): N 117.815 117.815 124.570 -6.755 RESID 12 (I): HA 4.328 4.328 4.263 0.065 RESID 12 (I): C 175.013 175.013 175.841 -0.828 RESID 12 (I): CA 62.166 62.166 61.422 0.744 RESID 12 (I): CB 44.290 44.290 38.401 5.889 RESID 12 (I): H 7.693 7.693 8.181 -0.488 RESID 13 (T): N 121.186 121.186 121.490 -0.304 RESID 13 (T): HA 4.840 4.840 5.172 -0.332 RESID 13 (T): C 172.625 172.625 173.651 -1.026 RESID 13 (T): CA 62.297 62.297 60.773 1.524 RESID 13 (T): CB 71.585 71.585 70.965 0.620 RESID 13 (T): H 8.363 8.363 8.465 -0.102 RESID 14 (G): N 110.785 110.785 113.096 -2.311 RESID 14 (G): C 170.040 170.040 171.908 -1.868 RESID 14 (G): CA 44.390 44.390 45.041 -0.651 RESID 14 (G): H 7.993 7.993 8.974 -0.981 RESID 15 (I): N 119.088 119.088 121.021 -1.933 RESID 15 (I): HA 5.125 5.125 4.918 0.207 RESID 15 (I): C 176.359 176.359 176.277 0.082 RESID 15 (I): CA 58.614 58.614 60.989 -2.375 RESID 15 (I): CB 38.639 38.639 37.705 0.934 RESID 15 (I): H 7.973 7.973 8.498 -0.525 RESID 16 (D): N 126.633 126.633 127.987 -1.354 RESID 16 (D): HA 5.849 5.849 5.345 0.504 RESID 16 (D): C 179.190 179.190 177.537 1.653 RESID 16 (D): CA 52.880 52.880 53.572 -0.692 RESID 16 (D): CB 42.275 42.275 42.814 -0.539 RESID 16 (D): H 9.335 9.335 8.898 0.437 RESID 17 (L): N 116.648 116.648 118.173 -1.525 RESID 17 (L): HA 4.174 4.174 3.958 0.216 RESID 17 (L): C 178.432 178.432 179.105 -0.673 RESID 17 (L): CA 57.981 57.981 57.535 0.446 RESID 17 (L): CB 42.986 42.986 41.639 1.347 RESID 17 (L): H 8.071 8.071 8.646 -0.575 RESID 18 (K): N 117.401 117.401 117.898 -0.497 RESID 18 (K): HA 4.509 4.509 4.222 0.287 RESID 18 (K): C 176.793 176.793 177.670 -0.877 RESID 18 (K): CA 55.435 55.435 57.800 -2.365 RESID 18 (K): CB 33.063 33.063 33.247 -0.184 RESID 18 (K): H 8.207 8.207 8.501 -0.294 RESID 19 (G): N 108.061 108.061 105.815 2.246 RESID 19 (G): C 174.649 174.649 173.973 0.676 RESID 19 (G): CA 45.597 45.597 44.560 1.037 RESID 19 (G): H 8.099 8.099 8.511 -0.412 RESID 20 (N): N 121.012 121.012 119.906 1.106 RESID 20 (N): HA 4.905 4.905 5.030 -0.125 RESID 20 (N): C 174.827 174.827 174.825 0.002 RESID 20 (N): CA 52.467 52.467 52.521 -0.054 RESID 20 (N): CB 39.676 39.676 40.920 -1.244 RESID 20 (N): H 8.945 8.945 9.240 -0.295 RESID 21 (S): N 117.285 117.285 116.903 0.382 RESID 21 (S): HA 5.000 5.000 5.002 -0.002 RESID 21 (S): C 174.911 174.911 174.598 0.313 RESID 21 (S): CA 58.730 58.730 58.328 0.402 RESID 21 (S): CB 63.162 63.162 62.696 0.466 RESID 21 (S): H 8.740 8.740 8.653 0.087 RESID 22 (V): N 128.665 128.665 127.991 0.674 RESID 22 (V): HA 4.380 4.380 4.408 -0.028 RESID 22 (V): C 176.276 176.276 175.688 0.588 RESID 22 (V): CA 62.953 62.953 62.297 0.655 RESID 22 (V): CB 35.582 35.582 33.532 2.050 RESID 22 (V): H 9.125 9.125 8.818 0.307 RESID 23 (S): N 127.457 127.457 121.038 6.419 RESID 23 (S): HA 5.878 5.878 5.399 0.479 RESID 23 (S): C 174.436 174.436 175.389 -0.953 RESID 23 (S): CA 57.101 57.101 57.051 0.050 RESID 23 (S): CB 66.078 66.078 65.552 0.526 RESID 23 (S): H 8.971 8.971 9.586 -0.615 RESID 24 (L): N 126.734 126.734 124.088 2.646 RESID 24 (L): HA 3.467 3.467 3.903 -0.436 RESID 24 (L): C 179.852 179.852 177.728 2.124 RESID 24 (L): CA 58.203 58.203 56.943 1.260 RESID 24 (L): CB 41.978 41.978 42.200 -0.222 RESID 24 (L): H 8.450 8.450 9.124 -0.674 RESID 25 (N): N 115.642 115.642 116.892 -1.250 RESID 25 (N): HA 4.242 4.242 4.467 -0.225 RESID 25 (N): C 176.246 176.246 176.545 -0.299 RESID 25 (N): CA 55.370 55.370 55.995 -0.625 RESID 25 (N): CB 38.771 38.771 38.448 0.323 RESID 25 (N): H 8.505 8.505 8.771 -0.266 RESID 26 (D): N 119.722 119.722 119.359 0.363 RESID 26 (D): HA 4.205 4.205 4.498 -0.293 RESID 26 (D): C 176.708 176.708 176.367 0.341 RESID 26 (D): CA 56.525 56.525 55.904 0.621 RESID 26 (D): CB 39.280 39.280 40.154 -0.874 RESID 26 (D): H 7.731 7.731 7.825 -0.094 RESID 27 (F): N 116.827 116.827 117.220 -0.393 RESID 27 (F): HA 4.480 4.480 4.582 -0.102 RESID 27 (F): C 174.227 174.227 174.624 -0.397 RESID 27 (F): CA 57.071 57.071 57.093 -0.021 RESID 27 (F): CB 39.719 39.719 39.434 0.285 RESID 27 (F): H 7.390 7.390 7.510 -0.120 RESID 28 (K): N 120.357 120.357 122.064 -1.707 RESID 28 (K): HA 4.387 4.387 4.293 0.094 RESID 28 (K): C 177.845 177.845 176.693 1.152 RESID 28 (K): CA 58.002 58.002 57.621 0.381 RESID 28 (K): CB 32.544 32.544 31.753 0.791 RESID 28 (K): H 6.883 6.883 7.397 -0.514 RESID 29 (G): N 112.653 112.653 111.640 1.013 RESID 29 (G): C 173.799 173.799 173.837 -0.038 RESID 29 (G): CA 44.988 44.988 44.719 0.269 RESID 29 (G): H 8.930 8.930 8.227 0.703 RESID 30 (K): N 120.516 120.516 120.052 0.464 RESID 30 (K): HA 4.635 4.635 4.622 0.013 RESID 30 (K): C 176.505 176.505 175.225 1.280 RESID 30 (K): CA 55.180 55.180 54.583 0.597 RESID 30 (K): CB 34.857 34.857 35.796 -0.939 RESID 30 (K): H 8.098 8.098 7.614 0.484 RESID 31 (Y): N 117.383 117.383 119.707 -2.324 RESID 31 (Y): HA 4.654 4.654 4.789 -0.135 RESID 31 (Y): C 175.551 175.551 175.742 -0.191 RESID 31 (Y): CA 60.165 60.165 58.952 1.214 RESID 31 (Y): CB 41.193 41.193 38.653 2.541 RESID 31 (Y): H 8.263 8.263 8.999 -0.736 RESID 32 (V): N 120.900 120.900 125.461 -4.561 RESID 32 (V): HA 4.439 4.439 4.570 -0.131 RESID 32 (V): C 175.975 175.975 175.052 0.923 RESID 32 (V): CA 59.706 59.706 61.370 -1.664 RESID 32 (V): CB 35.507 35.507 32.420 3.087 RESID 32 (V): H 9.244 9.244 9.101 0.143 RESID 33 (L): N 130.058 130.058 130.492 -0.434 RESID 33 (L): HA 5.173 5.173 4.950 0.223 RESID 33 (L): C 174.693 174.693 175.179 -0.486 RESID 33 (L): CA 53.348 53.348 53.360 -0.012 RESID 33 (L): CB 44.321 44.321 42.326 1.995 RESID 33 (L): H 8.161 8.161 8.505 -0.344 RESID 34 (V): N 129.232 129.232 128.946 0.286 RESID 34 (V): HA 4.982 4.982 4.477 0.505 RESID 34 (V): C 174.285 174.285 174.589 -0.304 RESID 34 (V): CA 61.506 61.506 61.282 0.224 RESID 34 (V): CB 32.378 32.378 32.169 0.209 RESID 34 (V): H 9.296 9.296 8.908 0.388 RESID 35 (D): N 123.675 123.675 128.740 -5.065 RESID 35 (D): HA 5.349 5.349 4.908 0.441 RESID 35 (D): C 174.258 174.258 175.285 -1.027 RESID 35 (D): CA 51.054 51.054 53.749 -2.695 RESID 35 (D): CB 40.462 40.462 42.319 -1.857 RESID 35 (D): H 8.015 8.015 8.108 -0.093 RESID 36 (F): N 126.959 126.959 124.903 2.056 RESID 36 (F): HA 5.935 5.935 5.043 0.892 RESID 36 (F): C 175.432 175.432 175.448 -0.016 RESID 36 (F): CA 58.095 58.095 58.151 -0.056 RESID 36 (F): CB 40.030 40.030 39.740 0.290 RESID 36 (F): H 9.171 9.171 9.200 -0.029 RESID 37 (W): N 120.839 120.839 122.967 -2.128 RESID 37 (W): HA 5.757 5.757 5.106 0.651 RESID 37 (W): C 172.412 172.412 172.917 -0.505 RESID 37 (W): CA 55.909 55.909 56.342 -0.433 RESID 37 (W): CB 32.680 32.680 31.891 0.789 RESID 37 (W): H 9.280 9.280 9.429 -0.149 RESID 38 (F): N 109.215 109.215 112.379 -3.164 RESID 38 (F): HA 3.933 3.933 4.369 -0.436 RESID 38 (F): C 176.141 176.141 174.265 1.876 RESID 38 (F): CA 57.011 57.011 55.926 1.085 RESID 38 (F): CB 39.619 39.619 40.747 -1.128 RESID 38 (F): H 7.062 7.062 7.622 -0.560 RESID 39 (A): N 125.193 125.193 123.754 1.439 RESID 39 (A): HA 4.065 4.065 3.965 0.100 RESID 39 (A): C 179.349 179.349 179.045 0.304 RESID 39 (A): CA 56.064 56.064 54.144 1.920 RESID 39 (A): CB 19.897 19.897 19.021 0.875 RESID 39 (A): H 10.355 10.355 8.757 1.598 RESID 40 (G): N 103.437 103.437 105.818 -2.381 RESID 40 (G): C 172.732 172.732 172.875 -0.143 RESID 40 (G): CA 44.936 44.936 44.702 0.234 RESID 40 (G): H 8.583 8.583 9.037 -0.454 RESID 41 (C): N 124.859 124.859 118.930 5.929 RESID 41 (C): HA 4.404 4.404 4.640 -0.236 RESID 41 (C): C 176.620 176.620 174.879 1.741 RESID 41 (C): CA 58.375 58.375 56.809 1.566 RESID 41 (C): CB 28.376 28.376 29.670 -1.294 RESID 41 (C): H 6.946 6.946 7.506 -0.560 RESID 42 (S): HA 4.040 4.040 4.423 -0.383 RESID 42 (S): CA 61.552 61.552 59.455 2.097 RESID 42 (S): CB 62.675 62.675 62.807 -0.132 RESID 43 (W): N 129.748 129.748 122.513 7.235 RESID 43 (W): HA 4.549 4.549 4.626 -0.077 RESID 43 (W): C 180.400 180.400 178.625 1.775 RESID 43 (W): CA 60.249 60.249 59.398 0.851 RESID 43 (W): CB 29.592 29.592 30.148 -0.556 RESID 44 (C): N 124.462 124.462 117.315 7.147 RESID 44 (C): HA 4.251 4.251 4.704 -0.453 RESID 44 (C): C 178.643 178.643 176.618 2.025 RESID 44 (C): CA 64.849 64.849 61.017 3.832 RESID 44 (C): CB 29.422 29.422 27.843 1.579 RESID 44 (C): H 9.591 9.591 8.132 1.459 RESID 45 (R): N 117.248 117.248 120.241 -2.993 RESID 45 (R): HA 4.176 4.176 4.266 -0.090 RESID 45 (R): C 180.302 180.302 177.396 2.906 RESID 45 (R): CA 56.943 56.943 57.515 -0.572 RESID 45 (R): CB 27.631 27.631 29.788 -2.157 RESID 45 (R): H 7.955 7.955 7.854 0.101 RESID 46 (K): N 120.318 120.318 118.960 1.358 RESID 46 (K): HA 4.272 4.272 4.305 -0.033 RESID 46 (K): C 177.755 177.755 178.466 -0.711 RESID 46 (K): CA 58.769 58.769 58.895 -0.126 RESID 46 (K): CB 33.157 33.157 32.867 0.290 RESID 46 (K): H 8.129 8.129 8.030 0.099 RESID 47 (E): N 114.278 114.278 118.254 -3.976 RESID 47 (E): HA 4.891 4.891 4.635 0.256 RESID 47 (E): C 178.701 178.701 178.468 0.233 RESID 47 (E): CA 56.554 56.554 58.335 -1.781 RESID 47 (E): CB 29.766 29.766 29.299 0.467 RESID 47 (E): H 7.386 7.386 7.961 -0.575 RESID 48 (T): N 115.665 115.665 117.681 -2.016 RESID 48 (T): HA 4.048 4.048 4.104 -0.056 RESID 48 (T): C 172.392 172.392 174.038 -1.646 RESID 48 (T): CA 69.426 69.426 69.094 0.332 RESID 48 (T): CB 66.906 66.906 66.748 0.158 RESID 48 (T): H 7.810 7.810 7.683 0.127 RESID 49 (P): HA 4.289 4.289 4.216 0.073 RESID 49 (P): C 179.828 179.828 178.634 1.194 RESID 49 (P): CA 66.599 66.599 66.370 0.229 RESID 49 (P): CB 31.034 31.034 31.215 -0.181 RESID 50 (Y): N 116.950 116.950 116.450 0.500 RESID 50 (Y): HA 4.138 4.138 4.300 -0.162 RESID 50 (Y): C 179.488 179.488 178.655 0.833 RESID 50 (Y): CA 61.135 61.135 61.839 -0.704 RESID 50 (Y): CB 38.301 38.301 37.821 0.480 RESID 50 (Y): H 7.071 7.071 7.288 -0.217 RESID 51 (L): N 123.989 123.989 120.141 3.848 RESID 51 (L): HA 3.670 3.670 3.845 -0.175 RESID 51 (L): C 178.072 178.072 178.865 -0.793 RESID 51 (L): CA 58.676 58.676 57.835 0.841 RESID 51 (L): CB 42.617 42.617 41.312 1.305 RESID 51 (L): H 8.243 8.243 8.849 -0.606 RESID 52 (L): N 119.857 119.857 120.630 -0.773 RESID 52 (L): HA 4.327 4.327 4.226 0.101 RESID 52 (L): C 178.704 178.704 178.229 0.475 RESID 52 (L): CA 58.575 58.575 58.514 0.061 RESID 52 (L): CB 42.738 42.738 41.721 1.017 RESID 52 (L): H 9.085 9.085 8.563 0.522 RESID 53 (K): N 118.658 118.658 119.006 -0.348 RESID 53 (K): HA 4.109 4.109 3.954 0.155 RESID 53 (K): C 179.786 179.786 178.995 0.791 RESID 53 (K): CA 59.721 59.721 60.076 -0.355 RESID 53 (K): CB 33.159 33.159 32.294 0.865 RESID 53 (K): H 7.807 7.807 8.226 -0.419 RESID 54 (T): N 116.869 116.869 116.695 0.174 RESID 54 (T): HA 3.965 3.965 4.380 -0.415 RESID 54 (T): C 175.328 175.328 176.732 -1.404 RESID 54 (T): CA 67.683 67.683 67.085 0.598 RESID 54 (T): CB 68.452 68.452 69.142 -0.690 RESID 54 (T): H 7.771 7.771 8.174 -0.403 RESID 55 (Y): N 122.202 122.202 122.323 -0.121 RESID 55 (Y): HA 4.272 4.272 4.272 0.000 RESID 55 (Y): C 176.809 176.809 177.385 -0.576 RESID 55 (Y): CA 62.737 62.737 61.738 0.999 RESID 55 (Y): CB 39.280 39.280 38.582 0.698 RESID 55 (Y): H 9.145 9.145 8.743 0.402 RESID 56 (N): N 113.858 113.858 117.585 -3.727 RESID 56 (N): HA 4.263 4.263 4.312 -0.049 RESID 56 (N): C 177.427 177.427 177.044 0.383 RESID 56 (N): CA 55.930 55.930 56.169 -0.239 RESID 56 (N): CB 37.954 37.954 38.211 -0.257 RESID 56 (N): H 8.850 8.850 8.668 0.182 RESID 57 (A): N 118.829 118.829 119.627 -0.798 RESID 57 (A): HA 4.064 4.064 4.044 0.020 RESID 57 (A): C 180.445 180.445 177.651 2.794 RESID 57 (A): CA 54.351 54.351 53.882 0.469 RESID 57 (A): CB 19.194 19.194 18.560 0.634 RESID 57 (A): H 7.436 7.436 7.645 -0.209 RESID 58 (F): N 112.082 112.082 113.839 -1.757 RESID 58 (F): HA 4.921 4.921 4.661 0.260 RESID 58 (F): C 176.999 176.999 175.370 1.629 RESID 58 (F): CA 58.067 58.067 57.285 0.782 RESID 58 (F): CB 40.490 40.490 39.496 0.994 RESID 58 (F): H 7.480 7.480 7.552 -0.072 RESID 59 (K): N 120.666 120.666 120.860 -0.194 RESID 59 (K): HA 4.803 4.803 3.853 0.950 RESID 59 (K): C 177.157 177.157 177.488 -0.331 RESID 59 (K): CA 59.081 59.081 59.525 -0.444 RESID 59 (K): CB 30.568 30.568 31.782 -1.214 RESID 59 (K): H 8.411 8.411 7.643 0.768 RESID 60 (D): N 118.908 118.908 117.992 0.916 RESID 60 (D): HA 5.125 5.125 4.535 0.590 RESID 60 (D): C 176.889 176.889 177.078 -0.189 RESID 60 (D): CA 54.649 54.649 55.619 -0.970 RESID 60 (D): CB 40.712 40.712 40.198 0.514 RESID 60 (D): H 8.574 8.574 8.567 0.007 RESID 61 (K): N 121.021 121.021 120.227 0.794 RESID 61 (K): HA 4.714 4.714 4.488 0.226 RESID 61 (K): C 175.968 175.968 178.227 -2.259 RESID 61 (K): CA 55.137 55.137 56.318 -1.181 RESID 61 (K): CB 33.078 33.078 33.272 -0.194 RESID 61 (K): H 8.278 8.278 7.676 0.602 RESID 62 (G): C 173.837 173.837 173.290 0.547 RESID 62 (G): CA 47.050 47.050 45.010 2.040 RESID 63 (F): N 120.476 120.476 121.706 -1.230 RESID 63 (F): HA 6.033 6.033 5.680 0.353 RESID 63 (F): C 173.613 173.613 173.182 0.431 RESID 63 (F): CA 55.850 55.850 56.760 -0.910 RESID 63 (F): CB 42.675 42.675 43.023 -0.348 RESID 63 (F): H 7.413 7.413 8.266 -0.853 RESID 64 (T): N 119.903 119.903 119.611 0.292 RESID 64 (T): HA 4.097 4.097 4.613 -0.516 RESID 64 (T): C 170.397 170.397 172.030 -1.633 RESID 64 (T): CA 60.261 60.261 61.146 -0.885 RESID 64 (T): CB 69.507 69.507 72.559 -3.053 RESID 64 (T): H 7.665 7.665 8.190 -0.525 RESID 65 (I): N 117.277 117.277 125.455 -8.178 RESID 65 (I): HA 4.476 4.476 4.131 0.345 RESID 65 (I): C 173.056 173.056 174.092 -1.036 RESID 65 (I): CA 59.708 59.708 61.195 -1.487 RESID 65 (I): CB 39.845 39.845 38.848 0.997 RESID 65 (I): H 7.321 7.321 8.771 -1.450 RESID 66 (Y): N 131.968 131.968 129.210 2.758 RESID 66 (Y): HA 5.247 5.247 5.086 0.161 RESID 66 (Y): C 174.074 174.074 174.907 -0.833 RESID 66 (Y): CA 54.965 54.965 54.832 0.133 RESID 66 (Y): CB 41.117 41.117 39.844 1.273 RESID 66 (Y): H 9.038 9.038 9.106 -0.068 RESID 67 (G): N 114.364 114.364 115.657 -1.293 RESID 67 (G): C 172.461 172.461 172.579 -0.118 RESID 67 (G): CA 45.000 45.000 44.571 0.429 RESID 67 (G): H 9.188 9.188 9.274 -0.086 RESID 68 (V): N 126.938 126.938 127.604 -0.666 RESID 68 (V): HA 4.136 4.136 4.001 0.135 RESID 68 (V): C 173.822 173.822 174.329 -0.507 RESID 68 (V): CA 61.498 61.498 61.796 -0.298 RESID 68 (V): CB 33.558 33.558 32.185 1.373 RESID 68 (V): H 9.309 9.309 8.994 0.315 RESID 69 (S): N 118.813 118.813 122.631 -3.818 RESID 69 (S): HA 5.527 5.527 5.440 0.087 RESID 69 (S): C 175.753 175.753 173.276 2.477 RESID 69 (S): CA 54.407 54.407 55.607 -1.200 RESID 69 (S): CB 63.630 63.630 64.761 -1.131 RESID 69 (S): H 8.124 8.124 8.763 -0.639 RESID 70 (T): N 113.861 113.861 122.234 -8.373 RESID 70 (T): HA 4.381 4.381 4.435 -0.054 RESID 70 (T): C 175.001 175.001 173.604 1.397 RESID 70 (T): CA 60.259 60.259 60.224 0.035 RESID 70 (T): CB 67.291 67.291 68.783 -1.492 RESID 70 (T): H 7.656 7.656 8.092 -0.436 RESID 71 (D): N 125.133 125.133 121.948 3.185 RESID 71 (D): HA 4.070 4.070 4.388 -0.318 RESID 71 (D): C 175.685 175.685 176.810 -1.125 RESID 71 (D): CA 57.612 57.612 55.140 2.472 RESID 71 (D): CB 42.369 42.369 42.276 0.093 RESID 71 (D): H 8.931 8.931 7.216 1.715 RESID 72 (R): N 118.814 118.814 119.751 -0.937 RESID 72 (R): HA 4.195 4.195 4.168 0.027 RESID 72 (R): C 177.300 177.300 176.254 1.046 RESID 72 (R): CA 56.809 56.809 57.721 -0.912 RESID 72 (R): CB 31.111 31.111 30.534 0.577 RESID 72 (R): H 8.057 8.057 8.493 -0.436 RESID 73 (R): N 118.174 118.174 119.173 -0.999 RESID 73 (R): HA 4.754 4.754 4.545 0.209 RESID 73 (R): C 176.503 176.503 175.708 0.795 RESID 73 (R): CA 54.536 54.536 54.550 -0.014 RESID 73 (R): CB 31.028 31.028 32.184 -1.156 RESID 73 (R): H 8.639 8.639 7.668 0.971 RESID 74 (E): N 127.609 127.609 126.093 1.516 RESID 74 (E): HA 4.079 4.079 4.160 -0.081 RESID 74 (E): C 178.107 178.107 177.556 0.551 RESID 74 (E): CA 59.785 59.785 60.283 -0.498 RESID 74 (E): CB 30.098 30.098 29.815 0.283 RESID 74 (E): H 9.129 9.129 9.065 0.064 RESID 75 (E): N 117.874 117.874 117.963 -0.089 RESID 75 (E): HA 4.100 4.100 4.045 0.055 RESID 75 (E): C 178.993 178.993 178.849 0.144 RESID 75 (E): CA 60.127 60.127 60.342 -0.215 RESID 75 (E): CB 29.291 29.291 28.857 0.434 RESID 75 (E): H 9.745 9.745 8.713 1.032 RESID 76 (D): N 119.182 119.182 119.612 -0.430 RESID 76 (D): HA 4.366 4.366 4.476 -0.110 RESID 76 (D): C 178.107 178.107 177.733 0.374 RESID 76 (D): CA 56.973 56.973 57.198 -0.225 RESID 76 (D): CB 40.520 40.520 40.537 -0.017 RESID 76 (D): H 7.004 7.004 8.358 -1.354 RESID 77 (W): N 123.008 123.008 122.671 0.337 RESID 77 (W): HA 4.149 4.149 4.066 0.083 RESID 77 (W): C 176.236 176.236 178.142 -1.906 RESID 77 (W): CA 60.483 60.483 61.451 -0.968 RESID 77 (W): CB 28.535 28.535 29.245 -0.710 RESID 77 (W): H 7.112 7.112 7.980 -0.868 RESID 78 (K): N 115.727 115.727 118.133 -2.406 RESID 78 (K): HA 3.245 3.245 3.532 -0.287 RESID 78 (K): C 179.426 179.426 178.892 0.534 RESID 78 (K): CA 60.432 60.432 59.301 1.131 RESID 78 (K): CB 32.745 32.745 31.761 0.984 RESID 78 (K): H 8.431 8.431 8.542 -0.111 RESID 79 (K): N 118.321 118.321 119.929 -1.608 RESID 79 (K): HA 4.020 4.020 3.927 0.093 RESID 79 (K): C 178.239 178.239 178.691 -0.452 RESID 79 (K): CA 59.067 59.067 59.399 -0.332 RESID 79 (K): CB 32.463 32.463 32.496 -0.033 RESID 79 (K): H 7.690 7.690 7.942 -0.252 RESID 80 (A): N 120.679 120.679 121.839 -1.160 RESID 80 (A): HA 4.155 4.155 4.300 -0.145 RESID 80 (A): C 178.811 178.811 179.549 -0.738 RESID 80 (A): CA 55.087 55.087 55.242 -0.155 RESID 80 (A): CB 18.758 18.758 18.474 0.284 RESID 80 (A): H 7.560 7.560 8.422 -0.862 RESID 81 (I): N 118.019 118.019 118.868 -0.849 RESID 81 (I): HA 3.402 3.402 3.802 -0.400 RESID 81 (I): C 178.113 178.113 178.387 -0.274 RESID 81 (I): CA 64.520 64.520 64.737 -0.217 RESID 81 (I): CB 38.204 38.204 37.535 0.669 RESID 81 (I): H 7.514 7.514 7.670 -0.156 RESID 82 (E): N 117.252 117.252 120.638 -3.386 RESID 82 (E): HA 4.094 4.094 3.914 0.180 RESID 82 (E): C 179.558 179.558 178.552 1.006 RESID 82 (E): CA 58.580 58.580 59.661 -1.081 RESID 82 (E): CB 29.383 29.383 29.411 -0.028 RESID 82 (E): H 7.401 7.401 8.008 -0.608 RESID 83 (E): N 119.340 119.340 119.301 0.039 RESID 83 (E): HA 3.898 3.898 4.000 -0.102 RESID 83 (E): C 178.740 178.740 178.948 -0.208 RESID 83 (E): CA 58.999 58.999 59.377 -0.377 RESID 83 (E): CB 29.920 29.920 29.868 0.052 RESID 83 (E): H 8.191 8.191 7.788 0.403 RESID 84 (D): N 118.449 118.449 115.538 2.911 RESID 84 (D): HA 4.274 4.274 4.450 -0.176 RESID 84 (D): C 175.597 175.597 176.872 -1.275 RESID 84 (D): CA 55.047 55.047 54.252 0.795 RESID 84 (D): CB 39.896 39.896 40.839 -0.943 RESID 84 (D): H 8.252 8.252 8.255 -0.003 RESID 85 (K): N 116.410 116.410 114.747 1.663 RESID 85 (K): HA 3.173 3.173 3.218 -0.045 RESID 85 (K): C 176.856 176.856 175.426 1.430 RESID 85 (K): CA 55.973 55.973 56.078 -0.105 RESID 85 (K): CB 28.868 28.868 28.928 -0.060 RESID 85 (K): H 7.890 7.890 7.911 -0.021 RESID 86 (S): N 112.295 112.295 115.776 -3.481 RESID 86 (S): HA 3.139 3.139 3.651 -0.512 RESID 86 (S): C 175.805 175.805 173.087 2.718 RESID 86 (S): CA 53.637 53.637 57.851 -4.214 RESID 86 (S): CB 60.736 60.736 61.267 -0.531 RESID 86 (S): H 7.327 7.327 8.424 -1.097 RESID 87 (Y): N 120.962 120.962 127.491 -6.529 RESID 87 (Y): HA 4.305 4.305 4.342 -0.037 RESID 87 (Y): C 177.064 177.064 174.319 2.745 RESID 87 (Y): CA 57.223 57.223 56.557 0.666 RESID 87 (Y): CB 36.353 36.353 37.015 -0.662 RESID 87 (Y): H 6.933 6.933 7.733 -0.800 RESID 88 (W): N 118.597 118.597 120.713 -2.116 RESID 88 (W): HA 4.851 4.851 4.569 0.282 RESID 88 (W): C 175.456 175.456 174.175 1.281 RESID 88 (W): CA 56.236 56.236 55.145 1.091 RESID 88 (W): CB 25.727 25.727 29.120 -3.393 RESID 88 (W): H 6.552 6.552 7.015 -0.463 RESID 89 (N): N 118.067 118.067 120.978 -2.911 RESID 89 (N): HA 5.049 5.049 4.906 0.143 RESID 89 (N): C 173.773 173.773 174.932 -1.159 RESID 89 (N): CA 55.456 55.456 53.542 1.914 RESID 89 (N): CB 39.197 39.197 38.440 0.757 RESID 89 (N): H 7.864 7.864 8.781 -0.917 RESID 90 (Q): N 125.392 125.392 122.390 3.002 RESID 90 (Q): HA 5.497 5.497 5.392 0.105 RESID 90 (Q): C 176.491 176.491 174.935 1.556 RESID 90 (Q): CA 55.460 55.460 54.743 0.717 RESID 90 (Q): CB 31.227 31.227 33.316 -2.089 RESID 90 (Q): H 7.904 7.904 8.379 -0.475 RESID 91 (V): N 114.434 114.434 116.098 -1.664 RESID 91 (V): HA 5.480 5.480 5.018 0.462 RESID 91 (V): C 174.248 174.248 172.988 1.260 RESID 91 (V): CA 59.006 59.006 59.630 -0.624 RESID 91 (V): CB 36.638 36.638 35.255 1.383 RESID 91 (V): H 9.585 9.585 9.219 0.366 RESID 92 (L): N 126.910 126.910 125.754 1.156 RESID 92 (L): HA 4.069 4.069 4.580 -0.511 RESID 92 (L): C 177.696 177.696 175.759 1.937 RESID 92 (L): CA 52.844 52.844 52.548 0.296 RESID 92 (L): CB 42.947 42.947 42.406 0.541 RESID 92 (L): H 8.941 8.941 8.803 0.138 RESID 93 (L): N 125.673 125.673 128.436 -2.763 RESID 93 (L): HA 4.400 4.400 4.348 0.052 RESID 93 (L): C 177.291 177.291 177.109 0.182 RESID 93 (L): CA 54.951 54.951 55.581 -0.630 RESID 93 (L): CB 43.179 43.179 42.372 0.807 RESID 93 (L): H 8.038 8.038 8.649 -0.611 RESID 94 (Q): N 122.206 122.206 120.319 1.887 RESID 94 (Q): HA 4.237 4.237 4.458 -0.221 RESID 94 (Q): C 178.246 178.246 176.731 1.515 RESID 94 (Q): CA 55.775 55.775 55.059 0.716 RESID 94 (Q): CB 29.255 29.255 29.798 -0.543 RESID 94 (Q): H 9.298 9.298 8.789 0.509 RESID 95 (K): N 122.668 122.668 119.080 3.588 RESID 95 (K): HA 3.966 3.966 4.105 -0.139 RESID 95 (K): C 178.787 178.787 176.464 2.323 RESID 95 (K): CA 60.072 60.072 58.715 1.357 RESID 95 (K): CB 32.465 32.465 31.744 0.721 RESID 95 (K): H 8.645 8.645 8.780 -0.135 RESID 96 (D): N 116.775 116.775 119.328 -2.553 RESID 96 (D): HA 4.580 4.580 4.554 0.026 RESID 96 (D): C 176.220 176.220 178.279 -2.059 RESID 96 (D): CA 56.346 56.346 56.916 -0.570 RESID 96 (D): CB 40.557 40.557 40.779 -0.223 RESID 96 (D): H 8.606 8.606 8.156 0.450 RESID 97 (D): N 118.213 118.213 120.082 -1.869 RESID 97 (D): HA 4.927 4.927 4.506 0.421 RESID 97 (D): C 176.954 176.954 178.028 -1.074 RESID 97 (D): CA 55.359 55.359 56.025 -0.666 RESID 97 (D): CB 42.324 42.324 40.583 1.741 RESID 97 (D): H 7.988 7.988 8.131 -0.143 RESID 98 (V): N 118.907 118.907 120.684 -1.777 RESID 98 (V): HA 3.416 3.416 3.604 -0.188 RESID 98 (V): C 176.470 176.470 177.564 -1.094 RESID 98 (V): CA 67.778 67.778 66.587 1.191 RESID 98 (V): CB 32.391 32.391 31.513 0.878 RESID 98 (V): H 7.098 7.098 7.742 -0.644 RESID 99 (K): N 117.909 117.909 119.105 -1.196 RESID 99 (K): HA 3.943 3.943 3.902 0.041 RESID 99 (K): C 178.762 178.762 178.690 0.072 RESID 99 (K): CA 60.145 60.145 59.275 0.870 RESID 99 (K): CB 32.012 32.012 31.181 0.831 RESID 99 (K): H 8.304 8.304 7.490 0.814 RESID 100 (D): N 117.843 117.843 119.742 -1.899 RESID 100 (D): HA 4.478 4.478 4.423 0.055 RESID 100 (D): C 179.694 179.694 178.607 1.087 RESID 100 (D): CA 57.526 57.526 57.106 0.420 RESID 100 (D): CB 40.828 40.828 40.661 0.167 RESID 100 (D): H 8.024 8.024 7.734 0.290 RESID 101 (V): N 122.202 122.202 120.709 1.493 RESID 101 (V): HA 3.995 3.995 3.915 0.080 RESID 101 (V): C 178.533 178.533 178.822 -0.289 RESID 101 (V): CA 67.002 67.002 66.392 0.609 RESID 101 (V): CB 32.037 32.037 31.881 0.156 RESID 101 (V): H 8.205 8.205 7.819 0.386 RESID 102 (L): N 118.798 118.798 118.079 0.719 RESID 102 (L): HA 3.780 3.780 3.859 -0.079 RESID 102 (L): C 180.254 180.254 178.780 1.474 RESID 102 (L): CA 58.941 58.941 57.715 1.226 RESID 102 (L): CB 40.439 40.439 41.454 -1.015 RESID 102 (L): H 8.422 8.422 8.383 0.039 RESID 103 (E): N 116.915 116.915 119.929 -3.014 RESID 103 (E): HA 4.135 4.135 3.974 0.161 RESID 103 (E): C 180.910 180.910 179.311 1.599 RESID 103 (E): CA 59.403 59.403 59.205 0.199 RESID 103 (E): CB 29.731 29.731 30.075 -0.344 RESID 103 (E): H 8.262 8.262 7.738 0.524 RESID 104 (S): N 117.866 117.866 116.515 1.351 RESID 104 (S): HA 4.216 4.216 4.110 0.106 RESID 104 (S): C 175.455 175.455 176.875 -1.420 RESID 104 (S): CA 62.019 62.019 61.743 0.276 RESID 104 (S): CB 62.891 62.891 63.174 -0.283 RESID 104 (S): H 8.544 8.544 8.756 -0.212 RESID 105 (Y): N 117.278 117.278 119.807 -2.529 RESID 105 (Y): HA 4.272 4.272 4.503 -0.231 RESID 105 (Y): C 174.750 174.750 175.058 -0.308 RESID 105 (Y): CA 59.859 59.859 59.253 0.606 RESID 105 (Y): CB 39.711 39.711 37.503 2.208 RESID 105 (Y): H 7.691 7.691 7.839 -0.148 RESID 106 (C): N 116.897 116.897 116.058 0.839 RESID 106 (C): HA 3.895 3.895 4.051 -0.156 RESID 106 (C): C 174.056 174.056 173.714 0.342 RESID 106 (C): CA 59.610 59.610 60.011 -0.401 RESID 106 (C): CB 25.032 25.032 24.733 0.299 RESID 106 (C): H 7.862 7.862 8.330 -0.468 RESID 107 (I): N 118.885 118.885 122.328 -3.443 RESID 107 (I): HA 3.339 3.339 3.549 -0.210 RESID 107 (I): C 176.793 176.793 175.560 1.233 RESID 107 (I): CA 62.745 62.745 61.109 1.636 RESID 107 (I): CB 38.079 38.079 37.345 0.734 RESID 107 (I): H 7.707 7.707 7.615 0.092 RESID 108 (V): N 123.983 123.983 127.002 -3.019 RESID 108 (V): HA 4.274 4.274 4.087 0.187 RESID 108 (V): C 175.476 175.476 176.097 -0.621 RESID 108 (V): CA 61.624 61.624 62.209 -0.585 RESID 108 (V): CB 33.008 33.008 32.596 0.412 RESID 108 (V): H 8.656 8.656 8.165 0.491 RESID 109 (G): N 110.120 110.120 107.588 2.532 RESID 109 (G): C 169.982 169.982 171.914 -1.932 RESID 109 (G): CA 44.603 44.603 45.088 -0.485 RESID 109 (G): H 7.500 7.500 7.224 0.276 RESID 110 (F): N 115.276 115.276 118.100 -2.824 RESID 110 (F): HA 4.774 4.774 5.195 -0.421 RESID 110 (F): C 174.361 174.361 174.356 0.005 RESID 110 (F): CA 55.687 55.687 55.243 0.444 RESID 110 (F): CB 41.951 41.951 41.080 0.871 RESID 110 (F): H 8.203 8.203 8.216 -0.013 RESID 111 (P): HA 5.359 5.359 4.996 0.363 RESID 111 (P): C 175.691 175.691 175.608 0.083 RESID 111 (P): CA 63.157 63.157 63.073 0.084 RESID 111 (P): CB 35.304 35.304 33.239 2.065 RESID 112 (H): N 123.708 123.708 121.854 1.854 RESID 112 (H): HA 4.963 4.963 4.998 -0.035 RESID 112 (H): C 173.649 173.649 173.893 -0.244 RESID 112 (H): CA 57.074 57.074 55.045 2.029 RESID 112 (H): CB 32.197 32.197 31.537 0.660 RESID 112 (H): H 8.952 8.952 8.391 0.561 RESID 113 (I): N 128.596 128.596 127.647 0.949 RESID 113 (I): HA 5.697 5.697 4.992 0.705 RESID 113 (I): C 176.130 176.130 174.351 1.779 RESID 113 (I): CA 60.995 60.995 59.930 1.065 RESID 113 (I): CB 38.055 38.055 41.031 -2.976 RESID 113 (I): H 8.808 8.808 8.042 0.766 RESID 114 (I): N 119.668 119.668 120.314 -0.646 RESID 114 (I): HA 4.973 4.973 4.936 0.037 RESID 114 (I): C 173.186 173.186 173.470 -0.284 RESID 114 (I): CA 58.730 58.730 59.107 -0.377 RESID 114 (I): CB 42.540 42.540 42.200 0.341 RESID 114 (I): H 8.721 8.721 8.727 -0.006 RESID 115 (L): N 122.770 122.770 126.038 -3.268 RESID 115 (L): HA 5.275 5.275 4.791 0.484 RESID 115 (L): C 173.601 173.601 174.890 -1.289 RESID 115 (L): CA 53.782 53.782 53.479 0.303 RESID 115 (L): CB 46.134 46.134 43.675 2.459 RESID 115 (L): H 8.665 8.665 8.948 -0.283 RESID 116 (V): N 130.411 130.411 126.926 3.485 RESID 116 (V): HA 4.858 4.858 5.027 -0.169 RESID 116 (V): C 174.565 174.565 176.136 -1.571 RESID 116 (V): CA 60.804 60.804 60.195 0.609 RESID 116 (V): CB 33.915 33.915 33.191 0.724 RESID 116 (V): H 9.472 9.472 9.161 0.311 RESID 117 (D): N 127.896 127.896 126.752 1.144 RESID 117 (D): HA 4.392 4.392 4.887 -0.495 RESID 117 (D): C 176.567 176.567 175.967 0.600 RESID 117 (D): CA 52.600 52.600 52.148 0.452 RESID 117 (D): CB 40.584 40.584 40.821 -0.236 RESID 117 (D): H 9.429 9.429 8.874 0.555 RESID 118 (P): HA 4.194 4.194 4.411 -0.217 RESID 118 (P): C 177.534 177.534 177.382 0.152 RESID 118 (P): CA 65.165 65.165 64.951 0.214 RESID 118 (P): CB 32.813 32.813 31.760 1.053 RESID 119 (E): N 114.015 114.015 115.231 -1.216 RESID 119 (E): HA 4.339 4.339 4.260 0.079 RESID 119 (E): C 176.722 176.722 177.160 -0.438 RESID 119 (E): CA 55.639 55.639 56.190 -0.551 RESID 119 (E): CB 30.577 30.577 29.960 0.617 RESID 119 (E): H 7.733 7.733 8.672 -0.939 RESID 120 (G): N 108.218 108.218 108.344 -0.126 RESID 120 (G): C 174.110 174.110 173.590 0.520 RESID 120 (G): CA 45.396 45.396 45.503 -0.107 RESID 120 (G): H 8.588 8.588 8.182 0.406 RESID 121 (K): N 121.778 121.778 119.341 2.437 RESID 121 (K): HA 4.859 4.859 5.051 -0.192 RESID 121 (K): C 176.458 176.458 175.882 0.576 RESID 121 (K): CA 54.962 54.962 54.168 0.794 RESID 121 (K): CB 33.452 33.452 35.166 -1.714 RESID 121 (K): H 8.600 8.600 8.792 -0.192 RESID 122 (I): N 122.058 122.058 124.701 -2.643 RESID 122 (I): HA 4.272 4.272 4.110 0.162 RESID 122 (I): C 177.084 177.084 176.813 0.271 RESID 122 (I): CA 62.819 62.819 62.476 0.343 RESID 122 (I): CB 38.648 38.648 36.533 2.115 RESID 122 (I): H 9.006 9.006 9.031 -0.025 RESID 123 (V): N 120.561 120.561 129.873 -9.312 RESID 123 (V): HA 4.755 4.755 3.884 0.871 RESID 123 (V): C 175.584 175.584 175.856 -0.272 RESID 123 (V): CA 61.151 61.151 64.986 -3.835 RESID 123 (V): CB 33.401 33.401 32.249 1.152 RESID 123 (V): H 9.054 9.054 8.892 0.162 RESID 124 (A): N 121.102 121.102 118.960 2.142 RESID 124 (A): HA 4.657 4.657 4.773 -0.116 RESID 124 (A): C 174.832 174.832 174.886 -0.054 RESID 124 (A): CA 52.460 52.460 51.522 0.938 RESID 124 (A): CB 22.830 22.830 21.357 1.473 RESID 124 (A): H 7.793 7.793 7.421 0.372 RESID 125 (K): N 117.637 117.637 117.988 -0.351 RESID 125 (K): HA 5.033 5.033 4.559 0.474 RESID 125 (K): C 173.417 173.417 175.584 -2.167 RESID 125 (K): CA 55.141 55.141 55.508 -0.367 RESID 125 (K): CB 36.651 36.651 35.148 1.503 RESID 125 (K): H 8.872 8.872 8.187 0.685 RESID 126 (E): N 115.236 115.236 115.147 0.089 RESID 126 (E): HA 3.998 3.998 3.999 -0.001 RESID 126 (E): C 175.998 175.998 176.017 -0.019 RESID 126 (E): CA 56.962 56.962 57.351 -0.389 RESID 126 (E): CB 26.435 26.435 27.341 -0.906 RESID 126 (E): H 7.941 7.941 8.849 -0.908 RESID 127 (L): N 118.584 118.584 118.724 -0.140 RESID 127 (L): HA 4.382 4.382 4.101 0.281 RESID 127 (L): C 176.766 176.766 176.561 0.205 RESID 127 (L): CA 54.609 54.609 55.626 -1.017 RESID 127 (L): CB 43.963 43.963 42.286 1.677 RESID 127 (L): H 7.300 7.300 7.891 -0.591 RESID 128 (R): N 118.625 118.625 120.818 -2.193 RESID 128 (R): HA 4.475 4.475 4.484 -0.009 RESID 128 (R): C 177.113 177.113 176.728 0.385 RESID 128 (R): CA 53.390 53.390 54.474 -1.084 RESID 128 (R): CB 34.612 34.612 33.131 1.481 RESID 128 (R): H 7.929 7.929 8.346 -0.417 RESID 129 (G): N 114.010 114.010 111.915 2.095 RESID 129 (G): C 175.931 175.931 175.371 0.560 RESID 129 (G): CA 45.461 45.461 46.537 -1.076 RESID 129 (G): H 10.649 10.649 8.610 2.039 RESID 130 (D): N 123.975 123.975 122.588 1.387 RESID 130 (D): HA 4.532 4.532 4.583 -0.051 RESID 130 (D): C 177.507 177.507 177.352 0.155 RESID 130 (D): CA 57.372 57.372 56.355 1.017 RESID 130 (D): CB 40.903 40.903 40.888 0.015 RESID 130 (D): H 8.540 8.540 8.418 0.122 RESID 131 (D): N 116.806 116.806 121.418 -4.612 RESID 131 (D): HA 4.570 4.570 4.427 0.143 RESID 131 (D): C 179.038 179.038 178.214 0.824 RESID 131 (D): CA 56.983 56.983 57.117 -0.134 RESID 131 (D): CB 40.934 40.934 40.851 0.083 RESID 131 (D): H 7.907 7.907 8.069 -0.162 RESID 132 (L): N 123.869 123.869 119.988 3.881 RESID 132 (L): HA 3.791 3.791 3.822 -0.031 RESID 132 (L): C 176.343 176.343 178.327 -1.984 RESID 132 (L): CA 59.784 59.784 58.180 1.604 RESID 132 (L): CB 41.768 41.768 41.679 0.089 RESID 132 (L): H 7.542 7.542 7.556 -0.014 RESID 133 (Y): N 120.042 120.042 119.420 0.622 RESID 133 (Y): HA 3.996 3.996 4.094 -0.098 RESID 133 (Y): C 177.426 177.426 177.347 0.079 RESID 133 (Y): CA 62.133 62.133 62.080 0.054 RESID 133 (Y): CB 38.576 38.576 38.775 -0.199 RESID 133 (Y): H 7.384 7.384 7.835 -0.451 RESID 134 (N): N 114.936 114.936 115.796 -0.860 RESID 134 (N): HA 4.403 4.403 4.476 -0.073 RESID 134 (N): C 178.703 178.703 177.832 0.871 RESID 134 (N): CA 55.809 55.809 56.371 -0.562 RESID 134 (N): CB 38.208 38.208 38.228 -0.020 RESID 134 (N): H 8.399 8.399 8.888 -0.489 RESID 135 (T): N 117.387 117.387 117.120 0.267 RESID 135 (T): HA 3.920 3.920 3.995 -0.075 RESID 135 (T): C 175.323 175.323 175.961 -0.638 RESID 135 (T): CA 67.402 67.402 66.866 0.536 RESID 135 (T): CB 68.111 68.111 68.705 -0.594 RESID 135 (T): H 8.265 8.265 8.138 0.127 RESID 136 (V): N 121.207 121.207 121.257 -0.050 RESID 136 (V): HA 3.015 3.015 3.155 -0.140 RESID 136 (V): C 176.457 176.457 177.054 -0.597 RESID 136 (V): CA 68.272 68.272 66.584 1.688 RESID 136 (V): CB 30.941 30.941 30.369 0.573 RESID 136 (V): H 7.595 7.595 7.273 0.322 RESID 137 (E): N 118.266 118.266 119.170 -0.904 RESID 137 (E): HA 2.682 2.682 3.876 -1.194 RESID 137 (E): C 177.482 177.482 178.635 -1.153 RESID 137 (E): CA 59.930 59.930 59.436 0.494 RESID 137 (E): CB 29.782 29.782 29.348 0.434 RESID 137 (E): H 8.114 8.114 7.325 0.789 RESID 138 (K): N 116.431 116.431 119.605 -3.174 RESID 138 (K): HA 3.768 3.768 3.952 -0.184 RESID 138 (K): C 179.193 179.193 178.726 0.467 RESID 138 (K): CA 59.040 59.040 59.608 -0.568 RESID 138 (K): CB 32.158 32.158 32.253 -0.095 RESID 138 (K): H 7.133 7.133 8.215 -1.082 RESID 139 (F): N 116.336 116.336 117.884 -1.548 RESID 139 (F): HA 4.010 4.010 4.251 -0.241 RESID 139 (F): C 177.855 177.855 176.721 1.134 RESID 139 (F): CA 62.384 62.384 61.081 1.302 RESID 139 (F): CB 39.352 39.352 40.090 -0.737 RESID 139 (F): H 7.338 7.338 7.676 -0.338 RESID 140 (V): N 116.491 116.491 116.491 0.000 RESID 140 (V): HA 3.524 3.524 3.670 -0.146 RESID 140 (V): C 177.747 177.747 176.927 0.820 RESID 140 (V): CA 65.242 65.242 63.839 1.403 RESID 140 (V): CB 31.390 31.390 31.906 -0.516 RESID 140 (V): H 8.332 8.332 8.044 0.288 RESID 141 (N): N 116.956 116.956 117.904 -0.948 RESID 141 (N): HA 4.826 4.826 4.429 0.397 RESID 141 (N): C 176.997 176.997 176.338 0.659 RESID 141 (N): CA 53.677 53.677 55.643 -1.966 RESID 141 (N): CB 38.448 38.448 39.173 -0.725 RESID 141 (N): H 7.862 7.862 8.130 -0.268 RESID 142 (G): N 107.938 107.938 105.590 2.348 RESID 142 (G): C 174.336 174.336 174.680 -0.344 RESID 142 (G): CA 45.985 45.985 44.729 1.256 RESID 142 (G): H 7.466 7.466 8.257 -0.791 RESID 143 (A): N 123.441 123.441 123.547 -0.106 RESID 143 (A): HA 4.341 4.341 4.095 0.246 RESID 143 (A): C 178.212 178.212 177.093 1.119 RESID 143 (A): CA 52.826 52.826 53.211 -0.385 RESID 143 (A): CB 19.244 19.244 19.080 0.164 RESID 143 (A): H 7.950 7.950 7.931 0.019 RESID 144 (K): N 120.149 120.149 115.147 5.002 RESID 144 (K): HA 4.295 4.295 4.252 0.043 RESID 144 (K): C 176.945 176.945 177.504 -0.559 RESID 144 (K): CA 56.519 56.519 57.154 -0.634 RESID 144 (K): CB 33.030 33.030 31.148 1.882 RESID 144 (K): H 8.187 8.187 8.154 0.033 RESID 145 (E): N 120.992 120.992 118.968 2.024 RESID 145 (E): HA 4.295 4.295 4.258 0.037 RESID 145 (E): C 177.116 177.116 177.060 0.056 RESID 145 (E): CA 56.903 56.903 56.387 0.516 RESID 145 (E): CB 30.242 30.242 30.221 0.021 RESID 145 (E): H 8.363 8.363 8.518 -0.155 RESID 146 (G): N 109.467 109.467 111.032 -1.565 RESID 146 (G): C 174.108 174.108 174.464 -0.356 RESID 146 (G): CA 45.401 45.401 44.669 0.732 RESID 146 (G): H 8.371 8.371 8.033 0.338 RESID 151 (H): HA 4.609 4.609 4.952 -0.343 RESID 151 (H): C 174.258 174.258 174.591 -0.333 RESID 151 (H): CA 56.165 56.165 55.980 0.185 RESID 151 (H): CB 30.833 30.833 30.986 -0.153 N HA C CA CB H RESID 3 (L): ----- 0.098 -0.225 -1.748 0.273 ----- RESID 4 (A): 7.823 -0.032 3.618 0.307 -0.405 0.645 RESID 5 (T): ----- -0.732 -0.272 2.177 -0.293 ----- RESID 6 (G): -1.895 ----- -0.034 0.052 ----- 0.485 RESID 7 (S): -2.824 -0.055 -0.845 0.376 0.277 -0.093 RESID 8 (V): -1.268 -0.189 1.141 1.974 -0.573 0.209 RESID 9 (A): 0.939 -0.308 0.164 0.766 -0.576 -0.345 RESID 10 (P): ----- -0.021 -0.870 0.023 -0.073 ----- RESID 11 (A): 0.354 -0.177 0.585 2.119 0.389 -0.050 RESID 12 (I): -6.755 0.065 -0.828 0.744 5.889 -0.488 RESID 13 (T): -0.304 -0.332 -1.026 1.524 0.620 -0.102 RESID 14 (G): -2.311 ----- -1.868 -0.651 ----- -0.981 RESID 15 (I): -1.933 0.207 0.082 -2.375 0.934 -0.525 RESID 16 (D): -1.354 0.504 1.653 -0.692 -0.539 0.437 RESID 17 (L): -1.525 0.216 -0.673 0.446 1.347 -0.575 RESID 18 (K): -0.497 0.287 -0.877 -2.365 -0.184 -0.294 RESID 19 (G): 2.246 ----- 0.676 1.037 ----- -0.412 RESID 20 (N): 1.106 -0.125 0.002 -0.054 -1.244 -0.295 RESID 21 (S): 0.382 -0.002 0.313 0.402 0.466 0.087 RESID 22 (V): 0.674 -0.028 0.588 0.655 2.050 0.307 RESID 23 (S): 6.419 0.479 -0.953 0.050 0.526 -0.615 RESID 24 (L): 2.646 -0.436 2.124 1.260 -0.222 -0.674 RESID 25 (N): -1.250 -0.225 -0.299 -0.625 0.323 -0.266 RESID 26 (D): 0.363 -0.293 0.341 0.621 -0.874 -0.094 RESID 27 (F): -0.393 -0.102 -0.397 -0.021 0.285 -0.120 RESID 28 (K): -1.707 0.094 1.152 0.381 0.791 -0.514 RESID 29 (G): 1.013 ----- -0.038 0.269 ----- 0.703 RESID 30 (K): 0.464 0.013 1.280 0.597 -0.939 0.484 RESID 31 (Y): -2.324 -0.135 -0.191 1.214 2.541 -0.736 RESID 32 (V): -4.561 -0.131 0.923 -1.664 3.087 0.143 RESID 33 (L): -0.434 0.223 -0.486 -0.012 1.995 -0.344 RESID 34 (V): 0.286 0.505 -0.304 0.224 0.209 0.388 RESID 35 (D): -5.065 0.441 -1.027 -2.695 -1.857 -0.093 RESID 36 (F): 2.056 0.892 -0.016 -0.056 0.290 -0.029 RESID 37 (W): -2.128 0.651 -0.505 -0.433 0.789 -0.149 RESID 38 (F): -3.164 -0.436 1.876 1.085 -1.128 -0.560 RESID 39 (A): 1.439 0.100 0.304 1.920 0.875 1.598 RESID 40 (G): -2.381 ----- -0.143 0.234 ----- -0.454 RESID 41 (C): 5.929 -0.236 1.741 1.566 -1.294 -0.560 RESID 42 (S): ----- -0.383 ----- 2.097 -0.132 ----- RESID 43 (W): 7.235 -0.077 1.775 0.851 -0.556 ----- RESID 44 (C): 7.147 -0.453 2.025 3.832 1.579 1.459 RESID 45 (R): -2.993 -0.090 2.906 -0.572 -2.157 0.101 RESID 46 (K): 1.358 -0.033 -0.711 -0.126 0.290 0.099 RESID 47 (E): -3.976 0.256 0.233 -1.781 0.467 -0.575 RESID 48 (T): -2.016 -0.056 -1.646 0.332 0.158 0.127 RESID 49 (P): ----- 0.073 1.194 0.229 -0.181 ----- RESID 50 (Y): 0.500 -0.162 0.833 -0.704 0.480 -0.217 RESID 51 (L): 3.848 -0.175 -0.793 0.841 1.305 -0.606 RESID 52 (L): -0.773 0.101 0.475 0.061 1.017 0.522 RESID 53 (K): -0.348 0.155 0.791 -0.355 0.865 -0.419 RESID 54 (T): 0.174 -0.415 -1.404 0.598 -0.690 -0.403 RESID 55 (Y): -0.121 0.000 -0.576 0.999 0.698 0.402 RESID 56 (N): -3.727 -0.049 0.383 -0.239 -0.257 0.182 RESID 57 (A): -0.798 0.020 2.794 0.469 0.634 -0.209 RESID 58 (F): -1.757 0.260 1.629 0.782 0.994 -0.072 RESID 59 (K): -0.194 0.950 -0.331 -0.444 -1.214 0.768 RESID 60 (D): 0.916 0.590 -0.189 -0.970 0.514 0.007 RESID 61 (K): 0.794 0.226 -2.259 -1.181 -0.194 0.602 RESID 62 (G): ----- ----- 0.547 2.040 ----- ----- RESID 63 (F): -1.230 0.353 0.431 -0.910 -0.348 -0.853 RESID 64 (T): 0.292 -0.516 -1.633 -0.885 -3.053 -0.525 RESID 65 (I): -8.178 0.345 -1.036 -1.487 0.997 -1.450 RESID 66 (Y): 2.758 0.161 -0.833 0.133 1.273 -0.068 RESID 67 (G): -1.293 ----- -0.118 0.429 ----- -0.086 RESID 68 (V): -0.666 0.135 -0.507 -0.298 1.373 0.315 RESID 69 (S): -3.818 0.087 2.477 -1.200 -1.131 -0.639 RESID 70 (T): -8.373 -0.054 1.397 0.035 -1.492 -0.436 RESID 71 (D): 3.185 -0.318 -1.125 2.472 0.093 1.715 RESID 72 (R): -0.937 0.027 1.046 -0.912 0.577 -0.436 RESID 73 (R): -0.999 0.209 0.795 -0.014 -1.156 0.971 RESID 74 (E): 1.516 -0.081 0.551 -0.498 0.283 0.064 RESID 75 (E): -0.089 0.055 0.144 -0.215 0.434 1.032 RESID 76 (D): -0.430 -0.110 0.374 -0.225 -0.017 -1.354 RESID 77 (W): 0.337 0.083 -1.906 -0.968 -0.710 -0.868 RESID 78 (K): -2.406 -0.287 0.534 1.131 0.984 -0.111 RESID 79 (K): -1.608 0.093 -0.452 -0.332 -0.033 -0.252 RESID 80 (A): -1.160 -0.145 -0.738 -0.155 0.284 -0.862 RESID 81 (I): -0.849 -0.400 -0.274 -0.217 0.669 -0.156 RESID 82 (E): -3.386 0.180 1.006 -1.081 -0.028 -0.608 RESID 83 (E): 0.039 -0.102 -0.208 -0.377 0.052 0.403 RESID 84 (D): 2.911 -0.176 -1.275 0.795 -0.943 -0.003 RESID 85 (K): 1.663 -0.045 1.430 -0.105 -0.060 -0.021 RESID 86 (S): -3.481 -0.512 2.718 -4.214 -0.531 -1.097 RESID 87 (Y): -6.529 -0.037 2.745 0.666 -0.662 -0.800 RESID 88 (W): -2.116 0.282 1.281 1.091 -3.393 -0.463 RESID 89 (N): -2.911 0.143 -1.159 1.914 0.757 -0.917 RESID 90 (Q): 3.002 0.105 1.556 0.717 -2.089 -0.475 RESID 91 (V): -1.664 0.462 1.260 -0.624 1.383 0.366 RESID 92 (L): 1.156 -0.511 1.937 0.296 0.541 0.138 RESID 93 (L): -2.763 0.052 0.182 -0.630 0.807 -0.611 RESID 94 (Q): 1.887 -0.221 1.515 0.716 -0.543 0.509 RESID 95 (K): 3.588 -0.139 2.323 1.357 0.721 -0.135 RESID 96 (D): -2.553 0.026 -2.059 -0.570 -0.223 0.450 RESID 97 (D): -1.869 0.421 -1.074 -0.666 1.741 -0.143 RESID 98 (V): -1.777 -0.188 -1.094 1.191 0.878 -0.644 RESID 99 (K): -1.196 0.041 0.072 0.870 0.831 0.814 RESID 100 (D): -1.899 0.055 1.087 0.420 0.167 0.290 RESID 101 (V): 1.493 0.080 -0.289 0.609 0.156 0.386 RESID 102 (L): 0.719 -0.079 1.474 1.226 -1.015 0.039 RESID 103 (E): -3.014 0.161 1.599 0.199 -0.344 0.524 RESID 104 (S): 1.351 0.106 -1.420 0.276 -0.283 -0.212 RESID 105 (Y): -2.529 -0.231 -0.308 0.606 2.208 -0.148 RESID 106 (C): 0.839 -0.156 0.342 -0.401 0.299 -0.468 RESID 107 (I): -3.443 -0.210 1.233 1.636 0.734 0.092 RESID 108 (V): -3.019 0.187 -0.621 -0.585 0.412 0.491 RESID 109 (G): 2.532 ----- -1.932 -0.485 ----- 0.276 RESID 110 (F): -2.824 -0.421 0.005 0.444 0.871 -0.013 RESID 111 (P): ----- 0.363 0.083 0.084 2.065 ----- RESID 112 (H): 1.854 -0.035 -0.244 2.029 0.660 0.561 RESID 113 (I): 0.949 0.705 1.779 1.065 -2.976 0.766 RESID 114 (I): -0.646 0.037 -0.284 -0.377 0.341 -0.006 RESID 115 (L): -3.268 0.484 -1.289 0.303 2.459 -0.283 RESID 116 (V): 3.485 -0.169 -1.571 0.609 0.724 0.311 RESID 117 (D): 1.144 -0.495 0.600 0.452 -0.236 0.555 RESID 118 (P): ----- -0.217 0.152 0.214 1.053 ----- RESID 119 (E): -1.216 0.079 -0.438 -0.551 0.617 -0.939 RESID 120 (G): -0.126 ----- 0.520 -0.107 ----- 0.406 RESID 121 (K): 2.437 -0.192 0.576 0.794 -1.714 -0.192 RESID 122 (I): -2.643 0.162 0.271 0.343 2.115 -0.025 RESID 123 (V): -9.312 0.871 -0.272 -3.835 1.152 0.162 RESID 124 (A): 2.142 -0.116 -0.054 0.938 1.473 0.372 RESID 125 (K): -0.351 0.474 -2.167 -0.367 1.503 0.685 RESID 126 (E): 0.089 -0.001 -0.019 -0.389 -0.906 -0.908 RESID 127 (L): -0.140 0.281 0.205 -1.017 1.677 -0.591 RESID 128 (R): -2.193 -0.009 0.385 -1.084 1.481 -0.417 RESID 129 (G): 2.095 ----- 0.560 -1.076 ----- 2.039 RESID 130 (D): 1.387 -0.051 0.155 1.017 0.015 0.122 RESID 131 (D): -4.612 0.143 0.824 -0.134 0.083 -0.162 RESID 132 (L): 3.881 -0.031 -1.984 1.604 0.089 -0.014 RESID 133 (Y): 0.622 -0.098 0.079 0.054 -0.199 -0.451 RESID 134 (N): -0.860 -0.073 0.871 -0.562 -0.020 -0.489 RESID 135 (T): 0.267 -0.075 -0.638 0.536 -0.594 0.127 RESID 136 (V): -0.050 -0.140 -0.597 1.688 0.573 0.322 RESID 137 (E): -0.904 -1.194 -1.153 0.494 0.434 0.789 RESID 138 (K): -3.174 -0.184 0.467 -0.568 -0.095 -1.082 RESID 139 (F): -1.548 -0.241 1.134 1.302 -0.737 -0.338 RESID 140 (V): 0.000 -0.146 0.820 1.403 -0.516 0.288 RESID 141 (N): -0.948 0.397 0.659 -1.966 -0.725 -0.268 RESID 142 (G): 2.348 ----- -0.344 1.256 ----- -0.791 RESID 143 (A): -0.106 0.246 1.119 -0.385 0.164 0.019 RESID 144 (K): 5.002 0.043 -0.559 -0.634 1.882 0.033 RESID 145 (E): 2.024 0.037 0.056 0.516 0.021 -0.155 RESID 146 (G): -1.565 ----- -0.356 0.732 ----- 0.338 RESID 151 (H): ----- -0.343 -0.333 0.185 -0.153 ----- DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 136 Average Difference: 0.429 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 158 Average Difference: -0.009 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 144 Average Difference: -0.172 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 146 Average Difference: -0.145 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 134 Average Difference: -0.234 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 135 Average Difference: 0.054 +/- 0.580 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.045 -0.053 RESID 2 (S): CA 57.555 57.555 60.805 -3.250 RESID 2 (S): CB 64.977 64.977 62.174 2.803 RESID 3 (L): HA 4.439 4.439 4.292 0.147 RESID 3 (L): C 176.631 176.631 176.460 0.171 RESID 3 (L): CA 54.564 54.564 54.298 0.266 RESID 3 (L): CB 42.724 42.724 40.036 2.688 RESID 4 (A): N 125.483 125.483 127.406 -1.923 RESID 4 (A): HA 4.379 4.379 4.652 -0.273 RESID 4 (A): C 179.642 179.642 177.422 2.220 RESID 4 (A): CA 51.735 51.735 50.834 0.901 RESID 4 (A): CB 19.752 19.752 20.777 -1.025 RESID 4 (A): H 8.483 8.483 8.248 0.235 RESID 5 (T): HA 3.845 3.845 4.411 -0.566 RESID 5 (T): C 175.487 175.487 176.412 -0.925 RESID 5 (T): CA 64.531 64.531 64.830 -0.299 RESID 5 (T): CB 68.108 68.108 68.259 -0.151 RESID 6 (G): N 114.298 114.298 116.164 -1.866 RESID 6 (G): C 174.324 174.324 174.342 -0.018 RESID 6 (G): CA 44.835 44.835 44.787 0.048 RESID 6 (G): H 9.511 9.511 9.050 0.461 RESID 7 (S): N 115.270 115.270 118.469 -3.199 RESID 7 (S): HA 4.500 4.500 4.515 -0.015 RESID 7 (S): C 173.315 173.315 173.829 -0.514 RESID 7 (S): CA 58.915 58.915 58.797 0.118 RESID 7 (S): CB 64.308 64.308 64.195 0.113 RESID 7 (S): H 7.736 7.736 7.724 0.012 RESID 8 (V): N 123.708 123.708 125.680 -1.972 RESID 8 (V): HA 3.832 3.832 4.201 -0.369 RESID 8 (V): C 176.673 176.673 176.326 0.347 RESID 8 (V): CA 63.673 63.673 62.649 1.024 RESID 8 (V): CB 32.222 32.222 32.145 0.077 RESID 8 (V): H 8.632 8.632 8.449 0.183 RESID 9 (A): N 133.040 133.040 132.241 0.799 RESID 9 (A): HA 4.263 4.263 4.620 -0.357 RESID 9 (A): C 175.404 175.404 176.053 -0.649 RESID 9 (A): CA 50.955 50.955 50.155 0.800 RESID 9 (A): CB 18.030 18.030 18.572 -0.541 RESID 9 (A): H 8.448 8.448 8.765 -0.317 RESID 10 (P): HA 4.331 4.331 4.345 -0.014 RESID 10 (P): C 175.071 175.071 175.970 -0.899 RESID 10 (P): CA 62.641 62.641 62.279 0.362 RESID 10 (P): CB 32.324 32.324 32.212 0.112 RESID 11 (A): N 124.172 124.172 123.401 0.771 RESID 11 (A): HA 4.244 4.244 4.492 -0.248 RESID 11 (A): C 177.688 177.688 177.773 -0.085 RESID 11 (A): CA 53.621 53.621 51.403 2.218 RESID 11 (A): CB 19.327 19.327 18.753 0.574 RESID 11 (A): H 8.221 8.221 8.334 -0.113 RESID 12 (I): N 117.815 117.815 127.331 -9.516 RESID 12 (I): HA 4.328 4.328 4.296 0.032 RESID 12 (I): C 175.013 175.013 176.007 -0.994 RESID 12 (I): CA 62.166 62.166 61.940 0.227 RESID 12 (I): CB 44.290 44.290 38.635 5.655 RESID 12 (I): H 7.693 7.693 8.213 -0.520 RESID 13 (T): N 121.186 121.186 123.514 -2.328 RESID 13 (T): HA 4.840 4.840 4.984 -0.144 RESID 13 (T): C 172.625 172.625 173.774 -1.149 RESID 13 (T): CA 62.297 62.297 61.477 0.820 RESID 13 (T): CB 71.585 71.585 69.340 2.245 RESID 13 (T): H 8.363 8.363 9.768 -1.405 RESID 14 (G): N 110.785 110.785 111.961 -1.176 RESID 14 (G): C 170.040 170.040 172.138 -2.098 RESID 14 (G): CA 44.390 44.390 42.898 1.492 RESID 14 (G): H 7.993 7.993 9.196 -1.203 RESID 15 (I): N 119.088 119.088 121.013 -1.925 RESID 15 (I): HA 5.125 5.125 5.153 -0.028 RESID 15 (I): C 176.359 176.359 176.017 0.342 RESID 15 (I): CA 58.614 58.614 60.396 -1.782 RESID 15 (I): CB 38.639 38.639 39.085 -0.446 RESID 15 (I): H 7.973 7.973 8.981 -1.008 RESID 16 (D): N 126.633 126.633 127.800 -1.167 RESID 16 (D): HA 5.849 5.849 5.161 0.688 RESID 16 (D): C 179.190 179.190 177.584 1.606 RESID 16 (D): CA 52.880 52.880 53.268 -0.388 RESID 16 (D): CB 42.275 42.275 41.600 0.675 RESID 16 (D): H 9.335 9.335 8.959 0.376 RESID 17 (L): N 116.648 116.648 118.082 -1.434 RESID 17 (L): HA 4.174 4.174 4.290 -0.116 RESID 17 (L): C 178.432 178.432 178.857 -0.425 RESID 17 (L): CA 57.981 57.981 57.975 0.006 RESID 17 (L): CB 42.986 42.986 41.334 1.652 RESID 17 (L): H 8.071 8.071 8.833 -0.762 RESID 18 (K): N 117.401 117.401 119.310 -1.909 RESID 18 (K): HA 4.509 4.509 4.273 0.236 RESID 18 (K): C 176.793 176.793 177.584 -0.791 RESID 18 (K): CA 55.435 55.435 58.015 -2.580 RESID 18 (K): CB 33.063 33.063 33.346 -0.283 RESID 18 (K): H 8.207 8.207 8.318 -0.111 RESID 19 (G): N 108.061 108.061 106.900 1.161 RESID 19 (G): C 174.649 174.649 173.628 1.021 RESID 19 (G): CA 45.597 45.597 44.551 1.046 RESID 19 (G): H 8.099 8.099 8.720 -0.621 RESID 20 (N): N 121.012 121.012 120.120 0.892 RESID 20 (N): HA 4.905 4.905 4.984 -0.079 RESID 20 (N): C 174.827 174.827 174.676 0.151 RESID 20 (N): CA 52.467 52.467 52.422 0.045 RESID 20 (N): CB 39.676 39.676 40.813 -1.137 RESID 20 (N): H 8.945 8.945 9.108 -0.163 RESID 21 (S): N 117.285 117.285 118.072 -0.787 RESID 21 (S): HA 5.000 5.000 4.926 0.074 RESID 21 (S): C 174.911 174.911 174.600 0.311 RESID 21 (S): CA 58.730 58.730 58.417 0.312 RESID 21 (S): CB 63.162 63.162 62.827 0.335 RESID 21 (S): H 8.740 8.740 8.729 0.011 RESID 22 (V): N 128.665 128.665 126.823 1.842 RESID 22 (V): HA 4.380 4.380 4.277 0.103 RESID 22 (V): C 176.276 176.276 175.122 1.154 RESID 22 (V): CA 62.953 62.953 61.526 1.427 RESID 22 (V): CB 35.582 35.582 34.758 0.824 RESID 22 (V): H 9.125 9.125 9.064 0.061 RESID 23 (S): N 127.457 127.457 119.719 7.738 RESID 23 (S): HA 5.878 5.878 5.515 0.363 RESID 23 (S): C 174.436 174.436 175.767 -1.331 RESID 23 (S): CA 57.101 57.101 56.393 0.708 RESID 23 (S): CB 66.078 66.078 64.825 1.253 RESID 23 (S): H 8.971 8.971 8.608 0.363 RESID 24 (L): N 126.734 126.734 117.564 9.170 RESID 24 (L): HA 3.467 3.467 3.756 -0.289 RESID 24 (L): C 179.852 179.852 177.890 1.962 RESID 24 (L): CA 58.203 58.203 57.192 1.011 RESID 24 (L): CB 41.978 41.978 41.531 0.447 RESID 24 (L): H 8.450 8.450 8.038 0.412 RESID 25 (N): N 115.642 115.642 119.044 -3.402 RESID 25 (N): HA 4.242 4.242 4.437 -0.195 RESID 25 (N): C 176.246 176.246 176.907 -0.661 RESID 25 (N): CA 55.370 55.370 56.061 -0.691 RESID 25 (N): CB 38.771 38.771 37.956 0.815 RESID 25 (N): H 8.505 8.505 8.617 -0.112 RESID 26 (D): N 119.722 119.722 120.243 -0.521 RESID 26 (D): HA 4.205 4.205 4.270 -0.065 RESID 26 (D): C 176.708 176.708 176.556 0.152 RESID 26 (D): CA 56.525 56.525 56.746 -0.221 RESID 26 (D): CB 39.280 39.280 40.136 -0.856 RESID 26 (D): H 7.731 7.731 8.070 -0.339 RESID 27 (F): N 116.827 116.827 115.530 1.297 RESID 27 (F): HA 4.480 4.480 4.700 -0.220 RESID 27 (F): C 174.227 174.227 175.583 -1.356 RESID 27 (F): CA 57.071 57.071 56.788 0.283 RESID 27 (F): CB 39.719 39.719 39.369 0.350 RESID 27 (F): H 7.390 7.390 7.310 0.080 RESID 28 (K): N 120.357 120.357 120.973 -0.616 RESID 28 (K): HA 4.387 4.387 4.076 0.311 RESID 28 (K): C 177.845 177.845 177.417 0.428 RESID 28 (K): CA 58.002 58.002 57.793 0.209 RESID 28 (K): CB 32.544 32.544 33.053 -0.509 RESID 28 (K): H 6.883 6.883 7.602 -0.719 RESID 29 (G): N 112.653 112.653 107.681 4.972 RESID 29 (G): C 173.799 173.799 173.548 0.251 RESID 29 (G): CA 44.988 44.988 45.419 -0.430 RESID 29 (G): H 8.930 8.930 8.537 0.393 RESID 30 (K): N 120.516 120.516 117.434 3.082 RESID 30 (K): HA 4.635 4.635 4.403 0.232 RESID 30 (K): C 176.505 176.505 174.554 1.951 RESID 30 (K): CA 55.180 55.180 54.310 0.870 RESID 30 (K): CB 34.857 34.857 35.728 -0.872 RESID 30 (K): H 8.098 8.098 7.293 0.805 RESID 31 (Y): N 117.383 117.383 119.931 -2.548 RESID 31 (Y): HA 4.654 4.654 4.879 -0.225 RESID 31 (Y): C 175.551 175.551 175.916 -0.365 RESID 31 (Y): CA 60.165 60.165 58.635 1.530 RESID 31 (Y): CB 41.193 41.193 38.124 3.069 RESID 31 (Y): H 8.263 8.263 8.359 -0.096 RESID 32 (V): N 120.900 120.900 125.692 -4.792 RESID 32 (V): HA 4.439 4.439 4.393 0.046 RESID 32 (V): C 175.975 175.975 174.864 1.111 RESID 32 (V): CA 59.706 59.706 61.575 -1.869 RESID 32 (V): CB 35.507 35.507 32.567 2.940 RESID 32 (V): H 9.244 9.244 8.646 0.598 RESID 33 (L): N 130.058 130.058 130.228 -0.170 RESID 33 (L): HA 5.173 5.173 4.912 0.261 RESID 33 (L): C 174.693 174.693 175.026 -0.333 RESID 33 (L): CA 53.348 53.348 53.638 -0.290 RESID 33 (L): CB 44.321 44.321 43.576 0.745 RESID 33 (L): H 8.161 8.161 8.734 -0.573 RESID 34 (V): N 129.232 129.232 129.153 0.079 RESID 34 (V): HA 4.982 4.982 4.556 0.426 RESID 34 (V): C 174.285 174.285 174.548 -0.263 RESID 34 (V): CA 61.506 61.506 60.983 0.523 RESID 34 (V): CB 32.378 32.378 32.007 0.371 RESID 34 (V): H 9.296 9.296 9.107 0.189 RESID 35 (D): N 123.675 123.675 129.077 -5.402 RESID 35 (D): HA 5.349 5.349 4.924 0.425 RESID 35 (D): C 174.258 174.258 175.387 -1.129 RESID 35 (D): CA 51.054 51.054 54.144 -3.090 RESID 35 (D): CB 40.462 40.462 41.671 -1.209 RESID 35 (D): H 8.015 8.015 8.245 -0.230 RESID 36 (F): N 126.959 126.959 124.847 2.112 RESID 36 (F): HA 5.935 5.935 5.604 0.331 RESID 36 (F): C 175.432 175.432 175.601 -0.169 RESID 36 (F): CA 58.095 58.095 57.806 0.289 RESID 36 (F): CB 40.030 40.030 40.174 -0.144 RESID 36 (F): H 9.171 9.171 9.388 -0.217 RESID 37 (W): N 120.839 120.839 122.144 -1.305 RESID 37 (W): HA 5.757 5.757 5.277 0.480 RESID 37 (W): C 172.412 172.412 173.253 -0.841 RESID 37 (W): CA 55.909 55.909 55.903 0.007 RESID 37 (W): CB 32.680 32.680 32.746 -0.066 RESID 37 (W): H 9.280 9.280 9.414 -0.134 RESID 38 (F): N 109.215 109.215 111.978 -2.763 RESID 38 (F): HA 3.933 3.933 3.952 -0.019 RESID 38 (F): C 176.141 176.141 174.299 1.842 RESID 38 (F): CA 57.011 57.011 56.941 0.070 RESID 38 (F): CB 39.619 39.619 40.033 -0.414 RESID 38 (F): H 7.062 7.062 8.116 -1.054 RESID 39 (A): N 125.193 125.193 123.748 1.445 RESID 39 (A): HA 4.065 4.065 4.402 -0.337 RESID 39 (A): C 179.349 179.349 179.043 0.306 RESID 39 (A): CA 56.064 56.064 54.664 1.400 RESID 39 (A): CB 19.897 19.897 19.032 0.865 RESID 39 (A): H 10.355 10.355 9.388 0.967 RESID 40 (G): N 103.437 103.437 106.096 -2.659 RESID 40 (G): C 172.732 172.732 174.740 -2.008 RESID 40 (G): CA 44.936 44.936 45.503 -0.567 RESID 40 (G): H 8.583 8.583 8.733 -0.150 RESID 41 (C): N 124.859 124.859 119.823 5.036 RESID 41 (C): HA 4.404 4.404 4.522 -0.118 RESID 41 (C): C 176.620 176.620 175.152 1.468 RESID 41 (C): CA 58.375 58.375 58.170 0.205 RESID 41 (C): CB 28.376 28.376 28.472 -0.096 RESID 41 (C): H 6.946 6.946 7.358 -0.412 RESID 42 (S): HA 4.040 4.040 4.469 -0.429 RESID 42 (S): CA 61.552 61.552 61.048 0.503 RESID 42 (S): CB 62.675 62.675 63.412 -0.737 RESID 43 (W): N 129.748 129.748 123.983 5.765 RESID 43 (W): HA 4.549 4.549 4.456 0.093 RESID 43 (W): C 180.400 180.400 178.147 2.253 RESID 43 (W): CA 60.249 60.249 60.515 -0.266 RESID 43 (W): CB 29.592 29.592 29.564 0.028 RESID 44 (C): N 124.462 124.462 117.449 7.013 RESID 44 (C): HA 4.251 4.251 4.064 0.187 RESID 44 (C): C 178.643 178.643 177.048 1.595 RESID 44 (C): CA 64.849 64.849 62.733 2.116 RESID 44 (C): CB 29.422 29.422 26.029 3.393 RESID 44 (C): H 9.591 9.591 8.498 1.093 RESID 45 (R): N 117.248 117.248 117.375 -0.127 RESID 45 (R): HA 4.176 4.176 4.419 -0.243 RESID 45 (R): C 180.302 180.302 177.485 2.817 RESID 45 (R): CA 56.943 56.943 57.729 -0.786 RESID 45 (R): CB 27.631 27.631 29.607 -1.976 RESID 45 (R): H 7.955 7.955 7.377 0.578 RESID 46 (K): N 120.318 120.318 116.677 3.641 RESID 46 (K): HA 4.272 4.272 4.139 0.133 RESID 46 (K): C 177.755 177.755 177.078 0.677 RESID 46 (K): CA 58.769 58.769 56.830 1.939 RESID 46 (K): CB 33.157 33.157 31.865 1.292 RESID 46 (K): H 8.129 8.129 7.490 0.639 RESID 47 (E): N 114.278 114.278 117.859 -3.581 RESID 47 (E): HA 4.891 4.891 4.419 0.472 RESID 47 (E): C 178.701 178.701 177.953 0.748 RESID 47 (E): CA 56.554 56.554 57.768 -1.214 RESID 47 (E): CB 29.766 29.766 30.322 -0.556 RESID 47 (E): H 7.386 7.386 7.348 0.038 RESID 48 (T): N 115.665 115.665 117.621 -1.956 RESID 48 (T): HA 4.048 4.048 4.068 -0.020 RESID 48 (T): C 172.392 172.392 173.967 -1.575 RESID 48 (T): CA 69.426 69.426 68.863 0.563 RESID 48 (T): CB 66.906 66.906 67.009 -0.103 RESID 48 (T): H 7.810 7.810 7.648 0.162 RESID 49 (P): HA 4.289 4.289 4.061 0.228 RESID 49 (P): C 179.828 179.828 178.692 1.136 RESID 49 (P): CA 66.599 66.599 66.139 0.460 RESID 49 (P): CB 31.034 31.034 30.799 0.235 RESID 50 (Y): N 116.950 116.950 117.131 -0.181 RESID 50 (Y): HA 4.138 4.138 4.229 -0.091 RESID 50 (Y): C 179.488 179.488 178.733 0.755 RESID 50 (Y): CA 61.135 61.135 61.038 0.097 RESID 50 (Y): CB 38.301 38.301 37.791 0.510 RESID 50 (Y): H 7.071 7.071 7.191 -0.120 RESID 51 (L): N 123.989 123.989 122.068 1.921 RESID 51 (L): HA 3.670 3.670 4.021 -0.351 RESID 51 (L): C 178.072 178.072 179.177 -1.105 RESID 51 (L): CA 58.676 58.676 57.517 1.159 RESID 51 (L): CB 42.617 42.617 40.881 1.736 RESID 51 (L): H 8.243 8.243 8.619 -0.376 RESID 52 (L): N 119.857 119.857 120.018 -0.161 RESID 52 (L): HA 4.327 4.327 4.320 0.007 RESID 52 (L): C 178.704 178.704 178.529 0.175 RESID 52 (L): CA 58.575 58.575 58.538 0.037 RESID 52 (L): CB 42.738 42.738 41.748 0.990 RESID 52 (L): H 9.085 9.085 8.781 0.304 RESID 53 (K): N 118.658 118.658 119.565 -0.907 RESID 53 (K): HA 4.109 4.109 4.428 -0.319 RESID 53 (K): C 179.786 179.786 179.207 0.579 RESID 53 (K): CA 59.721 59.721 59.592 0.129 RESID 53 (K): CB 33.159 33.159 32.111 1.048 RESID 53 (K): H 7.807 7.807 7.772 0.035 RESID 54 (T): N 116.869 116.869 115.968 0.901 RESID 54 (T): HA 3.965 3.965 4.488 -0.523 RESID 54 (T): C 175.328 175.328 176.389 -1.061 RESID 54 (T): CA 67.683 67.683 67.561 0.122 RESID 54 (T): CB 68.452 68.452 68.965 -0.513 RESID 54 (T): H 7.771 7.771 8.457 -0.686 RESID 55 (Y): N 122.202 122.202 122.373 -0.171 RESID 55 (Y): HA 4.272 4.272 4.169 0.103 RESID 55 (Y): C 176.809 176.809 177.121 -0.312 RESID 55 (Y): CA 62.737 62.737 61.789 0.948 RESID 55 (Y): CB 39.280 39.280 38.625 0.655 RESID 55 (Y): H 9.145 9.145 8.225 0.920 RESID 56 (N): N 113.858 113.858 116.332 -2.474 RESID 56 (N): HA 4.263 4.263 4.286 -0.023 RESID 56 (N): C 177.427 177.427 176.723 0.704 RESID 56 (N): CA 55.930 55.930 55.918 0.012 RESID 56 (N): CB 37.954 37.954 38.443 -0.489 RESID 56 (N): H 8.850 8.850 8.653 0.197 RESID 57 (A): N 118.829 118.829 120.667 -1.838 RESID 57 (A): HA 4.064 4.064 4.241 -0.177 RESID 57 (A): C 180.445 180.445 177.810 2.635 RESID 57 (A): CA 54.351 54.351 53.882 0.469 RESID 57 (A): CB 19.194 19.194 19.345 -0.151 RESID 57 (A): H 7.436 7.436 8.430 -0.994 RESID 58 (F): N 112.082 112.082 115.957 -3.875 RESID 58 (F): HA 4.921 4.921 4.508 0.413 RESID 58 (F): C 176.999 176.999 177.387 -0.388 RESID 58 (F): CA 58.067 58.067 58.988 -0.921 RESID 58 (F): CB 40.490 40.490 40.258 0.232 RESID 58 (F): H 7.480 7.480 7.642 -0.162 RESID 59 (K): N 120.666 120.666 120.730 -0.064 RESID 59 (K): HA 4.803 4.803 4.425 0.378 RESID 59 (K): C 177.157 177.157 177.032 0.125 RESID 59 (K): CA 59.081 59.081 58.989 0.092 RESID 59 (K): CB 30.568 30.568 31.777 -1.210 RESID 59 (K): H 8.411 8.411 8.091 0.320 RESID 60 (D): N 118.908 118.908 118.133 0.775 RESID 60 (D): HA 5.125 5.125 4.843 0.282 RESID 60 (D): C 176.889 176.889 176.055 0.834 RESID 60 (D): CA 54.649 54.649 55.065 -0.416 RESID 60 (D): CB 40.712 40.712 40.347 0.365 RESID 60 (D): H 8.574 8.574 8.259 0.315 RESID 61 (K): N 121.021 121.021 119.514 1.507 RESID 61 (K): HA 4.714 4.714 4.692 0.022 RESID 61 (K): C 175.968 175.968 176.672 -0.704 RESID 61 (K): CA 55.137 55.137 55.703 -0.566 RESID 61 (K): CB 33.078 33.078 33.045 0.033 RESID 61 (K): H 8.278 8.278 8.041 0.237 RESID 62 (G): C 173.837 173.837 173.349 0.488 RESID 62 (G): CA 47.050 47.050 45.179 1.871 RESID 63 (F): N 120.476 120.476 120.634 -0.158 RESID 63 (F): HA 6.033 6.033 5.653 0.380 RESID 63 (F): C 173.613 173.613 173.323 0.290 RESID 63 (F): CA 55.850 55.850 56.453 -0.603 RESID 63 (F): CB 42.675 42.675 42.924 -0.249 RESID 63 (F): H 7.413 7.413 7.642 -0.229 RESID 64 (T): N 119.903 119.903 116.866 3.037 RESID 64 (T): HA 4.097 4.097 4.852 -0.755 RESID 64 (T): C 170.397 170.397 172.567 -2.170 RESID 64 (T): CA 60.261 60.261 60.115 0.145 RESID 64 (T): CB 69.507 69.507 72.176 -2.669 RESID 64 (T): H 7.665 7.665 8.360 -0.695 RESID 65 (I): N 117.277 117.277 122.996 -5.719 RESID 65 (I): HA 4.476 4.476 4.411 0.065 RESID 65 (I): C 173.056 173.056 174.087 -1.031 RESID 65 (I): CA 59.708 59.708 60.709 -1.001 RESID 65 (I): CB 39.845 39.845 39.535 0.311 RESID 65 (I): H 7.321 7.321 8.827 -1.506 RESID 66 (Y): N 131.968 131.968 129.578 2.390 RESID 66 (Y): HA 5.247 5.247 4.973 0.274 RESID 66 (Y): C 174.074 174.074 174.967 -0.893 RESID 66 (Y): CA 54.965 54.965 55.459 -0.494 RESID 66 (Y): CB 41.117 41.117 40.008 1.109 RESID 66 (Y): H 9.038 9.038 9.248 -0.210 RESID 67 (G): N 114.364 114.364 115.902 -1.538 RESID 67 (G): C 172.461 172.461 172.549 -0.088 RESID 67 (G): CA 45.000 45.000 45.167 -0.167 RESID 67 (G): H 9.188 9.188 9.342 -0.154 RESID 68 (V): N 126.938 126.938 128.353 -1.415 RESID 68 (V): HA 4.136 4.136 4.198 -0.062 RESID 68 (V): C 173.822 173.822 174.726 -0.904 RESID 68 (V): CA 61.498 61.498 62.455 -0.957 RESID 68 (V): CB 33.558 33.558 32.306 1.252 RESID 68 (V): H 9.309 9.309 8.993 0.316 RESID 69 (S): N 118.813 118.813 123.901 -5.088 RESID 69 (S): HA 5.527 5.527 5.009 0.518 RESID 69 (S): C 175.753 175.753 173.221 2.532 RESID 69 (S): CA 54.407 54.407 56.922 -2.515 RESID 69 (S): CB 63.630 63.630 64.493 -0.863 RESID 69 (S): H 8.124 8.124 9.104 -0.980 RESID 70 (T): N 113.861 113.861 118.531 -4.670 RESID 70 (T): HA 4.381 4.381 4.340 0.041 RESID 70 (T): C 175.001 175.001 172.991 2.010 RESID 70 (T): CA 60.259 60.259 59.197 1.062 RESID 70 (T): CB 67.291 67.291 68.717 -1.426 RESID 70 (T): H 7.656 7.656 8.285 -0.629 RESID 71 (D): N 125.133 125.133 121.030 4.103 RESID 71 (D): HA 4.070 4.070 4.383 -0.313 RESID 71 (D): C 175.685 175.685 176.182 -0.497 RESID 71 (D): CA 57.612 57.612 54.907 2.704 RESID 71 (D): CB 42.369 42.369 41.742 0.627 RESID 71 (D): H 8.931 8.931 7.583 1.348 RESID 72 (R): N 118.814 118.814 120.187 -1.373 RESID 72 (R): HA 4.195 4.195 4.418 -0.223 RESID 72 (R): C 177.300 177.300 176.119 1.181 RESID 72 (R): CA 56.809 56.809 56.100 0.709 RESID 72 (R): CB 31.111 31.111 30.958 0.153 RESID 72 (R): H 8.057 8.057 8.403 -0.346 RESID 73 (R): N 118.174 118.174 119.784 -1.610 RESID 73 (R): HA 4.754 4.754 4.697 0.057 RESID 73 (R): C 176.503 176.503 175.422 1.081 RESID 73 (R): CA 54.536 54.536 55.012 -0.476 RESID 73 (R): CB 31.028 31.028 33.816 -2.788 RESID 73 (R): H 8.639 8.639 8.250 0.389 RESID 74 (E): N 127.609 127.609 123.537 4.072 RESID 74 (E): HA 4.079 4.079 4.306 -0.227 RESID 74 (E): C 178.107 178.107 177.928 0.179 RESID 74 (E): CA 59.785 59.785 59.914 -0.129 RESID 74 (E): CB 30.098 30.098 30.010 0.088 RESID 74 (E): H 9.129 9.129 8.943 0.186 RESID 75 (E): N 117.874 117.874 118.361 -0.487 RESID 75 (E): HA 4.100 4.100 4.077 0.023 RESID 75 (E): C 178.993 178.993 179.091 -0.098 RESID 75 (E): CA 60.127 60.127 60.073 0.054 RESID 75 (E): CB 29.291 29.291 28.881 0.410 RESID 75 (E): H 9.745 9.745 8.784 0.961 RESID 76 (D): N 119.182 119.182 119.602 -0.420 RESID 76 (D): HA 4.366 4.366 4.510 -0.144 RESID 76 (D): C 178.107 178.107 177.907 0.200 RESID 76 (D): CA 56.973 56.973 57.372 -0.399 RESID 76 (D): CB 40.520 40.520 40.882 -0.362 RESID 76 (D): H 7.004 7.004 8.341 -1.337 RESID 77 (W): N 123.008 123.008 122.639 0.369 RESID 77 (W): HA 4.149 4.149 4.316 -0.167 RESID 77 (W): C 176.236 176.236 177.977 -1.741 RESID 77 (W): CA 60.483 60.483 60.443 0.040 RESID 77 (W): CB 28.535 28.535 29.287 -0.752 RESID 77 (W): H 7.112 7.112 7.984 -0.872 RESID 78 (K): N 115.727 115.727 118.222 -2.495 RESID 78 (K): HA 3.245 3.245 3.529 -0.284 RESID 78 (K): C 179.426 179.426 178.875 0.551 RESID 78 (K): CA 60.432 60.432 59.232 1.200 RESID 78 (K): CB 32.745 32.745 31.808 0.937 RESID 78 (K): H 8.431 8.431 8.501 -0.070 RESID 79 (K): N 118.321 118.321 119.874 -1.553 RESID 79 (K): HA 4.020 4.020 3.946 0.074 RESID 79 (K): C 178.239 178.239 178.462 -0.223 RESID 79 (K): CA 59.067 59.067 59.467 -0.400 RESID 79 (K): CB 32.463 32.463 32.494 -0.031 RESID 79 (K): H 7.690 7.690 7.885 -0.195 RESID 80 (A): N 120.679 120.679 122.208 -1.529 RESID 80 (A): HA 4.155 4.155 4.383 -0.228 RESID 80 (A): C 178.811 178.811 180.055 -1.244 RESID 80 (A): CA 55.087 55.087 54.953 0.134 RESID 80 (A): CB 18.758 18.758 18.567 0.191 RESID 80 (A): H 7.560 7.560 8.271 -0.711 RESID 81 (I): N 118.019 118.019 118.961 -0.942 RESID 81 (I): HA 3.402 3.402 3.546 -0.144 RESID 81 (I): C 178.113 178.113 178.226 -0.113 RESID 81 (I): CA 64.520 64.520 64.718 -0.198 RESID 81 (I): CB 38.204 38.204 37.386 0.818 RESID 81 (I): H 7.514 7.514 7.944 -0.430 RESID 82 (E): N 117.252 117.252 120.155 -2.903 RESID 82 (E): HA 4.094 4.094 3.868 0.226 RESID 82 (E): C 179.558 179.558 179.018 0.540 RESID 82 (E): CA 58.580 58.580 59.504 -0.924 RESID 82 (E): CB 29.383 29.383 29.188 0.195 RESID 82 (E): H 7.401 7.401 7.579 -0.178 RESID 83 (E): N 119.340 119.340 119.122 0.218 RESID 83 (E): HA 3.898 3.898 3.946 -0.048 RESID 83 (E): C 178.740 178.740 179.266 -0.526 RESID 83 (E): CA 58.999 58.999 59.091 -0.092 RESID 83 (E): CB 29.920 29.920 29.602 0.318 RESID 83 (E): H 8.191 8.191 8.423 -0.232 RESID 84 (D): N 118.449 118.449 115.899 2.550 RESID 84 (D): HA 4.274 4.274 4.449 -0.175 RESID 84 (D): C 175.597 175.597 175.852 -0.255 RESID 84 (D): CA 55.047 55.047 54.885 0.162 RESID 84 (D): CB 39.896 39.896 41.338 -1.442 RESID 84 (D): H 8.252 8.252 8.184 0.068 RESID 85 (K): N 116.410 116.410 115.836 0.574 RESID 85 (K): HA 3.173 3.173 3.374 -0.201 RESID 85 (K): C 176.856 176.856 174.852 2.004 RESID 85 (K): CA 55.973 55.973 56.175 -0.202 RESID 85 (K): CB 28.868 28.868 28.947 -0.079 RESID 85 (K): H 7.890 7.890 7.511 0.379 RESID 86 (S): N 112.295 112.295 113.714 -1.419 RESID 86 (S): HA 3.139 3.139 3.330 -0.191 RESID 86 (S): C 175.805 175.805 173.029 2.776 RESID 86 (S): CA 53.637 53.637 56.998 -3.361 RESID 86 (S): CB 60.736 60.736 61.422 -0.687 RESID 86 (S): H 7.327 7.327 7.178 0.149 RESID 87 (Y): N 120.962 120.962 126.137 -5.175 RESID 87 (Y): HA 4.305 4.305 4.197 0.108 RESID 87 (Y): C 177.064 177.064 174.072 2.992 RESID 87 (Y): CA 57.223 57.223 57.268 -0.045 RESID 87 (Y): CB 36.353 36.353 36.504 -0.151 RESID 87 (Y): H 6.933 6.933 7.462 -0.529 RESID 88 (W): N 118.597 118.597 120.122 -1.525 RESID 88 (W): HA 4.851 4.851 4.707 0.144 RESID 88 (W): C 175.456 175.456 173.862 1.594 RESID 88 (W): CA 56.236 56.236 55.323 0.913 RESID 88 (W): CB 25.727 25.727 30.152 -4.425 RESID 88 (W): H 6.552 6.552 7.038 -0.486 RESID 89 (N): N 118.067 118.067 120.941 -2.874 RESID 89 (N): HA 5.049 5.049 4.796 0.253 RESID 89 (N): C 173.773 173.773 174.743 -0.970 RESID 89 (N): CA 55.456 55.456 53.693 1.764 RESID 89 (N): CB 39.197 39.197 38.490 0.707 RESID 89 (N): H 7.864 7.864 8.724 -0.860 RESID 90 (Q): N 125.392 125.392 122.127 3.265 RESID 90 (Q): HA 5.497 5.497 5.322 0.175 RESID 90 (Q): C 176.491 176.491 175.097 1.394 RESID 90 (Q): CA 55.460 55.460 54.902 0.558 RESID 90 (Q): CB 31.227 31.227 33.281 -2.054 RESID 90 (Q): H 7.904 7.904 8.569 -0.665 RESID 91 (V): N 114.434 114.434 116.742 -2.308 RESID 91 (V): HA 5.480 5.480 4.960 0.520 RESID 91 (V): C 174.248 174.248 173.081 1.167 RESID 91 (V): CA 59.006 59.006 59.917 -0.911 RESID 91 (V): CB 36.638 36.638 35.367 1.271 RESID 91 (V): H 9.585 9.585 9.193 0.393 RESID 92 (L): N 126.910 126.910 123.918 2.992 RESID 92 (L): HA 4.069 4.069 4.926 -0.857 RESID 92 (L): C 177.696 177.696 176.010 1.686 RESID 92 (L): CA 52.844 52.844 52.228 0.616 RESID 92 (L): CB 42.947 42.947 43.801 -0.855 RESID 92 (L): H 8.941 8.941 8.719 0.222 RESID 93 (L): N 125.673 125.673 126.226 -0.553 RESID 93 (L): HA 4.400 4.400 4.265 0.135 RESID 93 (L): C 177.291 177.291 176.813 0.478 RESID 93 (L): CA 54.951 54.951 55.517 -0.566 RESID 93 (L): CB 43.179 43.179 41.960 1.219 RESID 93 (L): H 8.038 8.038 8.172 -0.134 RESID 94 (Q): N 122.206 122.206 120.075 2.131 RESID 94 (Q): HA 4.237 4.237 4.364 -0.127 RESID 94 (Q): C 178.246 178.246 176.828 1.418 RESID 94 (Q): CA 55.775 55.775 55.272 0.503 RESID 94 (Q): CB 29.255 29.255 29.885 -0.630 RESID 94 (Q): H 9.298 9.298 8.528 0.770 RESID 95 (K): N 122.668 122.668 120.001 2.667 RESID 95 (K): HA 3.966 3.966 3.928 0.038 RESID 95 (K): C 178.787 178.787 178.003 0.784 RESID 95 (K): CA 60.072 60.072 59.692 0.380 RESID 95 (K): CB 32.465 32.465 32.048 0.417 RESID 95 (K): H 8.645 8.645 8.762 -0.117 RESID 96 (D): N 116.775 116.775 119.147 -2.372 RESID 96 (D): HA 4.580 4.580 4.547 0.033 RESID 96 (D): C 176.220 176.220 178.230 -2.010 RESID 96 (D): CA 56.346 56.346 57.212 -0.866 RESID 96 (D): CB 40.557 40.557 40.664 -0.107 RESID 96 (D): H 8.606 8.606 8.265 0.341 RESID 97 (D): N 118.213 118.213 120.261 -2.048 RESID 97 (D): HA 4.927 4.927 4.417 0.510 RESID 97 (D): C 176.954 176.954 178.013 -1.059 RESID 97 (D): CA 55.359 55.359 57.077 -1.718 RESID 97 (D): CB 42.324 42.324 40.887 1.437 RESID 97 (D): H 7.988 7.988 8.378 -0.390 RESID 98 (V): N 118.907 118.907 119.079 -0.172 RESID 98 (V): HA 3.416 3.416 3.646 -0.230 RESID 98 (V): C 176.470 176.470 177.485 -1.015 RESID 98 (V): CA 67.778 67.778 66.314 1.464 RESID 98 (V): CB 32.391 32.391 31.879 0.512 RESID 98 (V): H 7.098 7.098 8.029 -0.931 RESID 99 (K): N 117.909 117.909 118.851 -0.942 RESID 99 (K): HA 3.943 3.943 3.967 -0.024 RESID 99 (K): C 178.762 178.762 178.791 -0.029 RESID 99 (K): CA 60.145 60.145 59.565 0.580 RESID 99 (K): CB 32.012 32.012 31.729 0.283 RESID 99 (K): H 8.304 8.304 7.529 0.775 RESID 100 (D): N 117.843 117.843 119.945 -2.102 RESID 100 (D): HA 4.478 4.478 4.434 0.044 RESID 100 (D): C 179.694 179.694 178.653 1.041 RESID 100 (D): CA 57.526 57.526 57.474 0.052 RESID 100 (D): CB 40.828 40.828 40.819 0.009 RESID 100 (D): H 8.024 8.024 7.868 0.156 RESID 101 (V): N 122.202 122.202 120.139 2.063 RESID 101 (V): HA 3.995 3.995 3.739 0.256 RESID 101 (V): C 178.533 178.533 177.985 0.548 RESID 101 (V): CA 67.002 67.002 65.799 1.202 RESID 101 (V): CB 32.037 32.037 32.033 0.004 RESID 101 (V): H 8.205 8.205 7.368 0.837 RESID 102 (L): N 118.798 118.798 120.027 -1.229 RESID 102 (L): HA 3.780 3.780 3.864 -0.084 RESID 102 (L): C 180.254 180.254 179.296 0.958 RESID 102 (L): CA 58.941 58.941 57.889 1.052 RESID 102 (L): CB 40.439 40.439 41.523 -1.083 RESID 102 (L): H 8.422 8.422 7.774 0.648 RESID 103 (E): N 116.915 116.915 119.053 -2.138 RESID 103 (E): HA 4.135 4.135 4.037 0.098 RESID 103 (E): C 180.910 180.910 179.162 1.748 RESID 103 (E): CA 59.403 59.403 58.960 0.443 RESID 103 (E): CB 29.731 29.731 29.062 0.669 RESID 103 (E): H 8.262 8.262 7.941 0.321 RESID 104 (S): N 117.866 117.866 115.423 2.443 RESID 104 (S): HA 4.216 4.216 4.105 0.111 RESID 104 (S): C 175.455 175.455 175.314 0.141 RESID 104 (S): CA 62.019 62.019 61.283 0.736 RESID 104 (S): CB 62.891 62.891 63.056 -0.165 RESID 104 (S): H 8.544 8.544 7.663 0.881 RESID 105 (Y): N 117.278 117.278 116.252 1.026 RESID 105 (Y): HA 4.272 4.272 4.398 -0.126 RESID 105 (Y): C 174.750 174.750 175.288 -0.538 RESID 105 (Y): CA 59.859 59.859 57.533 2.326 RESID 105 (Y): CB 39.711 39.711 37.942 1.769 RESID 105 (Y): H 7.691 7.691 7.205 0.486 RESID 106 (C): N 116.897 116.897 118.379 -1.482 RESID 106 (C): HA 3.895 3.895 4.029 -0.134 RESID 106 (C): C 174.056 174.056 173.145 0.911 RESID 106 (C): CA 59.610 59.610 59.804 -0.194 RESID 106 (C): CB 25.032 25.032 25.838 -0.806 RESID 106 (C): H 7.862 7.862 8.062 -0.200 RESID 107 (I): N 118.885 118.885 120.699 -1.814 RESID 107 (I): HA 3.339 3.339 4.004 -0.665 RESID 107 (I): C 176.793 176.793 174.758 2.035 RESID 107 (I): CA 62.745 62.745 60.441 2.304 RESID 107 (I): CB 38.079 38.079 38.661 -0.582 RESID 107 (I): H 7.707 7.707 7.381 0.326 RESID 108 (V): N 123.983 123.983 125.283 -1.300 RESID 108 (V): HA 4.274 4.274 4.201 0.073 RESID 108 (V): C 175.476 175.476 175.295 0.181 RESID 108 (V): CA 61.624 61.624 61.103 0.521 RESID 108 (V): CB 33.008 33.008 32.129 0.879 RESID 108 (V): H 8.656 8.656 8.348 0.308 RESID 109 (G): N 110.120 110.120 107.274 2.846 RESID 109 (G): C 169.982 169.982 172.280 -2.298 RESID 109 (G): CA 44.603 44.603 44.565 0.038 RESID 109 (G): H 7.500 7.500 7.318 0.182 RESID 110 (F): N 115.276 115.276 119.280 -4.004 RESID 110 (F): HA 4.774 4.774 5.252 -0.478 RESID 110 (F): C 174.361 174.361 174.484 -0.123 RESID 110 (F): CA 55.687 55.687 55.702 -0.014 RESID 110 (F): CB 41.951 41.951 41.827 0.124 RESID 110 (F): H 8.203 8.203 8.718 -0.515 RESID 111 (P): HA 5.359 5.359 5.006 0.353 RESID 111 (P): C 175.691 175.691 175.750 -0.059 RESID 111 (P): CA 63.157 63.157 62.724 0.433 RESID 111 (P): CB 35.304 35.304 33.278 2.026 RESID 112 (H): N 123.708 123.708 116.556 7.152 RESID 112 (H): HA 4.963 4.963 4.891 0.072 RESID 112 (H): C 173.649 173.649 173.810 -0.161 RESID 112 (H): CA 57.074 57.074 56.432 0.642 RESID 112 (H): CB 32.197 32.197 33.453 -1.256 RESID 112 (H): H 8.952 8.952 8.725 0.227 RESID 113 (I): N 128.596 128.596 125.080 3.516 RESID 113 (I): HA 5.697 5.697 4.945 0.752 RESID 113 (I): C 176.130 176.130 174.571 1.559 RESID 113 (I): CA 60.995 60.995 60.285 0.710 RESID 113 (I): CB 38.055 38.055 40.517 -2.462 RESID 113 (I): H 8.808 8.808 8.944 -0.136 RESID 114 (I): N 119.668 119.668 122.222 -2.554 RESID 114 (I): HA 4.973 4.973 4.872 0.101 RESID 114 (I): C 173.186 173.186 173.344 -0.158 RESID 114 (I): CA 58.730 58.730 58.951 -0.221 RESID 114 (I): CB 42.540 42.540 42.578 -0.038 RESID 114 (I): H 8.721 8.721 8.906 -0.185 RESID 115 (L): N 122.770 122.770 124.491 -1.721 RESID 115 (L): HA 5.275 5.275 5.307 -0.032 RESID 115 (L): C 173.601 173.601 174.671 -1.070 RESID 115 (L): CA 53.782 53.782 52.997 0.785 RESID 115 (L): CB 46.134 46.134 45.576 0.558 RESID 115 (L): H 8.665 8.665 9.021 -0.356 RESID 116 (V): N 130.411 130.411 120.181 10.230 RESID 116 (V): HA 4.858 4.858 5.276 -0.418 RESID 116 (V): C 174.565 174.565 175.662 -1.097 RESID 116 (V): CA 60.804 60.804 58.779 2.025 RESID 116 (V): CB 33.915 33.915 34.925 -1.010 RESID 116 (V): H 9.472 9.472 9.037 0.435 RESID 117 (D): N 127.896 127.896 125.914 1.982 RESID 117 (D): HA 4.392 4.392 4.893 -0.501 RESID 117 (D): C 176.567 176.567 175.987 0.580 RESID 117 (D): CA 52.600 52.600 55.057 -2.457 RESID 117 (D): CB 40.584 40.584 40.103 0.481 RESID 117 (D): H 9.429 9.429 8.802 0.627 RESID 118 (P): HA 4.194 4.194 4.365 -0.171 RESID 118 (P): C 177.534 177.534 177.963 -0.429 RESID 118 (P): CA 65.165 65.165 65.149 0.016 RESID 118 (P): CB 32.813 32.813 32.021 0.792 RESID 119 (E): N 114.015 114.015 117.440 -3.425 RESID 119 (E): HA 4.339 4.339 4.160 0.179 RESID 119 (E): C 176.722 176.722 177.413 -0.691 RESID 119 (E): CA 55.639 55.639 57.666 -2.027 RESID 119 (E): CB 30.577 30.577 29.671 0.906 RESID 119 (E): H 7.733 7.733 8.797 -1.064 RESID 120 (G): N 108.218 108.218 106.440 1.778 RESID 120 (G): C 174.110 174.110 172.697 1.413 RESID 120 (G): CA 45.396 45.396 45.041 0.355 RESID 120 (G): H 8.588 8.588 7.760 0.828 RESID 121 (K): N 121.778 121.778 119.261 2.517 RESID 121 (K): HA 4.859 4.859 5.247 -0.388 RESID 121 (K): C 176.458 176.458 175.552 0.906 RESID 121 (K): CA 54.962 54.962 54.464 0.498 RESID 121 (K): CB 33.452 33.452 35.606 -2.154 RESID 121 (K): H 8.600 8.600 7.761 0.839 RESID 122 (I): N 122.058 122.058 123.672 -1.614 RESID 122 (I): HA 4.272 4.272 4.503 -0.231 RESID 122 (I): C 177.084 177.084 176.534 0.550 RESID 122 (I): CA 62.819 62.819 62.235 0.584 RESID 122 (I): CB 38.648 38.648 37.697 0.951 RESID 122 (I): H 9.006 9.006 9.022 -0.016 RESID 123 (V): N 120.561 120.561 125.616 -5.055 RESID 123 (V): HA 4.755 4.755 4.347 0.408 RESID 123 (V): C 175.584 175.584 174.640 0.944 RESID 123 (V): CA 61.151 61.151 62.652 -1.501 RESID 123 (V): CB 33.401 33.401 32.385 1.016 RESID 123 (V): H 9.054 9.054 8.501 0.553 RESID 124 (A): N 121.102 121.102 122.065 -0.963 RESID 124 (A): HA 4.657 4.657 4.783 -0.126 RESID 124 (A): C 174.832 174.832 175.031 -0.199 RESID 124 (A): CA 52.460 52.460 51.318 1.142 RESID 124 (A): CB 22.830 22.830 21.281 1.549 RESID 124 (A): H 7.793 7.793 7.435 0.358 RESID 125 (K): N 117.637 117.637 121.940 -4.303 RESID 125 (K): HA 5.033 5.033 4.868 0.165 RESID 125 (K): C 173.417 173.417 175.347 -1.930 RESID 125 (K): CA 55.141 55.141 55.623 -0.482 RESID 125 (K): CB 36.651 36.651 36.057 0.594 RESID 125 (K): H 8.872 8.872 8.237 0.635 RESID 126 (E): N 115.236 115.236 116.857 -1.621 RESID 126 (E): HA 3.998 3.998 4.110 -0.112 RESID 126 (E): C 175.998 175.998 176.284 -0.286 RESID 126 (E): CA 56.962 56.962 57.636 -0.674 RESID 126 (E): CB 26.435 26.435 28.308 -1.873 RESID 126 (E): H 7.941 7.941 8.722 -0.781 RESID 127 (L): N 118.584 118.584 118.372 0.212 RESID 127 (L): HA 4.382 4.382 4.351 0.031 RESID 127 (L): C 176.766 176.766 176.551 0.215 RESID 127 (L): CA 54.609 54.609 55.359 -0.750 RESID 127 (L): CB 43.963 43.963 42.808 1.155 RESID 127 (L): H 7.300 7.300 7.266 0.034 RESID 128 (R): N 118.625 118.625 118.584 0.041 RESID 128 (R): HA 4.475 4.475 4.743 -0.268 RESID 128 (R): C 177.113 177.113 177.008 0.105 RESID 128 (R): CA 53.390 53.390 53.873 -0.483 RESID 128 (R): CB 34.612 34.612 32.876 1.736 RESID 128 (R): H 7.929 7.929 7.864 0.065 RESID 129 (G): N 114.010 114.010 114.855 -0.845 RESID 129 (G): C 175.931 175.931 174.707 1.224 RESID 129 (G): CA 45.461 45.461 46.994 -1.533 RESID 129 (G): H 10.649 10.649 9.672 0.977 RESID 130 (D): N 123.975 123.975 123.602 0.373 RESID 130 (D): HA 4.532 4.532 3.757 0.775 RESID 130 (D): C 177.507 177.507 177.936 -0.429 RESID 130 (D): CA 57.372 57.372 57.490 -0.118 RESID 130 (D): CB 40.903 40.903 40.268 0.635 RESID 130 (D): H 8.540 8.540 8.407 0.133 RESID 131 (D): N 116.806 116.806 120.123 -3.317 RESID 131 (D): HA 4.570 4.570 4.392 0.178 RESID 131 (D): C 179.038 179.038 178.147 0.891 RESID 131 (D): CA 56.983 56.983 57.214 -0.231 RESID 131 (D): CB 40.934 40.934 40.795 0.139 RESID 131 (D): H 7.907 7.907 8.241 -0.334 RESID 132 (L): N 123.869 123.869 118.538 5.331 RESID 132 (L): HA 3.791 3.791 4.022 -0.231 RESID 132 (L): C 176.343 176.343 178.252 -1.909 RESID 132 (L): CA 59.784 59.784 58.472 1.312 RESID 132 (L): CB 41.768 41.768 40.896 0.872 RESID 132 (L): H 7.542 7.542 7.285 0.257 RESID 133 (Y): N 120.042 120.042 119.931 0.111 RESID 133 (Y): HA 3.996 3.996 4.052 -0.056 RESID 133 (Y): C 177.426 177.426 177.357 0.069 RESID 133 (Y): CA 62.133 62.133 61.865 0.268 RESID 133 (Y): CB 38.576 38.576 38.736 -0.160 RESID 133 (Y): H 7.384 7.384 7.543 -0.159 RESID 134 (N): N 114.936 114.936 117.661 -2.725 RESID 134 (N): HA 4.403 4.403 4.383 0.020 RESID 134 (N): C 178.703 178.703 177.896 0.807 RESID 134 (N): CA 55.809 55.809 56.748 -0.939 RESID 134 (N): CB 38.208 38.208 38.323 -0.115 RESID 134 (N): H 8.399 8.399 8.592 -0.193 RESID 135 (T): N 117.387 117.387 116.791 0.596 RESID 135 (T): HA 3.920 3.920 4.112 -0.192 RESID 135 (T): C 175.323 175.323 176.813 -1.490 RESID 135 (T): CA 67.402 67.402 66.894 0.508 RESID 135 (T): CB 68.111 68.111 68.791 -0.680 RESID 135 (T): H 8.265 8.265 8.587 -0.322 RESID 136 (V): N 121.207 121.207 121.888 -0.681 RESID 136 (V): HA 3.015 3.015 3.363 -0.348 RESID 136 (V): C 176.457 176.457 177.010 -0.553 RESID 136 (V): CA 68.272 68.272 66.799 1.473 RESID 136 (V): CB 30.941 30.941 31.171 -0.230 RESID 136 (V): H 7.595 7.595 7.475 0.120 RESID 137 (E): N 118.266 118.266 120.240 -1.974 RESID 137 (E): HA 2.682 2.682 4.275 -1.593 RESID 137 (E): C 177.482 177.482 178.742 -1.260 RESID 137 (E): CA 59.930 59.930 59.917 0.013 RESID 137 (E): CB 29.782 29.782 29.252 0.530 RESID 137 (E): H 8.114 8.114 8.320 -0.206 RESID 138 (K): N 116.431 116.431 118.836 -2.405 RESID 138 (K): HA 3.768 3.768 3.980 -0.212 RESID 138 (K): C 179.193 179.193 178.548 0.645 RESID 138 (K): CA 59.040 59.040 59.453 -0.413 RESID 138 (K): CB 32.158 32.158 32.386 -0.228 RESID 138 (K): H 7.133 7.133 8.107 -0.974 RESID 139 (F): N 116.336 116.336 120.243 -3.907 RESID 139 (F): HA 4.010 4.010 4.223 -0.213 RESID 139 (F): C 177.855 177.855 177.167 0.688 RESID 139 (F): CA 62.384 62.384 61.512 0.872 RESID 139 (F): CB 39.352 39.352 39.263 0.089 RESID 139 (F): H 7.338 7.338 7.905 -0.567 RESID 140 (V): N 116.491 116.491 119.083 -2.592 RESID 140 (V): HA 3.524 3.524 3.514 0.010 RESID 140 (V): C 177.747 177.747 176.775 0.972 RESID 140 (V): CA 65.242 65.242 65.901 -0.659 RESID 140 (V): CB 31.390 31.390 31.734 -0.344 RESID 140 (V): H 8.332 8.332 8.499 -0.167 RESID 141 (N): N 116.956 116.956 119.884 -2.928 RESID 141 (N): HA 4.826 4.826 4.668 0.158 RESID 141 (N): C 176.997 176.997 176.694 0.303 RESID 141 (N): CA 53.677 53.677 53.651 0.026 RESID 141 (N): CB 38.448 38.448 37.497 0.951 RESID 141 (N): H 7.862 7.862 7.925 -0.063 RESID 142 (G): N 107.938 107.938 112.316 -4.378 RESID 142 (G): C 174.336 174.336 174.868 -0.532 RESID 142 (G): CA 45.985 45.985 46.944 -0.959 RESID 142 (G): H 7.466 7.466 8.210 -0.744 RESID 143 (A): N 123.441 123.441 124.487 -1.046 RESID 143 (A): HA 4.341 4.341 4.399 -0.058 RESID 143 (A): C 178.212 178.212 177.486 0.726 RESID 143 (A): CA 52.826 52.826 52.712 0.115 RESID 143 (A): CB 19.244 19.244 18.577 0.667 RESID 143 (A): H 7.950 7.950 8.097 -0.147 RESID 144 (K): N 120.149 120.149 123.495 -3.346 RESID 144 (K): HA 4.295 4.295 4.262 0.033 RESID 144 (K): C 176.945 176.945 177.590 -0.645 RESID 144 (K): CA 56.519 56.519 57.854 -1.335 RESID 144 (K): CB 33.030 33.030 32.856 0.174 RESID 144 (K): H 8.187 8.187 8.490 -0.303 RESID 145 (E): N 120.992 120.992 118.310 2.682 RESID 145 (E): HA 4.295 4.295 4.309 -0.014 RESID 145 (E): C 177.116 177.116 177.154 -0.038 RESID 145 (E): CA 56.903 56.903 56.211 0.692 RESID 145 (E): CB 30.242 30.242 29.152 1.089 RESID 145 (E): H 8.363 8.363 8.182 0.181 RESID 146 (G): N 109.467 109.467 107.479 1.988 RESID 146 (G): C 174.108 174.108 174.421 -0.313 RESID 146 (G): CA 45.401 45.401 44.683 0.718 RESID 146 (G): H 8.371 8.371 8.001 0.370 RESID 151 (H): HA 4.609 4.609 4.062 0.547 RESID 151 (H): C 174.258 174.258 174.894 -0.636 RESID 151 (H): CA 56.165 56.165 56.403 -0.238 RESID 151 (H): CB 30.833 30.833 28.418 2.415 N HA C CA CB H RESID 3 (L): ----- 0.147 0.171 0.266 2.688 ----- RESID 4 (A): -1.923 -0.273 2.220 0.901 -1.025 0.235 RESID 5 (T): ----- -0.566 -0.925 -0.299 -0.151 ----- RESID 6 (G): -1.866 ----- -0.018 0.048 ----- 0.461 RESID 7 (S): -3.199 -0.015 -0.514 0.118 0.113 0.012 RESID 8 (V): -1.972 -0.369 0.347 1.024 0.077 0.183 RESID 9 (A): 0.799 -0.357 -0.649 0.800 -0.541 -0.317 RESID 10 (P): ----- -0.014 -0.899 0.362 0.112 ----- RESID 11 (A): 0.771 -0.248 -0.085 2.218 0.574 -0.113 RESID 12 (I): -9.516 0.032 -0.994 0.227 5.655 -0.520 RESID 13 (T): -2.328 -0.144 -1.149 0.820 2.245 -1.405 RESID 14 (G): -1.176 ----- -2.098 1.492 ----- -1.203 RESID 15 (I): -1.925 -0.028 0.342 -1.782 -0.446 -1.008 RESID 16 (D): -1.167 0.688 1.606 -0.388 0.675 0.376 RESID 17 (L): -1.434 -0.116 -0.425 0.006 1.652 -0.762 RESID 18 (K): -1.909 0.236 -0.791 -2.580 -0.283 -0.111 RESID 19 (G): 1.161 ----- 1.021 1.046 ----- -0.621 RESID 20 (N): 0.892 -0.079 0.151 0.045 -1.137 -0.163 RESID 21 (S): -0.787 0.074 0.311 0.312 0.335 0.011 RESID 22 (V): 1.842 0.103 1.154 1.427 0.824 0.061 RESID 23 (S): 7.738 0.363 -1.331 0.708 1.253 0.363 RESID 24 (L): 9.170 -0.289 1.962 1.011 0.447 0.412 RESID 25 (N): -3.402 -0.195 -0.661 -0.691 0.815 -0.112 RESID 26 (D): -0.521 -0.065 0.152 -0.221 -0.856 -0.339 RESID 27 (F): 1.297 -0.220 -1.356 0.283 0.350 0.080 RESID 28 (K): -0.616 0.311 0.428 0.209 -0.509 -0.719 RESID 29 (G): 4.972 ----- 0.251 -0.430 ----- 0.393 RESID 30 (K): 3.082 0.232 1.951 0.870 -0.872 0.805 RESID 31 (Y): -2.548 -0.225 -0.365 1.530 3.069 -0.096 RESID 32 (V): -4.792 0.046 1.111 -1.869 2.940 0.598 RESID 33 (L): -0.170 0.261 -0.333 -0.290 0.745 -0.573 RESID 34 (V): 0.079 0.426 -0.263 0.523 0.371 0.189 RESID 35 (D): -5.402 0.425 -1.129 -3.090 -1.209 -0.230 RESID 36 (F): 2.112 0.331 -0.169 0.289 -0.144 -0.217 RESID 37 (W): -1.305 0.480 -0.841 0.007 -0.066 -0.134 RESID 38 (F): -2.763 -0.019 1.842 0.070 -0.414 -1.054 RESID 39 (A): 1.445 -0.337 0.306 1.400 0.865 0.967 RESID 40 (G): -2.659 ----- -2.008 -0.567 ----- -0.150 RESID 41 (C): 5.036 -0.118 1.468 0.205 -0.096 -0.412 RESID 42 (S): ----- -0.429 ----- 0.503 -0.737 ----- RESID 43 (W): 5.765 0.093 2.253 -0.266 0.028 ----- RESID 44 (C): 7.013 0.187 1.595 2.116 3.393 1.093 RESID 45 (R): -0.127 -0.243 2.817 -0.786 -1.976 0.578 RESID 46 (K): 3.641 0.133 0.677 1.939 1.292 0.639 RESID 47 (E): -3.581 0.472 0.748 -1.214 -0.556 0.038 RESID 48 (T): -1.956 -0.020 -1.575 0.563 -0.103 0.162 RESID 49 (P): ----- 0.228 1.136 0.460 0.235 ----- RESID 50 (Y): -0.181 -0.091 0.755 0.097 0.510 -0.120 RESID 51 (L): 1.921 -0.351 -1.105 1.159 1.736 -0.376 RESID 52 (L): -0.161 0.007 0.175 0.037 0.990 0.304 RESID 53 (K): -0.907 -0.319 0.579 0.129 1.048 0.035 RESID 54 (T): 0.901 -0.523 -1.061 0.122 -0.513 -0.686 RESID 55 (Y): -0.171 0.103 -0.312 0.948 0.655 0.920 RESID 56 (N): -2.474 -0.023 0.704 0.012 -0.489 0.197 RESID 57 (A): -1.838 -0.177 2.635 0.469 -0.151 -0.994 RESID 58 (F): -3.875 0.413 -0.388 -0.921 0.232 -0.162 RESID 59 (K): -0.064 0.378 0.125 0.092 -1.210 0.320 RESID 60 (D): 0.775 0.282 0.834 -0.416 0.365 0.315 RESID 61 (K): 1.507 0.022 -0.704 -0.566 0.033 0.237 RESID 62 (G): ----- ----- 0.488 1.871 ----- ----- RESID 63 (F): -0.158 0.380 0.290 -0.603 -0.249 -0.229 RESID 64 (T): 3.037 -0.755 -2.170 0.145 -2.669 -0.695 RESID 65 (I): -5.719 0.065 -1.031 -1.001 0.311 -1.506 RESID 66 (Y): 2.390 0.274 -0.893 -0.494 1.109 -0.210 RESID 67 (G): -1.538 ----- -0.088 -0.167 ----- -0.154 RESID 68 (V): -1.415 -0.062 -0.904 -0.957 1.252 0.316 RESID 69 (S): -5.088 0.518 2.532 -2.515 -0.863 -0.980 RESID 70 (T): -4.670 0.041 2.010 1.062 -1.426 -0.629 RESID 71 (D): 4.103 -0.313 -0.497 2.704 0.627 1.348 RESID 72 (R): -1.373 -0.223 1.181 0.709 0.153 -0.346 RESID 73 (R): -1.610 0.057 1.081 -0.476 -2.788 0.389 RESID 74 (E): 4.072 -0.227 0.179 -0.129 0.088 0.186 RESID 75 (E): -0.487 0.023 -0.098 0.054 0.410 0.961 RESID 76 (D): -0.420 -0.144 0.200 -0.399 -0.362 -1.337 RESID 77 (W): 0.369 -0.167 -1.741 0.040 -0.752 -0.872 RESID 78 (K): -2.495 -0.284 0.551 1.200 0.937 -0.070 RESID 79 (K): -1.553 0.074 -0.223 -0.400 -0.031 -0.195 RESID 80 (A): -1.529 -0.228 -1.244 0.134 0.191 -0.711 RESID 81 (I): -0.942 -0.144 -0.113 -0.198 0.818 -0.430 RESID 82 (E): -2.903 0.226 0.540 -0.924 0.195 -0.178 RESID 83 (E): 0.218 -0.048 -0.526 -0.092 0.318 -0.232 RESID 84 (D): 2.550 -0.175 -0.255 0.162 -1.442 0.068 RESID 85 (K): 0.574 -0.201 2.004 -0.202 -0.079 0.379 RESID 86 (S): -1.419 -0.191 2.776 -3.361 -0.687 0.149 RESID 87 (Y): -5.175 0.108 2.992 -0.045 -0.151 -0.529 RESID 88 (W): -1.525 0.144 1.594 0.913 -4.425 -0.486 RESID 89 (N): -2.874 0.253 -0.970 1.764 0.707 -0.860 RESID 90 (Q): 3.265 0.175 1.394 0.558 -2.054 -0.665 RESID 91 (V): -2.308 0.520 1.167 -0.911 1.271 0.393 RESID 92 (L): 2.992 -0.857 1.686 0.616 -0.855 0.222 RESID 93 (L): -0.553 0.135 0.478 -0.566 1.219 -0.134 RESID 94 (Q): 2.131 -0.127 1.418 0.503 -0.630 0.770 RESID 95 (K): 2.667 0.038 0.784 0.380 0.417 -0.117 RESID 96 (D): -2.372 0.033 -2.010 -0.866 -0.107 0.341 RESID 97 (D): -2.048 0.510 -1.059 -1.718 1.437 -0.390 RESID 98 (V): -0.172 -0.230 -1.015 1.464 0.512 -0.931 RESID 99 (K): -0.942 -0.024 -0.029 0.580 0.283 0.775 RESID 100 (D): -2.102 0.044 1.041 0.052 0.009 0.156 RESID 101 (V): 2.063 0.256 0.548 1.202 0.004 0.837 RESID 102 (L): -1.229 -0.084 0.958 1.052 -1.083 0.648 RESID 103 (E): -2.138 0.098 1.748 0.443 0.669 0.321 RESID 104 (S): 2.443 0.111 0.141 0.736 -0.165 0.881 RESID 105 (Y): 1.026 -0.126 -0.538 2.326 1.769 0.486 RESID 106 (C): -1.482 -0.134 0.911 -0.194 -0.806 -0.200 RESID 107 (I): -1.814 -0.665 2.035 2.304 -0.582 0.326 RESID 108 (V): -1.300 0.073 0.181 0.521 0.879 0.308 RESID 109 (G): 2.846 ----- -2.298 0.038 ----- 0.182 RESID 110 (F): -4.004 -0.478 -0.123 -0.014 0.124 -0.515 RESID 111 (P): ----- 0.353 -0.059 0.433 2.026 ----- RESID 112 (H): 7.152 0.072 -0.161 0.642 -1.256 0.227 RESID 113 (I): 3.516 0.752 1.559 0.710 -2.462 -0.136 RESID 114 (I): -2.554 0.101 -0.158 -0.221 -0.038 -0.185 RESID 115 (L): -1.721 -0.032 -1.070 0.785 0.558 -0.356 RESID 116 (V): 10.230 -0.418 -1.097 2.025 -1.010 0.435 RESID 117 (D): 1.982 -0.501 0.580 -2.457 0.481 0.627 RESID 118 (P): ----- -0.171 -0.429 0.016 0.792 ----- RESID 119 (E): -3.425 0.179 -0.691 -2.027 0.906 -1.064 RESID 120 (G): 1.778 ----- 1.413 0.355 ----- 0.828 RESID 121 (K): 2.517 -0.388 0.906 0.498 -2.154 0.839 RESID 122 (I): -1.614 -0.231 0.550 0.584 0.951 -0.016 RESID 123 (V): -5.055 0.408 0.944 -1.501 1.016 0.553 RESID 124 (A): -0.963 -0.126 -0.199 1.142 1.549 0.358 RESID 125 (K): -4.303 0.165 -1.930 -0.482 0.594 0.635 RESID 126 (E): -1.621 -0.112 -0.286 -0.674 -1.873 -0.781 RESID 127 (L): 0.212 0.031 0.215 -0.750 1.155 0.034 RESID 128 (R): 0.041 -0.268 0.105 -0.483 1.736 0.065 RESID 129 (G): -0.845 ----- 1.224 -1.533 ----- 0.977 RESID 130 (D): 0.373 0.775 -0.429 -0.118 0.635 0.133 RESID 131 (D): -3.317 0.178 0.891 -0.231 0.139 -0.334 RESID 132 (L): 5.331 -0.231 -1.909 1.312 0.872 0.257 RESID 133 (Y): 0.111 -0.056 0.069 0.268 -0.160 -0.159 RESID 134 (N): -2.725 0.020 0.807 -0.939 -0.115 -0.193 RESID 135 (T): 0.596 -0.192 -1.490 0.508 -0.680 -0.322 RESID 136 (V): -0.681 -0.348 -0.553 1.473 -0.230 0.120 RESID 137 (E): -1.974 -1.593 -1.260 0.013 0.530 -0.206 RESID 138 (K): -2.405 -0.212 0.645 -0.413 -0.228 -0.974 RESID 139 (F): -3.907 -0.213 0.688 0.872 0.089 -0.567 RESID 140 (V): -2.592 0.010 0.972 -0.659 -0.344 -0.167 RESID 141 (N): -2.928 0.158 0.303 0.026 0.951 -0.063 RESID 142 (G): -4.378 ----- -0.532 -0.959 ----- -0.744 RESID 143 (A): -1.046 -0.058 0.726 0.115 0.667 -0.147 RESID 144 (K): -3.346 0.033 -0.645 -1.335 0.174 -0.303 RESID 145 (E): 2.682 -0.014 -0.038 0.692 1.089 0.181 RESID 146 (G): 1.988 ----- -0.313 0.718 ----- 0.370 RESID 151 (H): ----- 0.547 -0.636 -0.238 2.415 ----- DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 136 Average Difference: 0.355 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 158 Average Difference: 0.005 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 144 Average Difference: -0.163 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 146 Average Difference: -0.087 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 134 Average Difference: -0.208 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 135 Average Difference: 0.043 +/- 0.560 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.242 -0.250 RESID 2 (S): CA 57.555 57.555 61.590 -4.035 RESID 2 (S): CB 64.977 64.977 63.541 1.437 RESID 3 (L): HA 4.439 4.439 4.537 -0.098 RESID 3 (L): C 176.631 176.631 175.495 1.136 RESID 3 (L): CA 54.564 54.564 53.925 0.639 RESID 3 (L): CB 42.724 42.724 40.622 2.102 RESID 4 (A): N 125.483 125.483 121.179 4.304 RESID 4 (A): HA 4.379 4.379 4.065 0.314 RESID 4 (A): C 179.642 179.642 175.958 3.684 RESID 4 (A): CA 51.735 51.735 53.836 -2.101 RESID 4 (A): CB 19.752 19.752 18.328 1.424 RESID 4 (A): H 8.483 8.483 7.506 0.977 RESID 5 (T): HA 3.845 3.845 4.584 -0.739 RESID 5 (T): C 175.487 175.487 174.687 0.800 RESID 5 (T): CA 64.531 64.531 60.332 4.199 RESID 5 (T): CB 68.108 68.108 71.073 -2.965 RESID 6 (G): N 114.298 114.298 111.865 2.433 RESID 6 (G): C 174.324 174.324 174.316 0.008 RESID 6 (G): CA 44.835 44.835 45.157 -0.322 RESID 6 (G): H 9.511 9.511 9.173 0.338 RESID 7 (S): N 115.270 115.270 116.990 -1.720 RESID 7 (S): HA 4.500 4.500 4.562 -0.062 RESID 7 (S): C 173.315 173.315 174.158 -0.843 RESID 7 (S): CA 58.915 58.915 58.002 0.913 RESID 7 (S): CB 64.308 64.308 64.144 0.163 RESID 7 (S): H 7.736 7.736 7.923 -0.187 RESID 8 (V): N 123.708 123.708 124.796 -1.088 RESID 8 (V): HA 3.832 3.832 4.017 -0.185 RESID 8 (V): C 176.673 176.673 176.142 0.531 RESID 8 (V): CA 63.673 63.673 62.861 0.812 RESID 8 (V): CB 32.222 32.222 31.469 0.753 RESID 8 (V): H 8.632 8.632 8.508 0.123 RESID 9 (A): N 133.040 133.040 132.831 0.209 RESID 9 (A): HA 4.263 4.263 4.774 -0.511 RESID 9 (A): C 175.404 175.404 175.712 -0.308 RESID 9 (A): CA 50.955 50.955 50.038 0.916 RESID 9 (A): CB 18.030 18.030 18.953 -0.923 RESID 9 (A): H 8.448 8.448 8.784 -0.336 RESID 10 (P): HA 4.331 4.331 4.391 -0.060 RESID 10 (P): C 175.071 175.071 176.034 -0.963 RESID 10 (P): CA 62.641 62.641 62.425 0.216 RESID 10 (P): CB 32.324 32.324 32.231 0.093 RESID 11 (A): N 124.172 124.172 123.487 0.685 RESID 11 (A): HA 4.244 4.244 4.569 -0.325 RESID 11 (A): C 177.688 177.688 177.814 -0.126 RESID 11 (A): CA 53.621 53.621 51.354 2.267 RESID 11 (A): CB 19.327 19.327 19.400 -0.073 RESID 11 (A): H 8.221 8.221 8.296 -0.075 RESID 12 (I): N 117.815 117.815 126.533 -8.718 RESID 12 (I): HA 4.328 4.328 4.355 -0.027 RESID 12 (I): C 175.013 175.013 175.296 -0.283 RESID 12 (I): CA 62.166 62.166 61.411 0.755 RESID 12 (I): CB 44.290 44.290 39.011 5.279 RESID 12 (I): H 7.693 7.693 8.606 -0.913 RESID 13 (T): N 121.186 121.186 122.141 -0.955 RESID 13 (T): HA 4.840 4.840 5.147 -0.307 RESID 13 (T): C 172.625 172.625 173.770 -1.145 RESID 13 (T): CA 62.297 62.297 61.533 0.764 RESID 13 (T): CB 71.585 71.585 70.356 1.228 RESID 13 (T): H 8.363 8.363 8.739 -0.376 RESID 14 (G): N 110.785 110.785 112.272 -1.487 RESID 14 (G): C 170.040 170.040 171.957 -1.917 RESID 14 (G): CA 44.390 44.390 43.441 0.948 RESID 14 (G): H 7.993 7.993 8.630 -0.637 RESID 15 (I): N 119.088 119.088 120.352 -1.264 RESID 15 (I): HA 5.125 5.125 4.998 0.127 RESID 15 (I): C 176.359 176.359 176.051 0.308 RESID 15 (I): CA 58.614 58.614 60.224 -1.610 RESID 15 (I): CB 38.639 38.639 38.253 0.386 RESID 15 (I): H 7.973 7.973 8.413 -0.440 RESID 16 (D): N 126.633 126.633 128.210 -1.577 RESID 16 (D): HA 5.849 5.849 5.210 0.639 RESID 16 (D): C 179.190 179.190 177.452 1.738 RESID 16 (D): CA 52.880 52.880 53.276 -0.396 RESID 16 (D): CB 42.275 42.275 42.739 -0.464 RESID 16 (D): H 9.335 9.335 8.880 0.455 RESID 17 (L): N 116.648 116.648 118.447 -1.799 RESID 17 (L): HA 4.174 4.174 4.051 0.123 RESID 17 (L): C 178.432 178.432 179.297 -0.865 RESID 17 (L): CA 57.981 57.981 57.647 0.334 RESID 17 (L): CB 42.986 42.986 41.748 1.238 RESID 17 (L): H 8.071 8.071 8.729 -0.658 RESID 18 (K): N 117.401 117.401 118.147 -0.746 RESID 18 (K): HA 4.509 4.509 4.159 0.350 RESID 18 (K): C 176.793 176.793 177.362 -0.569 RESID 18 (K): CA 55.435 55.435 58.126 -2.691 RESID 18 (K): CB 33.063 33.063 32.862 0.201 RESID 18 (K): H 8.207 8.207 9.036 -0.829 RESID 19 (G): N 108.061 108.061 106.490 1.571 RESID 19 (G): C 174.649 174.649 174.001 0.648 RESID 19 (G): CA 45.597 45.597 44.546 1.051 RESID 19 (G): H 8.099 8.099 8.030 0.069 RESID 20 (N): N 121.012 121.012 119.605 1.407 RESID 20 (N): HA 4.905 4.905 4.944 -0.039 RESID 20 (N): C 174.827 174.827 174.506 0.321 RESID 20 (N): CA 52.467 52.467 52.551 -0.084 RESID 20 (N): CB 39.676 39.676 40.676 -1.000 RESID 20 (N): H 8.945 8.945 9.291 -0.346 RESID 21 (S): N 117.285 117.285 117.508 -0.223 RESID 21 (S): HA 5.000 5.000 4.961 0.039 RESID 21 (S): C 174.911 174.911 174.210 0.701 RESID 21 (S): CA 58.730 58.730 57.957 0.773 RESID 21 (S): CB 63.162 63.162 62.554 0.608 RESID 21 (S): H 8.740 8.740 8.632 0.108 RESID 22 (V): N 128.665 128.665 128.931 -0.266 RESID 22 (V): HA 4.380 4.380 4.346 0.034 RESID 22 (V): C 176.276 176.276 174.497 1.779 RESID 22 (V): CA 62.953 62.953 60.850 2.103 RESID 22 (V): CB 35.582 35.582 34.335 1.247 RESID 22 (V): H 9.125 9.125 8.754 0.371 RESID 23 (S): N 127.457 127.457 121.489 5.968 RESID 23 (S): HA 5.878 5.878 5.540 0.338 RESID 23 (S): C 174.436 174.436 175.560 -1.124 RESID 23 (S): CA 57.101 57.101 56.550 0.551 RESID 23 (S): CB 66.078 66.078 64.909 1.169 RESID 23 (S): H 8.971 8.971 9.459 -0.488 RESID 24 (L): N 126.734 126.734 123.145 3.589 RESID 24 (L): HA 3.467 3.467 3.766 -0.299 RESID 24 (L): C 179.852 179.852 177.604 2.248 RESID 24 (L): CA 58.203 58.203 57.339 0.864 RESID 24 (L): CB 41.978 41.978 41.988 -0.010 RESID 24 (L): H 8.450 8.450 8.419 0.031 RESID 25 (N): N 115.642 115.642 114.169 1.473 RESID 25 (N): HA 4.242 4.242 4.459 -0.217 RESID 25 (N): C 176.246 176.246 176.188 0.058 RESID 25 (N): CA 55.370 55.370 55.315 0.056 RESID 25 (N): CB 38.771 38.771 37.563 1.208 RESID 25 (N): H 8.505 8.505 8.769 -0.264 RESID 26 (D): N 119.722 119.722 121.132 -1.410 RESID 26 (D): HA 4.205 4.205 4.393 -0.188 RESID 26 (D): C 176.708 176.708 176.303 0.405 RESID 26 (D): CA 56.525 56.525 56.403 0.122 RESID 26 (D): CB 39.280 39.280 40.457 -1.177 RESID 26 (D): H 7.731 7.731 7.619 0.112 RESID 27 (F): N 116.827 116.827 116.534 0.293 RESID 27 (F): HA 4.480 4.480 4.636 -0.156 RESID 27 (F): C 174.227 174.227 175.625 -1.398 RESID 27 (F): CA 57.071 57.071 57.065 0.006 RESID 27 (F): CB 39.719 39.719 39.681 0.038 RESID 27 (F): H 7.390 7.390 7.457 -0.067 RESID 28 (K): N 120.357 120.357 120.996 -0.639 RESID 28 (K): HA 4.387 4.387 4.010 0.377 RESID 28 (K): C 177.845 177.845 177.304 0.541 RESID 28 (K): CA 58.002 58.002 57.940 0.062 RESID 28 (K): CB 32.544 32.544 32.859 -0.315 RESID 28 (K): H 6.883 6.883 7.314 -0.431 RESID 29 (G): N 112.653 112.653 109.373 3.280 RESID 29 (G): C 173.799 173.799 173.601 0.198 RESID 29 (G): CA 44.988 44.988 45.343 -0.355 RESID 29 (G): H 8.930 8.930 8.651 0.279 RESID 30 (K): N 120.516 120.516 117.552 2.964 RESID 30 (K): HA 4.635 4.635 4.484 0.151 RESID 30 (K): C 176.505 176.505 174.563 1.942 RESID 30 (K): CA 55.180 55.180 54.461 0.719 RESID 30 (K): CB 34.857 34.857 35.994 -1.137 RESID 30 (K): H 8.098 8.098 7.342 0.756 RESID 31 (Y): N 117.383 117.383 119.627 -2.244 RESID 31 (Y): HA 4.654 4.654 4.837 -0.183 RESID 31 (Y): C 175.551 175.551 175.820 -0.269 RESID 31 (Y): CA 60.165 60.165 58.622 1.543 RESID 31 (Y): CB 41.193 41.193 38.563 2.630 RESID 31 (Y): H 8.263 8.263 8.923 -0.660 RESID 32 (V): N 120.900 120.900 126.112 -5.212 RESID 32 (V): HA 4.439 4.439 4.659 -0.220 RESID 32 (V): C 175.975 175.975 174.947 1.028 RESID 32 (V): CA 59.706 59.706 61.305 -1.599 RESID 32 (V): CB 35.507 35.507 32.300 3.207 RESID 32 (V): H 9.244 9.244 9.245 -0.001 RESID 33 (L): N 130.058 130.058 131.203 -1.145 RESID 33 (L): HA 5.173 5.173 5.007 0.166 RESID 33 (L): C 174.693 174.693 175.135 -0.442 RESID 33 (L): CA 53.348 53.348 53.839 -0.491 RESID 33 (L): CB 44.321 44.321 43.377 0.944 RESID 33 (L): H 8.161 8.161 8.413 -0.252 RESID 34 (V): N 129.232 129.232 128.742 0.490 RESID 34 (V): HA 4.982 4.982 4.975 0.007 RESID 34 (V): C 174.285 174.285 174.604 -0.319 RESID 34 (V): CA 61.506 61.506 60.694 0.812 RESID 34 (V): CB 32.378 32.378 32.623 -0.245 RESID 34 (V): H 9.296 9.296 9.216 0.080 RESID 35 (D): N 123.675 123.675 126.777 -3.102 RESID 35 (D): HA 5.349 5.349 4.892 0.457 RESID 35 (D): C 174.258 174.258 175.227 -0.969 RESID 35 (D): CA 51.054 51.054 52.370 -1.317 RESID 35 (D): CB 40.462 40.462 41.185 -0.723 RESID 35 (D): H 8.015 8.015 8.225 -0.210 RESID 36 (F): N 126.959 126.959 124.113 2.846 RESID 36 (F): HA 5.935 5.935 5.726 0.209 RESID 36 (F): C 175.432 175.432 175.711 -0.279 RESID 36 (F): CA 58.095 58.095 57.588 0.507 RESID 36 (F): CB 40.030 40.030 40.118 -0.088 RESID 36 (F): H 9.171 9.171 8.896 0.275 RESID 37 (W): N 120.839 120.839 122.882 -2.043 RESID 37 (W): HA 5.757 5.757 5.471 0.286 RESID 37 (W): C 172.412 172.412 173.520 -1.108 RESID 37 (W): CA 55.909 55.909 56.005 -0.096 RESID 37 (W): CB 32.680 32.680 32.779 -0.099 RESID 37 (W): H 9.280 9.280 8.982 0.298 RESID 38 (F): N 109.215 109.215 112.496 -3.281 RESID 38 (F): HA 3.933 3.933 4.502 -0.569 RESID 38 (F): C 176.141 176.141 174.142 1.999 RESID 38 (F): CA 57.011 57.011 55.877 1.134 RESID 38 (F): CB 39.619 39.619 40.572 -0.953 RESID 38 (F): H 7.062 7.062 8.420 -1.358 RESID 39 (A): N 125.193 125.193 123.366 1.827 RESID 39 (A): HA 4.065 4.065 4.329 -0.264 RESID 39 (A): C 179.349 179.349 177.639 1.710 RESID 39 (A): CA 56.064 56.064 53.283 2.781 RESID 39 (A): CB 19.897 19.897 18.881 1.016 RESID 39 (A): H 10.355 10.355 9.303 1.052 RESID 40 (G): N 103.437 103.437 105.361 -1.924 RESID 40 (G): C 172.732 172.732 173.929 -1.197 RESID 40 (G): CA 44.936 44.936 44.639 0.297 RESID 40 (G): H 8.583 8.583 7.506 1.077 RESID 41 (C): N 124.859 124.859 120.154 4.705 RESID 41 (C): HA 4.404 4.404 4.477 -0.073 RESID 41 (C): C 176.620 176.620 175.367 1.253 RESID 41 (C): CA 58.375 58.375 57.287 1.088 RESID 41 (C): CB 28.376 28.376 28.983 -0.607 RESID 41 (C): H 6.946 6.946 6.810 0.136 RESID 42 (S): HA 4.040 4.040 4.385 -0.345 RESID 42 (S): CA 61.552 61.552 61.034 0.518 RESID 42 (S): CB 62.675 62.675 62.924 -0.249 RESID 43 (W): N 129.748 129.748 121.723 8.025 RESID 43 (W): HA 4.549 4.549 4.553 -0.004 RESID 43 (W): C 180.400 180.400 178.237 2.163 RESID 43 (W): CA 60.249 60.249 58.974 1.274 RESID 43 (W): CB 29.592 29.592 30.020 -0.428 RESID 44 (C): N 124.462 124.462 117.688 6.774 RESID 44 (C): HA 4.251 4.251 4.239 0.012 RESID 44 (C): C 178.643 178.643 177.340 1.303 RESID 44 (C): CA 64.849 64.849 62.232 2.617 RESID 44 (C): CB 29.422 29.422 26.409 3.013 RESID 44 (C): H 9.591 9.591 7.988 1.603 RESID 45 (R): N 117.248 117.248 118.393 -1.145 RESID 45 (R): HA 4.176 4.176 4.286 -0.110 RESID 45 (R): C 180.302 180.302 177.704 2.598 RESID 45 (R): CA 56.943 56.943 57.494 -0.551 RESID 45 (R): CB 27.631 27.631 29.591 -1.960 RESID 45 (R): H 7.955 7.955 7.544 0.411 RESID 46 (K): N 120.318 120.318 118.110 2.208 RESID 46 (K): HA 4.272 4.272 4.135 0.137 RESID 46 (K): C 177.755 177.755 177.073 0.682 RESID 46 (K): CA 58.769 58.769 56.889 1.880 RESID 46 (K): CB 33.157 33.157 32.097 1.060 RESID 46 (K): H 8.129 8.129 7.606 0.523 RESID 47 (E): N 114.278 114.278 117.207 -2.929 RESID 47 (E): HA 4.891 4.891 4.588 0.303 RESID 47 (E): C 178.701 178.701 177.760 0.941 RESID 47 (E): CA 56.554 56.554 57.291 -0.737 RESID 47 (E): CB 29.766 29.766 30.428 -0.662 RESID 47 (E): H 7.386 7.386 7.453 -0.067 RESID 48 (T): N 115.665 115.665 117.062 -1.397 RESID 48 (T): HA 4.048 4.048 4.127 -0.079 RESID 48 (T): C 172.392 172.392 174.271 -1.879 RESID 48 (T): CA 69.426 69.426 68.449 0.977 RESID 48 (T): CB 66.906 66.906 66.198 0.708 RESID 48 (T): H 7.810 7.810 7.480 0.330 RESID 49 (P): HA 4.289 4.289 4.200 0.089 RESID 49 (P): C 179.828 179.828 178.792 1.036 RESID 49 (P): CA 66.599 66.599 66.105 0.494 RESID 49 (P): CB 31.034 31.034 30.840 0.194 RESID 50 (Y): N 116.950 116.950 116.998 -0.048 RESID 50 (Y): HA 4.138 4.138 4.295 -0.157 RESID 50 (Y): C 179.488 179.488 178.834 0.654 RESID 50 (Y): CA 61.135 61.135 60.664 0.471 RESID 50 (Y): CB 38.301 38.301 37.456 0.845 RESID 50 (Y): H 7.071 7.071 7.123 -0.052 RESID 51 (L): N 123.989 123.989 120.179 3.810 RESID 51 (L): HA 3.670 3.670 3.862 -0.192 RESID 51 (L): C 178.072 178.072 178.947 -0.875 RESID 51 (L): CA 58.676 58.676 57.666 1.010 RESID 51 (L): CB 42.617 42.617 41.303 1.315 RESID 51 (L): H 8.243 8.243 7.753 0.490 RESID 52 (L): N 119.857 119.857 120.374 -0.517 RESID 52 (L): HA 4.327 4.327 4.118 0.209 RESID 52 (L): C 178.704 178.704 178.163 0.541 RESID 52 (L): CA 58.575 58.575 58.240 0.335 RESID 52 (L): CB 42.738 42.738 41.741 0.997 RESID 52 (L): H 9.085 9.085 8.466 0.619 RESID 53 (K): N 118.658 118.658 118.900 -0.242 RESID 53 (K): HA 4.109 4.109 3.948 0.161 RESID 53 (K): C 179.786 179.786 178.982 0.804 RESID 53 (K): CA 59.721 59.721 60.097 -0.376 RESID 53 (K): CB 33.159 33.159 32.239 0.920 RESID 53 (K): H 7.807 7.807 8.458 -0.651 RESID 54 (T): N 116.869 116.869 116.206 0.663 RESID 54 (T): HA 3.965 3.965 4.564 -0.599 RESID 54 (T): C 175.328 175.328 176.349 -1.021 RESID 54 (T): CA 67.683 67.683 67.786 -0.103 RESID 54 (T): CB 68.452 68.452 68.799 -0.347 RESID 54 (T): H 7.771 7.771 8.010 -0.239 RESID 55 (Y): N 122.202 122.202 121.919 0.283 RESID 55 (Y): HA 4.272 4.272 4.307 -0.035 RESID 55 (Y): C 176.809 176.809 176.873 -0.064 RESID 55 (Y): CA 62.737 62.737 61.432 1.305 RESID 55 (Y): CB 39.280 39.280 38.703 0.577 RESID 55 (Y): H 9.145 9.145 8.449 0.696 RESID 56 (N): N 113.858 113.858 116.666 -2.808 RESID 56 (N): HA 4.263 4.263 4.648 -0.385 RESID 56 (N): C 177.427 177.427 177.330 0.097 RESID 56 (N): CA 55.930 55.930 55.275 0.655 RESID 56 (N): CB 37.954 37.954 38.768 -0.814 RESID 56 (N): H 8.850 8.850 8.314 0.536 RESID 57 (A): N 118.829 118.829 120.389 -1.560 RESID 57 (A): HA 4.064 4.064 4.241 -0.177 RESID 57 (A): C 180.445 180.445 177.627 2.818 RESID 57 (A): CA 54.351 54.351 53.910 0.441 RESID 57 (A): CB 19.194 19.194 19.370 -0.176 RESID 57 (A): H 7.436 7.436 7.685 -0.249 RESID 58 (F): N 112.082 112.082 114.916 -2.834 RESID 58 (F): HA 4.921 4.921 4.692 0.229 RESID 58 (F): C 176.999 176.999 176.222 0.777 RESID 58 (F): CA 58.067 58.067 57.126 0.941 RESID 58 (F): CB 40.490 40.490 39.627 0.863 RESID 58 (F): H 7.480 7.480 7.951 -0.471 RESID 59 (K): N 120.666 120.666 119.640 1.026 RESID 59 (K): HA 4.803 4.803 4.131 0.672 RESID 59 (K): C 177.157 177.157 176.192 0.965 RESID 59 (K): CA 59.081 59.081 57.913 1.169 RESID 59 (K): CB 30.568 30.568 31.771 -1.203 RESID 59 (K): H 8.411 8.411 7.843 0.568 RESID 60 (D): N 118.908 118.908 115.776 3.132 RESID 60 (D): HA 5.125 5.125 4.656 0.469 RESID 60 (D): C 176.889 176.889 176.003 0.886 RESID 60 (D): CA 54.649 54.649 54.048 0.601 RESID 60 (D): CB 40.712 40.712 40.707 0.005 RESID 60 (D): H 8.574 8.574 8.457 0.117 RESID 61 (K): N 121.021 121.021 119.950 1.071 RESID 61 (K): HA 4.714 4.714 4.629 0.085 RESID 61 (K): C 175.968 175.968 177.165 -1.197 RESID 61 (K): CA 55.137 55.137 54.981 0.156 RESID 61 (K): CB 33.078 33.078 34.828 -1.750 RESID 61 (K): H 8.278 8.278 7.544 0.734 RESID 62 (G): C 173.837 173.837 172.820 1.017 RESID 62 (G): CA 47.050 47.050 45.200 1.850 RESID 63 (F): N 120.476 120.476 124.344 -3.868 RESID 63 (F): HA 6.033 6.033 5.647 0.386 RESID 63 (F): C 173.613 173.613 173.455 0.158 RESID 63 (F): CA 55.850 55.850 56.464 -0.614 RESID 63 (F): CB 42.675 42.675 42.885 -0.210 RESID 63 (F): H 7.413 7.413 8.395 -0.982 RESID 64 (T): N 119.903 119.903 118.503 1.400 RESID 64 (T): HA 4.097 4.097 4.682 -0.585 RESID 64 (T): C 170.397 170.397 172.633 -2.236 RESID 64 (T): CA 60.261 60.261 60.397 -0.136 RESID 64 (T): CB 69.507 69.507 71.895 -2.388 RESID 64 (T): H 7.665 7.665 8.609 -0.944 RESID 65 (I): N 117.277 117.277 124.475 -7.198 RESID 65 (I): HA 4.476 4.476 4.323 0.153 RESID 65 (I): C 173.056 173.056 174.130 -1.074 RESID 65 (I): CA 59.708 59.708 60.764 -1.056 RESID 65 (I): CB 39.845 39.845 38.915 0.930 RESID 65 (I): H 7.321 7.321 8.895 -1.574 RESID 66 (Y): N 131.968 131.968 129.814 2.154 RESID 66 (Y): HA 5.247 5.247 5.102 0.145 RESID 66 (Y): C 174.074 174.074 174.758 -0.684 RESID 66 (Y): CA 54.965 54.965 55.594 -0.629 RESID 66 (Y): CB 41.117 41.117 40.529 0.589 RESID 66 (Y): H 9.038 9.038 9.153 -0.115 RESID 67 (G): N 114.364 114.364 114.940 -0.576 RESID 67 (G): C 172.461 172.461 172.613 -0.152 RESID 67 (G): CA 45.000 45.000 44.182 0.818 RESID 67 (G): H 9.188 9.188 9.286 -0.098 RESID 68 (V): N 126.938 126.938 125.104 1.834 RESID 68 (V): HA 4.136 4.136 4.686 -0.550 RESID 68 (V): C 173.822 173.822 174.617 -0.795 RESID 68 (V): CA 61.498 61.498 60.828 0.670 RESID 68 (V): CB 33.558 33.558 32.889 0.669 RESID 68 (V): H 9.309 9.309 9.169 0.140 RESID 69 (S): N 118.813 118.813 122.438 -3.625 RESID 69 (S): HA 5.527 5.527 5.091 0.436 RESID 69 (S): C 175.753 175.753 173.447 2.306 RESID 69 (S): CA 54.407 54.407 56.880 -2.474 RESID 69 (S): CB 63.630 63.630 65.929 -2.299 RESID 69 (S): H 8.124 8.124 9.177 -1.053 RESID 70 (T): N 113.861 113.861 116.010 -2.149 RESID 70 (T): HA 4.381 4.381 4.363 0.018 RESID 70 (T): C 175.001 175.001 172.936 2.065 RESID 70 (T): CA 60.259 60.259 59.915 0.344 RESID 70 (T): CB 67.291 67.291 68.828 -1.537 RESID 70 (T): H 7.656 7.656 8.239 -0.583 RESID 71 (D): N 125.133 125.133 120.698 4.435 RESID 71 (D): HA 4.070 4.070 4.588 -0.518 RESID 71 (D): C 175.685 175.685 176.566 -0.881 RESID 71 (D): CA 57.612 57.612 54.380 3.232 RESID 71 (D): CB 42.369 42.369 41.313 1.056 RESID 71 (D): H 8.931 8.931 7.585 1.346 RESID 72 (R): N 118.814 118.814 119.764 -0.950 RESID 72 (R): HA 4.195 4.195 4.138 0.057 RESID 72 (R): C 177.300 177.300 176.513 0.787 RESID 72 (R): CA 56.809 56.809 58.368 -1.559 RESID 72 (R): CB 31.111 31.111 30.855 0.256 RESID 72 (R): H 8.057 8.057 8.625 -0.568 RESID 73 (R): N 118.174 118.174 116.777 1.397 RESID 73 (R): HA 4.754 4.754 4.553 0.201 RESID 73 (R): C 176.503 176.503 175.576 0.927 RESID 73 (R): CA 54.536 54.536 54.918 -0.382 RESID 73 (R): CB 31.028 31.028 32.258 -1.230 RESID 73 (R): H 8.639 8.639 7.493 1.146 RESID 74 (E): N 127.609 127.609 124.538 3.071 RESID 74 (E): HA 4.079 4.079 4.211 -0.132 RESID 74 (E): C 178.107 178.107 178.049 0.058 RESID 74 (E): CA 59.785 59.785 60.690 -0.905 RESID 74 (E): CB 30.098 30.098 29.837 0.261 RESID 74 (E): H 9.129 9.129 8.912 0.217 RESID 75 (E): N 117.874 117.874 118.956 -1.082 RESID 75 (E): HA 4.100 4.100 4.122 -0.022 RESID 75 (E): C 178.993 178.993 178.666 0.327 RESID 75 (E): CA 60.127 60.127 59.837 0.290 RESID 75 (E): CB 29.291 29.291 28.964 0.327 RESID 75 (E): H 9.745 9.745 8.755 0.990 RESID 76 (D): N 119.182 119.182 119.636 -0.454 RESID 76 (D): HA 4.366 4.366 4.481 -0.115 RESID 76 (D): C 178.107 178.107 178.092 0.015 RESID 76 (D): CA 56.973 56.973 56.847 0.126 RESID 76 (D): CB 40.520 40.520 40.474 0.046 RESID 76 (D): H 7.004 7.004 8.207 -1.203 RESID 77 (W): N 123.008 123.008 122.995 0.013 RESID 77 (W): HA 4.149 4.149 4.185 -0.036 RESID 77 (W): C 176.236 176.236 178.183 -1.947 RESID 77 (W): CA 60.483 60.483 61.339 -0.856 RESID 77 (W): CB 28.535 28.535 29.290 -0.755 RESID 77 (W): H 7.112 7.112 8.662 -1.550 RESID 78 (K): N 115.727 115.727 118.334 -2.607 RESID 78 (K): HA 3.245 3.245 3.485 -0.240 RESID 78 (K): C 179.426 179.426 179.005 0.421 RESID 78 (K): CA 60.432 60.432 59.446 0.986 RESID 78 (K): CB 32.745 32.745 31.687 1.058 RESID 78 (K): H 8.431 8.431 8.641 -0.210 RESID 79 (K): N 118.321 118.321 119.742 -1.421 RESID 79 (K): HA 4.020 4.020 3.936 0.084 RESID 79 (K): C 178.239 178.239 178.500 -0.261 RESID 79 (K): CA 59.067 59.067 59.440 -0.373 RESID 79 (K): CB 32.463 32.463 32.514 -0.051 RESID 79 (K): H 7.690 7.690 7.930 -0.240 RESID 80 (A): N 120.679 120.679 122.492 -1.813 RESID 80 (A): HA 4.155 4.155 4.544 -0.389 RESID 80 (A): C 178.811 178.811 180.153 -1.342 RESID 80 (A): CA 55.087 55.087 54.936 0.151 RESID 80 (A): CB 18.758 18.758 18.542 0.216 RESID 80 (A): H 7.560 7.560 8.368 -0.808 RESID 81 (I): N 118.019 118.019 118.148 -0.129 RESID 81 (I): HA 3.402 3.402 3.262 0.140 RESID 81 (I): C 178.113 178.113 177.738 0.375 RESID 81 (I): CA 64.520 64.520 65.284 -0.764 RESID 81 (I): CB 38.204 38.204 37.307 0.896 RESID 81 (I): H 7.514 7.514 8.126 -0.612 RESID 82 (E): N 117.252 117.252 119.874 -2.622 RESID 82 (E): HA 4.094 4.094 3.851 0.243 RESID 82 (E): C 179.558 179.558 179.151 0.407 RESID 82 (E): CA 58.580 58.580 58.959 -0.379 RESID 82 (E): CB 29.383 29.383 28.983 0.400 RESID 82 (E): H 7.401 7.401 7.593 -0.192 RESID 83 (E): N 119.340 119.340 119.667 -0.327 RESID 83 (E): HA 3.898 3.898 3.968 -0.070 RESID 83 (E): C 178.740 178.740 178.646 0.094 RESID 83 (E): CA 58.999 58.999 58.991 0.008 RESID 83 (E): CB 29.920 29.920 29.654 0.266 RESID 83 (E): H 8.191 8.191 8.162 0.029 RESID 84 (D): N 118.449 118.449 114.820 3.629 RESID 84 (D): HA 4.274 4.274 4.534 -0.260 RESID 84 (D): C 175.597 175.597 175.084 0.513 RESID 84 (D): CA 55.047 55.047 54.119 0.928 RESID 84 (D): CB 39.896 39.896 40.500 -0.604 RESID 84 (D): H 8.252 8.252 7.848 0.404 RESID 85 (K): N 116.410 116.410 115.732 0.678 RESID 85 (K): HA 3.173 3.173 3.195 -0.022 RESID 85 (K): C 176.856 176.856 175.486 1.370 RESID 85 (K): CA 55.973 55.973 56.326 -0.353 RESID 85 (K): CB 28.868 28.868 29.502 -0.634 RESID 85 (K): H 7.890 7.890 7.314 0.576 RESID 86 (S): N 112.295 112.295 115.184 -2.889 RESID 86 (S): HA 3.139 3.139 3.506 -0.367 RESID 86 (S): C 175.805 175.805 172.829 2.976 RESID 86 (S): CA 53.637 53.637 56.693 -3.056 RESID 86 (S): CB 60.736 60.736 60.911 -0.175 RESID 86 (S): H 7.327 7.327 7.581 -0.254 RESID 87 (Y): N 120.962 120.962 125.551 -4.589 RESID 87 (Y): HA 4.305 4.305 4.157 0.148 RESID 87 (Y): C 177.064 177.064 174.839 2.225 RESID 87 (Y): CA 57.223 57.223 57.853 -0.631 RESID 87 (Y): CB 36.353 36.353 36.217 0.136 RESID 87 (Y): H 6.933 6.933 7.593 -0.660 RESID 88 (W): N 118.597 118.597 120.440 -1.843 RESID 88 (W): HA 4.851 4.851 4.599 0.252 RESID 88 (W): C 175.456 175.456 174.432 1.024 RESID 88 (W): CA 56.236 56.236 54.959 1.277 RESID 88 (W): CB 25.727 25.727 29.450 -3.723 RESID 88 (W): H 6.552 6.552 6.951 -0.399 RESID 89 (N): N 118.067 118.067 120.633 -2.566 RESID 89 (N): HA 5.049 5.049 4.773 0.276 RESID 89 (N): C 173.773 173.773 174.620 -0.847 RESID 89 (N): CA 55.456 55.456 53.010 2.446 RESID 89 (N): CB 39.197 39.197 38.286 0.911 RESID 89 (N): H 7.864 7.864 8.636 -0.772 RESID 90 (Q): N 125.392 125.392 124.093 1.299 RESID 90 (Q): HA 5.497 5.497 4.958 0.539 RESID 90 (Q): C 176.491 176.491 175.393 1.098 RESID 90 (Q): CA 55.460 55.460 54.744 0.716 RESID 90 (Q): CB 31.227 31.227 32.354 -1.127 RESID 90 (Q): H 7.904 7.904 8.028 -0.124 RESID 91 (V): N 114.434 114.434 117.449 -3.015 RESID 91 (V): HA 5.480 5.480 4.974 0.506 RESID 91 (V): C 174.248 174.248 173.456 0.792 RESID 91 (V): CA 59.006 59.006 59.177 -0.171 RESID 91 (V): CB 36.638 36.638 34.804 1.834 RESID 91 (V): H 9.585 9.585 9.050 0.535 RESID 92 (L): N 126.910 126.910 124.983 1.927 RESID 92 (L): HA 4.069 4.069 4.498 -0.429 RESID 92 (L): C 177.696 177.696 175.729 1.967 RESID 92 (L): CA 52.844 52.844 52.707 0.137 RESID 92 (L): CB 42.947 42.947 43.073 -0.126 RESID 92 (L): H 8.941 8.941 8.733 0.208 RESID 93 (L): N 125.673 125.673 127.453 -1.780 RESID 93 (L): HA 4.400 4.400 4.244 0.156 RESID 93 (L): C 177.291 177.291 176.711 0.580 RESID 93 (L): CA 54.951 54.951 55.559 -0.608 RESID 93 (L): CB 43.179 43.179 42.043 1.136 RESID 93 (L): H 8.038 8.038 8.534 -0.496 RESID 94 (Q): N 122.206 122.206 121.200 1.006 RESID 94 (Q): HA 4.237 4.237 4.218 0.019 RESID 94 (Q): C 178.246 178.246 176.916 1.330 RESID 94 (Q): CA 55.775 55.775 56.061 -0.286 RESID 94 (Q): CB 29.255 29.255 29.601 -0.346 RESID 94 (Q): H 9.298 9.298 8.557 0.741 RESID 95 (K): N 122.668 122.668 122.109 0.559 RESID 95 (K): HA 3.966 3.966 3.903 0.063 RESID 95 (K): C 178.787 178.787 178.650 0.137 RESID 95 (K): CA 60.072 60.072 59.688 0.384 RESID 95 (K): CB 32.465 32.465 32.256 0.209 RESID 95 (K): H 8.645 8.645 8.681 -0.036 RESID 96 (D): N 116.775 116.775 117.180 -0.405 RESID 96 (D): HA 4.580 4.580 4.603 -0.023 RESID 96 (D): C 176.220 176.220 177.559 -1.339 RESID 96 (D): CA 56.346 56.346 55.749 0.597 RESID 96 (D): CB 40.557 40.557 40.754 -0.197 RESID 96 (D): H 8.606 8.606 8.186 0.420 RESID 97 (D): N 118.213 118.213 119.997 -1.784 RESID 97 (D): HA 4.927 4.927 4.525 0.402 RESID 97 (D): C 176.954 176.954 178.137 -1.183 RESID 97 (D): CA 55.359 55.359 55.964 -0.605 RESID 97 (D): CB 42.324 42.324 40.852 1.472 RESID 97 (D): H 7.988 7.988 7.916 0.072 RESID 98 (V): N 118.907 118.907 119.895 -0.988 RESID 98 (V): HA 3.416 3.416 3.574 -0.158 RESID 98 (V): C 176.470 176.470 177.727 -1.257 RESID 98 (V): CA 67.778 67.778 67.241 0.537 RESID 98 (V): CB 32.391 32.391 31.202 1.189 RESID 98 (V): H 7.098 7.098 8.335 -1.237 RESID 99 (K): N 117.909 117.909 119.026 -1.117 RESID 99 (K): HA 3.943 3.943 3.863 0.080 RESID 99 (K): C 178.762 178.762 178.191 0.571 RESID 99 (K): CA 60.145 60.145 59.676 0.469 RESID 99 (K): CB 32.012 32.012 31.736 0.276 RESID 99 (K): H 8.304 8.304 8.431 -0.127 RESID 100 (D): N 117.843 117.843 118.335 -0.492 RESID 100 (D): HA 4.478 4.478 4.416 0.062 RESID 100 (D): C 179.694 179.694 178.704 0.990 RESID 100 (D): CA 57.526 57.526 57.081 0.445 RESID 100 (D): CB 40.828 40.828 40.404 0.424 RESID 100 (D): H 8.024 8.024 7.591 0.433 RESID 101 (V): N 122.202 122.202 121.064 1.138 RESID 101 (V): HA 3.995 3.995 3.720 0.275 RESID 101 (V): C 178.533 178.533 178.157 0.376 RESID 101 (V): CA 67.002 67.002 66.732 0.270 RESID 101 (V): CB 32.037 32.037 31.980 0.057 RESID 101 (V): H 8.205 8.205 7.928 0.277 RESID 102 (L): N 118.798 118.798 118.931 -0.133 RESID 102 (L): HA 3.780 3.780 3.643 0.137 RESID 102 (L): C 180.254 180.254 178.912 1.342 RESID 102 (L): CA 58.941 58.941 57.888 1.053 RESID 102 (L): CB 40.439 40.439 41.196 -0.756 RESID 102 (L): H 8.422 8.422 7.795 0.627 RESID 103 (E): N 116.915 116.915 119.696 -2.781 RESID 103 (E): HA 4.135 4.135 3.854 0.281 RESID 103 (E): C 180.910 180.910 179.155 1.755 RESID 103 (E): CA 59.403 59.403 59.129 0.274 RESID 103 (E): CB 29.731 29.731 29.174 0.557 RESID 103 (E): H 8.262 8.262 7.894 0.368 RESID 104 (S): N 117.866 117.866 115.871 1.995 RESID 104 (S): HA 4.216 4.216 4.056 0.160 RESID 104 (S): C 175.455 175.455 175.584 -0.129 RESID 104 (S): CA 62.019 62.019 61.758 0.261 RESID 104 (S): CB 62.891 62.891 63.110 -0.219 RESID 104 (S): H 8.544 8.544 7.880 0.664 RESID 105 (Y): N 117.278 117.278 115.544 1.734 RESID 105 (Y): HA 4.272 4.272 4.407 -0.135 RESID 105 (Y): C 174.750 174.750 175.274 -0.524 RESID 105 (Y): CA 59.859 59.859 58.184 1.675 RESID 105 (Y): CB 39.711 39.711 37.632 2.079 RESID 105 (Y): H 7.691 7.691 7.416 0.275 RESID 106 (C): N 116.897 116.897 116.081 0.816 RESID 106 (C): HA 3.895 3.895 3.996 -0.101 RESID 106 (C): C 174.056 174.056 173.717 0.339 RESID 106 (C): CA 59.610 59.610 60.374 -0.764 RESID 106 (C): CB 25.032 25.032 24.639 0.393 RESID 106 (C): H 7.862 7.862 8.475 -0.613 RESID 107 (I): N 118.885 118.885 120.130 -1.245 RESID 107 (I): HA 3.339 3.339 3.575 -0.236 RESID 107 (I): C 176.793 176.793 175.566 1.227 RESID 107 (I): CA 62.745 62.745 61.022 1.723 RESID 107 (I): CB 38.079 38.079 36.201 1.878 RESID 107 (I): H 7.707 7.707 7.824 -0.117 RESID 108 (V): N 123.983 123.983 125.413 -1.430 RESID 108 (V): HA 4.274 4.274 4.016 0.258 RESID 108 (V): C 175.476 175.476 176.307 -0.831 RESID 108 (V): CA 61.624 61.624 62.843 -1.219 RESID 108 (V): CB 33.008 33.008 32.396 0.612 RESID 108 (V): H 8.656 8.656 7.879 0.777 RESID 109 (G): N 110.120 110.120 106.991 3.129 RESID 109 (G): C 169.982 169.982 172.196 -2.214 RESID 109 (G): CA 44.603 44.603 44.810 -0.207 RESID 109 (G): H 7.500 7.500 7.361 0.139 RESID 110 (F): N 115.276 115.276 118.909 -3.633 RESID 110 (F): HA 4.774 4.774 5.294 -0.520 RESID 110 (F): C 174.361 174.361 175.459 -1.098 RESID 110 (F): CA 55.687 55.687 55.552 0.135 RESID 110 (F): CB 41.951 41.951 40.944 1.007 RESID 110 (F): H 8.203 8.203 8.664 -0.461 RESID 111 (P): HA 5.359 5.359 4.951 0.408 RESID 111 (P): C 175.691 175.691 175.988 -0.297 RESID 111 (P): CA 63.157 63.157 63.090 0.067 RESID 111 (P): CB 35.304 35.304 33.234 2.070 RESID 112 (H): N 123.708 123.708 116.384 7.324 RESID 112 (H): HA 4.963 4.963 4.876 0.087 RESID 112 (H): C 173.649 173.649 173.899 -0.250 RESID 112 (H): CA 57.074 57.074 56.570 0.504 RESID 112 (H): CB 32.197 32.197 32.759 -0.562 RESID 112 (H): H 8.952 8.952 8.391 0.561 RESID 113 (I): N 128.596 128.596 125.596 3.000 RESID 113 (I): HA 5.697 5.697 5.378 0.319 RESID 113 (I): C 176.130 176.130 174.307 1.823 RESID 113 (I): CA 60.995 60.995 59.984 1.011 RESID 113 (I): CB 38.055 38.055 41.626 -3.571 RESID 113 (I): H 8.808 8.808 8.390 0.418 RESID 114 (I): N 119.668 119.668 120.390 -0.722 RESID 114 (I): HA 4.973 4.973 5.309 -0.336 RESID 114 (I): C 173.186 173.186 173.436 -0.250 RESID 114 (I): CA 58.730 58.730 58.606 0.124 RESID 114 (I): CB 42.540 42.540 42.787 -0.247 RESID 114 (I): H 8.721 8.721 8.995 -0.274 RESID 115 (L): N 122.770 122.770 124.365 -1.595 RESID 115 (L): HA 5.275 5.275 5.085 0.190 RESID 115 (L): C 173.601 173.601 174.598 -0.997 RESID 115 (L): CA 53.782 53.782 53.325 0.457 RESID 115 (L): CB 46.134 46.134 44.780 1.354 RESID 115 (L): H 8.665 8.665 8.971 -0.306 RESID 116 (V): N 130.411 130.411 127.980 2.431 RESID 116 (V): HA 4.858 4.858 4.929 -0.071 RESID 116 (V): C 174.565 174.565 175.566 -1.001 RESID 116 (V): CA 60.804 60.804 60.945 -0.141 RESID 116 (V): CB 33.915 33.915 33.564 0.351 RESID 116 (V): H 9.472 9.472 9.229 0.243 RESID 117 (D): N 127.896 127.896 127.322 0.574 RESID 117 (D): HA 4.392 4.392 4.835 -0.443 RESID 117 (D): C 176.567 176.567 175.846 0.721 RESID 117 (D): CA 52.600 52.600 51.847 0.753 RESID 117 (D): CB 40.584 40.584 40.340 0.244 RESID 117 (D): H 9.429 9.429 8.747 0.682 RESID 118 (P): HA 4.194 4.194 4.140 0.054 RESID 118 (P): C 177.534 177.534 178.504 -0.970 RESID 118 (P): CA 65.165 65.165 65.420 -0.255 RESID 118 (P): CB 32.813 32.813 32.007 0.806 RESID 119 (E): N 114.015 114.015 117.216 -3.201 RESID 119 (E): HA 4.339 4.339 4.096 0.243 RESID 119 (E): C 176.722 176.722 177.934 -1.212 RESID 119 (E): CA 55.639 55.639 58.363 -2.724 RESID 119 (E): CB 30.577 30.577 29.857 0.720 RESID 119 (E): H 7.733 7.733 8.527 -0.794 RESID 120 (G): N 108.218 108.218 105.988 2.230 RESID 120 (G): C 174.110 174.110 172.957 1.153 RESID 120 (G): CA 45.396 45.396 44.706 0.690 RESID 120 (G): H 8.588 8.588 8.938 -0.350 RESID 121 (K): N 121.778 121.778 119.901 1.877 RESID 121 (K): HA 4.859 4.859 5.069 -0.210 RESID 121 (K): C 176.458 176.458 175.549 0.909 RESID 121 (K): CA 54.962 54.962 54.264 0.698 RESID 121 (K): CB 33.452 33.452 35.605 -2.153 RESID 121 (K): H 8.600 8.600 8.807 -0.207 RESID 122 (I): N 122.058 122.058 123.894 -1.836 RESID 122 (I): HA 4.272 4.272 4.600 -0.328 RESID 122 (I): C 177.084 177.084 177.675 -0.591 RESID 122 (I): CA 62.819 62.819 61.640 1.179 RESID 122 (I): CB 38.648 38.648 36.494 2.154 RESID 122 (I): H 9.006 9.006 9.094 -0.088 RESID 123 (V): N 120.561 120.561 123.808 -3.247 RESID 123 (V): HA 4.755 4.755 4.013 0.742 RESID 123 (V): C 175.584 175.584 175.141 0.443 RESID 123 (V): CA 61.151 61.151 63.649 -2.498 RESID 123 (V): CB 33.401 33.401 31.654 1.746 RESID 123 (V): H 9.054 9.054 8.107 0.947 RESID 124 (A): N 121.102 121.102 122.553 -1.451 RESID 124 (A): HA 4.657 4.657 4.595 0.062 RESID 124 (A): C 174.832 174.832 175.003 -0.171 RESID 124 (A): CA 52.460 52.460 51.022 1.438 RESID 124 (A): CB 22.830 22.830 20.960 1.870 RESID 124 (A): H 7.793 7.793 7.377 0.416 RESID 125 (K): N 117.637 117.637 125.131 -7.494 RESID 125 (K): HA 5.033 5.033 4.605 0.428 RESID 125 (K): C 173.417 173.417 175.677 -2.260 RESID 125 (K): CA 55.141 55.141 55.097 0.044 RESID 125 (K): CB 36.651 36.651 35.547 1.104 RESID 125 (K): H 8.872 8.872 8.477 0.395 RESID 126 (E): N 115.236 115.236 117.505 -2.269 RESID 126 (E): HA 3.998 3.998 3.680 0.318 RESID 126 (E): C 175.998 175.998 175.687 0.311 RESID 126 (E): CA 56.962 56.962 57.252 -0.290 RESID 126 (E): CB 26.435 26.435 26.249 0.186 RESID 126 (E): H 7.941 7.941 8.695 -0.754 RESID 127 (L): N 118.584 118.584 119.553 -0.969 RESID 127 (L): HA 4.382 4.382 4.227 0.155 RESID 127 (L): C 176.766 176.766 175.776 0.990 RESID 127 (L): CA 54.609 54.609 55.005 -0.397 RESID 127 (L): CB 43.963 43.963 42.740 1.223 RESID 127 (L): H 7.300 7.300 7.832 -0.532 RESID 128 (R): N 118.625 118.625 120.236 -1.611 RESID 128 (R): HA 4.475 4.475 4.580 -0.105 RESID 128 (R): C 177.113 177.113 176.705 0.408 RESID 128 (R): CA 53.390 53.390 54.371 -0.981 RESID 128 (R): CB 34.612 34.612 32.902 1.710 RESID 128 (R): H 7.929 7.929 8.207 -0.278 RESID 129 (G): N 114.010 114.010 114.992 -0.982 RESID 129 (G): C 175.931 175.931 174.679 1.252 RESID 129 (G): CA 45.461 45.461 46.480 -1.019 RESID 129 (G): H 10.649 10.649 8.616 2.033 RESID 130 (D): N 123.975 123.975 121.469 2.506 RESID 130 (D): HA 4.532 4.532 4.359 0.173 RESID 130 (D): C 177.507 177.507 177.393 0.114 RESID 130 (D): CA 57.372 57.372 55.636 1.736 RESID 130 (D): CB 40.903 40.903 40.498 0.405 RESID 130 (D): H 8.540 8.540 8.067 0.473 RESID 131 (D): N 116.806 116.806 120.797 -3.991 RESID 131 (D): HA 4.570 4.570 4.290 0.280 RESID 131 (D): C 179.038 179.038 178.577 0.461 RESID 131 (D): CA 56.983 56.983 57.642 -0.659 RESID 131 (D): CB 40.934 40.934 40.326 0.608 RESID 131 (D): H 7.907 7.907 7.617 0.290 RESID 132 (L): N 123.869 123.869 118.524 5.345 RESID 132 (L): HA 3.791 3.791 4.063 -0.272 RESID 132 (L): C 176.343 176.343 178.121 -1.778 RESID 132 (L): CA 59.784 59.784 58.664 1.120 RESID 132 (L): CB 41.768 41.768 40.826 0.942 RESID 132 (L): H 7.542 7.542 7.880 -0.338 RESID 133 (Y): N 120.042 120.042 120.448 -0.406 RESID 133 (Y): HA 3.996 3.996 3.973 0.023 RESID 133 (Y): C 177.426 177.426 177.413 0.013 RESID 133 (Y): CA 62.133 62.133 62.189 -0.056 RESID 133 (Y): CB 38.576 38.576 38.342 0.235 RESID 133 (Y): H 7.384 7.384 7.468 -0.084 RESID 134 (N): N 114.936 114.936 116.873 -1.937 RESID 134 (N): HA 4.403 4.403 4.517 -0.114 RESID 134 (N): C 178.703 178.703 178.204 0.499 RESID 134 (N): CA 55.809 55.809 56.989 -1.180 RESID 134 (N): CB 38.208 38.208 38.410 -0.202 RESID 134 (N): H 8.399 8.399 8.471 -0.072 RESID 135 (T): N 117.387 117.387 118.347 -0.960 RESID 135 (T): HA 3.920 3.920 4.046 -0.126 RESID 135 (T): C 175.323 175.323 176.587 -1.264 RESID 135 (T): CA 67.402 67.402 66.872 0.530 RESID 135 (T): CB 68.111 68.111 68.995 -0.884 RESID 135 (T): H 8.265 8.265 8.089 0.176 RESID 136 (V): N 121.207 121.207 121.791 -0.584 RESID 136 (V): HA 3.015 3.015 3.530 -0.515 RESID 136 (V): C 176.457 176.457 177.519 -1.062 RESID 136 (V): CA 68.272 68.272 66.843 1.429 RESID 136 (V): CB 30.941 30.941 31.034 -0.093 RESID 136 (V): H 7.595 7.595 8.272 -0.677 RESID 137 (E): N 118.266 118.266 119.522 -1.256 RESID 137 (E): HA 2.682 2.682 4.110 -1.428 RESID 137 (E): C 177.482 177.482 178.749 -1.267 RESID 137 (E): CA 59.930 59.930 59.892 0.038 RESID 137 (E): CB 29.782 29.782 29.284 0.498 RESID 137 (E): H 8.114 8.114 8.504 -0.390 RESID 138 (K): N 116.431 116.431 119.602 -3.171 RESID 138 (K): HA 3.768 3.768 3.989 -0.221 RESID 138 (K): C 179.193 179.193 178.635 0.558 RESID 138 (K): CA 59.040 59.040 59.502 -0.462 RESID 138 (K): CB 32.158 32.158 32.422 -0.264 RESID 138 (K): H 7.133 7.133 7.558 -0.425 RESID 139 (F): N 116.336 116.336 119.823 -3.487 RESID 139 (F): HA 4.010 4.010 4.148 -0.138 RESID 139 (F): C 177.855 177.855 177.555 0.300 RESID 139 (F): CA 62.384 62.384 61.485 0.899 RESID 139 (F): CB 39.352 39.352 39.302 0.050 RESID 139 (F): H 7.338 7.338 8.056 -0.718 RESID 140 (V): N 116.491 116.491 116.604 -0.113 RESID 140 (V): HA 3.524 3.524 3.307 0.217 RESID 140 (V): C 177.747 177.747 178.106 -0.359 RESID 140 (V): CA 65.242 65.242 65.888 -0.646 RESID 140 (V): CB 31.390 31.390 31.074 0.316 RESID 140 (V): H 8.332 8.332 8.387 -0.055 RESID 141 (N): N 116.956 116.956 117.865 -0.909 RESID 141 (N): HA 4.826 4.826 4.608 0.218 RESID 141 (N): C 176.997 176.997 177.899 -0.902 RESID 141 (N): CA 53.677 53.677 56.034 -2.357 RESID 141 (N): CB 38.448 38.448 38.569 -0.121 RESID 141 (N): H 7.862 7.862 8.010 -0.148 RESID 142 (G): N 107.938 107.938 106.273 1.665 RESID 142 (G): C 174.336 174.336 174.102 0.234 RESID 142 (G): CA 45.985 45.985 44.942 1.043 RESID 142 (G): H 7.466 7.466 8.154 -0.688 RESID 143 (A): N 123.441 123.441 124.390 -0.949 RESID 143 (A): HA 4.341 4.341 4.301 0.040 RESID 143 (A): C 178.212 178.212 176.901 1.311 RESID 143 (A): CA 52.826 52.826 52.478 0.348 RESID 143 (A): CB 19.244 19.244 17.112 2.132 RESID 143 (A): H 7.950 7.950 8.131 -0.181 RESID 144 (K): N 120.149 120.149 120.655 -0.506 RESID 144 (K): HA 4.295 4.295 4.321 -0.026 RESID 144 (K): C 176.945 176.945 175.504 1.441 RESID 144 (K): CA 56.519 56.519 55.726 0.793 RESID 144 (K): CB 33.030 33.030 33.591 -0.561 RESID 144 (K): H 8.187 8.187 8.074 0.113 RESID 145 (E): N 120.992 120.992 121.451 -0.459 RESID 145 (E): HA 4.295 4.295 4.385 -0.090 RESID 145 (E): C 177.116 177.116 177.001 0.115 RESID 145 (E): CA 56.903 56.903 56.586 0.317 RESID 145 (E): CB 30.242 30.242 28.781 1.461 RESID 145 (E): H 8.363 8.363 8.402 -0.039 RESID 146 (G): N 109.467 109.467 110.922 -1.455 RESID 146 (G): C 174.108 174.108 174.406 -0.298 RESID 146 (G): CA 45.401 45.401 45.348 0.053 RESID 146 (G): H 8.371 8.371 8.335 0.036 RESID 151 (H): HA 4.609 4.609 4.187 0.422 RESID 151 (H): C 174.258 174.258 173.665 0.593 RESID 151 (H): CA 56.165 56.165 55.803 0.362 RESID 151 (H): CB 30.833 30.833 29.634 1.199 N HA C CA CB H RESID 3 (L): ----- -0.098 1.136 0.639 2.102 ----- RESID 4 (A): 4.304 0.314 3.684 -2.101 1.424 0.977 RESID 5 (T): ----- -0.739 0.800 4.199 -2.965 ----- RESID 6 (G): 2.433 ----- 0.008 -0.322 ----- 0.338 RESID 7 (S): -1.720 -0.062 -0.843 0.913 0.163 -0.187 RESID 8 (V): -1.088 -0.185 0.531 0.812 0.753 0.123 RESID 9 (A): 0.209 -0.511 -0.308 0.916 -0.923 -0.336 RESID 10 (P): ----- -0.060 -0.963 0.216 0.093 ----- RESID 11 (A): 0.685 -0.325 -0.126 2.267 -0.073 -0.075 RESID 12 (I): -8.718 -0.027 -0.283 0.755 5.279 -0.913 RESID 13 (T): -0.955 -0.307 -1.145 0.764 1.228 -0.376 RESID 14 (G): -1.487 ----- -1.917 0.948 ----- -0.637 RESID 15 (I): -1.264 0.127 0.308 -1.610 0.386 -0.440 RESID 16 (D): -1.577 0.639 1.738 -0.396 -0.464 0.455 RESID 17 (L): -1.799 0.123 -0.865 0.334 1.238 -0.658 RESID 18 (K): -0.746 0.350 -0.569 -2.691 0.201 -0.829 RESID 19 (G): 1.571 ----- 0.648 1.051 ----- 0.069 RESID 20 (N): 1.407 -0.039 0.321 -0.084 -1.000 -0.346 RESID 21 (S): -0.223 0.039 0.701 0.773 0.608 0.108 RESID 22 (V): -0.266 0.034 1.779 2.103 1.247 0.371 RESID 23 (S): 5.968 0.338 -1.124 0.551 1.169 -0.488 RESID 24 (L): 3.589 -0.299 2.248 0.864 -0.010 0.031 RESID 25 (N): 1.473 -0.217 0.058 0.056 1.208 -0.264 RESID 26 (D): -1.410 -0.188 0.405 0.122 -1.177 0.112 RESID 27 (F): 0.293 -0.156 -1.398 0.006 0.038 -0.067 RESID 28 (K): -0.639 0.377 0.541 0.062 -0.315 -0.431 RESID 29 (G): 3.280 ----- 0.198 -0.355 ----- 0.279 RESID 30 (K): 2.964 0.151 1.942 0.719 -1.137 0.756 RESID 31 (Y): -2.244 -0.183 -0.269 1.543 2.630 -0.660 RESID 32 (V): -5.212 -0.220 1.028 -1.599 3.207 -0.001 RESID 33 (L): -1.145 0.166 -0.442 -0.491 0.944 -0.252 RESID 34 (V): 0.490 0.007 -0.319 0.812 -0.245 0.080 RESID 35 (D): -3.102 0.457 -0.969 -1.317 -0.723 -0.210 RESID 36 (F): 2.846 0.209 -0.279 0.507 -0.088 0.275 RESID 37 (W): -2.043 0.286 -1.108 -0.096 -0.099 0.298 RESID 38 (F): -3.281 -0.569 1.999 1.134 -0.953 -1.358 RESID 39 (A): 1.827 -0.264 1.710 2.781 1.016 1.052 RESID 40 (G): -1.924 ----- -1.197 0.297 ----- 1.077 RESID 41 (C): 4.705 -0.073 1.253 1.088 -0.607 0.136 RESID 42 (S): ----- -0.345 ----- 0.518 -0.249 ----- RESID 43 (W): 8.025 -0.004 2.163 1.274 -0.428 ----- RESID 44 (C): 6.774 0.012 1.303 2.617 3.013 1.603 RESID 45 (R): -1.145 -0.110 2.598 -0.551 -1.960 0.411 RESID 46 (K): 2.208 0.137 0.682 1.880 1.060 0.523 RESID 47 (E): -2.929 0.303 0.941 -0.737 -0.662 -0.067 RESID 48 (T): -1.397 -0.079 -1.879 0.977 0.708 0.330 RESID 49 (P): ----- 0.089 1.036 0.494 0.194 ----- RESID 50 (Y): -0.048 -0.157 0.654 0.471 0.845 -0.052 RESID 51 (L): 3.810 -0.192 -0.875 1.010 1.315 0.490 RESID 52 (L): -0.517 0.209 0.541 0.335 0.997 0.619 RESID 53 (K): -0.242 0.161 0.804 -0.376 0.920 -0.651 RESID 54 (T): 0.663 -0.599 -1.021 -0.103 -0.347 -0.239 RESID 55 (Y): 0.283 -0.035 -0.064 1.305 0.577 0.696 RESID 56 (N): -2.808 -0.385 0.097 0.655 -0.814 0.536 RESID 57 (A): -1.560 -0.177 2.818 0.441 -0.176 -0.249 RESID 58 (F): -2.834 0.229 0.777 0.941 0.863 -0.471 RESID 59 (K): 1.026 0.672 0.965 1.169 -1.203 0.568 RESID 60 (D): 3.132 0.469 0.886 0.601 0.005 0.117 RESID 61 (K): 1.071 0.085 -1.197 0.156 -1.750 0.734 RESID 62 (G): ----- ----- 1.017 1.850 ----- ----- RESID 63 (F): -3.868 0.386 0.158 -0.614 -0.210 -0.982 RESID 64 (T): 1.400 -0.585 -2.236 -0.136 -2.388 -0.944 RESID 65 (I): -7.198 0.153 -1.074 -1.056 0.930 -1.574 RESID 66 (Y): 2.154 0.145 -0.684 -0.629 0.589 -0.115 RESID 67 (G): -0.576 ----- -0.152 0.818 ----- -0.098 RESID 68 (V): 1.834 -0.550 -0.795 0.670 0.669 0.140 RESID 69 (S): -3.625 0.436 2.306 -2.474 -2.299 -1.053 RESID 70 (T): -2.149 0.018 2.065 0.344 -1.537 -0.583 RESID 71 (D): 4.435 -0.518 -0.881 3.232 1.056 1.346 RESID 72 (R): -0.950 0.057 0.787 -1.559 0.256 -0.568 RESID 73 (R): 1.397 0.201 0.927 -0.382 -1.230 1.146 RESID 74 (E): 3.071 -0.132 0.058 -0.905 0.261 0.217 RESID 75 (E): -1.082 -0.022 0.327 0.290 0.327 0.990 RESID 76 (D): -0.454 -0.115 0.015 0.126 0.046 -1.203 RESID 77 (W): 0.013 -0.036 -1.947 -0.856 -0.755 -1.550 RESID 78 (K): -2.607 -0.240 0.421 0.986 1.058 -0.210 RESID 79 (K): -1.421 0.084 -0.261 -0.373 -0.051 -0.240 RESID 80 (A): -1.813 -0.389 -1.342 0.151 0.216 -0.808 RESID 81 (I): -0.129 0.140 0.375 -0.764 0.896 -0.612 RESID 82 (E): -2.622 0.243 0.407 -0.379 0.400 -0.192 RESID 83 (E): -0.327 -0.070 0.094 0.008 0.266 0.029 RESID 84 (D): 3.629 -0.260 0.513 0.928 -0.604 0.404 RESID 85 (K): 0.678 -0.022 1.370 -0.353 -0.634 0.576 RESID 86 (S): -2.889 -0.367 2.976 -3.056 -0.175 -0.254 RESID 87 (Y): -4.589 0.148 2.225 -0.631 0.136 -0.660 RESID 88 (W): -1.843 0.252 1.024 1.277 -3.723 -0.399 RESID 89 (N): -2.566 0.276 -0.847 2.446 0.911 -0.772 RESID 90 (Q): 1.299 0.539 1.098 0.716 -1.127 -0.124 RESID 91 (V): -3.015 0.506 0.792 -0.171 1.834 0.535 RESID 92 (L): 1.927 -0.429 1.967 0.137 -0.126 0.208 RESID 93 (L): -1.780 0.156 0.580 -0.608 1.136 -0.496 RESID 94 (Q): 1.006 0.019 1.330 -0.286 -0.346 0.741 RESID 95 (K): 0.559 0.063 0.137 0.384 0.209 -0.036 RESID 96 (D): -0.405 -0.023 -1.339 0.597 -0.197 0.420 RESID 97 (D): -1.784 0.402 -1.183 -0.605 1.472 0.072 RESID 98 (V): -0.988 -0.158 -1.257 0.537 1.189 -1.237 RESID 99 (K): -1.117 0.080 0.571 0.469 0.276 -0.127 RESID 100 (D): -0.492 0.062 0.990 0.445 0.424 0.433 RESID 101 (V): 1.138 0.275 0.376 0.270 0.057 0.277 RESID 102 (L): -0.133 0.137 1.342 1.053 -0.756 0.627 RESID 103 (E): -2.781 0.281 1.755 0.274 0.557 0.368 RESID 104 (S): 1.995 0.160 -0.129 0.261 -0.219 0.664 RESID 105 (Y): 1.734 -0.135 -0.524 1.675 2.079 0.275 RESID 106 (C): 0.816 -0.101 0.339 -0.764 0.393 -0.613 RESID 107 (I): -1.245 -0.236 1.227 1.723 1.878 -0.117 RESID 108 (V): -1.430 0.258 -0.831 -1.219 0.612 0.777 RESID 109 (G): 3.129 ----- -2.214 -0.207 ----- 0.139 RESID 110 (F): -3.633 -0.520 -1.098 0.135 1.007 -0.461 RESID 111 (P): ----- 0.408 -0.297 0.067 2.070 ----- RESID 112 (H): 7.324 0.087 -0.250 0.504 -0.562 0.561 RESID 113 (I): 3.000 0.319 1.823 1.011 -3.571 0.418 RESID 114 (I): -0.722 -0.336 -0.250 0.124 -0.247 -0.274 RESID 115 (L): -1.595 0.190 -0.997 0.457 1.354 -0.306 RESID 116 (V): 2.431 -0.071 -1.001 -0.141 0.351 0.243 RESID 117 (D): 0.574 -0.443 0.721 0.753 0.244 0.682 RESID 118 (P): ----- 0.054 -0.970 -0.255 0.806 ----- RESID 119 (E): -3.201 0.243 -1.212 -2.724 0.720 -0.794 RESID 120 (G): 2.230 ----- 1.153 0.690 ----- -0.350 RESID 121 (K): 1.877 -0.210 0.909 0.698 -2.153 -0.207 RESID 122 (I): -1.836 -0.328 -0.591 1.179 2.154 -0.088 RESID 123 (V): -3.247 0.742 0.443 -2.498 1.746 0.947 RESID 124 (A): -1.451 0.062 -0.171 1.438 1.870 0.416 RESID 125 (K): -7.494 0.428 -2.260 0.044 1.104 0.395 RESID 126 (E): -2.269 0.318 0.311 -0.290 0.186 -0.754 RESID 127 (L): -0.969 0.155 0.990 -0.397 1.223 -0.532 RESID 128 (R): -1.611 -0.105 0.408 -0.981 1.710 -0.278 RESID 129 (G): -0.982 ----- 1.252 -1.019 ----- 2.033 RESID 130 (D): 2.506 0.173 0.114 1.736 0.405 0.473 RESID 131 (D): -3.991 0.280 0.461 -0.659 0.608 0.290 RESID 132 (L): 5.345 -0.272 -1.778 1.120 0.942 -0.338 RESID 133 (Y): -0.406 0.023 0.013 -0.056 0.235 -0.084 RESID 134 (N): -1.937 -0.114 0.499 -1.180 -0.202 -0.072 RESID 135 (T): -0.960 -0.126 -1.264 0.530 -0.884 0.176 RESID 136 (V): -0.584 -0.515 -1.062 1.429 -0.093 -0.677 RESID 137 (E): -1.256 -1.428 -1.267 0.038 0.498 -0.390 RESID 138 (K): -3.171 -0.221 0.558 -0.462 -0.264 -0.425 RESID 139 (F): -3.487 -0.138 0.300 0.899 0.050 -0.718 RESID 140 (V): -0.113 0.217 -0.359 -0.646 0.316 -0.055 RESID 141 (N): -0.909 0.218 -0.902 -2.357 -0.121 -0.148 RESID 142 (G): 1.665 ----- 0.234 1.043 ----- -0.688 RESID 143 (A): -0.949 0.040 1.311 0.348 2.132 -0.181 RESID 144 (K): -0.506 -0.026 1.441 0.793 -0.561 0.113 RESID 145 (E): -0.459 -0.090 0.115 0.317 1.461 -0.039 RESID 146 (G): -1.455 ----- -0.298 0.053 ----- 0.036 RESID 151 (H): ----- 0.422 0.593 0.362 1.199 ----- DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 136 Average Difference: 0.259 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 158 Average Difference: 0.007 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 144 Average Difference: -0.206 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 146 Average Difference: -0.212 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 134 Average Difference: -0.283 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 135 Average Difference: 0.025 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.261 -0.269 RESID 2 (S): CA 57.555 57.555 59.486 -1.931 RESID 2 (S): CB 64.977 64.977 63.296 1.681 RESID 3 (L): HA 4.439 4.439 4.476 -0.037 RESID 3 (L): C 176.631 176.631 175.073 1.558 RESID 3 (L): CA 54.564 54.564 53.953 0.611 RESID 3 (L): CB 42.724 42.724 43.880 -1.156 RESID 4 (A): N 125.483 125.483 122.544 2.939 RESID 4 (A): HA 4.379 4.379 4.756 -0.377 RESID 4 (A): C 179.642 179.642 175.674 3.968 RESID 4 (A): CA 51.735 51.735 51.679 0.056 RESID 4 (A): CB 19.752 19.752 21.427 -1.675 RESID 4 (A): H 8.483 8.483 8.219 0.264 RESID 5 (T): HA 3.845 3.845 5.039 -1.194 RESID 5 (T): C 175.487 175.487 175.470 0.017 RESID 5 (T): CA 64.531 64.531 61.026 3.505 RESID 5 (T): CB 68.108 68.108 69.145 -1.037 RESID 6 (G): N 114.298 114.298 115.820 -1.522 RESID 6 (G): C 174.324 174.324 174.134 0.190 RESID 6 (G): CA 44.835 44.835 44.994 -0.159 RESID 6 (G): H 9.511 9.511 9.091 0.420 RESID 7 (S): N 115.270 115.270 116.599 -1.329 RESID 7 (S): HA 4.500 4.500 4.377 0.123 RESID 7 (S): C 173.315 173.315 174.638 -1.323 RESID 7 (S): CA 58.915 58.915 58.045 0.870 RESID 7 (S): CB 64.308 64.308 63.848 0.460 RESID 7 (S): H 7.736 7.736 7.707 0.029 RESID 8 (V): N 123.708 123.708 125.362 -1.654 RESID 8 (V): HA 3.832 3.832 4.073 -0.241 RESID 8 (V): C 176.673 176.673 175.785 0.888 RESID 8 (V): CA 63.673 63.673 62.709 0.964 RESID 8 (V): CB 32.222 32.222 32.830 -0.608 RESID 8 (V): H 8.632 8.632 8.348 0.284 RESID 9 (A): N 133.040 133.040 131.808 1.232 RESID 9 (A): HA 4.263 4.263 4.498 -0.235 RESID 9 (A): C 175.404 175.404 175.417 -0.013 RESID 9 (A): CA 50.955 50.955 49.908 1.047 RESID 9 (A): CB 18.030 18.030 18.729 -0.699 RESID 9 (A): H 8.448 8.448 8.695 -0.247 RESID 10 (P): HA 4.331 4.331 4.282 0.050 RESID 10 (P): C 175.071 175.071 176.057 -0.986 RESID 10 (P): CA 62.641 62.641 63.026 -0.385 RESID 10 (P): CB 32.324 32.324 32.215 0.109 RESID 11 (A): N 124.172 124.172 125.208 -1.036 RESID 11 (A): HA 4.244 4.244 4.538 -0.294 RESID 11 (A): C 177.688 177.688 176.856 0.832 RESID 11 (A): CA 53.621 53.621 51.153 2.468 RESID 11 (A): CB 19.327 19.327 18.829 0.498 RESID 11 (A): H 8.221 8.221 8.467 -0.246 RESID 12 (I): N 117.815 117.815 126.113 -8.298 RESID 12 (I): HA 4.328 4.328 4.102 0.226 RESID 12 (I): C 175.013 175.013 175.981 -0.968 RESID 12 (I): CA 62.166 62.166 60.802 1.364 RESID 12 (I): CB 44.290 44.290 37.156 7.134 RESID 12 (I): H 7.693 7.693 8.075 -0.382 RESID 13 (T): N 121.186 121.186 124.191 -3.005 RESID 13 (T): HA 4.840 4.840 5.054 -0.214 RESID 13 (T): C 172.625 172.625 173.708 -1.083 RESID 13 (T): CA 62.297 62.297 61.730 0.567 RESID 13 (T): CB 71.585 71.585 69.291 2.294 RESID 13 (T): H 8.363 8.363 9.390 -1.027 RESID 14 (G): N 110.785 110.785 111.085 -0.300 RESID 14 (G): C 170.040 170.040 172.281 -2.241 RESID 14 (G): CA 44.390 44.390 42.927 1.463 RESID 14 (G): H 7.993 7.993 8.845 -0.852 RESID 15 (I): N 119.088 119.088 121.823 -2.735 RESID 15 (I): HA 5.125 5.125 4.729 0.396 RESID 15 (I): C 176.359 176.359 176.184 0.175 RESID 15 (I): CA 58.614 58.614 61.363 -2.749 RESID 15 (I): CB 38.639 38.639 38.347 0.292 RESID 15 (I): H 7.973 7.973 8.681 -0.708 RESID 16 (D): N 126.633 126.633 127.660 -1.027 RESID 16 (D): HA 5.849 5.849 5.309 0.540 RESID 16 (D): C 179.190 179.190 177.924 1.266 RESID 16 (D): CA 52.880 52.880 52.780 0.100 RESID 16 (D): CB 42.275 42.275 42.525 -0.250 RESID 16 (D): H 9.335 9.335 8.765 0.570 RESID 17 (L): N 116.648 116.648 118.700 -2.052 RESID 17 (L): HA 4.174 4.174 4.059 0.115 RESID 17 (L): C 178.432 178.432 178.951 -0.519 RESID 17 (L): CA 57.981 57.981 57.457 0.524 RESID 17 (L): CB 42.986 42.986 41.810 1.176 RESID 17 (L): H 8.071 8.071 8.787 -0.716 RESID 18 (K): N 117.401 117.401 117.810 -0.409 RESID 18 (K): HA 4.509 4.509 4.157 0.352 RESID 18 (K): C 176.793 176.793 177.466 -0.673 RESID 18 (K): CA 55.435 55.435 57.922 -2.487 RESID 18 (K): CB 33.063 33.063 32.972 0.091 RESID 18 (K): H 8.207 8.207 8.771 -0.564 RESID 19 (G): N 108.061 108.061 106.269 1.792 RESID 19 (G): C 174.649 174.649 173.948 0.701 RESID 19 (G): CA 45.597 45.597 44.526 1.071 RESID 19 (G): H 8.099 8.099 8.026 0.073 RESID 20 (N): N 121.012 121.012 120.144 0.868 RESID 20 (N): HA 4.905 4.905 5.025 -0.120 RESID 20 (N): C 174.827 174.827 175.041 -0.214 RESID 20 (N): CA 52.467 52.467 52.241 0.226 RESID 20 (N): CB 39.676 39.676 40.594 -0.918 RESID 20 (N): H 8.945 8.945 9.144 -0.199 RESID 21 (S): N 117.285 117.285 119.045 -1.760 RESID 21 (S): HA 5.000 5.000 4.716 0.284 RESID 21 (S): C 174.911 174.911 174.265 0.646 RESID 21 (S): CA 58.730 58.730 58.652 0.078 RESID 21 (S): CB 63.162 63.162 62.540 0.622 RESID 21 (S): H 8.740 8.740 8.800 -0.060 RESID 22 (V): N 128.665 128.665 127.119 1.546 RESID 22 (V): HA 4.380 4.380 4.340 0.040 RESID 22 (V): C 176.276 176.276 175.210 1.066 RESID 22 (V): CA 62.953 62.953 62.037 0.916 RESID 22 (V): CB 35.582 35.582 33.829 1.753 RESID 22 (V): H 9.125 9.125 9.099 0.026 RESID 23 (S): N 127.457 127.457 118.624 8.833 RESID 23 (S): HA 5.878 5.878 5.666 0.212 RESID 23 (S): C 174.436 174.436 175.955 -1.519 RESID 23 (S): CA 57.101 57.101 56.722 0.379 RESID 23 (S): CB 66.078 66.078 65.068 1.010 RESID 23 (S): H 8.971 8.971 9.206 -0.235 RESID 24 (L): N 126.734 126.734 124.425 2.309 RESID 24 (L): HA 3.467 3.467 4.005 -0.538 RESID 24 (L): C 179.852 179.852 177.468 2.384 RESID 24 (L): CA 58.203 58.203 57.431 0.772 RESID 24 (L): CB 41.978 41.978 41.946 0.032 RESID 24 (L): H 8.450 8.450 8.946 -0.496 RESID 25 (N): N 115.642 115.642 114.969 0.673 RESID 25 (N): HA 4.242 4.242 4.456 -0.214 RESID 25 (N): C 176.246 176.246 176.339 -0.093 RESID 25 (N): CA 55.370 55.370 55.423 -0.053 RESID 25 (N): CB 38.771 38.771 37.590 1.181 RESID 25 (N): H 8.505 8.505 8.755 -0.250 RESID 26 (D): N 119.722 119.722 120.685 -0.963 RESID 26 (D): HA 4.205 4.205 4.419 -0.214 RESID 26 (D): C 176.708 176.708 175.910 0.798 RESID 26 (D): CA 56.525 56.525 56.184 0.341 RESID 26 (D): CB 39.280 39.280 40.194 -0.914 RESID 26 (D): H 7.731 7.731 7.922 -0.191 RESID 27 (F): N 116.827 116.827 116.749 0.078 RESID 27 (F): HA 4.480 4.480 4.681 -0.201 RESID 27 (F): C 174.227 174.227 175.949 -1.722 RESID 27 (F): CA 57.071 57.071 57.308 -0.237 RESID 27 (F): CB 39.719 39.719 39.977 -0.258 RESID 27 (F): H 7.390 7.390 7.456 -0.066 RESID 28 (K): N 120.357 120.357 120.531 -0.174 RESID 28 (K): HA 4.387 4.387 4.055 0.332 RESID 28 (K): C 177.845 177.845 177.520 0.325 RESID 28 (K): CA 58.002 58.002 57.788 0.214 RESID 28 (K): CB 32.544 32.544 32.950 -0.406 RESID 28 (K): H 6.883 6.883 7.429 -0.546 RESID 29 (G): N 112.653 112.653 107.196 5.457 RESID 29 (G): C 173.799 173.799 173.186 0.613 RESID 29 (G): CA 44.988 44.988 45.525 -0.537 RESID 29 (G): H 8.930 8.930 8.655 0.275 RESID 30 (K): N 120.516 120.516 117.738 2.778 RESID 30 (K): HA 4.635 4.635 4.682 -0.047 RESID 30 (K): C 176.505 176.505 175.680 0.825 RESID 30 (K): CA 55.180 55.180 54.381 0.799 RESID 30 (K): CB 34.857 34.857 35.769 -0.912 RESID 30 (K): H 8.098 8.098 7.355 0.743 RESID 31 (Y): N 117.383 117.383 121.761 -4.378 RESID 31 (Y): HA 4.654 4.654 4.693 -0.039 RESID 31 (Y): C 175.551 175.551 175.504 0.047 RESID 31 (Y): CA 60.165 60.165 59.111 1.054 RESID 31 (Y): CB 41.193 41.193 38.715 2.478 RESID 31 (Y): H 8.263 8.263 9.183 -0.920 RESID 32 (V): N 120.900 120.900 125.686 -4.786 RESID 32 (V): HA 4.439 4.439 4.608 -0.169 RESID 32 (V): C 175.975 175.975 175.111 0.864 RESID 32 (V): CA 59.706 59.706 60.810 -1.104 RESID 32 (V): CB 35.507 35.507 31.948 3.559 RESID 32 (V): H 9.244 9.244 9.152 0.092 RESID 33 (L): N 130.058 130.058 131.567 -1.509 RESID 33 (L): HA 5.173 5.173 4.903 0.270 RESID 33 (L): C 174.693 174.693 175.299 -0.606 RESID 33 (L): CA 53.348 53.348 53.657 -0.309 RESID 33 (L): CB 44.321 44.321 42.736 1.585 RESID 33 (L): H 8.161 8.161 8.672 -0.511 RESID 34 (V): N 129.232 129.232 128.986 0.246 RESID 34 (V): HA 4.982 4.982 4.511 0.471 RESID 34 (V): C 174.285 174.285 174.550 -0.265 RESID 34 (V): CA 61.506 61.506 61.967 -0.461 RESID 34 (V): CB 32.378 32.378 32.684 -0.305 RESID 34 (V): H 9.296 9.296 9.137 0.159 RESID 35 (D): N 123.675 123.675 128.225 -4.550 RESID 35 (D): HA 5.349 5.349 5.058 0.291 RESID 35 (D): C 174.258 174.258 174.855 -0.597 RESID 35 (D): CA 51.054 51.054 51.981 -0.927 RESID 35 (D): CB 40.462 40.462 41.945 -1.483 RESID 35 (D): H 8.015 8.015 8.926 -0.911 RESID 36 (F): N 126.959 126.959 126.454 0.505 RESID 36 (F): HA 5.935 5.935 5.480 0.455 RESID 36 (F): C 175.432 175.432 175.677 -0.245 RESID 36 (F): CA 58.095 58.095 58.295 -0.200 RESID 36 (F): CB 40.030 40.030 39.671 0.359 RESID 36 (F): H 9.171 9.171 8.529 0.642 RESID 37 (W): N 120.839 120.839 123.036 -2.197 RESID 37 (W): HA 5.757 5.757 5.485 0.272 RESID 37 (W): C 172.412 172.412 173.747 -1.335 RESID 37 (W): CA 55.909 55.909 55.668 0.241 RESID 37 (W): CB 32.680 32.680 33.057 -0.377 RESID 37 (W): H 9.280 9.280 9.268 0.012 RESID 38 (F): N 109.215 109.215 112.657 -3.442 RESID 38 (F): HA 3.933 3.933 4.582 -0.649 RESID 38 (F): C 176.141 176.141 174.733 1.408 RESID 38 (F): CA 57.011 57.011 56.995 0.016 RESID 38 (F): CB 39.619 39.619 40.384 -0.765 RESID 38 (F): H 7.062 7.062 8.119 -1.057 RESID 39 (A): N 125.193 125.193 122.913 2.280 RESID 39 (A): HA 4.065 4.065 4.306 -0.241 RESID 39 (A): C 179.349 179.349 178.031 1.318 RESID 39 (A): CA 56.064 56.064 54.556 1.508 RESID 39 (A): CB 19.897 19.897 18.703 1.194 RESID 39 (A): H 10.355 10.355 9.326 1.029 RESID 40 (G): N 103.437 103.437 104.511 -1.074 RESID 40 (G): C 172.732 172.732 174.336 -1.604 RESID 40 (G): CA 44.936 44.936 45.393 -0.457 RESID 40 (G): H 8.583 8.583 8.167 0.416 RESID 41 (C): N 124.859 124.859 118.735 6.124 RESID 41 (C): HA 4.404 4.404 4.505 -0.101 RESID 41 (C): C 176.620 176.620 174.802 1.818 RESID 41 (C): CA 58.375 58.375 57.456 0.919 RESID 41 (C): CB 28.376 28.376 27.717 0.659 RESID 41 (C): H 6.946 6.946 6.813 0.133 RESID 42 (S): HA 4.040 4.040 4.285 -0.245 RESID 42 (S): CA 61.552 61.552 61.383 0.169 RESID 42 (S): CB 62.675 62.675 63.324 -0.649 RESID 43 (W): N 129.748 129.748 123.010 6.738 RESID 43 (W): HA 4.549 4.549 4.395 0.154 RESID 43 (W): C 180.400 180.400 177.020 3.380 RESID 43 (W): CA 60.249 60.249 59.529 0.720 RESID 43 (W): CB 29.592 29.592 29.170 0.422 RESID 44 (C): N 124.462 124.462 115.597 8.865 RESID 44 (C): HA 4.251 4.251 4.055 0.196 RESID 44 (C): C 178.643 178.643 176.722 1.921 RESID 44 (C): CA 64.849 64.849 62.275 2.574 RESID 44 (C): CB 29.422 29.422 27.059 2.362 RESID 44 (C): H 9.591 9.591 8.028 1.563 RESID 45 (R): N 117.248 117.248 117.087 0.161 RESID 45 (R): HA 4.176 4.176 4.297 -0.121 RESID 45 (R): C 180.302 180.302 176.758 3.544 RESID 45 (R): CA 56.943 56.943 56.340 0.603 RESID 45 (R): CB 27.631 27.631 29.737 -2.106 RESID 45 (R): H 7.955 7.955 7.501 0.454 RESID 46 (K): N 120.318 120.318 117.568 2.750 RESID 46 (K): HA 4.272 4.272 4.111 0.161 RESID 46 (K): C 177.755 177.755 177.431 0.324 RESID 46 (K): CA 58.769 58.769 57.159 1.610 RESID 46 (K): CB 33.157 33.157 32.061 1.096 RESID 46 (K): H 8.129 8.129 7.512 0.617 RESID 47 (E): N 114.278 114.278 116.896 -2.618 RESID 47 (E): HA 4.891 4.891 4.413 0.478 RESID 47 (E): C 178.701 178.701 177.971 0.730 RESID 47 (E): CA 56.554 56.554 57.609 -1.055 RESID 47 (E): CB 29.766 29.766 29.157 0.609 RESID 47 (E): H 7.386 7.386 7.335 0.051 RESID 48 (T): N 115.665 115.665 117.804 -2.139 RESID 48 (T): HA 4.048 4.048 4.104 -0.056 RESID 48 (T): C 172.392 172.392 174.468 -2.076 RESID 48 (T): CA 69.426 69.426 69.301 0.125 RESID 48 (T): CB 66.906 66.906 66.950 -0.044 RESID 48 (T): H 7.810 7.810 7.789 0.021 RESID 49 (P): HA 4.289 4.289 4.134 0.155 RESID 49 (P): C 179.828 179.828 178.800 1.028 RESID 49 (P): CA 66.599 66.599 66.004 0.595 RESID 49 (P): CB 31.034 31.034 30.983 0.051 RESID 50 (Y): N 116.950 116.950 117.455 -0.505 RESID 50 (Y): HA 4.138 4.138 4.263 -0.125 RESID 50 (Y): C 179.488 179.488 178.730 0.758 RESID 50 (Y): CA 61.135 61.135 61.664 -0.529 RESID 50 (Y): CB 38.301 38.301 38.044 0.257 RESID 50 (Y): H 7.071 7.071 7.431 -0.360 RESID 51 (L): N 123.989 123.989 120.959 3.030 RESID 51 (L): HA 3.670 3.670 3.808 -0.138 RESID 51 (L): C 178.072 178.072 178.693 -0.621 RESID 51 (L): CA 58.676 58.676 58.134 0.542 RESID 51 (L): CB 42.617 42.617 41.487 1.130 RESID 51 (L): H 8.243 8.243 8.454 -0.211 RESID 52 (L): N 119.857 119.857 119.679 0.178 RESID 52 (L): HA 4.327 4.327 4.156 0.171 RESID 52 (L): C 178.704 178.704 178.754 -0.050 RESID 52 (L): CA 58.575 58.575 58.580 -0.005 RESID 52 (L): CB 42.738 42.738 41.739 0.999 RESID 52 (L): H 9.085 9.085 8.817 0.268 RESID 53 (K): N 118.658 118.658 119.127 -0.469 RESID 53 (K): HA 4.109 4.109 4.075 0.034 RESID 53 (K): C 179.786 179.786 178.986 0.800 RESID 53 (K): CA 59.721 59.721 58.975 0.746 RESID 53 (K): CB 33.159 33.159 31.591 1.568 RESID 53 (K): H 7.807 7.807 7.960 -0.153 RESID 54 (T): N 116.869 116.869 117.146 -0.277 RESID 54 (T): HA 3.965 3.965 4.482 -0.517 RESID 54 (T): C 175.328 175.328 176.587 -1.259 RESID 54 (T): CA 67.683 67.683 68.021 -0.338 RESID 54 (T): CB 68.452 68.452 68.802 -0.350 RESID 54 (T): H 7.771 7.771 8.593 -0.822 RESID 55 (Y): N 122.202 122.202 121.688 0.514 RESID 55 (Y): HA 4.272 4.272 4.312 -0.040 RESID 55 (Y): C 176.809 176.809 177.221 -0.412 RESID 55 (Y): CA 62.737 62.737 61.399 1.338 RESID 55 (Y): CB 39.280 39.280 38.592 0.688 RESID 55 (Y): H 9.145 9.145 8.623 0.522 RESID 56 (N): N 113.858 113.858 117.849 -3.991 RESID 56 (N): HA 4.263 4.263 4.393 -0.130 RESID 56 (N): C 177.427 177.427 176.553 0.874 RESID 56 (N): CA 55.930 55.930 56.229 -0.299 RESID 56 (N): CB 37.954 37.954 38.926 -0.972 RESID 56 (N): H 8.850 8.850 8.347 0.503 RESID 57 (A): N 118.829 118.829 119.933 -1.104 RESID 57 (A): HA 4.064 4.064 4.112 -0.048 RESID 57 (A): C 180.445 180.445 178.237 2.208 RESID 57 (A): CA 54.351 54.351 53.746 0.605 RESID 57 (A): CB 19.194 19.194 19.228 -0.034 RESID 57 (A): H 7.436 7.436 7.936 -0.500 RESID 58 (F): N 112.082 112.082 115.535 -3.453 RESID 58 (F): HA 4.921 4.921 4.649 0.272 RESID 58 (F): C 176.999 176.999 176.978 0.021 RESID 58 (F): CA 58.067 58.067 57.640 0.427 RESID 58 (F): CB 40.490 40.490 39.395 1.095 RESID 58 (F): H 7.480 7.480 7.827 -0.347 RESID 59 (K): N 120.666 120.666 120.021 0.645 RESID 59 (K): HA 4.803 4.803 3.976 0.827 RESID 59 (K): C 177.157 177.157 176.592 0.565 RESID 59 (K): CA 59.081 59.081 58.426 0.655 RESID 59 (K): CB 30.568 30.568 31.701 -1.133 RESID 59 (K): H 8.411 8.411 7.500 0.911 RESID 60 (D): N 118.908 118.908 118.441 0.467 RESID 60 (D): HA 5.125 5.125 4.751 0.374 RESID 60 (D): C 176.889 176.889 175.872 1.017 RESID 60 (D): CA 54.649 54.649 54.805 -0.156 RESID 60 (D): CB 40.712 40.712 40.377 0.335 RESID 60 (D): H 8.574 8.574 8.697 -0.123 RESID 61 (K): N 121.021 121.021 119.998 1.023 RESID 61 (K): HA 4.714 4.714 4.651 0.063 RESID 61 (K): C 175.968 175.968 177.250 -1.282 RESID 61 (K): CA 55.137 55.137 54.738 0.399 RESID 61 (K): CB 33.078 33.078 35.281 -2.203 RESID 61 (K): H 8.278 8.278 7.499 0.779 RESID 62 (G): C 173.837 173.837 173.257 0.580 RESID 62 (G): CA 47.050 47.050 45.103 1.946 RESID 63 (F): N 120.476 120.476 122.667 -2.191 RESID 63 (F): HA 6.033 6.033 5.596 0.437 RESID 63 (F): C 173.613 173.613 173.131 0.482 RESID 63 (F): CA 55.850 55.850 57.307 -1.457 RESID 63 (F): CB 42.675 42.675 43.298 -0.623 RESID 63 (F): H 7.413 7.413 8.249 -0.836 RESID 64 (T): N 119.903 119.903 118.324 1.579 RESID 64 (T): HA 4.097 4.097 4.733 -0.636 RESID 64 (T): C 170.397 170.397 172.312 -1.915 RESID 64 (T): CA 60.261 60.261 60.306 -0.045 RESID 64 (T): CB 69.507 69.507 71.882 -2.375 RESID 64 (T): H 7.665 7.665 8.532 -0.867 RESID 65 (I): N 117.277 117.277 125.816 -8.539 RESID 65 (I): HA 4.476 4.476 4.211 0.265 RESID 65 (I): C 173.056 173.056 174.742 -1.686 RESID 65 (I): CA 59.708 59.708 60.646 -0.938 RESID 65 (I): CB 39.845 39.845 38.550 1.296 RESID 65 (I): H 7.321 7.321 8.598 -1.277 RESID 66 (Y): N 131.968 131.968 129.914 2.054 RESID 66 (Y): HA 5.247 5.247 4.992 0.255 RESID 66 (Y): C 174.074 174.074 175.253 -1.179 RESID 66 (Y): CA 54.965 54.965 56.020 -1.055 RESID 66 (Y): CB 41.117 41.117 39.801 1.315 RESID 66 (Y): H 9.038 9.038 9.142 -0.104 RESID 67 (G): N 114.364 114.364 115.734 -1.370 RESID 67 (G): C 172.461 172.461 172.092 0.369 RESID 67 (G): CA 45.000 45.000 44.798 0.202 RESID 67 (G): H 9.188 9.188 9.285 -0.097 RESID 68 (V): N 126.938 126.938 123.843 3.095 RESID 68 (V): HA 4.136 4.136 5.128 -0.992 RESID 68 (V): C 173.822 173.822 173.205 0.617 RESID 68 (V): CA 61.498 61.498 59.837 1.661 RESID 68 (V): CB 33.558 33.558 35.147 -1.589 RESID 68 (V): H 9.309 9.309 9.246 0.063 RESID 69 (S): N 118.813 118.813 123.032 -4.219 RESID 69 (S): HA 5.527 5.527 5.480 0.047 RESID 69 (S): C 175.753 175.753 172.531 3.222 RESID 69 (S): CA 54.407 54.407 55.978 -1.571 RESID 69 (S): CB 63.630 63.630 65.297 -1.667 RESID 69 (S): H 8.124 8.124 8.882 -0.758 RESID 70 (T): N 113.861 113.861 117.424 -3.563 RESID 70 (T): HA 4.381 4.381 4.379 0.002 RESID 70 (T): C 175.001 175.001 173.235 1.766 RESID 70 (T): CA 60.259 60.259 60.631 -0.372 RESID 70 (T): CB 67.291 67.291 68.892 -1.601 RESID 70 (T): H 7.656 7.656 8.253 -0.597 RESID 71 (D): N 125.133 125.133 121.458 3.675 RESID 71 (D): HA 4.070 4.070 4.469 -0.399 RESID 71 (D): C 175.685 175.685 176.841 -1.156 RESID 71 (D): CA 57.612 57.612 53.867 3.745 RESID 71 (D): CB 42.369 42.369 42.513 -0.144 RESID 71 (D): H 8.931 8.931 7.672 1.259 RESID 72 (R): N 118.814 118.814 117.564 1.250 RESID 72 (R): HA 4.195 4.195 4.075 0.120 RESID 72 (R): C 177.300 177.300 176.606 0.694 RESID 72 (R): CA 56.809 56.809 57.487 -0.678 RESID 72 (R): CB 31.111 31.111 30.484 0.627 RESID 72 (R): H 8.057 8.057 8.395 -0.338 RESID 73 (R): N 118.174 118.174 117.366 0.808 RESID 73 (R): HA 4.754 4.754 4.566 0.188 RESID 73 (R): C 176.503 176.503 175.386 1.117 RESID 73 (R): CA 54.536 54.536 54.708 -0.172 RESID 73 (R): CB 31.028 31.028 33.659 -2.631 RESID 73 (R): H 8.639 8.639 7.477 1.162 RESID 74 (E): N 127.609 127.609 122.604 5.005 RESID 74 (E): HA 4.079 4.079 4.123 -0.044 RESID 74 (E): C 178.107 178.107 177.833 0.274 RESID 74 (E): CA 59.785 59.785 59.913 -0.128 RESID 74 (E): CB 30.098 30.098 29.949 0.149 RESID 74 (E): H 9.129 9.129 9.030 0.099 RESID 75 (E): N 117.874 117.874 119.628 -1.754 RESID 75 (E): HA 4.100 4.100 4.101 -0.001 RESID 75 (E): C 178.993 178.993 178.666 0.327 RESID 75 (E): CA 60.127 60.127 60.022 0.105 RESID 75 (E): CB 29.291 29.291 28.844 0.447 RESID 75 (E): H 9.745 9.745 8.844 0.901 RESID 76 (D): N 119.182 119.182 119.553 -0.371 RESID 76 (D): HA 4.366 4.366 4.440 -0.074 RESID 76 (D): C 178.107 178.107 178.121 -0.014 RESID 76 (D): CA 56.973 56.973 58.174 -1.201 RESID 76 (D): CB 40.520 40.520 40.485 0.035 RESID 76 (D): H 7.004 7.004 8.583 -1.579 RESID 77 (W): N 123.008 123.008 122.843 0.165 RESID 77 (W): HA 4.149 4.149 4.174 -0.025 RESID 77 (W): C 176.236 176.236 177.912 -1.676 RESID 77 (W): CA 60.483 60.483 61.534 -1.051 RESID 77 (W): CB 28.535 28.535 29.152 -0.617 RESID 77 (W): H 7.112 7.112 7.939 -0.827 RESID 78 (K): N 115.727 115.727 118.346 -2.619 RESID 78 (K): HA 3.245 3.245 3.349 -0.104 RESID 78 (K): C 179.426 179.426 178.774 0.652 RESID 78 (K): CA 60.432 60.432 59.445 0.987 RESID 78 (K): CB 32.745 32.745 31.778 0.967 RESID 78 (K): H 8.431 8.431 8.379 0.052 RESID 79 (K): N 118.321 118.321 119.492 -1.171 RESID 79 (K): HA 4.020 4.020 3.920 0.100 RESID 79 (K): C 178.239 178.239 178.569 -0.330 RESID 79 (K): CA 59.067 59.067 59.361 -0.294 RESID 79 (K): CB 32.463 32.463 32.512 -0.049 RESID 79 (K): H 7.690 7.690 8.140 -0.450 RESID 80 (A): N 120.679 120.679 122.395 -1.716 RESID 80 (A): HA 4.155 4.155 4.285 -0.130 RESID 80 (A): C 178.811 178.811 180.030 -1.219 RESID 80 (A): CA 55.087 55.087 54.940 0.147 RESID 80 (A): CB 18.758 18.758 18.443 0.315 RESID 80 (A): H 7.560 7.560 8.433 -0.873 RESID 81 (I): N 118.019 118.019 118.833 -0.814 RESID 81 (I): HA 3.402 3.402 3.282 0.120 RESID 81 (I): C 178.113 178.113 177.717 0.396 RESID 81 (I): CA 64.520 64.520 65.162 -0.642 RESID 81 (I): CB 38.204 38.204 37.414 0.790 RESID 81 (I): H 7.514 7.514 7.936 -0.422 RESID 82 (E): N 117.252 117.252 119.533 -2.281 RESID 82 (E): HA 4.094 4.094 3.773 0.321 RESID 82 (E): C 179.558 179.558 178.670 0.888 RESID 82 (E): CA 58.580 58.580 58.737 -0.157 RESID 82 (E): CB 29.383 29.383 29.142 0.241 RESID 82 (E): H 7.401 7.401 7.474 -0.073 RESID 83 (E): N 119.340 119.340 118.747 0.593 RESID 83 (E): HA 3.898 3.898 4.008 -0.110 RESID 83 (E): C 178.740 178.740 178.233 0.507 RESID 83 (E): CA 58.999 58.999 58.511 0.488 RESID 83 (E): CB 29.920 29.920 29.761 0.160 RESID 83 (E): H 8.191 8.191 8.086 0.105 RESID 84 (D): N 118.449 118.449 116.205 2.244 RESID 84 (D): HA 4.274 4.274 4.408 -0.134 RESID 84 (D): C 175.597 175.597 176.024 -0.427 RESID 84 (D): CA 55.047 55.047 54.388 0.659 RESID 84 (D): CB 39.896 39.896 41.127 -1.231 RESID 84 (D): H 8.252 8.252 7.978 0.274 RESID 85 (K): N 116.410 116.410 114.750 1.660 RESID 85 (K): HA 3.173 3.173 3.421 -0.248 RESID 85 (K): C 176.856 176.856 175.073 1.783 RESID 85 (K): CA 55.973 55.973 56.775 -0.802 RESID 85 (K): CB 28.868 28.868 29.381 -0.513 RESID 85 (K): H 7.890 7.890 7.564 0.326 RESID 86 (S): N 112.295 112.295 114.889 -2.594 RESID 86 (S): HA 3.139 3.139 3.774 -0.635 RESID 86 (S): C 175.805 175.805 172.524 3.281 RESID 86 (S): CA 53.637 53.637 57.308 -3.671 RESID 86 (S): CB 60.736 60.736 61.705 -0.969 RESID 86 (S): H 7.327 7.327 7.157 0.170 RESID 87 (Y): N 120.962 120.962 126.250 -5.288 RESID 87 (Y): HA 4.305 4.305 4.243 0.062 RESID 87 (Y): C 177.064 177.064 175.023 2.041 RESID 87 (Y): CA 57.223 57.223 58.062 -0.839 RESID 87 (Y): CB 36.353 36.353 36.936 -0.583 RESID 87 (Y): H 6.933 6.933 7.738 -0.805 RESID 88 (W): N 118.597 118.597 121.139 -2.542 RESID 88 (W): HA 4.851 4.851 4.681 0.170 RESID 88 (W): C 175.456 175.456 174.164 1.292 RESID 88 (W): CA 56.236 56.236 54.804 1.432 RESID 88 (W): CB 25.727 25.727 29.494 -3.767 RESID 88 (W): H 6.552 6.552 7.093 -0.541 RESID 89 (N): N 118.067 118.067 120.730 -2.663 RESID 89 (N): HA 5.049 5.049 4.672 0.377 RESID 89 (N): C 173.773 173.773 174.502 -0.729 RESID 89 (N): CA 55.456 55.456 53.446 2.010 RESID 89 (N): CB 39.197 39.197 37.438 1.759 RESID 89 (N): H 7.864 7.864 8.639 -0.775 RESID 90 (Q): N 125.392 125.392 121.969 3.423 RESID 90 (Q): HA 5.497 5.497 5.297 0.200 RESID 90 (Q): C 176.491 176.491 175.018 1.473 RESID 90 (Q): CA 55.460 55.460 54.501 0.959 RESID 90 (Q): CB 31.227 31.227 32.983 -1.756 RESID 90 (Q): H 7.904 7.904 8.148 -0.244 RESID 91 (V): N 114.434 114.434 117.028 -2.594 RESID 91 (V): HA 5.480 5.480 4.980 0.500 RESID 91 (V): C 174.248 174.248 172.834 1.414 RESID 91 (V): CA 59.006 59.006 58.856 0.150 RESID 91 (V): CB 36.638 36.638 35.484 1.154 RESID 91 (V): H 9.585 9.585 8.992 0.593 RESID 92 (L): N 126.910 126.910 122.578 4.332 RESID 92 (L): HA 4.069 4.069 4.387 -0.318 RESID 92 (L): C 177.696 177.696 175.723 1.973 RESID 92 (L): CA 52.844 52.844 51.990 0.854 RESID 92 (L): CB 42.947 42.947 43.958 -1.011 RESID 92 (L): H 8.941 8.941 8.211 0.730 RESID 93 (L): N 125.673 125.673 126.748 -1.075 RESID 93 (L): HA 4.400 4.400 4.405 -0.005 RESID 93 (L): C 177.291 177.291 176.807 0.484 RESID 93 (L): CA 54.951 54.951 55.740 -0.789 RESID 93 (L): CB 43.179 43.179 41.566 1.613 RESID 93 (L): H 8.038 8.038 8.407 -0.369 RESID 94 (Q): N 122.206 122.206 121.762 0.444 RESID 94 (Q): HA 4.237 4.237 4.383 -0.146 RESID 94 (Q): C 178.246 178.246 177.011 1.235 RESID 94 (Q): CA 55.775 55.775 54.757 1.018 RESID 94 (Q): CB 29.255 29.255 30.329 -1.074 RESID 94 (Q): H 9.298 9.298 8.148 1.150 RESID 95 (K): N 122.668 122.668 121.052 1.616 RESID 95 (K): HA 3.966 3.966 3.873 0.093 RESID 95 (K): C 178.787 178.787 177.767 1.020 RESID 95 (K): CA 60.072 60.072 59.967 0.105 RESID 95 (K): CB 32.465 32.465 31.908 0.557 RESID 95 (K): H 8.645 8.645 8.775 -0.130 RESID 96 (D): N 116.775 116.775 116.980 -0.205 RESID 96 (D): HA 4.580 4.580 4.521 0.059 RESID 96 (D): C 176.220 176.220 178.353 -2.133 RESID 96 (D): CA 56.346 56.346 56.351 -0.005 RESID 96 (D): CB 40.557 40.557 40.088 0.469 RESID 96 (D): H 8.606 8.606 8.280 0.326 RESID 97 (D): N 118.213 118.213 121.872 -3.659 RESID 97 (D): HA 4.927 4.927 4.390 0.537 RESID 97 (D): C 176.954 176.954 177.993 -1.039 RESID 97 (D): CA 55.359 55.359 56.954 -1.595 RESID 97 (D): CB 42.324 42.324 40.597 1.727 RESID 97 (D): H 7.988 7.988 8.248 -0.260 RESID 98 (V): N 118.907 118.907 119.817 -0.910 RESID 98 (V): HA 3.416 3.416 3.523 -0.107 RESID 98 (V): C 176.470 176.470 177.806 -1.336 RESID 98 (V): CA 67.778 67.778 65.989 1.789 RESID 98 (V): CB 32.391 32.391 31.637 0.754 RESID 98 (V): H 7.098 7.098 8.516 -1.418 RESID 99 (K): N 117.909 117.909 119.965 -2.056 RESID 99 (K): HA 3.943 3.943 3.965 -0.022 RESID 99 (K): C 178.762 178.762 178.103 0.659 RESID 99 (K): CA 60.145 60.145 59.422 0.723 RESID 99 (K): CB 32.012 32.012 31.792 0.220 RESID 99 (K): H 8.304 8.304 7.640 0.664 RESID 100 (D): N 117.843 117.843 117.836 0.007 RESID 100 (D): HA 4.478 4.478 4.439 0.039 RESID 100 (D): C 179.694 179.694 178.867 0.827 RESID 100 (D): CA 57.526 57.526 57.161 0.365 RESID 100 (D): CB 40.828 40.828 40.374 0.454 RESID 100 (D): H 8.024 8.024 7.953 0.071 RESID 101 (V): N 122.202 122.202 120.136 2.066 RESID 101 (V): HA 3.995 3.995 3.936 0.059 RESID 101 (V): C 178.533 178.533 178.031 0.502 RESID 101 (V): CA 67.002 67.002 67.475 -0.473 RESID 101 (V): CB 32.037 32.037 31.964 0.073 RESID 101 (V): H 8.205 8.205 7.752 0.453 RESID 102 (L): N 118.798 118.798 118.187 0.611 RESID 102 (L): HA 3.780 3.780 3.838 -0.058 RESID 102 (L): C 180.254 180.254 179.092 1.162 RESID 102 (L): CA 58.941 58.941 57.508 1.433 RESID 102 (L): CB 40.439 40.439 41.468 -1.029 RESID 102 (L): H 8.422 8.422 7.670 0.752 RESID 103 (E): N 116.915 116.915 120.200 -3.285 RESID 103 (E): HA 4.135 4.135 4.079 0.056 RESID 103 (E): C 180.910 180.910 179.176 1.734 RESID 103 (E): CA 59.403 59.403 58.850 0.553 RESID 103 (E): CB 29.731 29.731 29.684 0.047 RESID 103 (E): H 8.262 8.262 8.043 0.219 RESID 104 (S): N 117.866 117.866 116.193 1.673 RESID 104 (S): HA 4.216 4.216 4.220 -0.004 RESID 104 (S): C 175.455 175.455 175.946 -0.491 RESID 104 (S): CA 62.019 62.019 60.823 1.196 RESID 104 (S): CB 62.891 62.891 63.511 -0.620 RESID 104 (S): H 8.544 8.544 8.440 0.104 RESID 105 (Y): N 117.278 117.278 117.558 -0.280 RESID 105 (Y): HA 4.272 4.272 4.464 -0.192 RESID 105 (Y): C 174.750 174.750 174.970 -0.220 RESID 105 (Y): CA 59.859 59.859 58.568 1.291 RESID 105 (Y): CB 39.711 39.711 38.132 1.579 RESID 105 (Y): H 7.691 7.691 7.578 0.113 RESID 106 (C): N 116.897 116.897 118.324 -1.427 RESID 106 (C): HA 3.895 3.895 4.059 -0.164 RESID 106 (C): C 174.056 174.056 173.843 0.213 RESID 106 (C): CA 59.610 59.610 59.998 -0.388 RESID 106 (C): CB 25.032 25.032 25.745 -0.713 RESID 106 (C): H 7.862 7.862 7.966 -0.104 RESID 107 (I): N 118.885 118.885 121.534 -2.649 RESID 107 (I): HA 3.339 3.339 3.479 -0.140 RESID 107 (I): C 176.793 176.793 175.641 1.152 RESID 107 (I): CA 62.745 62.745 61.523 1.222 RESID 107 (I): CB 38.079 38.079 36.027 2.052 RESID 107 (I): H 7.707 7.707 7.608 0.099 RESID 108 (V): N 123.983 123.983 122.055 1.928 RESID 108 (V): HA 4.274 4.274 4.333 -0.059 RESID 108 (V): C 175.476 175.476 175.190 0.286 RESID 108 (V): CA 61.624 61.624 60.477 1.147 RESID 108 (V): CB 33.008 33.008 31.592 1.416 RESID 108 (V): H 8.656 8.656 7.720 0.936 RESID 109 (G): N 110.120 110.120 108.111 2.009 RESID 109 (G): C 169.982 169.982 171.743 -1.761 RESID 109 (G): CA 44.603 44.603 45.059 -0.456 RESID 109 (G): H 7.500 7.500 7.143 0.357 RESID 110 (F): N 115.276 115.276 119.210 -3.934 RESID 110 (F): HA 4.774 4.774 4.962 -0.188 RESID 110 (F): C 174.361 174.361 174.332 0.029 RESID 110 (F): CA 55.687 55.687 56.001 -0.314 RESID 110 (F): CB 41.951 41.951 40.481 1.470 RESID 110 (F): H 8.203 8.203 8.399 -0.196 RESID 111 (P): HA 5.359 5.359 5.069 0.290 RESID 111 (P): C 175.691 175.691 175.626 0.065 RESID 111 (P): CA 63.157 63.157 62.592 0.565 RESID 111 (P): CB 35.304 35.304 33.343 1.961 RESID 112 (H): N 123.708 123.708 118.806 4.902 RESID 112 (H): HA 4.963 4.963 5.141 -0.178 RESID 112 (H): C 173.649 173.649 174.124 -0.475 RESID 112 (H): CA 57.074 57.074 55.706 1.368 RESID 112 (H): CB 32.197 32.197 32.305 -0.108 RESID 112 (H): H 8.952 8.952 8.557 0.395 RESID 113 (I): N 128.596 128.596 126.836 1.760 RESID 113 (I): HA 5.697 5.697 5.277 0.420 RESID 113 (I): C 176.130 176.130 174.773 1.357 RESID 113 (I): CA 60.995 60.995 60.300 0.695 RESID 113 (I): CB 38.055 38.055 39.027 -0.972 RESID 113 (I): H 8.808 8.808 8.396 0.412 RESID 114 (I): N 119.668 119.668 122.553 -2.885 RESID 114 (I): HA 4.973 4.973 5.123 -0.150 RESID 114 (I): C 173.186 173.186 173.600 -0.414 RESID 114 (I): CA 58.730 58.730 58.466 0.264 RESID 114 (I): CB 42.540 42.540 42.285 0.255 RESID 114 (I): H 8.721 8.721 8.720 0.001 RESID 115 (L): N 122.770 122.770 123.685 -0.915 RESID 115 (L): HA 5.275 5.275 5.061 0.214 RESID 115 (L): C 173.601 173.601 175.184 -1.583 RESID 115 (L): CA 53.782 53.782 53.405 0.377 RESID 115 (L): CB 46.134 46.134 44.519 1.615 RESID 115 (L): H 8.665 8.665 8.765 -0.100 RESID 116 (V): N 130.411 130.411 126.968 3.443 RESID 116 (V): HA 4.858 4.858 4.751 0.107 RESID 116 (V): C 174.565 174.565 175.363 -0.798 RESID 116 (V): CA 60.804 60.804 60.999 -0.195 RESID 116 (V): CB 33.915 33.915 34.075 -0.160 RESID 116 (V): H 9.472 9.472 9.303 0.169 RESID 117 (D): N 127.896 127.896 125.876 2.020 RESID 117 (D): HA 4.392 4.392 4.749 -0.357 RESID 117 (D): C 176.567 176.567 176.137 0.430 RESID 117 (D): CA 52.600 52.600 52.181 0.419 RESID 117 (D): CB 40.584 40.584 41.022 -0.438 RESID 117 (D): H 9.429 9.429 9.041 0.388 RESID 118 (P): HA 4.194 4.194 4.341 -0.147 RESID 118 (P): C 177.534 177.534 177.943 -0.409 RESID 118 (P): CA 65.165 65.165 65.115 0.050 RESID 118 (P): CB 32.813 32.813 31.564 1.249 RESID 119 (E): N 114.015 114.015 116.263 -2.248 RESID 119 (E): HA 4.339 4.339 4.293 0.047 RESID 119 (E): C 176.722 176.722 176.603 0.119 RESID 119 (E): CA 55.639 55.639 55.588 0.051 RESID 119 (E): CB 30.577 30.577 29.816 0.761 RESID 119 (E): H 7.733 7.733 8.654 -0.921 RESID 120 (G): N 108.218 108.218 108.130 0.088 RESID 120 (G): C 174.110 174.110 173.578 0.532 RESID 120 (G): CA 45.396 45.396 45.483 -0.088 RESID 120 (G): H 8.588 8.588 8.214 0.374 RESID 121 (K): N 121.778 121.778 119.790 1.988 RESID 121 (K): HA 4.859 4.859 5.000 -0.141 RESID 121 (K): C 176.458 176.458 175.975 0.483 RESID 121 (K): CA 54.962 54.962 54.301 0.661 RESID 121 (K): CB 33.452 33.452 35.120 -1.668 RESID 121 (K): H 8.600 8.600 8.875 -0.275 RESID 122 (I): N 122.058 122.058 124.984 -2.926 RESID 122 (I): HA 4.272 4.272 4.067 0.205 RESID 122 (I): C 177.084 177.084 176.211 0.873 RESID 122 (I): CA 62.819 62.819 62.982 -0.163 RESID 122 (I): CB 38.648 38.648 37.098 1.550 RESID 122 (I): H 9.006 9.006 9.096 -0.090 RESID 123 (V): N 120.561 120.561 130.104 -9.543 RESID 123 (V): HA 4.755 4.755 4.137 0.618 RESID 123 (V): C 175.584 175.584 174.707 0.877 RESID 123 (V): CA 61.151 61.151 62.328 -1.177 RESID 123 (V): CB 33.401 33.401 33.227 0.174 RESID 123 (V): H 9.054 9.054 8.343 0.711 RESID 124 (A): N 121.102 121.102 120.980 0.122 RESID 124 (A): HA 4.657 4.657 4.718 -0.061 RESID 124 (A): C 174.832 174.832 174.617 0.215 RESID 124 (A): CA 52.460 52.460 51.033 1.427 RESID 124 (A): CB 22.830 22.830 21.402 1.428 RESID 124 (A): H 7.793 7.793 7.770 0.023 RESID 125 (K): N 117.637 117.637 118.463 -0.826 RESID 125 (K): HA 5.033 5.033 4.473 0.560 RESID 125 (K): C 173.417 173.417 175.342 -1.925 RESID 125 (K): CA 55.141 55.141 55.729 -0.588 RESID 125 (K): CB 36.651 36.651 35.263 1.388 RESID 125 (K): H 8.872 8.872 8.203 0.669 RESID 126 (E): N 115.236 115.236 117.663 -2.427 RESID 126 (E): HA 3.998 3.998 3.921 0.077 RESID 126 (E): C 175.998 175.998 175.568 0.430 RESID 126 (E): CA 56.962 56.962 57.471 -0.509 RESID 126 (E): CB 26.435 26.435 27.636 -1.201 RESID 126 (E): H 7.941 7.941 8.490 -0.549 RESID 127 (L): N 118.584 118.584 118.683 -0.099 RESID 127 (L): HA 4.382 4.382 4.360 0.022 RESID 127 (L): C 176.766 176.766 176.543 0.223 RESID 127 (L): CA 54.609 54.609 54.149 0.460 RESID 127 (L): CB 43.963 43.963 42.744 1.219 RESID 127 (L): H 7.300 7.300 7.552 -0.252 RESID 128 (R): N 118.625 118.625 119.865 -1.240 RESID 128 (R): HA 4.475 4.475 4.533 -0.058 RESID 128 (R): C 177.113 177.113 177.564 -0.451 RESID 128 (R): CA 53.390 53.390 54.525 -1.135 RESID 128 (R): CB 34.612 34.612 32.313 2.299 RESID 128 (R): H 7.929 7.929 8.088 -0.159 RESID 129 (G): N 114.010 114.010 113.550 0.460 RESID 129 (G): C 175.931 175.931 174.685 1.246 RESID 129 (G): CA 45.461 45.461 47.428 -1.967 RESID 129 (G): H 10.649 10.649 9.279 1.370 RESID 130 (D): N 123.975 123.975 120.608 3.367 RESID 130 (D): HA 4.532 4.532 3.436 1.096 RESID 130 (D): C 177.507 177.507 177.914 -0.407 RESID 130 (D): CA 57.372 57.372 56.909 0.463 RESID 130 (D): CB 40.903 40.903 40.158 0.745 RESID 130 (D): H 8.540 8.540 8.162 0.378 RESID 131 (D): N 116.806 116.806 120.378 -3.572 RESID 131 (D): HA 4.570 4.570 4.572 -0.002 RESID 131 (D): C 179.038 179.038 178.270 0.768 RESID 131 (D): CA 56.983 56.983 55.735 1.248 RESID 131 (D): CB 40.934 40.934 41.172 -0.238 RESID 131 (D): H 7.907 7.907 7.612 0.295 RESID 132 (L): N 123.869 123.869 121.694 2.175 RESID 132 (L): HA 3.791 3.791 3.786 0.005 RESID 132 (L): C 176.343 176.343 178.492 -2.149 RESID 132 (L): CA 59.784 59.784 58.584 1.200 RESID 132 (L): CB 41.768 41.768 41.622 0.146 RESID 132 (L): H 7.542 7.542 8.474 -0.932 RESID 133 (Y): N 120.042 120.042 118.328 1.714 RESID 133 (Y): HA 3.996 3.996 4.106 -0.111 RESID 133 (Y): C 177.426 177.426 177.821 -0.395 RESID 133 (Y): CA 62.133 62.133 61.434 0.699 RESID 133 (Y): CB 38.576 38.576 38.609 -0.033 RESID 133 (Y): H 7.384 7.384 7.633 -0.249 RESID 134 (N): N 114.936 114.936 117.490 -2.554 RESID 134 (N): HA 4.403 4.403 4.334 0.069 RESID 134 (N): C 178.703 178.703 178.028 0.675 RESID 134 (N): CA 55.809 55.809 56.462 -0.653 RESID 134 (N): CB 38.208 38.208 38.020 0.188 RESID 134 (N): H 8.399 8.399 7.858 0.541 RESID 135 (T): N 117.387 117.387 117.642 -0.255 RESID 135 (T): HA 3.920 3.920 4.106 -0.186 RESID 135 (T): C 175.323 175.323 176.390 -1.067 RESID 135 (T): CA 67.402 67.402 67.129 0.273 RESID 135 (T): CB 68.111 68.111 68.892 -0.781 RESID 135 (T): H 8.265 8.265 8.645 -0.380 RESID 136 (V): N 121.207 121.207 121.296 -0.089 RESID 136 (V): HA 3.015 3.015 3.258 -0.243 RESID 136 (V): C 176.457 176.457 177.007 -0.550 RESID 136 (V): CA 68.272 68.272 66.473 1.799 RESID 136 (V): CB 30.941 30.941 30.619 0.323 RESID 136 (V): H 7.595 7.595 7.426 0.169 RESID 137 (E): N 118.266 118.266 118.579 -0.313 RESID 137 (E): HA 2.682 2.682 4.045 -1.363 RESID 137 (E): C 177.482 177.482 178.225 -0.743 RESID 137 (E): CA 59.930 59.930 59.385 0.545 RESID 137 (E): CB 29.782 29.782 29.507 0.275 RESID 137 (E): H 8.114 8.114 7.764 0.350 RESID 138 (K): N 116.431 116.431 118.954 -2.523 RESID 138 (K): HA 3.768 3.768 3.990 -0.222 RESID 138 (K): C 179.193 179.193 178.693 0.500 RESID 138 (K): CA 59.040 59.040 59.260 -0.220 RESID 138 (K): CB 32.158 32.158 32.517 -0.358 RESID 138 (K): H 7.133 7.133 7.855 -0.722 RESID 139 (F): N 116.336 116.336 116.230 0.106 RESID 139 (F): HA 4.010 4.010 4.224 -0.214 RESID 139 (F): C 177.855 177.855 177.282 0.573 RESID 139 (F): CA 62.384 62.384 61.238 1.146 RESID 139 (F): CB 39.352 39.352 39.504 -0.152 RESID 139 (F): H 7.338 7.338 8.286 -0.948 RESID 140 (V): N 116.491 116.491 116.803 -0.312 RESID 140 (V): HA 3.524 3.524 3.276 0.248 RESID 140 (V): C 177.747 177.747 177.361 0.386 RESID 140 (V): CA 65.242 65.242 65.079 0.163 RESID 140 (V): CB 31.390 31.390 30.938 0.452 RESID 140 (V): H 8.332 8.332 7.507 0.825 RESID 141 (N): N 116.956 116.956 116.355 0.601 RESID 141 (N): HA 4.826 4.826 4.707 0.119 RESID 141 (N): C 176.997 176.997 176.072 0.925 RESID 141 (N): CA 53.677 53.677 53.934 -0.257 RESID 141 (N): CB 38.448 38.448 39.113 -0.665 RESID 141 (N): H 7.862 7.862 7.517 0.345 RESID 142 (G): N 107.938 107.938 105.950 1.988 RESID 142 (G): C 174.336 174.336 174.415 -0.079 RESID 142 (G): CA 45.985 45.985 45.650 0.335 RESID 142 (G): H 7.466 7.466 7.489 -0.023 RESID 143 (A): N 123.441 123.441 116.720 6.721 RESID 143 (A): HA 4.341 4.341 3.895 0.446 RESID 143 (A): C 178.212 178.212 176.728 1.484 RESID 143 (A): CA 52.826 52.826 53.785 -0.959 RESID 143 (A): CB 19.244 19.244 17.459 1.784 RESID 143 (A): H 7.950 7.950 7.811 0.139 RESID 144 (K): N 120.149 120.149 115.858 4.291 RESID 144 (K): HA 4.295 4.295 4.448 -0.153 RESID 144 (K): C 176.945 176.945 178.069 -1.124 RESID 144 (K): CA 56.519 56.519 56.574 -0.055 RESID 144 (K): CB 33.030 33.030 34.422 -1.392 RESID 144 (K): H 8.187 8.187 7.608 0.579 RESID 145 (E): N 120.992 120.992 116.757 4.235 RESID 145 (E): HA 4.295 4.295 4.008 0.287 RESID 145 (E): C 177.116 177.116 176.444 0.672 RESID 145 (E): CA 56.903 56.903 58.501 -1.598 RESID 145 (E): CB 30.242 30.242 28.568 1.674 RESID 145 (E): H 8.363 8.363 8.552 -0.189 RESID 146 (G): N 109.467 109.467 106.231 3.236 RESID 146 (G): C 174.108 174.108 173.866 0.242 RESID 146 (G): CA 45.401 45.401 44.761 0.640 RESID 146 (G): H 8.371 8.371 7.881 0.490 RESID 151 (H): HA 4.609 4.609 4.636 -0.027 RESID 151 (H): C 174.258 174.258 174.632 -0.374 RESID 151 (H): CA 56.165 56.165 56.347 -0.182 RESID 151 (H): CB 30.833 30.833 31.821 -0.988 N HA C CA CB H RESID 3 (L): ----- -0.037 1.558 0.611 -1.156 ----- RESID 4 (A): 2.939 -0.377 3.968 0.056 -1.675 0.264 RESID 5 (T): ----- -1.194 0.017 3.505 -1.037 ----- RESID 6 (G): -1.522 ----- 0.190 -0.159 ----- 0.420 RESID 7 (S): -1.329 0.123 -1.323 0.870 0.460 0.029 RESID 8 (V): -1.654 -0.241 0.888 0.964 -0.608 0.284 RESID 9 (A): 1.232 -0.235 -0.013 1.047 -0.699 -0.247 RESID 10 (P): ----- 0.050 -0.986 -0.385 0.109 ----- RESID 11 (A): -1.036 -0.294 0.832 2.468 0.498 -0.246 RESID 12 (I): -8.298 0.226 -0.968 1.364 7.134 -0.382 RESID 13 (T): -3.005 -0.214 -1.083 0.567 2.294 -1.027 RESID 14 (G): -0.300 ----- -2.241 1.463 ----- -0.852 RESID 15 (I): -2.735 0.396 0.175 -2.749 0.292 -0.708 RESID 16 (D): -1.027 0.540 1.266 0.100 -0.250 0.570 RESID 17 (L): -2.052 0.115 -0.519 0.524 1.176 -0.716 RESID 18 (K): -0.409 0.352 -0.673 -2.487 0.091 -0.564 RESID 19 (G): 1.792 ----- 0.701 1.071 ----- 0.073 RESID 20 (N): 0.868 -0.120 -0.214 0.226 -0.918 -0.199 RESID 21 (S): -1.760 0.284 0.646 0.078 0.622 -0.060 RESID 22 (V): 1.546 0.040 1.066 0.916 1.753 0.026 RESID 23 (S): 8.833 0.212 -1.519 0.379 1.010 -0.235 RESID 24 (L): 2.309 -0.538 2.384 0.772 0.032 -0.496 RESID 25 (N): 0.673 -0.214 -0.093 -0.053 1.181 -0.250 RESID 26 (D): -0.963 -0.214 0.798 0.341 -0.914 -0.191 RESID 27 (F): 0.078 -0.201 -1.722 -0.237 -0.258 -0.066 RESID 28 (K): -0.174 0.332 0.325 0.214 -0.406 -0.546 RESID 29 (G): 5.457 ----- 0.613 -0.537 ----- 0.275 RESID 30 (K): 2.778 -0.047 0.825 0.799 -0.912 0.743 RESID 31 (Y): -4.378 -0.039 0.047 1.054 2.478 -0.920 RESID 32 (V): -4.786 -0.169 0.864 -1.104 3.559 0.092 RESID 33 (L): -1.509 0.270 -0.606 -0.309 1.585 -0.511 RESID 34 (V): 0.246 0.471 -0.265 -0.461 -0.305 0.159 RESID 35 (D): -4.550 0.291 -0.597 -0.927 -1.483 -0.911 RESID 36 (F): 0.505 0.455 -0.245 -0.200 0.359 0.642 RESID 37 (W): -2.197 0.272 -1.335 0.241 -0.377 0.012 RESID 38 (F): -3.442 -0.649 1.408 0.016 -0.765 -1.057 RESID 39 (A): 2.280 -0.241 1.318 1.508 1.194 1.029 RESID 40 (G): -1.074 ----- -1.604 -0.457 ----- 0.416 RESID 41 (C): 6.124 -0.101 1.818 0.919 0.659 0.133 RESID 42 (S): ----- -0.245 ----- 0.169 -0.649 ----- RESID 43 (W): 6.738 0.154 3.380 0.720 0.422 ----- RESID 44 (C): 8.865 0.196 1.921 2.574 2.362 1.563 RESID 45 (R): 0.161 -0.121 3.544 0.603 -2.106 0.454 RESID 46 (K): 2.750 0.161 0.324 1.610 1.096 0.617 RESID 47 (E): -2.618 0.478 0.730 -1.055 0.609 0.051 RESID 48 (T): -2.139 -0.056 -2.076 0.125 -0.044 0.021 RESID 49 (P): ----- 0.155 1.028 0.595 0.051 ----- RESID 50 (Y): -0.505 -0.125 0.758 -0.529 0.257 -0.360 RESID 51 (L): 3.030 -0.138 -0.621 0.542 1.130 -0.211 RESID 52 (L): 0.178 0.171 -0.050 -0.005 0.999 0.268 RESID 53 (K): -0.469 0.034 0.800 0.746 1.568 -0.153 RESID 54 (T): -0.277 -0.517 -1.259 -0.338 -0.350 -0.822 RESID 55 (Y): 0.514 -0.040 -0.412 1.338 0.688 0.522 RESID 56 (N): -3.991 -0.130 0.874 -0.299 -0.972 0.503 RESID 57 (A): -1.104 -0.048 2.208 0.605 -0.034 -0.500 RESID 58 (F): -3.453 0.272 0.021 0.427 1.095 -0.347 RESID 59 (K): 0.645 0.827 0.565 0.655 -1.133 0.911 RESID 60 (D): 0.467 0.374 1.017 -0.156 0.335 -0.123 RESID 61 (K): 1.023 0.063 -1.282 0.399 -2.203 0.779 RESID 62 (G): ----- ----- 0.580 1.946 ----- ----- RESID 63 (F): -2.191 0.437 0.482 -1.457 -0.623 -0.836 RESID 64 (T): 1.579 -0.636 -1.915 -0.045 -2.375 -0.867 RESID 65 (I): -8.539 0.265 -1.686 -0.938 1.296 -1.277 RESID 66 (Y): 2.054 0.255 -1.179 -1.055 1.315 -0.104 RESID 67 (G): -1.370 ----- 0.369 0.202 ----- -0.097 RESID 68 (V): 3.095 -0.992 0.617 1.661 -1.589 0.063 RESID 69 (S): -4.219 0.047 3.222 -1.571 -1.667 -0.758 RESID 70 (T): -3.563 0.002 1.766 -0.372 -1.601 -0.597 RESID 71 (D): 3.675 -0.399 -1.156 3.745 -0.144 1.259 RESID 72 (R): 1.250 0.120 0.694 -0.678 0.627 -0.338 RESID 73 (R): 0.808 0.188 1.117 -0.172 -2.631 1.162 RESID 74 (E): 5.005 -0.044 0.274 -0.128 0.149 0.099 RESID 75 (E): -1.754 -0.001 0.327 0.105 0.447 0.901 RESID 76 (D): -0.371 -0.074 -0.014 -1.201 0.035 -1.579 RESID 77 (W): 0.165 -0.025 -1.676 -1.051 -0.617 -0.827 RESID 78 (K): -2.619 -0.104 0.652 0.987 0.967 0.052 RESID 79 (K): -1.171 0.100 -0.330 -0.294 -0.049 -0.450 RESID 80 (A): -1.716 -0.130 -1.219 0.147 0.315 -0.873 RESID 81 (I): -0.814 0.120 0.396 -0.642 0.790 -0.422 RESID 82 (E): -2.281 0.321 0.888 -0.157 0.241 -0.073 RESID 83 (E): 0.593 -0.110 0.507 0.488 0.160 0.105 RESID 84 (D): 2.244 -0.134 -0.427 0.659 -1.231 0.274 RESID 85 (K): 1.660 -0.248 1.783 -0.802 -0.513 0.326 RESID 86 (S): -2.594 -0.635 3.281 -3.671 -0.969 0.170 RESID 87 (Y): -5.288 0.062 2.041 -0.839 -0.583 -0.805 RESID 88 (W): -2.542 0.170 1.292 1.432 -3.767 -0.541 RESID 89 (N): -2.663 0.377 -0.729 2.010 1.759 -0.775 RESID 90 (Q): 3.423 0.200 1.473 0.959 -1.756 -0.244 RESID 91 (V): -2.594 0.500 1.414 0.150 1.154 0.593 RESID 92 (L): 4.332 -0.318 1.973 0.854 -1.011 0.730 RESID 93 (L): -1.075 -0.005 0.484 -0.789 1.613 -0.369 RESID 94 (Q): 0.444 -0.146 1.235 1.018 -1.074 1.150 RESID 95 (K): 1.616 0.093 1.020 0.105 0.557 -0.130 RESID 96 (D): -0.205 0.059 -2.133 -0.005 0.469 0.326 RESID 97 (D): -3.659 0.537 -1.039 -1.595 1.727 -0.260 RESID 98 (V): -0.910 -0.107 -1.336 1.789 0.754 -1.418 RESID 99 (K): -2.056 -0.022 0.659 0.723 0.220 0.664 RESID 100 (D): 0.007 0.039 0.827 0.365 0.454 0.071 RESID 101 (V): 2.066 0.059 0.502 -0.473 0.073 0.453 RESID 102 (L): 0.611 -0.058 1.162 1.433 -1.029 0.752 RESID 103 (E): -3.285 0.056 1.734 0.553 0.047 0.219 RESID 104 (S): 1.673 -0.004 -0.491 1.196 -0.620 0.104 RESID 105 (Y): -0.280 -0.192 -0.220 1.291 1.579 0.113 RESID 106 (C): -1.427 -0.164 0.213 -0.388 -0.713 -0.104 RESID 107 (I): -2.649 -0.140 1.152 1.222 2.052 0.099 RESID 108 (V): 1.928 -0.059 0.286 1.147 1.416 0.936 RESID 109 (G): 2.009 ----- -1.761 -0.456 ----- 0.357 RESID 110 (F): -3.934 -0.188 0.029 -0.314 1.470 -0.196 RESID 111 (P): ----- 0.290 0.065 0.565 1.961 ----- RESID 112 (H): 4.902 -0.178 -0.475 1.368 -0.108 0.395 RESID 113 (I): 1.760 0.420 1.357 0.695 -0.972 0.412 RESID 114 (I): -2.885 -0.150 -0.414 0.264 0.255 0.001 RESID 115 (L): -0.915 0.214 -1.583 0.377 1.615 -0.100 RESID 116 (V): 3.443 0.107 -0.798 -0.195 -0.160 0.169 RESID 117 (D): 2.020 -0.357 0.430 0.419 -0.438 0.388 RESID 118 (P): ----- -0.147 -0.409 0.050 1.249 ----- RESID 119 (E): -2.248 0.047 0.119 0.051 0.761 -0.921 RESID 120 (G): 0.088 ----- 0.532 -0.088 ----- 0.374 RESID 121 (K): 1.988 -0.141 0.483 0.661 -1.668 -0.275 RESID 122 (I): -2.926 0.205 0.873 -0.163 1.550 -0.090 RESID 123 (V): -9.543 0.618 0.877 -1.177 0.174 0.711 RESID 124 (A): 0.122 -0.061 0.215 1.427 1.428 0.023 RESID 125 (K): -0.826 0.560 -1.925 -0.588 1.388 0.669 RESID 126 (E): -2.427 0.077 0.430 -0.509 -1.201 -0.549 RESID 127 (L): -0.099 0.022 0.223 0.460 1.219 -0.252 RESID 128 (R): -1.240 -0.058 -0.451 -1.135 2.299 -0.159 RESID 129 (G): 0.460 ----- 1.246 -1.967 ----- 1.370 RESID 130 (D): 3.367 1.096 -0.407 0.463 0.745 0.378 RESID 131 (D): -3.572 -0.002 0.768 1.248 -0.238 0.295 RESID 132 (L): 2.175 0.005 -2.149 1.200 0.146 -0.932 RESID 133 (Y): 1.714 -0.111 -0.395 0.699 -0.033 -0.249 RESID 134 (N): -2.554 0.069 0.675 -0.653 0.188 0.541 RESID 135 (T): -0.255 -0.186 -1.067 0.273 -0.781 -0.380 RESID 136 (V): -0.089 -0.243 -0.550 1.799 0.323 0.169 RESID 137 (E): -0.313 -1.363 -0.743 0.545 0.275 0.350 RESID 138 (K): -2.523 -0.222 0.500 -0.220 -0.358 -0.722 RESID 139 (F): 0.106 -0.214 0.573 1.146 -0.152 -0.948 RESID 140 (V): -0.312 0.248 0.386 0.163 0.452 0.825 RESID 141 (N): 0.601 0.119 0.925 -0.257 -0.665 0.345 RESID 142 (G): 1.988 ----- -0.079 0.335 ----- -0.023 RESID 143 (A): 6.721 0.446 1.484 -0.959 1.784 0.139 RESID 144 (K): 4.291 -0.153 -1.124 -0.055 -1.392 0.579 RESID 145 (E): 4.235 0.287 0.672 -1.598 1.674 -0.189 RESID 146 (G): 3.236 ----- 0.242 0.640 ----- 0.490 RESID 151 (H): ----- -0.027 -0.374 -0.182 -0.988 ----- DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 136 Average Difference: 0.116 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 158 Average Difference: -0.010 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 144 Average Difference: -0.239 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 146 Average Difference: -0.212 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 134 Average Difference: -0.201 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 135 Average Difference: 0.015 +/- 0.591 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 4.056 -0.064 RESID 2 (S): CA 57.555 57.555 60.497 -2.942 RESID 2 (S): CB 64.977 64.977 62.074 2.904 RESID 3 (L): HA 4.439 4.439 4.610 -0.171 RESID 3 (L): C 176.631 176.631 175.427 1.204 RESID 3 (L): CA 54.564 54.564 53.685 0.879 RESID 3 (L): CB 42.724 42.724 43.857 -1.133 RESID 4 (A): N 125.483 125.483 121.655 3.828 RESID 4 (A): HA 4.379 4.379 4.703 -0.324 RESID 4 (A): C 179.642 179.642 176.637 3.005 RESID 4 (A): CA 51.735 51.735 52.215 -0.480 RESID 4 (A): CB 19.752 19.752 20.827 -1.075 RESID 4 (A): H 8.483 8.483 8.152 0.331 RESID 5 (T): HA 3.845 3.845 4.961 -1.116 RESID 5 (T): C 175.487 175.487 175.264 0.223 RESID 5 (T): CA 64.531 64.531 61.192 3.339 RESID 5 (T): CB 68.108 68.108 71.157 -3.049 RESID 6 (G): N 114.298 114.298 114.447 -0.149 RESID 6 (G): C 174.324 174.324 174.181 0.143 RESID 6 (G): CA 44.835 44.835 45.849 -1.014 RESID 6 (G): H 9.511 9.511 8.789 0.722 RESID 7 (S): N 115.270 115.270 116.634 -1.364 RESID 7 (S): HA 4.500 4.500 4.641 -0.141 RESID 7 (S): C 173.315 173.315 173.714 -0.399 RESID 7 (S): CA 58.915 58.915 57.670 1.245 RESID 7 (S): CB 64.308 64.308 64.723 -0.415 RESID 7 (S): H 7.736 7.736 7.692 0.044 RESID 8 (V): N 123.708 123.708 124.266 -0.558 RESID 8 (V): HA 3.832 3.832 4.132 -0.300 RESID 8 (V): C 176.673 176.673 175.200 1.473 RESID 8 (V): CA 63.673 63.673 61.695 1.978 RESID 8 (V): CB 32.222 32.222 32.970 -0.748 RESID 8 (V): H 8.632 8.632 8.534 0.098 RESID 9 (A): N 133.040 133.040 130.761 2.279 RESID 9 (A): HA 4.263 4.263 4.720 -0.457 RESID 9 (A): C 175.404 175.404 174.762 0.642 RESID 9 (A): CA 50.955 50.955 49.095 1.860 RESID 9 (A): CB 18.030 18.030 19.816 -1.786 RESID 9 (A): H 8.448 8.448 9.022 -0.574 RESID 10 (P): HA 4.331 4.331 4.405 -0.074 RESID 10 (P): C 175.071 175.071 175.823 -0.752 RESID 10 (P): CA 62.641 62.641 62.307 0.334 RESID 10 (P): CB 32.324 32.324 32.362 -0.038 RESID 11 (A): N 124.172 124.172 123.672 0.500 RESID 11 (A): HA 4.244 4.244 4.494 -0.250 RESID 11 (A): C 177.688 177.688 177.443 0.245 RESID 11 (A): CA 53.621 53.621 51.011 2.610 RESID 11 (A): CB 19.327 19.327 19.210 0.116 RESID 11 (A): H 8.221 8.221 8.357 -0.136 RESID 12 (I): N 117.815 117.815 125.760 -7.945 RESID 12 (I): HA 4.328 4.328 4.142 0.186 RESID 12 (I): C 175.013 175.013 175.712 -0.699 RESID 12 (I): CA 62.166 62.166 62.268 -0.102 RESID 12 (I): CB 44.290 44.290 39.224 5.066 RESID 12 (I): H 7.693 7.693 8.450 -0.757 RESID 13 (T): N 121.186 121.186 119.218 1.968 RESID 13 (T): HA 4.840 4.840 5.129 -0.289 RESID 13 (T): C 172.625 172.625 173.414 -0.789 RESID 13 (T): CA 62.297 62.297 60.982 1.315 RESID 13 (T): CB 71.585 71.585 70.953 0.632 RESID 13 (T): H 8.363 8.363 8.314 0.049 RESID 14 (G): N 110.785 110.785 113.849 -3.064 RESID 14 (G): C 170.040 170.040 171.961 -1.921 RESID 14 (G): CA 44.390 44.390 44.392 -0.002 RESID 14 (G): H 7.993 7.993 9.008 -1.015 RESID 15 (I): N 119.088 119.088 120.857 -1.769 RESID 15 (I): HA 5.125 5.125 4.912 0.213 RESID 15 (I): C 176.359 176.359 176.046 0.313 RESID 15 (I): CA 58.614 58.614 60.813 -2.199 RESID 15 (I): CB 38.639 38.639 37.759 0.880 RESID 15 (I): H 7.973 7.973 8.409 -0.436 RESID 16 (D): N 126.633 126.633 127.778 -1.145 RESID 16 (D): HA 5.849 5.849 5.380 0.469 RESID 16 (D): C 179.190 179.190 177.399 1.791 RESID 16 (D): CA 52.880 52.880 53.207 -0.327 RESID 16 (D): CB 42.275 42.275 42.919 -0.643 RESID 16 (D): H 9.335 9.335 8.829 0.506 RESID 17 (L): N 116.648 116.648 118.301 -1.653 RESID 17 (L): HA 4.174 4.174 4.058 0.116 RESID 17 (L): C 178.432 178.432 178.805 -0.373 RESID 17 (L): CA 57.981 57.981 57.139 0.842 RESID 17 (L): CB 42.986 42.986 41.950 1.036 RESID 17 (L): H 8.071 8.071 8.675 -0.604 RESID 18 (K): N 117.401 117.401 117.007 0.394 RESID 18 (K): HA 4.509 4.509 4.219 0.290 RESID 18 (K): C 176.793 176.793 177.386 -0.593 RESID 18 (K): CA 55.435 55.435 57.214 -1.779 RESID 18 (K): CB 33.063 33.063 33.209 -0.146 RESID 18 (K): H 8.207 8.207 8.622 -0.415 RESID 19 (G): N 108.061 108.061 107.109 0.952 RESID 19 (G): C 174.649 174.649 173.986 0.663 RESID 19 (G): CA 45.597 45.597 44.611 0.986 RESID 19 (G): H 8.099 8.099 8.218 -0.119 RESID 20 (N): N 121.012 121.012 119.779 1.233 RESID 20 (N): HA 4.905 4.905 5.044 -0.139 RESID 20 (N): C 174.827 174.827 174.834 -0.007 RESID 20 (N): CA 52.467 52.467 52.348 0.119 RESID 20 (N): CB 39.676 39.676 41.154 -1.478 RESID 20 (N): H 8.945 8.945 9.316 -0.371 RESID 21 (S): N 117.285 117.285 117.470 -0.185 RESID 21 (S): HA 5.000 5.000 4.756 0.244 RESID 21 (S): C 174.911 174.911 174.378 0.533 RESID 21 (S): CA 58.730 58.730 58.603 0.127 RESID 21 (S): CB 63.162 63.162 62.536 0.626 RESID 21 (S): H 8.740 8.740 8.688 0.052 RESID 22 (V): N 128.665 128.665 127.440 1.225 RESID 22 (V): HA 4.380 4.380 4.324 0.056 RESID 22 (V): C 176.276 176.276 175.559 0.717 RESID 22 (V): CA 62.953 62.953 62.057 0.896 RESID 22 (V): CB 35.582 35.582 33.360 2.222 RESID 22 (V): H 9.125 9.125 9.031 0.094 RESID 23 (S): N 127.457 127.457 122.070 5.387 RESID 23 (S): HA 5.878 5.878 5.323 0.555 RESID 23 (S): C 174.436 174.436 175.754 -1.318 RESID 23 (S): CA 57.101 57.101 57.037 0.064 RESID 23 (S): CB 66.078 66.078 65.013 1.066 RESID 23 (S): H 8.971 8.971 8.815 0.156 RESID 24 (L): N 126.734 126.734 124.048 2.686 RESID 24 (L): HA 3.467 3.467 3.886 -0.419 RESID 24 (L): C 179.852 179.852 177.452 2.400 RESID 24 (L): CA 58.203 58.203 57.034 1.169 RESID 24 (L): CB 41.978 41.978 41.931 0.047 RESID 24 (L): H 8.450 8.450 9.134 -0.684 RESID 25 (N): N 115.642 115.642 116.431 -0.789 RESID 25 (N): HA 4.242 4.242 4.489 -0.247 RESID 25 (N): C 176.246 176.246 176.368 -0.122 RESID 25 (N): CA 55.370 55.370 55.100 0.270 RESID 25 (N): CB 38.771 38.771 37.434 1.337 RESID 25 (N): H 8.505 8.505 8.548 -0.043 RESID 26 (D): N 119.722 119.722 120.180 -0.458 RESID 26 (D): HA 4.205 4.205 4.446 -0.241 RESID 26 (D): C 176.708 176.708 176.079 0.629 RESID 26 (D): CA 56.525 56.525 55.823 0.702 RESID 26 (D): CB 39.280 39.280 41.223 -1.943 RESID 26 (D): H 7.731 7.731 7.974 -0.243 RESID 27 (F): N 116.827 116.827 115.995 0.832 RESID 27 (F): HA 4.480 4.480 4.543 -0.063 RESID 27 (F): C 174.227 174.227 175.738 -1.511 RESID 27 (F): CA 57.071 57.071 57.235 -0.164 RESID 27 (F): CB 39.719 39.719 39.334 0.385 RESID 27 (F): H 7.390 7.390 7.366 0.024 RESID 28 (K): N 120.357 120.357 122.183 -1.826 RESID 28 (K): HA 4.387 4.387 4.252 0.135 RESID 28 (K): C 177.845 177.845 176.544 1.301 RESID 28 (K): CA 58.002 58.002 56.743 1.258 RESID 28 (K): CB 32.544 32.544 30.557 1.987 RESID 28 (K): H 6.883 6.883 7.260 -0.377 RESID 29 (G): N 112.653 112.653 108.030 4.623 RESID 29 (G): C 173.799 173.799 173.709 0.090 RESID 29 (G): CA 44.988 44.988 45.172 -0.184 RESID 29 (G): H 8.930 8.930 8.378 0.552 RESID 30 (K): N 120.516 120.516 118.180 2.336 RESID 30 (K): HA 4.635 4.635 4.685 -0.050 RESID 30 (K): C 176.505 176.505 174.317 2.188 RESID 30 (K): CA 55.180 55.180 54.806 0.374 RESID 30 (K): CB 34.857 34.857 36.172 -1.315 RESID 30 (K): H 8.098 8.098 7.402 0.696 RESID 31 (Y): N 117.383 117.383 120.778 -3.395 RESID 31 (Y): HA 4.654 4.654 4.510 0.144 RESID 31 (Y): C 175.551 175.551 175.079 0.472 RESID 31 (Y): CA 60.165 60.165 59.630 0.535 RESID 31 (Y): CB 41.193 41.193 39.687 1.506 RESID 31 (Y): H 8.263 8.263 8.950 -0.687 RESID 32 (V): N 120.900 120.900 126.099 -5.199 RESID 32 (V): HA 4.439 4.439 4.817 -0.378 RESID 32 (V): C 175.975 175.975 174.678 1.297 RESID 32 (V): CA 59.706 59.706 60.099 -0.393 RESID 32 (V): CB 35.507 35.507 32.676 2.831 RESID 32 (V): H 9.244 9.244 9.178 0.066 RESID 33 (L): N 130.058 130.058 130.970 -0.912 RESID 33 (L): HA 5.173 5.173 5.072 0.101 RESID 33 (L): C 174.693 174.693 175.024 -0.331 RESID 33 (L): CA 53.348 53.348 53.688 -0.340 RESID 33 (L): CB 44.321 44.321 43.748 0.573 RESID 33 (L): H 8.161 8.161 7.935 0.226 RESID 34 (V): N 129.232 129.232 129.012 0.220 RESID 34 (V): HA 4.982 4.982 4.736 0.246 RESID 34 (V): C 174.285 174.285 175.013 -0.728 RESID 34 (V): CA 61.506 61.506 61.293 0.213 RESID 34 (V): CB 32.378 32.378 32.968 -0.590 RESID 34 (V): H 9.296 9.296 9.098 0.198 RESID 35 (D): N 123.675 123.675 128.382 -4.707 RESID 35 (D): HA 5.349 5.349 4.984 0.365 RESID 35 (D): C 174.258 174.258 175.287 -1.029 RESID 35 (D): CA 51.054 51.054 54.345 -3.291 RESID 35 (D): CB 40.462 40.462 42.263 -1.801 RESID 35 (D): H 8.015 8.015 8.587 -0.572 RESID 36 (F): N 126.959 126.959 123.246 3.713 RESID 36 (F): HA 5.935 5.935 5.766 0.169 RESID 36 (F): C 175.432 175.432 175.332 0.100 RESID 36 (F): CA 58.095 58.095 57.128 0.967 RESID 36 (F): CB 40.030 40.030 41.706 -1.676 RESID 36 (F): H 9.171 9.171 8.711 0.460 RESID 37 (W): N 120.839 120.839 122.760 -1.921 RESID 37 (W): HA 5.757 5.757 5.344 0.413 RESID 37 (W): C 172.412 172.412 173.387 -0.975 RESID 37 (W): CA 55.909 55.909 56.130 -0.221 RESID 37 (W): CB 32.680 32.680 32.700 -0.020 RESID 37 (W): H 9.280 9.280 9.009 0.271 RESID 38 (F): N 109.215 109.215 113.063 -3.848 RESID 38 (F): HA 3.933 3.933 4.346 -0.413 RESID 38 (F): C 176.141 176.141 174.235 1.906 RESID 38 (F): CA 57.011 57.011 56.957 0.054 RESID 38 (F): CB 39.619 39.619 40.164 -0.545 RESID 38 (F): H 7.062 7.062 7.900 -0.838 RESID 39 (A): N 125.193 125.193 121.979 3.214 RESID 39 (A): HA 4.065 4.065 4.188 -0.123 RESID 39 (A): C 179.349 179.349 178.747 0.602 RESID 39 (A): CA 56.064 56.064 54.518 1.546 RESID 39 (A): CB 19.897 19.897 18.788 1.109 RESID 39 (A): H 10.355 10.355 9.507 0.848 RESID 40 (G): N 103.437 103.437 107.063 -3.626 RESID 40 (G): C 172.732 172.732 173.863 -1.131 RESID 40 (G): CA 44.936 44.936 46.009 -1.073 RESID 40 (G): H 8.583 8.583 8.633 -0.050 RESID 41 (C): N 124.859 124.859 119.286 5.573 RESID 41 (C): HA 4.404 4.404 4.287 0.117 RESID 41 (C): C 176.620 176.620 175.543 1.077 RESID 41 (C): CA 58.375 58.375 58.874 -0.499 RESID 41 (C): CB 28.376 28.376 27.137 1.239 RESID 41 (C): H 6.946 6.946 6.588 0.358 RESID 42 (S): HA 4.040 4.040 4.304 -0.264 RESID 42 (S): CA 61.552 61.552 59.996 1.556 RESID 42 (S): CB 62.675 62.675 62.779 -0.104 RESID 43 (W): N 129.748 129.748 122.498 7.250 RESID 43 (W): HA 4.549 4.549 4.696 -0.146 RESID 43 (W): C 180.400 180.400 178.071 2.329 RESID 43 (W): CA 60.249 60.249 59.404 0.845 RESID 43 (W): CB 29.592 29.592 29.938 -0.346 RESID 44 (C): N 124.462 124.462 118.665 5.797 RESID 44 (C): HA 4.251 4.251 4.057 0.194 RESID 44 (C): C 178.643 178.643 176.462 2.181 RESID 44 (C): CA 64.849 64.849 63.551 1.298 RESID 44 (C): CB 29.422 29.422 26.889 2.533 RESID 44 (C): H 9.591 9.591 7.944 1.647 RESID 45 (R): N 117.248 117.248 116.449 0.799 RESID 45 (R): HA 4.176 4.176 4.454 -0.278 RESID 45 (R): C 180.302 180.302 177.227 3.075 RESID 45 (R): CA 56.943 56.943 57.199 -0.256 RESID 45 (R): CB 27.631 27.631 29.419 -1.788 RESID 45 (R): H 7.955 7.955 7.870 0.085 RESID 46 (K): N 120.318 120.318 117.639 2.679 RESID 46 (K): HA 4.272 4.272 4.100 0.172 RESID 46 (K): C 177.755 177.755 177.939 -0.184 RESID 46 (K): CA 58.769 58.769 57.540 1.229 RESID 46 (K): CB 33.157 33.157 32.124 1.033 RESID 46 (K): H 8.129 8.129 7.585 0.544 RESID 47 (E): N 114.278 114.278 117.351 -3.073 RESID 47 (E): HA 4.891 4.891 4.342 0.549 RESID 47 (E): C 178.701 178.701 178.144 0.557 RESID 47 (E): CA 56.554 56.554 57.739 -1.185 RESID 47 (E): CB 29.766 29.766 29.252 0.514 RESID 47 (E): H 7.386 7.386 7.392 -0.006 RESID 48 (T): N 115.665 115.665 117.731 -2.066 RESID 48 (T): HA 4.048 4.048 4.089 -0.041 RESID 48 (T): C 172.392 172.392 173.973 -1.581 RESID 48 (T): CA 69.426 69.426 68.595 0.831 RESID 48 (T): CB 66.906 66.906 67.003 -0.097 RESID 48 (T): H 7.810 7.810 7.518 0.292 RESID 49 (P): HA 4.289 4.289 4.096 0.193 RESID 49 (P): C 179.828 179.828 178.576 1.252 RESID 49 (P): CA 66.599 66.599 66.450 0.149 RESID 49 (P): CB 31.034 31.034 31.009 0.025 RESID 50 (Y): N 116.950 116.950 116.374 0.576 RESID 50 (Y): HA 4.138 4.138 4.279 -0.141 RESID 50 (Y): C 179.488 179.488 178.503 0.985 RESID 50 (Y): CA 61.135 61.135 61.295 -0.160 RESID 50 (Y): CB 38.301 38.301 37.854 0.447 RESID 50 (Y): H 7.071 7.071 7.351 -0.280 RESID 51 (L): N 123.989 123.989 120.779 3.210 RESID 51 (L): HA 3.670 3.670 3.808 -0.138 RESID 51 (L): C 178.072 178.072 178.761 -0.689 RESID 51 (L): CA 58.676 58.676 58.072 0.604 RESID 51 (L): CB 42.617 42.617 41.544 1.073 RESID 51 (L): H 8.243 8.243 8.400 -0.157 RESID 52 (L): N 119.857 119.857 119.891 -0.034 RESID 52 (L): HA 4.327 4.327 4.026 0.301 RESID 52 (L): C 178.704 178.704 178.335 0.369 RESID 52 (L): CA 58.575 58.575 58.312 0.263 RESID 52 (L): CB 42.738 42.738 41.701 1.037 RESID 52 (L): H 9.085 9.085 8.701 0.384 RESID 53 (K): N 118.658 118.658 119.076 -0.418 RESID 53 (K): HA 4.109 4.109 4.048 0.061 RESID 53 (K): C 179.786 179.786 179.028 0.758 RESID 53 (K): CA 59.721 59.721 59.267 0.453 RESID 53 (K): CB 33.159 33.159 31.819 1.340 RESID 53 (K): H 7.807 7.807 7.994 -0.187 RESID 54 (T): N 116.869 116.869 116.992 -0.123 RESID 54 (T): HA 3.965 3.965 4.410 -0.445 RESID 54 (T): C 175.328 175.328 176.315 -0.987 RESID 54 (T): CA 67.683 67.683 67.893 -0.210 RESID 54 (T): CB 68.452 68.452 68.647 -0.195 RESID 54 (T): H 7.771 7.771 8.256 -0.485 RESID 55 (Y): N 122.202 122.202 121.945 0.257 RESID 55 (Y): HA 4.272 4.272 4.185 0.087 RESID 55 (Y): C 176.809 176.809 177.463 -0.654 RESID 55 (Y): CA 62.737 62.737 61.835 0.902 RESID 55 (Y): CB 39.280 39.280 38.355 0.925 RESID 55 (Y): H 9.145 9.145 8.659 0.486 RESID 56 (N): N 113.858 113.858 117.085 -3.227 RESID 56 (N): HA 4.263 4.263 4.385 -0.122 RESID 56 (N): C 177.427 177.427 176.566 0.861 RESID 56 (N): CA 55.930 55.930 55.256 0.674 RESID 56 (N): CB 37.954 37.954 38.669 -0.716 RESID 56 (N): H 8.850 8.850 8.186 0.664 RESID 57 (A): N 118.829 118.829 120.127 -1.298 RESID 57 (A): HA 4.064 4.064 4.273 -0.209 RESID 57 (A): C 180.445 180.445 178.699 1.746 RESID 57 (A): CA 54.351 54.351 53.974 0.377 RESID 57 (A): CB 19.194 19.194 19.205 -0.011 RESID 57 (A): H 7.436 7.436 7.979 -0.543 RESID 58 (F): N 112.082 112.082 115.061 -2.979 RESID 58 (F): HA 4.921 4.921 4.464 0.457 RESID 58 (F): C 176.999 176.999 174.943 2.056 RESID 58 (F): CA 58.067 58.067 57.975 0.092 RESID 58 (F): CB 40.490 40.490 39.926 0.564 RESID 58 (F): H 7.480 7.480 8.223 -0.743 RESID 59 (K): N 120.666 120.666 119.460 1.206 RESID 59 (K): HA 4.803 4.803 4.505 0.298 RESID 59 (K): C 177.157 177.157 177.692 -0.535 RESID 59 (K): CA 59.081 59.081 57.176 1.905 RESID 59 (K): CB 30.568 30.568 32.890 -2.322 RESID 59 (K): H 8.411 8.411 7.204 1.207 RESID 60 (D): N 118.908 118.908 118.206 0.702 RESID 60 (D): HA 5.125 5.125 4.337 0.788 RESID 60 (D): C 176.889 176.889 176.597 0.292 RESID 60 (D): CA 54.649 54.649 57.230 -2.581 RESID 60 (D): CB 40.712 40.712 39.671 1.041 RESID 60 (D): H 8.574 8.574 8.996 -0.422 RESID 61 (K): N 121.021 121.021 119.412 1.609 RESID 61 (K): HA 4.714 4.714 4.186 0.528 RESID 61 (K): C 175.968 175.968 177.921 -1.953 RESID 61 (K): CA 55.137 55.137 57.256 -2.119 RESID 61 (K): CB 33.078 33.078 33.106 -0.028 RESID 61 (K): H 8.278 8.278 8.097 0.181 RESID 62 (G): C 173.837 173.837 172.741 1.096 RESID 62 (G): CA 47.050 47.050 44.724 2.326 RESID 63 (F): N 120.476 120.476 121.058 -0.582 RESID 63 (F): HA 6.033 6.033 5.935 0.098 RESID 63 (F): C 173.613 173.613 173.287 0.326 RESID 63 (F): CA 55.850 55.850 56.400 -0.550 RESID 63 (F): CB 42.675 42.675 43.188 -0.513 RESID 63 (F): H 7.413 7.413 7.827 -0.414 RESID 64 (T): N 119.903 119.903 119.946 -0.043 RESID 64 (T): HA 4.097 4.097 4.800 -0.703 RESID 64 (T): C 170.397 170.397 172.165 -1.768 RESID 64 (T): CA 60.261 60.261 61.501 -1.240 RESID 64 (T): CB 69.507 69.507 72.936 -3.429 RESID 64 (T): H 7.665 7.665 8.582 -0.917 RESID 65 (I): N 117.277 117.277 123.624 -6.347 RESID 65 (I): HA 4.476 4.476 4.549 -0.073 RESID 65 (I): C 173.056 173.056 175.097 -2.041 RESID 65 (I): CA 59.708 59.708 60.527 -0.819 RESID 65 (I): CB 39.845 39.845 39.529 0.317 RESID 65 (I): H 7.321 7.321 8.840 -1.519 RESID 66 (Y): N 131.968 131.968 129.251 2.717 RESID 66 (Y): HA 5.247 5.247 4.843 0.404 RESID 66 (Y): C 174.074 174.074 175.229 -1.155 RESID 66 (Y): CA 54.965 54.965 55.881 -0.916 RESID 66 (Y): CB 41.117 41.117 39.904 1.213 RESID 66 (Y): H 9.038 9.038 9.357 -0.319 RESID 67 (G): N 114.364 114.364 116.072 -1.708 RESID 67 (G): C 172.461 172.461 172.677 -0.216 RESID 67 (G): CA 45.000 45.000 44.967 0.033 RESID 67 (G): H 9.188 9.188 9.314 -0.126 RESID 68 (V): N 126.938 126.938 127.970 -1.032 RESID 68 (V): HA 4.136 4.136 4.411 -0.275 RESID 68 (V): C 173.822 173.822 174.383 -0.561 RESID 68 (V): CA 61.498 61.498 61.601 -0.103 RESID 68 (V): CB 33.558 33.558 32.336 1.222 RESID 68 (V): H 9.309 9.309 8.450 0.859 RESID 69 (S): N 118.813 118.813 121.147 -2.334 RESID 69 (S): HA 5.527 5.527 5.184 0.343 RESID 69 (S): C 175.753 175.753 172.345 3.408 RESID 69 (S): CA 54.407 54.407 55.904 -1.497 RESID 69 (S): CB 63.630 63.630 65.756 -2.126 RESID 69 (S): H 8.124 8.124 8.676 -0.552 RESID 70 (T): N 113.861 113.861 118.962 -5.101 RESID 70 (T): HA 4.381 4.381 4.349 0.032 RESID 70 (T): C 175.001 175.001 172.790 2.211 RESID 70 (T): CA 60.259 60.259 60.151 0.108 RESID 70 (T): CB 67.291 67.291 68.962 -1.671 RESID 70 (T): H 7.656 7.656 7.860 -0.204 RESID 71 (D): N 125.133 125.133 121.485 3.648 RESID 71 (D): HA 4.070 4.070 4.364 -0.294 RESID 71 (D): C 175.685 175.685 177.690 -2.005 RESID 71 (D): CA 57.612 57.612 54.660 2.953 RESID 71 (D): CB 42.369 42.369 42.201 0.168 RESID 71 (D): H 8.931 8.931 7.350 1.581 RESID 72 (R): N 118.814 118.814 119.076 -0.262 RESID 72 (R): HA 4.195 4.195 4.026 0.169 RESID 72 (R): C 177.300 177.300 177.023 0.277 RESID 72 (R): CA 56.809 56.809 58.790 -1.981 RESID 72 (R): CB 31.111 31.111 30.509 0.602 RESID 72 (R): H 8.057 8.057 8.589 -0.532 RESID 73 (R): N 118.174 118.174 115.720 2.454 RESID 73 (R): HA 4.754 4.754 4.526 0.228 RESID 73 (R): C 176.503 176.503 176.154 0.349 RESID 73 (R): CA 54.536 54.536 54.532 0.004 RESID 73 (R): CB 31.028 31.028 32.981 -1.953 RESID 73 (R): H 8.639 8.639 7.635 1.004 RESID 74 (E): N 127.609 127.609 122.719 4.890 RESID 74 (E): HA 4.079 4.079 4.222 -0.143 RESID 74 (E): C 178.107 178.107 177.942 0.165 RESID 74 (E): CA 59.785 59.785 60.193 -0.408 RESID 74 (E): CB 30.098 30.098 29.726 0.372 RESID 74 (E): H 9.129 9.129 8.891 0.238 RESID 75 (E): N 117.874 117.874 119.503 -1.629 RESID 75 (E): HA 4.100 4.100 4.113 -0.013 RESID 75 (E): C 178.993 178.993 178.727 0.266 RESID 75 (E): CA 60.127 60.127 59.994 0.133 RESID 75 (E): CB 29.291 29.291 28.976 0.315 RESID 75 (E): H 9.745 9.745 8.869 0.876 RESID 76 (D): N 119.182 119.182 118.815 0.367 RESID 76 (D): HA 4.366 4.366 4.520 -0.154 RESID 76 (D): C 178.107 178.107 177.940 0.167 RESID 76 (D): CA 56.973 56.973 57.695 -0.722 RESID 76 (D): CB 40.520 40.520 40.588 -0.068 RESID 76 (D): H 7.004 7.004 8.631 -1.627 RESID 77 (W): N 123.008 123.008 123.618 -0.610 RESID 77 (W): HA 4.149 4.149 4.206 -0.057 RESID 77 (W): C 176.236 176.236 177.628 -1.392 RESID 77 (W): CA 60.483 60.483 60.988 -0.505 RESID 77 (W): CB 28.535 28.535 29.137 -0.602 RESID 77 (W): H 7.112 7.112 8.128 -1.016 RESID 78 (K): N 115.727 115.727 118.467 -2.740 RESID 78 (K): HA 3.245 3.245 3.444 -0.199 RESID 78 (K): C 179.426 179.426 178.808 0.618 RESID 78 (K): CA 60.432 60.432 59.260 1.172 RESID 78 (K): CB 32.745 32.745 31.746 0.999 RESID 78 (K): H 8.431 8.431 8.432 -0.001 RESID 79 (K): N 118.321 118.321 119.885 -1.564 RESID 79 (K): HA 4.020 4.020 3.979 0.041 RESID 79 (K): C 178.239 178.239 178.490 -0.251 RESID 79 (K): CA 59.067 59.067 59.407 -0.340 RESID 79 (K): CB 32.463 32.463 32.461 0.002 RESID 79 (K): H 7.690 7.690 7.758 -0.068 RESID 80 (A): N 120.679 120.679 121.787 -1.108 RESID 80 (A): HA 4.155 4.155 4.301 -0.146 RESID 80 (A): C 178.811 178.811 179.752 -0.941 RESID 80 (A): CA 55.087 55.087 55.163 -0.076 RESID 80 (A): CB 18.758 18.758 18.538 0.220 RESID 80 (A): H 7.560 7.560 8.096 -0.536 RESID 81 (I): N 118.019 118.019 118.933 -0.914 RESID 81 (I): HA 3.402 3.402 3.644 -0.242 RESID 81 (I): C 178.113 178.113 178.308 -0.195 RESID 81 (I): CA 64.520 64.520 64.321 0.199 RESID 81 (I): CB 38.204 38.204 37.654 0.550 RESID 81 (I): H 7.514 7.514 7.907 -0.393 RESID 82 (E): N 117.252 117.252 120.655 -3.403 RESID 82 (E): HA 4.094 4.094 3.872 0.222 RESID 82 (E): C 179.558 179.558 178.558 1.000 RESID 82 (E): CA 58.580 58.580 59.153 -0.573 RESID 82 (E): CB 29.383 29.383 29.035 0.347 RESID 82 (E): H 7.401 7.401 8.017 -0.616 RESID 83 (E): N 119.340 119.340 118.820 0.520 RESID 83 (E): HA 3.898 3.898 3.994 -0.096 RESID 83 (E): C 178.740 178.740 179.302 -0.562 RESID 83 (E): CA 58.999 58.999 59.018 -0.019 RESID 83 (E): CB 29.920 29.920 29.695 0.225 RESID 83 (E): H 8.191 8.191 8.150 0.041 RESID 84 (D): N 118.449 118.449 116.264 2.185 RESID 84 (D): HA 4.274 4.274 4.471 -0.197 RESID 84 (D): C 175.597 175.597 176.219 -0.622 RESID 84 (D): CA 55.047 55.047 54.930 0.117 RESID 84 (D): CB 39.896 39.896 41.112 -1.216 RESID 84 (D): H 8.252 8.252 8.109 0.143 RESID 85 (K): N 116.410 116.410 115.589 0.821 RESID 85 (K): HA 3.173 3.173 3.409 -0.236 RESID 85 (K): C 176.856 176.856 175.087 1.769 RESID 85 (K): CA 55.973 55.973 56.541 -0.568 RESID 85 (K): CB 28.868 28.868 29.040 -0.172 RESID 85 (K): H 7.890 7.890 7.923 -0.033 RESID 86 (S): N 112.295 112.295 114.012 -1.717 RESID 86 (S): HA 3.139 3.139 3.933 -0.794 RESID 86 (S): C 175.805 175.805 173.133 2.672 RESID 86 (S): CA 53.637 53.637 57.228 -3.591 RESID 86 (S): CB 60.736 60.736 61.598 -0.862 RESID 86 (S): H 7.327 7.327 7.265 0.062 RESID 87 (Y): N 120.962 120.962 126.424 -5.462 RESID 87 (Y): HA 4.305 4.305 4.259 0.046 RESID 87 (Y): C 177.064 177.064 174.477 2.587 RESID 87 (Y): CA 57.223 57.223 57.520 -0.297 RESID 87 (Y): CB 36.353 36.353 37.042 -0.689 RESID 87 (Y): H 6.933 6.933 7.714 -0.781 RESID 88 (W): N 118.597 118.597 120.774 -2.177 RESID 88 (W): HA 4.851 4.851 4.658 0.193 RESID 88 (W): C 175.456 175.456 174.300 1.156 RESID 88 (W): CA 56.236 56.236 55.080 1.156 RESID 88 (W): CB 25.727 25.727 29.074 -3.347 RESID 88 (W): H 6.552 6.552 7.115 -0.563 RESID 89 (N): N 118.067 118.067 120.887 -2.820 RESID 89 (N): HA 5.049 5.049 4.717 0.332 RESID 89 (N): C 173.773 173.773 174.813 -1.040 RESID 89 (N): CA 55.456 55.456 54.130 1.325 RESID 89 (N): CB 39.197 39.197 38.316 0.881 RESID 89 (N): H 7.864 7.864 8.797 -0.933 RESID 90 (Q): N 125.392 125.392 122.235 3.157 RESID 90 (Q): HA 5.497 5.497 5.100 0.397 RESID 90 (Q): C 176.491 176.491 175.562 0.929 RESID 90 (Q): CA 55.460 55.460 54.867 0.593 RESID 90 (Q): CB 31.227 31.227 31.018 0.209 RESID 90 (Q): H 7.904 7.904 8.133 -0.229 RESID 91 (V): N 114.434 114.434 116.809 -2.375 RESID 91 (V): HA 5.480 5.480 4.973 0.507 RESID 91 (V): C 174.248 174.248 173.072 1.176 RESID 91 (V): CA 59.006 59.006 59.387 -0.381 RESID 91 (V): CB 36.638 36.638 34.930 1.708 RESID 91 (V): H 9.585 9.585 9.185 0.400 RESID 92 (L): N 126.910 126.910 125.812 1.098 RESID 92 (L): HA 4.069 4.069 4.320 -0.251 RESID 92 (L): C 177.696 177.696 175.358 2.338 RESID 92 (L): CA 52.844 52.844 52.260 0.584 RESID 92 (L): CB 42.947 42.947 43.185 -0.238 RESID 92 (L): H 8.941 8.941 8.334 0.607 RESID 93 (L): N 125.673 125.673 127.512 -1.839 RESID 93 (L): HA 4.400 4.400 4.320 0.080 RESID 93 (L): C 177.291 177.291 176.827 0.464 RESID 93 (L): CA 54.951 54.951 54.914 0.037 RESID 93 (L): CB 43.179 43.179 42.094 1.085 RESID 93 (L): H 8.038 8.038 8.494 -0.456 RESID 94 (Q): N 122.206 122.206 121.788 0.418 RESID 94 (Q): HA 4.237 4.237 4.164 0.073 RESID 94 (Q): C 178.246 178.246 176.576 1.670 RESID 94 (Q): CA 55.775 55.775 56.115 -0.340 RESID 94 (Q): CB 29.255 29.255 29.511 -0.256 RESID 94 (Q): H 9.298 9.298 8.415 0.883 RESID 95 (K): N 122.668 122.668 122.104 0.564 RESID 95 (K): HA 3.966 3.966 4.039 -0.073 RESID 95 (K): C 178.787 178.787 177.048 1.739 RESID 95 (K): CA 60.072 60.072 58.413 1.659 RESID 95 (K): CB 32.465 32.465 31.858 0.607 RESID 95 (K): H 8.645 8.645 8.795 -0.150 RESID 96 (D): N 116.775 116.775 117.118 -0.343 RESID 96 (D): HA 4.580 4.580 4.568 0.012 RESID 96 (D): C 176.220 176.220 177.413 -1.193 RESID 96 (D): CA 56.346 56.346 56.531 -0.185 RESID 96 (D): CB 40.557 40.557 40.429 0.128 RESID 96 (D): H 8.606 8.606 8.239 0.367 RESID 97 (D): N 118.213 118.213 120.663 -2.450 RESID 97 (D): HA 4.927 4.927 4.452 0.475 RESID 97 (D): C 176.954 176.954 178.340 -1.386 RESID 97 (D): CA 55.359 55.359 56.815 -1.456 RESID 97 (D): CB 42.324 42.324 41.035 1.289 RESID 97 (D): H 7.988 7.988 7.401 0.587 RESID 98 (V): N 118.907 118.907 119.223 -0.316 RESID 98 (V): HA 3.416 3.416 3.619 -0.203 RESID 98 (V): C 176.470 176.470 177.833 -1.363 RESID 98 (V): CA 67.778 67.778 66.274 1.504 RESID 98 (V): CB 32.391 32.391 31.161 1.230 RESID 98 (V): H 7.098 7.098 8.152 -1.054 RESID 99 (K): N 117.909 117.909 119.916 -2.007 RESID 99 (K): HA 3.943 3.943 3.920 0.023 RESID 99 (K): C 178.762 178.762 178.587 0.175 RESID 99 (K): CA 60.145 60.145 60.036 0.109 RESID 99 (K): CB 32.012 32.012 31.946 0.066 RESID 99 (K): H 8.304 8.304 7.531 0.773 RESID 100 (D): N 117.843 117.843 119.189 -1.346 RESID 100 (D): HA 4.478 4.478 4.471 0.007 RESID 100 (D): C 179.694 179.694 178.625 1.069 RESID 100 (D): CA 57.526 57.526 57.353 0.173 RESID 100 (D): CB 40.828 40.828 40.335 0.493 RESID 100 (D): H 8.024 8.024 7.753 0.271 RESID 101 (V): N 122.202 122.202 120.426 1.776 RESID 101 (V): HA 3.995 3.995 3.830 0.165 RESID 101 (V): C 178.533 178.533 178.025 0.508 RESID 101 (V): CA 67.002 67.002 66.532 0.470 RESID 101 (V): CB 32.037 32.037 31.488 0.549 RESID 101 (V): H 8.205 8.205 7.625 0.580 RESID 102 (L): N 118.798 118.798 120.082 -1.284 RESID 102 (L): HA 3.780 3.780 3.670 0.110 RESID 102 (L): C 180.254 180.254 179.275 0.979 RESID 102 (L): CA 58.941 58.941 58.348 0.593 RESID 102 (L): CB 40.439 40.439 41.311 -0.872 RESID 102 (L): H 8.422 8.422 8.087 0.335 RESID 103 (E): N 116.915 116.915 119.033 -2.118 RESID 103 (E): HA 4.135 4.135 4.031 0.104 RESID 103 (E): C 180.910 180.910 179.686 1.224 RESID 103 (E): CA 59.403 59.403 58.848 0.555 RESID 103 (E): CB 29.731 29.731 28.993 0.738 RESID 103 (E): H 8.262 8.262 7.757 0.505 RESID 104 (S): N 117.866 117.866 116.172 1.694 RESID 104 (S): HA 4.216 4.216 4.161 0.055 RESID 104 (S): C 175.455 175.455 176.775 -1.320 RESID 104 (S): CA 62.019 62.019 60.830 1.189 RESID 104 (S): CB 62.891 62.891 62.920 -0.029 RESID 104 (S): H 8.544 8.544 8.253 0.291 RESID 105 (Y): N 117.278 117.278 119.802 -2.524 RESID 105 (Y): HA 4.272 4.272 4.434 -0.162 RESID 105 (Y): C 174.750 174.750 174.933 -0.183 RESID 105 (Y): CA 59.859 59.859 58.725 1.134 RESID 105 (Y): CB 39.711 39.711 37.496 2.215 RESID 105 (Y): H 7.691 7.691 7.790 -0.099 RESID 106 (C): N 116.897 116.897 115.089 1.808 RESID 106 (C): HA 3.895 3.895 4.143 -0.248 RESID 106 (C): C 174.056 174.056 173.471 0.585 RESID 106 (C): CA 59.610 59.610 60.156 -0.545 RESID 106 (C): CB 25.032 25.032 24.648 0.383 RESID 106 (C): H 7.862 7.862 8.423 -0.561 RESID 107 (I): N 118.885 118.885 121.062 -2.177 RESID 107 (I): HA 3.339 3.339 3.803 -0.464 RESID 107 (I): C 176.793 176.793 175.177 1.616 RESID 107 (I): CA 62.745 62.745 60.321 2.424 RESID 107 (I): CB 38.079 38.079 38.348 -0.269 RESID 107 (I): H 7.707 7.707 7.701 0.006 RESID 108 (V): N 123.983 123.983 120.763 3.220 RESID 108 (V): HA 4.274 4.274 4.389 -0.115 RESID 108 (V): C 175.476 175.476 175.403 0.073 RESID 108 (V): CA 61.624 61.624 61.221 0.403 RESID 108 (V): CB 33.008 33.008 31.799 1.208 RESID 108 (V): H 8.656 8.656 8.502 0.154 RESID 109 (G): N 110.120 110.120 108.413 1.707 RESID 109 (G): C 169.982 169.982 172.444 -2.462 RESID 109 (G): CA 44.603 44.603 45.250 -0.647 RESID 109 (G): H 7.500 7.500 7.451 0.049 RESID 110 (F): N 115.276 115.276 119.296 -4.020 RESID 110 (F): HA 4.774 4.774 5.126 -0.352 RESID 110 (F): C 174.361 174.361 173.997 0.364 RESID 110 (F): CA 55.687 55.687 56.212 -0.525 RESID 110 (F): CB 41.951 41.951 41.219 0.732 RESID 110 (F): H 8.203 8.203 8.404 -0.201 RESID 111 (P): HA 5.359 5.359 5.058 0.301 RESID 111 (P): C 175.691 175.691 175.459 0.232 RESID 111 (P): CA 63.157 63.157 62.600 0.557 RESID 111 (P): CB 35.304 35.304 33.610 1.694 RESID 112 (H): N 123.708 123.708 117.989 5.719 RESID 112 (H): HA 4.963 4.963 4.932 0.031 RESID 112 (H): C 173.649 173.649 173.623 0.026 RESID 112 (H): CA 57.074 57.074 56.092 0.982 RESID 112 (H): CB 32.197 32.197 33.423 -1.226 RESID 112 (H): H 8.952 8.952 8.526 0.426 RESID 113 (I): N 128.596 128.596 125.492 3.104 RESID 113 (I): HA 5.697 5.697 4.832 0.865 RESID 113 (I): C 176.130 176.130 174.969 1.161 RESID 113 (I): CA 60.995 60.995 60.659 0.336 RESID 113 (I): CB 38.055 38.055 39.123 -1.068 RESID 113 (I): H 8.808 8.808 8.795 0.013 RESID 114 (I): N 119.668 119.668 122.875 -3.207 RESID 114 (I): HA 4.973 4.973 4.914 0.059 RESID 114 (I): C 173.186 173.186 173.647 -0.461 RESID 114 (I): CA 58.730 58.730 58.895 -0.165 RESID 114 (I): CB 42.540 42.540 42.194 0.346 RESID 114 (I): H 8.721 8.721 8.956 -0.234 RESID 115 (L): N 122.770 122.770 124.862 -2.092 RESID 115 (L): HA 5.275 5.275 5.099 0.176 RESID 115 (L): C 173.601 173.601 174.608 -1.007 RESID 115 (L): CA 53.782 53.782 53.717 0.065 RESID 115 (L): CB 46.134 46.134 45.139 0.995 RESID 115 (L): H 8.665 8.665 9.070 -0.405 RESID 116 (V): N 130.411 130.411 127.754 2.657 RESID 116 (V): HA 4.858 4.858 5.219 -0.361 RESID 116 (V): C 174.565 174.565 175.616 -1.051 RESID 116 (V): CA 60.804 60.804 59.639 1.165 RESID 116 (V): CB 33.915 33.915 34.490 -0.575 RESID 116 (V): H 9.472 9.472 9.384 0.088 RESID 117 (D): N 127.896 127.896 128.291 -0.395 RESID 117 (D): HA 4.392 4.392 4.016 0.376 RESID 117 (D): C 176.567 176.567 175.711 0.856 RESID 117 (D): CA 52.600 52.600 53.654 -1.054 RESID 117 (D): CB 40.584 40.584 39.859 0.725 RESID 117 (D): H 9.429 9.429 8.612 0.817 RESID 118 (P): HA 4.194 4.194 4.312 -0.118 RESID 118 (P): C 177.534 177.534 176.903 0.631 RESID 118 (P): CA 65.165 65.165 64.989 0.176 RESID 118 (P): CB 32.813 32.813 32.058 0.755 RESID 119 (E): N 114.015 114.015 114.235 -0.220 RESID 119 (E): HA 4.339 4.339 4.073 0.266 RESID 119 (E): C 176.722 176.722 176.634 0.088 RESID 119 (E): CA 55.639 55.639 57.493 -1.854 RESID 119 (E): CB 30.577 30.577 29.765 0.812 RESID 119 (E): H 7.733 7.733 8.260 -0.527 RESID 120 (G): N 108.218 108.218 106.116 2.102 RESID 120 (G): C 174.110 174.110 172.748 1.362 RESID 120 (G): CA 45.396 45.396 44.711 0.685 RESID 120 (G): H 8.588 8.588 7.910 0.678 RESID 121 (K): N 121.778 121.778 119.475 2.303 RESID 121 (K): HA 4.859 4.859 5.078 -0.219 RESID 121 (K): C 176.458 176.458 175.416 1.042 RESID 121 (K): CA 54.962 54.962 54.516 0.446 RESID 121 (K): CB 33.452 33.452 35.874 -2.422 RESID 121 (K): H 8.600 8.600 7.575 1.025 RESID 122 (I): N 122.058 122.058 123.978 -1.920 RESID 122 (I): HA 4.272 4.272 4.526 -0.254 RESID 122 (I): C 177.084 177.084 176.413 0.671 RESID 122 (I): CA 62.819 62.819 61.869 0.950 RESID 122 (I): CB 38.648 38.648 37.166 1.482 RESID 122 (I): H 9.006 9.006 9.101 -0.095 RESID 123 (V): N 120.561 120.561 128.302 -7.741 RESID 123 (V): HA 4.755 4.755 4.181 0.574 RESID 123 (V): C 175.584 175.584 174.737 0.847 RESID 123 (V): CA 61.151 61.151 62.865 -1.714 RESID 123 (V): CB 33.401 33.401 33.140 0.261 RESID 123 (V): H 9.054 9.054 8.344 0.710 RESID 124 (A): N 121.102 121.102 120.605 0.497 RESID 124 (A): HA 4.657 4.657 4.980 -0.323 RESID 124 (A): C 174.832 174.832 174.614 0.218 RESID 124 (A): CA 52.460 52.460 51.461 0.999 RESID 124 (A): CB 22.830 22.830 21.470 1.360 RESID 124 (A): H 7.793 7.793 7.510 0.283 RESID 125 (K): N 117.637 117.637 118.554 -0.917 RESID 125 (K): HA 5.033 5.033 4.979 0.054 RESID 125 (K): C 173.417 173.417 175.669 -2.252 RESID 125 (K): CA 55.141 55.141 55.514 -0.373 RESID 125 (K): CB 36.651 36.651 35.226 1.425 RESID 125 (K): H 8.872 8.872 8.306 0.566 RESID 126 (E): N 115.236 115.236 114.979 0.257 RESID 126 (E): HA 3.998 3.998 3.999 -0.001 RESID 126 (E): C 175.998 175.998 175.918 0.080 RESID 126 (E): CA 56.962 56.962 57.688 -0.726 RESID 126 (E): CB 26.435 26.435 27.040 -0.605 RESID 126 (E): H 7.941 7.941 8.453 -0.512 RESID 127 (L): N 118.584 118.584 118.588 -0.004 RESID 127 (L): HA 4.382 4.382 4.321 0.061 RESID 127 (L): C 176.766 176.766 176.552 0.214 RESID 127 (L): CA 54.609 54.609 54.594 0.015 RESID 127 (L): CB 43.963 43.963 42.918 1.045 RESID 127 (L): H 7.300 7.300 7.764 -0.464 RESID 128 (R): N 118.625 118.625 119.347 -0.722 RESID 128 (R): HA 4.475 4.475 5.017 -0.542 RESID 128 (R): C 177.113 177.113 178.210 -1.097 RESID 128 (R): CA 53.390 53.390 54.175 -0.785 RESID 128 (R): CB 34.612 34.612 31.801 2.811 RESID 128 (R): H 7.929 7.929 7.992 -0.063 RESID 129 (G): N 114.010 114.010 109.618 4.392 RESID 129 (G): C 175.931 175.931 175.182 0.749 RESID 129 (G): CA 45.461 45.461 47.448 -1.987 RESID 129 (G): H 10.649 10.649 9.017 1.632 RESID 130 (D): N 123.975 123.975 119.542 4.433 RESID 130 (D): HA 4.532 4.532 3.750 0.782 RESID 130 (D): C 177.507 177.507 177.793 -0.286 RESID 130 (D): CA 57.372 57.372 57.965 -0.593 RESID 130 (D): CB 40.903 40.903 40.282 0.621 RESID 130 (D): H 8.540 8.540 8.180 0.360 RESID 131 (D): N 116.806 116.806 119.114 -2.308 RESID 131 (D): HA 4.570 4.570 4.435 0.135 RESID 131 (D): C 179.038 179.038 178.132 0.906 RESID 131 (D): CA 56.983 56.983 56.801 0.182 RESID 131 (D): CB 40.934 40.934 40.654 0.280 RESID 131 (D): H 7.907 7.907 8.036 -0.129 RESID 132 (L): N 123.869 123.869 118.674 5.195 RESID 132 (L): HA 3.791 3.791 4.040 -0.249 RESID 132 (L): C 176.343 176.343 178.462 -2.119 RESID 132 (L): CA 59.784 59.784 58.512 1.272 RESID 132 (L): CB 41.768 41.768 40.733 1.035 RESID 132 (L): H 7.542 7.542 8.616 -1.074 RESID 133 (Y): N 120.042 120.042 120.986 -0.944 RESID 133 (Y): HA 3.996 3.996 4.007 -0.011 RESID 133 (Y): C 177.426 177.426 177.286 0.140 RESID 133 (Y): CA 62.133 62.133 62.165 -0.032 RESID 133 (Y): CB 38.576 38.576 38.971 -0.395 RESID 133 (Y): H 7.384 7.384 7.723 -0.339 RESID 134 (N): N 114.936 114.936 115.910 -0.974 RESID 134 (N): HA 4.403 4.403 4.507 -0.104 RESID 134 (N): C 178.703 178.703 178.017 0.686 RESID 134 (N): CA 55.809 55.809 56.050 -0.242 RESID 134 (N): CB 38.208 38.208 38.169 0.039 RESID 134 (N): H 8.399 8.399 8.079 0.320 RESID 135 (T): N 117.387 117.387 116.493 0.894 RESID 135 (T): HA 3.920 3.920 3.963 -0.043 RESID 135 (T): C 175.323 175.323 176.028 -0.705 RESID 135 (T): CA 67.402 67.402 66.211 1.191 RESID 135 (T): CB 68.111 68.111 68.849 -0.738 RESID 135 (T): H 8.265 8.265 8.294 -0.029 RESID 136 (V): N 121.207 121.207 122.386 -1.179 RESID 136 (V): HA 3.015 3.015 3.730 -0.715 RESID 136 (V): C 176.457 176.457 176.558 -0.101 RESID 136 (V): CA 68.272 68.272 66.176 2.096 RESID 136 (V): CB 30.941 30.941 31.376 -0.435 RESID 136 (V): H 7.595 7.595 8.001 -0.406 RESID 137 (E): N 118.266 118.266 120.060 -1.794 RESID 137 (E): HA 2.682 2.682 4.169 -1.487 RESID 137 (E): C 177.482 177.482 178.080 -0.598 RESID 137 (E): CA 59.930 59.930 59.670 0.260 RESID 137 (E): CB 29.782 29.782 29.142 0.640 RESID 137 (E): H 8.114 8.114 8.480 -0.366 RESID 138 (K): N 116.431 116.431 119.434 -3.003 RESID 138 (K): HA 3.768 3.768 3.884 -0.116 RESID 138 (K): C 179.193 179.193 179.041 0.152 RESID 138 (K): CA 59.040 59.040 59.305 -0.265 RESID 138 (K): CB 32.158 32.158 32.008 0.150 RESID 138 (K): H 7.133 7.133 7.370 -0.237 RESID 139 (F): N 116.336 116.336 116.686 -0.350 RESID 139 (F): HA 4.010 4.010 4.346 -0.336 RESID 139 (F): C 177.855 177.855 178.093 -0.238 RESID 139 (F): CA 62.384 62.384 60.533 1.851 RESID 139 (F): CB 39.352 39.352 39.310 0.042 RESID 139 (F): H 7.338 7.338 7.349 -0.011 RESID 140 (V): N 116.491 116.491 117.597 -1.106 RESID 140 (V): HA 3.524 3.524 3.612 -0.088 RESID 140 (V): C 177.747 177.747 176.430 1.317 RESID 140 (V): CA 65.242 65.242 64.637 0.605 RESID 140 (V): CB 31.390 31.390 31.965 -0.575 RESID 140 (V): H 8.332 8.332 8.412 -0.080 RESID 141 (N): N 116.956 116.956 115.562 1.394 RESID 141 (N): HA 4.826 4.826 4.704 0.122 RESID 141 (N): C 176.997 176.997 175.367 1.630 RESID 141 (N): CA 53.677 53.677 53.751 -0.074 RESID 141 (N): CB 38.448 38.448 41.080 -2.632 RESID 141 (N): H 7.862 7.862 7.900 -0.038 RESID 142 (G): N 107.938 107.938 108.819 -0.881 RESID 142 (G): C 174.336 174.336 173.063 1.273 RESID 142 (G): CA 45.985 45.985 45.076 0.909 RESID 142 (G): H 7.466 7.466 8.044 -0.578 RESID 143 (A): N 123.441 123.441 122.890 0.551 RESID 143 (A): HA 4.341 4.341 4.416 -0.075 RESID 143 (A): C 178.212 178.212 177.236 0.976 RESID 143 (A): CA 52.826 52.826 52.104 0.722 RESID 143 (A): CB 19.244 19.244 19.556 -0.312 RESID 143 (A): H 7.950 7.950 8.234 -0.284 RESID 144 (K): N 120.149 120.149 121.697 -1.548 RESID 144 (K): HA 4.295 4.295 4.570 -0.275 RESID 144 (K): C 176.945 176.945 176.106 0.839 RESID 144 (K): CA 56.519 56.519 55.226 1.293 RESID 144 (K): CB 33.030 33.030 32.954 0.076 RESID 144 (K): H 8.187 8.187 8.227 -0.040 RESID 145 (E): N 120.992 120.992 122.313 -1.321 RESID 145 (E): HA 4.295 4.295 4.370 -0.075 RESID 145 (E): C 177.116 177.116 175.817 1.299 RESID 145 (E): CA 56.903 56.903 55.884 1.019 RESID 145 (E): CB 30.242 30.242 30.959 -0.717 RESID 145 (E): H 8.363 8.363 8.574 -0.211 RESID 146 (G): N 109.467 109.467 112.397 -2.930 RESID 146 (G): C 174.108 174.108 173.586 0.522 RESID 146 (G): CA 45.401 45.401 45.135 0.266 RESID 146 (G): H 8.371 8.371 8.013 0.358 RESID 151 (H): HA 4.609 4.609 4.123 0.486 RESID 151 (H): C 174.258 174.258 173.490 0.768 RESID 151 (H): CA 56.165 56.165 56.847 -0.682 RESID 151 (H): CB 30.833 30.833 29.256 1.577 N HA C CA CB H RESID 3 (L): ----- -0.171 1.204 0.879 -1.133 ----- RESID 4 (A): 3.828 -0.324 3.005 -0.480 -1.075 0.331 RESID 5 (T): ----- -1.116 0.223 3.339 -3.049 ----- RESID 6 (G): -0.149 ----- 0.143 -1.014 ----- 0.722 RESID 7 (S): -1.364 -0.141 -0.399 1.245 -0.415 0.044 RESID 8 (V): -0.558 -0.300 1.473 1.978 -0.748 0.098 RESID 9 (A): 2.279 -0.457 0.642 1.860 -1.786 -0.574 RESID 10 (P): ----- -0.074 -0.752 0.334 -0.038 ----- RESID 11 (A): 0.500 -0.250 0.245 2.610 0.116 -0.136 RESID 12 (I): -7.945 0.186 -0.699 -0.102 5.066 -0.757 RESID 13 (T): 1.968 -0.289 -0.789 1.315 0.632 0.049 RESID 14 (G): -3.064 ----- -1.921 -0.002 ----- -1.015 RESID 15 (I): -1.769 0.213 0.313 -2.199 0.880 -0.436 RESID 16 (D): -1.145 0.469 1.791 -0.327 -0.643 0.506 RESID 17 (L): -1.653 0.116 -0.373 0.842 1.036 -0.604 RESID 18 (K): 0.394 0.290 -0.593 -1.779 -0.146 -0.415 RESID 19 (G): 0.952 ----- 0.663 0.986 ----- -0.119 RESID 20 (N): 1.233 -0.139 -0.007 0.119 -1.478 -0.371 RESID 21 (S): -0.185 0.244 0.533 0.127 0.626 0.052 RESID 22 (V): 1.225 0.056 0.717 0.896 2.222 0.094 RESID 23 (S): 5.387 0.555 -1.318 0.064 1.066 0.156 RESID 24 (L): 2.686 -0.419 2.400 1.169 0.047 -0.684 RESID 25 (N): -0.789 -0.247 -0.122 0.270 1.337 -0.043 RESID 26 (D): -0.458 -0.241 0.629 0.702 -1.943 -0.243 RESID 27 (F): 0.832 -0.063 -1.511 -0.164 0.385 0.024 RESID 28 (K): -1.826 0.135 1.301 1.258 1.987 -0.377 RESID 29 (G): 4.623 ----- 0.090 -0.184 ----- 0.552 RESID 30 (K): 2.336 -0.050 2.188 0.374 -1.315 0.696 RESID 31 (Y): -3.395 0.144 0.472 0.535 1.506 -0.687 RESID 32 (V): -5.199 -0.378 1.297 -0.393 2.831 0.066 RESID 33 (L): -0.912 0.101 -0.331 -0.340 0.573 0.226 RESID 34 (V): 0.220 0.246 -0.728 0.213 -0.590 0.198 RESID 35 (D): -4.707 0.365 -1.029 -3.291 -1.801 -0.572 RESID 36 (F): 3.713 0.169 0.100 0.967 -1.676 0.460 RESID 37 (W): -1.921 0.413 -0.975 -0.221 -0.020 0.271 RESID 38 (F): -3.848 -0.413 1.906 0.054 -0.545 -0.838 RESID 39 (A): 3.214 -0.123 0.602 1.546 1.109 0.848 RESID 40 (G): -3.626 ----- -1.131 -1.073 ----- -0.050 RESID 41 (C): 5.573 0.117 1.077 -0.499 1.239 0.358 RESID 42 (S): ----- -0.264 ----- 1.556 -0.104 ----- RESID 43 (W): 7.250 -0.146 2.329 0.845 -0.346 ----- RESID 44 (C): 5.797 0.194 2.181 1.298 2.533 1.647 RESID 45 (R): 0.799 -0.278 3.075 -0.256 -1.788 0.085 RESID 46 (K): 2.679 0.172 -0.184 1.229 1.033 0.544 RESID 47 (E): -3.073 0.549 0.557 -1.185 0.514 -0.006 RESID 48 (T): -2.066 -0.041 -1.581 0.831 -0.097 0.292 RESID 49 (P): ----- 0.193 1.252 0.149 0.025 ----- RESID 50 (Y): 0.576 -0.141 0.985 -0.160 0.447 -0.280 RESID 51 (L): 3.210 -0.138 -0.689 0.604 1.073 -0.157 RESID 52 (L): -0.034 0.301 0.369 0.263 1.037 0.384 RESID 53 (K): -0.418 0.061 0.758 0.453 1.340 -0.187 RESID 54 (T): -0.123 -0.445 -0.987 -0.210 -0.195 -0.485 RESID 55 (Y): 0.257 0.087 -0.654 0.902 0.925 0.486 RESID 56 (N): -3.227 -0.122 0.861 0.674 -0.716 0.664 RESID 57 (A): -1.298 -0.209 1.746 0.377 -0.011 -0.543 RESID 58 (F): -2.979 0.457 2.056 0.092 0.564 -0.743 RESID 59 (K): 1.206 0.298 -0.535 1.905 -2.322 1.207 RESID 60 (D): 0.702 0.788 0.292 -2.581 1.041 -0.422 RESID 61 (K): 1.609 0.528 -1.953 -2.119 -0.028 0.181 RESID 62 (G): ----- ----- 1.096 2.326 ----- ----- RESID 63 (F): -0.582 0.098 0.326 -0.550 -0.513 -0.414 RESID 64 (T): -0.043 -0.703 -1.768 -1.240 -3.429 -0.917 RESID 65 (I): -6.347 -0.073 -2.041 -0.819 0.317 -1.519 RESID 66 (Y): 2.717 0.404 -1.155 -0.916 1.213 -0.319 RESID 67 (G): -1.708 ----- -0.216 0.033 ----- -0.126 RESID 68 (V): -1.032 -0.275 -0.561 -0.103 1.222 0.859 RESID 69 (S): -2.334 0.343 3.408 -1.497 -2.126 -0.552 RESID 70 (T): -5.101 0.032 2.211 0.108 -1.671 -0.204 RESID 71 (D): 3.648 -0.294 -2.005 2.953 0.168 1.581 RESID 72 (R): -0.262 0.169 0.277 -1.981 0.602 -0.532 RESID 73 (R): 2.454 0.228 0.349 0.004 -1.953 1.004 RESID 74 (E): 4.890 -0.143 0.165 -0.408 0.372 0.238 RESID 75 (E): -1.629 -0.013 0.266 0.133 0.315 0.876 RESID 76 (D): 0.367 -0.154 0.167 -0.722 -0.068 -1.627 RESID 77 (W): -0.610 -0.057 -1.392 -0.505 -0.602 -1.016 RESID 78 (K): -2.740 -0.199 0.618 1.172 0.999 -0.001 RESID 79 (K): -1.564 0.041 -0.251 -0.340 0.002 -0.068 RESID 80 (A): -1.108 -0.146 -0.941 -0.076 0.220 -0.536 RESID 81 (I): -0.914 -0.242 -0.195 0.199 0.550 -0.393 RESID 82 (E): -3.403 0.222 1.000 -0.573 0.347 -0.616 RESID 83 (E): 0.520 -0.096 -0.562 -0.019 0.225 0.041 RESID 84 (D): 2.185 -0.197 -0.622 0.117 -1.216 0.143 RESID 85 (K): 0.821 -0.236 1.769 -0.568 -0.172 -0.033 RESID 86 (S): -1.717 -0.794 2.672 -3.591 -0.862 0.062 RESID 87 (Y): -5.462 0.046 2.587 -0.297 -0.689 -0.781 RESID 88 (W): -2.177 0.193 1.156 1.156 -3.347 -0.563 RESID 89 (N): -2.820 0.332 -1.040 1.325 0.881 -0.933 RESID 90 (Q): 3.157 0.397 0.929 0.593 0.209 -0.229 RESID 91 (V): -2.375 0.507 1.176 -0.381 1.708 0.400 RESID 92 (L): 1.098 -0.251 2.338 0.584 -0.238 0.607 RESID 93 (L): -1.839 0.080 0.464 0.037 1.085 -0.456 RESID 94 (Q): 0.418 0.073 1.670 -0.340 -0.256 0.883 RESID 95 (K): 0.564 -0.073 1.739 1.659 0.607 -0.150 RESID 96 (D): -0.343 0.012 -1.193 -0.185 0.128 0.367 RESID 97 (D): -2.450 0.475 -1.386 -1.456 1.289 0.587 RESID 98 (V): -0.316 -0.203 -1.363 1.504 1.230 -1.054 RESID 99 (K): -2.007 0.023 0.175 0.109 0.066 0.773 RESID 100 (D): -1.346 0.007 1.069 0.173 0.493 0.271 RESID 101 (V): 1.776 0.165 0.508 0.470 0.549 0.580 RESID 102 (L): -1.284 0.110 0.979 0.593 -0.872 0.335 RESID 103 (E): -2.118 0.104 1.224 0.555 0.738 0.505 RESID 104 (S): 1.694 0.055 -1.320 1.189 -0.029 0.291 RESID 105 (Y): -2.524 -0.162 -0.183 1.134 2.215 -0.099 RESID 106 (C): 1.808 -0.248 0.585 -0.545 0.383 -0.561 RESID 107 (I): -2.177 -0.464 1.616 2.424 -0.269 0.006 RESID 108 (V): 3.220 -0.115 0.073 0.403 1.208 0.154 RESID 109 (G): 1.707 ----- -2.462 -0.647 ----- 0.049 RESID 110 (F): -4.020 -0.352 0.364 -0.525 0.732 -0.201 RESID 111 (P): ----- 0.301 0.232 0.557 1.694 ----- RESID 112 (H): 5.719 0.031 0.026 0.982 -1.226 0.426 RESID 113 (I): 3.104 0.865 1.161 0.336 -1.068 0.013 RESID 114 (I): -3.207 0.059 -0.461 -0.165 0.346 -0.234 RESID 115 (L): -2.092 0.176 -1.007 0.065 0.995 -0.405 RESID 116 (V): 2.657 -0.361 -1.051 1.165 -0.575 0.088 RESID 117 (D): -0.395 0.376 0.856 -1.054 0.725 0.817 RESID 118 (P): ----- -0.118 0.631 0.176 0.755 ----- RESID 119 (E): -0.220 0.266 0.088 -1.854 0.812 -0.527 RESID 120 (G): 2.102 ----- 1.362 0.685 ----- 0.678 RESID 121 (K): 2.303 -0.219 1.042 0.446 -2.422 1.025 RESID 122 (I): -1.920 -0.254 0.671 0.950 1.482 -0.095 RESID 123 (V): -7.741 0.574 0.847 -1.714 0.261 0.710 RESID 124 (A): 0.497 -0.323 0.218 0.999 1.360 0.283 RESID 125 (K): -0.917 0.054 -2.252 -0.373 1.425 0.566 RESID 126 (E): 0.257 -0.001 0.080 -0.726 -0.605 -0.512 RESID 127 (L): -0.004 0.061 0.214 0.015 1.045 -0.464 RESID 128 (R): -0.722 -0.542 -1.097 -0.785 2.811 -0.063 RESID 129 (G): 4.392 ----- 0.749 -1.987 ----- 1.632 RESID 130 (D): 4.433 0.782 -0.286 -0.593 0.621 0.360 RESID 131 (D): -2.308 0.135 0.906 0.182 0.280 -0.129 RESID 132 (L): 5.195 -0.249 -2.119 1.272 1.035 -1.074 RESID 133 (Y): -0.944 -0.011 0.140 -0.032 -0.395 -0.339 RESID 134 (N): -0.974 -0.104 0.686 -0.242 0.039 0.320 RESID 135 (T): 0.894 -0.043 -0.705 1.191 -0.738 -0.029 RESID 136 (V): -1.179 -0.715 -0.101 2.096 -0.435 -0.406 RESID 137 (E): -1.794 -1.487 -0.598 0.260 0.640 -0.366 RESID 138 (K): -3.003 -0.116 0.152 -0.265 0.150 -0.237 RESID 139 (F): -0.350 -0.336 -0.238 1.851 0.042 -0.011 RESID 140 (V): -1.106 -0.088 1.317 0.605 -0.575 -0.080 RESID 141 (N): 1.394 0.122 1.630 -0.074 -2.632 -0.038 RESID 142 (G): -0.881 ----- 1.273 0.909 ----- -0.578 RESID 143 (A): 0.551 -0.075 0.976 0.722 -0.312 -0.284 RESID 144 (K): -1.548 -0.275 0.839 1.293 0.076 -0.040 RESID 145 (E): -1.321 -0.075 1.299 1.019 -0.717 -0.211 RESID 146 (G): -2.930 ----- 0.522 0.266 ----- 0.358 RESID 151 (H): ----- 0.486 0.768 -0.682 1.577 ----- DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 136 Average Difference: 0.192 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 158 Average Difference: 0.009 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 144 Average Difference: -0.287 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 146 Average Difference: -0.161 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 134 Average Difference: -0.152 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 135 Average Difference: 0.012 +/- 0.577 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 3.992 3.992 5.019 -1.027 RESID 2 (S): CA 57.555 57.555 57.236 0.319 RESID 2 (S): CB 64.977 64.977 65.919 -0.942 RESID 3 (L): HA 4.439 4.439 4.246 0.193 RESID 3 (L): C 176.631 176.631 177.338 -0.707 RESID 3 (L): CA 54.564 54.564 55.436 -0.872 RESID 3 (L): CB 42.724 42.724 42.438 0.286 RESID 4 (A): N 125.483 125.483 122.409 3.074 RESID 4 (A): HA 4.379 4.379 4.332 0.047 RESID 4 (A): C 179.642 179.642 176.472 3.170 RESID 4 (A): CA 51.735 51.735 51.919 -0.184 RESID 4 (A): CB 19.752 19.752 19.570 0.182 RESID 4 (A): H 8.483 8.483 8.285 0.198 RESID 5 (T): HA 3.845 3.845 4.829 -0.984 RESID 5 (T): C 175.487 175.487 175.540 -0.053 RESID 5 (T): CA 64.531 64.531 60.755 3.776 RESID 5 (T): CB 68.108 68.108 69.710 -1.602 RESID 6 (G): N 114.298 114.298 114.771 -0.473 RESID 6 (G): C 174.324 174.324 174.287 0.037 RESID 6 (G): CA 44.835 44.835 45.135 -0.300 RESID 6 (G): H 9.511 9.511 8.959 0.552 RESID 7 (S): N 115.270 115.270 116.250 -0.980 RESID 7 (S): HA 4.500 4.500 4.440 0.060 RESID 7 (S): C 173.315 173.315 174.683 -1.368 RESID 7 (S): CA 58.915 58.915 57.848 1.067 RESID 7 (S): CB 64.308 64.308 64.036 0.272 RESID 7 (S): H 7.736 7.736 7.711 0.025 RESID 8 (V): N 123.708 123.708 125.273 -1.565 RESID 8 (V): HA 3.832 3.832 4.193 -0.361 RESID 8 (V): C 176.673 176.673 176.753 -0.080 RESID 8 (V): CA 63.673 63.673 63.635 0.038 RESID 8 (V): CB 32.222 32.222 31.974 0.248 RESID 8 (V): H 8.632 8.632 8.437 0.195 RESID 9 (A): N 133.040 133.040 132.069 0.971 RESID 9 (A): HA 4.263 4.263 4.701 -0.438 RESID 9 (A): C 175.404 175.404 175.811 -0.407 RESID 9 (A): CA 50.955 50.955 49.952 1.003 RESID 9 (A): CB 18.030 18.030 18.511 -0.481 RESID 9 (A): H 8.448 8.448 8.518 -0.070 RESID 10 (P): HA 4.331 4.331 4.359 -0.028 RESID 10 (P): C 175.071 175.071 175.933 -0.862 RESID 10 (P): CA 62.641 62.641 62.376 0.265 RESID 10 (P): CB 32.324 32.324 32.155 0.169 RESID 11 (A): N 124.172 124.172 124.298 -0.126 RESID 11 (A): HA 4.244 4.244 4.413 -0.169 RESID 11 (A): C 177.688 177.688 177.502 0.186 RESID 11 (A): CA 53.621 53.621 51.093 2.528 RESID 11 (A): CB 19.327 19.327 19.081 0.246 RESID 11 (A): H 8.221 8.221 8.240 -0.019 RESID 12 (I): N 117.815 117.815 124.041 -6.226 RESID 12 (I): HA 4.328 4.328 4.008 0.320 RESID 12 (I): C 175.013 175.013 176.091 -1.078 RESID 12 (I): CA 62.166 62.166 62.312 -0.145 RESID 12 (I): CB 44.290 44.290 39.007 5.283 RESID 12 (I): H 7.693 7.693 8.098 -0.405 RESID 13 (T): N 121.186 121.186 120.951 0.235 RESID 13 (T): HA 4.840 4.840 5.361 -0.521 RESID 13 (T): C 172.625 172.625 174.205 -1.580 RESID 13 (T): CA 62.297 62.297 60.076 2.221 RESID 13 (T): CB 71.585 71.585 69.342 2.243 RESID 13 (T): H 8.363 8.363 8.787 -0.424 RESID 14 (G): N 110.785 110.785 113.521 -2.736 RESID 14 (G): C 170.040 170.040 172.495 -2.455 RESID 14 (G): CA 44.390 44.390 42.804 1.586 RESID 14 (G): H 7.993 7.993 8.133 -0.140 RESID 15 (I): N 119.088 119.088 121.942 -2.854 RESID 15 (I): HA 5.125 5.125 4.638 0.487 RESID 15 (I): C 176.359 176.359 176.130 0.229 RESID 15 (I): CA 58.614 58.614 60.942 -2.328 RESID 15 (I): CB 38.639 38.639 38.544 0.095 RESID 15 (I): H 7.973 7.973 8.741 -0.768 RESID 16 (D): N 126.633 126.633 127.530 -0.897 RESID 16 (D): HA 5.849 5.849 5.076 0.773 RESID 16 (D): C 179.190 179.190 177.563 1.627 RESID 16 (D): CA 52.880 52.880 53.811 -0.931 RESID 16 (D): CB 42.275 42.275 42.501 -0.225 RESID 16 (D): H 9.335 9.335 8.939 0.396 RESID 17 (L): N 116.648 116.648 118.416 -1.768 RESID 17 (L): HA 4.174 4.174 3.991 0.183 RESID 17 (L): C 178.432 178.432 179.203 -0.771 RESID 17 (L): CA 57.981 57.981 57.635 0.346 RESID 17 (L): CB 42.986 42.986 41.613 1.373 RESID 17 (L): H 8.071 8.071 8.792 -0.721 RESID 18 (K): N 117.401 117.401 117.761 -0.360 RESID 18 (K): HA 4.509 4.509 4.185 0.324 RESID 18 (K): C 176.793 176.793 177.643 -0.850 RESID 18 (K): CA 55.435 55.435 57.758 -2.323 RESID 18 (K): CB 33.063 33.063 33.332 -0.269 RESID 18 (K): H 8.207 8.207 9.066 -0.859 RESID 19 (G): N 108.061 108.061 106.230 1.831 RESID 19 (G): C 174.649 174.649 173.654 0.995 RESID 19 (G): CA 45.597 45.597 44.631 0.966 RESID 19 (G): H 8.099 8.099 8.578 -0.479 RESID 20 (N): N 121.012 121.012 120.313 0.699 RESID 20 (N): HA 4.905 4.905 5.101 -0.196 RESID 20 (N): C 174.827 174.827 174.738 0.089 RESID 20 (N): CA 52.467 52.467 52.231 0.236 RESID 20 (N): CB 39.676 39.676 41.106 -1.430 RESID 20 (N): H 8.945 8.945 9.369 -0.424 RESID 21 (S): N 117.285 117.285 118.364 -1.079 RESID 21 (S): HA 5.000 5.000 5.015 -0.015 RESID 21 (S): C 174.911 174.911 174.957 -0.046 RESID 21 (S): CA 58.730 58.730 58.077 0.653 RESID 21 (S): CB 63.162 63.162 62.953 0.209 RESID 21 (S): H 8.740 8.740 8.603 0.137 RESID 22 (V): N 128.665 128.665 120.020 8.645 RESID 22 (V): HA 4.380 4.380 4.661 -0.281 RESID 22 (V): C 176.276 176.276 175.401 0.875 RESID 22 (V): CA 62.953 62.953 60.285 2.668 RESID 22 (V): CB 35.582 35.582 34.840 0.742 RESID 22 (V): H 9.125 9.125 9.115 0.010 RESID 23 (S): N 127.457 127.457 116.037 11.420 RESID 23 (S): HA 5.878 5.878 5.745 0.133 RESID 23 (S): C 174.436 174.436 176.071 -1.635 RESID 23 (S): CA 57.101 57.101 55.443 1.658 RESID 23 (S): CB 66.078 66.078 65.871 0.207 RESID 23 (S): H 8.971 8.971 9.432 -0.461 RESID 24 (L): N 126.734 126.734 123.933 2.801 RESID 24 (L): HA 3.467 3.467 3.577 -0.110 RESID 24 (L): C 179.852 179.852 177.411 2.441 RESID 24 (L): CA 58.203 58.203 57.558 0.645 RESID 24 (L): CB 41.978 41.978 41.940 0.038 RESID 24 (L): H 8.450 8.450 8.662 -0.212 RESID 25 (N): N 115.642 115.642 113.957 1.685 RESID 25 (N): HA 4.242 4.242 4.436 -0.194 RESID 25 (N): C 176.246 176.246 176.133 0.113 RESID 25 (N): CA 55.370 55.370 55.220 0.150 RESID 25 (N): CB 38.771 38.771 38.343 0.428 RESID 25 (N): H 8.505 8.505 8.421 0.084 RESID 26 (D): N 119.722 119.722 117.990 1.732 RESID 26 (D): HA 4.205 4.205 4.350 -0.145 RESID 26 (D): C 176.708 176.708 176.843 -0.135 RESID 26 (D): CA 56.525 56.525 56.580 -0.055 RESID 26 (D): CB 39.280 39.280 40.817 -1.537 RESID 26 (D): H 7.731 7.731 7.788 -0.057 RESID 27 (F): N 116.827 116.827 116.406 0.421 RESID 27 (F): HA 4.480 4.480 4.433 0.047 RESID 27 (F): C 174.227 174.227 176.169 -1.942 RESID 27 (F): CA 57.071 57.071 58.406 -1.335 RESID 27 (F): CB 39.719 39.719 39.566 0.153 RESID 27 (F): H 7.390 7.390 7.424 -0.034 RESID 28 (K): N 120.357 120.357 121.508 -1.151 RESID 28 (K): HA 4.387 4.387 3.915 0.472 RESID 28 (K): C 177.845 177.845 177.157 0.688 RESID 28 (K): CA 58.002 58.002 58.099 -0.097 RESID 28 (K): CB 32.544 32.544 32.387 0.157 RESID 28 (K): H 6.883 6.883 7.402 -0.519 RESID 29 (G): N 112.653 112.653 112.875 -0.222 RESID 29 (G): C 173.799 173.799 173.548 0.251 RESID 29 (G): CA 44.988 44.988 45.021 -0.033 RESID 29 (G): H 8.930 8.930 8.370 0.560 RESID 30 (K): N 120.516 120.516 117.984 2.532 RESID 30 (K): HA 4.635 4.635 4.661 -0.026 RESID 30 (K): C 176.505 176.505 175.422 1.083 RESID 30 (K): CA 55.180 55.180 54.296 0.884 RESID 30 (K): CB 34.857 34.857 36.000 -1.143 RESID 30 (K): H 8.098 8.098 7.230 0.868 RESID 31 (Y): N 117.383 117.383 120.268 -2.885 RESID 31 (Y): HA 4.654 4.654 4.734 -0.080 RESID 31 (Y): C 175.551 175.551 175.863 -0.312 RESID 31 (Y): CA 60.165 60.165 59.021 1.144 RESID 31 (Y): CB 41.193 41.193 38.185 3.008 RESID 31 (Y): H 8.263 8.263 9.162 -0.899 RESID 32 (V): N 120.900 120.900 125.487 -4.587 RESID 32 (V): HA 4.439 4.439 4.720 -0.281 RESID 32 (V): C 175.975 175.975 175.010 0.965 RESID 32 (V): CA 59.706 59.706 60.663 -0.958 RESID 32 (V): CB 35.507 35.507 32.689 2.818 RESID 32 (V): H 9.244 9.244 9.274 -0.030 RESID 33 (L): N 130.058 130.058 130.884 -0.826 RESID 33 (L): HA 5.173 5.173 4.870 0.303 RESID 33 (L): C 174.693 174.693 175.288 -0.595 RESID 33 (L): CA 53.348 53.348 53.940 -0.592 RESID 33 (L): CB 44.321 44.321 43.327 0.994 RESID 33 (L): H 8.161 8.161 7.985 0.176 RESID 34 (V): N 129.232 129.232 128.245 0.987 RESID 34 (V): HA 4.982 4.982 4.621 0.361 RESID 34 (V): C 174.285 174.285 174.601 -0.316 RESID 34 (V): CA 61.506 61.506 60.533 0.973 RESID 34 (V): CB 32.378 32.378 31.531 0.847 RESID 34 (V): H 9.296 9.296 8.835 0.461 RESID 35 (D): N 123.675 123.675 128.756 -5.081 RESID 35 (D): HA 5.349 5.349 4.969 0.380 RESID 35 (D): C 174.258 174.258 174.886 -0.628 RESID 35 (D): CA 51.054 51.054 52.332 -1.278 RESID 35 (D): CB 40.462 40.462 42.084 -1.622 RESID 35 (D): H 8.015 8.015 8.202 -0.187 RESID 36 (F): N 126.959 126.959 126.785 0.174 RESID 36 (F): HA 5.935 5.935 5.336 0.599 RESID 36 (F): C 175.432 175.432 175.180 0.252 RESID 36 (F): CA 58.095 58.095 57.722 0.373 RESID 36 (F): CB 40.030 40.030 39.905 0.125 RESID 36 (F): H 9.171 9.171 8.857 0.314 RESID 37 (W): N 120.839 120.839 122.427 -1.588 RESID 37 (W): HA 5.757 5.757 4.831 0.926 RESID 37 (W): C 172.412 172.412 172.987 -0.575 RESID 37 (W): CA 55.909 55.909 55.984 -0.076 RESID 37 (W): CB 32.680 32.680 32.177 0.503 RESID 37 (W): H 9.280 9.280 8.948 0.332 RESID 38 (F): N 109.215 109.215 111.784 -2.569 RESID 38 (F): HA 3.933 3.933 4.428 -0.495 RESID 38 (F): C 176.141 176.141 174.469 1.672 RESID 38 (F): CA 57.011 57.011 56.685 0.326 RESID 38 (F): CB 39.619 39.619 40.621 -1.002 RESID 38 (F): H 7.062 7.062 7.810 -0.748 RESID 39 (A): N 125.193 125.193 122.944 2.249 RESID 39 (A): HA 4.065 4.065 4.139 -0.074 RESID 39 (A): C 179.349 179.349 178.417 0.932 RESID 39 (A): CA 56.064 56.064 55.391 0.673 RESID 39 (A): CB 19.897 19.897 18.791 1.106 RESID 39 (A): H 10.355 10.355 9.560 0.795 RESID 40 (G): N 103.437 103.437 105.818 -2.381 RESID 40 (G): C 172.732 172.732 174.958 -2.226 RESID 40 (G): CA 44.936 44.936 46.556 -1.620 RESID 40 (G): H 8.583 8.583 8.734 -0.151 RESID 41 (C): N 124.859 124.859 119.614 5.245 RESID 41 (C): HA 4.404 4.404 4.513 -0.109 RESID 41 (C): C 176.620 176.620 174.961 1.659 RESID 41 (C): CA 58.375 58.375 56.912 1.463 RESID 41 (C): CB 28.376 28.376 26.496 1.880 RESID 41 (C): H 6.946 6.946 6.998 -0.052 RESID 42 (S): HA 4.040 4.040 4.266 -0.226 RESID 42 (S): CA 61.552 61.552 60.287 1.265 RESID 42 (S): CB 62.675 62.675 62.376 0.299 RESID 43 (W): N 129.748 129.748 121.358 8.390 RESID 43 (W): HA 4.549 4.549 4.524 0.025 RESID 43 (W): C 180.400 180.400 178.103 2.297 RESID 43 (W): CA 60.249 60.249 59.059 1.190 RESID 43 (W): CB 29.592 29.592 29.289 0.303 RESID 44 (C): N 124.462 124.462 117.509 6.953 RESID 44 (C): HA 4.251 4.251 4.129 0.122 RESID 44 (C): C 178.643 178.643 177.220 1.423 RESID 44 (C): CA 64.849 64.849 62.407 2.442 RESID 44 (C): CB 29.422 29.422 27.142 2.280 RESID 44 (C): H 9.591 9.591 7.895 1.696 RESID 45 (R): N 117.248 117.248 119.067 -1.819 RESID 45 (R): HA 4.176 4.176 3.954 0.222 RESID 45 (R): C 180.302 180.302 177.448 2.854 RESID 45 (R): CA 56.943 56.943 58.195 -1.252 RESID 45 (R): CB 27.631 27.631 29.996 -2.365 RESID 45 (R): H 7.955 7.955 7.700 0.255 RESID 46 (K): N 120.318 120.318 117.352 2.966 RESID 46 (K): HA 4.272 4.272 4.317 -0.045 RESID 46 (K): C 177.755 177.755 177.538 0.217 RESID 46 (K): CA 58.769 58.769 57.383 1.387 RESID 46 (K): CB 33.157 33.157 32.621 0.536 RESID 46 (K): H 8.129 8.129 7.486 0.643 RESID 47 (E): N 114.278 114.278 118.012 -3.734 RESID 47 (E): HA 4.891 4.891 4.621 0.270 RESID 47 (E): C 178.701 178.701 178.243 0.458 RESID 47 (E): CA 56.554 56.554 58.023 -1.469 RESID 47 (E): CB 29.766 29.766 29.890 -0.124 RESID 47 (E): H 7.386 7.386 7.801 -0.415 RESID 48 (T): N 115.665 115.665 117.718 -2.053 RESID 48 (T): HA 4.048 4.048 4.270 -0.222 RESID 48 (T): C 172.392 172.392 174.014 -1.622 RESID 48 (T): CA 69.426 69.426 68.868 0.558 RESID 48 (T): CB 66.906 66.906 66.755 0.151 RESID 48 (T): H 7.810 7.810 7.675 0.135 RESID 49 (P): HA 4.289 4.289 4.175 0.114 RESID 49 (P): C 179.828 179.828 178.559 1.269 RESID 49 (P): CA 66.599 66.599 66.675 -0.076 RESID 49 (P): CB 31.034 31.034 31.233 -0.199 RESID 50 (Y): N 116.950 116.950 116.574 0.376 RESID 50 (Y): HA 4.138 4.138 4.285 -0.147 RESID 50 (Y): C 179.488 179.488 178.668 0.820 RESID 50 (Y): CA 61.135 61.135 61.856 -0.721 RESID 50 (Y): CB 38.301 38.301 38.101 0.200 RESID 50 (Y): H 7.071 7.071 7.500 -0.429 RESID 51 (L): N 123.989 123.989 120.614 3.375 RESID 51 (L): HA 3.670 3.670 3.986 -0.316 RESID 51 (L): C 178.072 178.072 179.132 -1.060 RESID 51 (L): CA 58.676 58.676 57.812 0.864 RESID 51 (L): CB 42.617 42.617 41.455 1.162 RESID 51 (L): H 8.243 8.243 7.955 0.288 RESID 52 (L): N 119.857 119.857 120.799 -0.942 RESID 52 (L): HA 4.327 4.327 4.442 -0.115 RESID 52 (L): C 178.704 178.704 178.185 0.519 RESID 52 (L): CA 58.575 58.575 58.532 0.043 RESID 52 (L): CB 42.738 42.738 41.821 0.917 RESID 52 (L): H 9.085 9.085 8.832 0.253 RESID 53 (K): N 118.658 118.658 119.224 -0.566 RESID 53 (K): HA 4.109 4.109 4.011 0.098 RESID 53 (K): C 179.786 179.786 179.060 0.726 RESID 53 (K): CA 59.721 59.721 59.942 -0.221 RESID 53 (K): CB 33.159 33.159 32.289 0.870 RESID 53 (K): H 7.807 7.807 8.091 -0.284 RESID 54 (T): N 116.869 116.869 116.982 -0.113 RESID 54 (T): HA 3.965 3.965 4.374 -0.409 RESID 54 (T): C 175.328 175.328 176.625 -1.297 RESID 54 (T): CA 67.683 67.683 67.235 0.448 RESID 54 (T): CB 68.452 68.452 69.037 -0.585 RESID 54 (T): H 7.771 7.771 8.240 -0.469 RESID 55 (Y): N 122.202 122.202 122.216 -0.014 RESID 55 (Y): HA 4.272 4.272 4.340 -0.068 RESID 55 (Y): C 176.809 176.809 177.631 -0.822 RESID 55 (Y): CA 62.737 62.737 62.182 0.555 RESID 55 (Y): CB 39.280 39.280 38.723 0.557 RESID 55 (Y): H 9.145 9.145 8.762 0.383 RESID 56 (N): N 113.858 113.858 116.552 -2.694 RESID 56 (N): HA 4.263 4.263 4.534 -0.271 RESID 56 (N): C 177.427 177.427 177.381 0.046 RESID 56 (N): CA 55.930 55.930 55.681 0.249 RESID 56 (N): CB 37.954 37.954 38.177 -0.223 RESID 56 (N): H 8.850 8.850 8.610 0.240 RESID 57 (A): N 118.829 118.829 121.764 -2.935 RESID 57 (A): HA 4.064 4.064 4.211 -0.147 RESID 57 (A): C 180.445 180.445 176.974 3.471 RESID 57 (A): CA 54.351 54.351 54.191 0.160 RESID 57 (A): CB 19.194 19.194 19.083 0.111 RESID 57 (A): H 7.436 7.436 7.725 -0.289 RESID 58 (F): N 112.082 112.082 113.624 -1.542 RESID 58 (F): HA 4.921 4.921 4.630 0.291 RESID 58 (F): C 176.999 176.999 177.224 -0.225 RESID 58 (F): CA 58.067 58.067 57.603 0.464 RESID 58 (F): CB 40.490 40.490 39.831 0.659 RESID 58 (F): H 7.480 7.480 7.928 -0.448 RESID 59 (K): N 120.666 120.666 121.199 -0.533 RESID 59 (K): HA 4.803 4.803 4.059 0.744 RESID 59 (K): C 177.157 177.157 176.990 0.167 RESID 59 (K): CA 59.081 59.081 59.275 -0.194 RESID 59 (K): CB 30.568 30.568 31.838 -1.270 RESID 59 (K): H 8.411 8.411 7.602 0.809 RESID 60 (D): N 118.908 118.908 116.180 2.728 RESID 60 (D): HA 5.125 5.125 4.772 0.353 RESID 60 (D): C 176.889 176.889 176.700 0.189 RESID 60 (D): CA 54.649 54.649 54.648 0.001 RESID 60 (D): CB 40.712 40.712 39.832 0.880 RESID 60 (D): H 8.574 8.574 8.352 0.222 RESID 61 (K): N 121.021 121.021 119.184 1.837 RESID 61 (K): HA 4.714 4.714 4.666 0.048 RESID 61 (K): C 175.968 175.968 176.256 -0.288 RESID 61 (K): CA 55.137 55.137 55.495 -0.358 RESID 61 (K): CB 33.078 33.078 32.334 0.744 RESID 61 (K): H 8.278 8.278 7.768 0.510 RESID 62 (G): C 173.837 173.837 173.514 0.323 RESID 62 (G): CA 47.050 47.050 45.739 1.311 RESID 63 (F): N 120.476 120.476 120.674 -0.198 RESID 63 (F): HA 6.033 6.033 5.605 0.428 RESID 63 (F): C 173.613 173.613 173.342 0.271 RESID 63 (F): CA 55.850 55.850 56.174 -0.324 RESID 63 (F): CB 42.675 42.675 42.689 -0.014 RESID 63 (F): H 7.413 7.413 7.676 -0.263 RESID 64 (T): N 119.903 119.903 122.965 -3.062 RESID 64 (T): HA 4.097 4.097 4.596 -0.499 RESID 64 (T): C 170.397 170.397 172.562 -2.165 RESID 64 (T): CA 60.261 60.261 60.971 -0.710 RESID 64 (T): CB 69.507 69.507 72.206 -2.699 RESID 64 (T): H 7.665 7.665 8.558 -0.893 RESID 65 (I): N 117.277 117.277 126.280 -9.003 RESID 65 (I): HA 4.476 4.476 4.060 0.416 RESID 65 (I): C 173.056 173.056 174.189 -1.133 RESID 65 (I): CA 59.708 59.708 61.009 -1.301 RESID 65 (I): CB 39.845 39.845 38.267 1.578 RESID 65 (I): H 7.321 7.321 8.743 -1.422 RESID 66 (Y): N 131.968 131.968 129.824 2.144 RESID 66 (Y): HA 5.247 5.247 4.977 0.270 RESID 66 (Y): C 174.074 174.074 175.143 -1.069 RESID 66 (Y): CA 54.965 54.965 55.688 -0.723 RESID 66 (Y): CB 41.117 41.117 39.422 1.695 RESID 66 (Y): H 9.038 9.038 8.835 0.203 RESID 67 (G): N 114.364 114.364 115.866 -1.502 RESID 67 (G): C 172.461 172.461 172.570 -0.109 RESID 67 (G): CA 45.000 45.000 44.428 0.572 RESID 67 (G): H 9.188 9.188 9.120 0.068 RESID 68 (V): N 126.938 126.938 120.299 6.639 RESID 68 (V): HA 4.136 4.136 4.958 -0.822 RESID 68 (V): C 173.822 173.822 173.929 -0.107 RESID 68 (V): CA 61.498 61.498 58.654 2.844 RESID 68 (V): CB 33.558 33.558 32.376 1.183 RESID 68 (V): H 9.309 9.309 9.030 0.279 RESID 69 (S): N 118.813 118.813 120.975 -2.162 RESID 69 (S): HA 5.527 5.527 5.268 0.259 RESID 69 (S): C 175.753 175.753 173.610 2.143 RESID 69 (S): CA 54.407 54.407 55.682 -1.275 RESID 69 (S): CB 63.630 63.630 64.725 -1.095 RESID 69 (S): H 8.124 8.124 8.865 -0.741 RESID 70 (T): N 113.861 113.861 121.076 -7.215 RESID 70 (T): HA 4.381 4.381 4.448 -0.067 RESID 70 (T): C 175.001 175.001 173.933 1.068 RESID 70 (T): CA 60.259 60.259 59.709 0.550 RESID 70 (T): CB 67.291 67.291 68.696 -1.405 RESID 70 (T): H 7.656 7.656 8.048 -0.392 RESID 71 (D): N 125.133 125.133 122.484 2.649 RESID 71 (D): HA 4.070 4.070 4.446 -0.376 RESID 71 (D): C 175.685 175.685 176.729 -1.044 RESID 71 (D): CA 57.612 57.612 55.041 2.571 RESID 71 (D): CB 42.369 42.369 42.057 0.312 RESID 71 (D): H 8.931 8.931 7.458 1.473 RESID 72 (R): N 118.814 118.814 120.155 -1.341 RESID 72 (R): HA 4.195 4.195 4.064 0.131 RESID 72 (R): C 177.300 177.300 176.480 0.820 RESID 72 (R): CA 56.809 56.809 57.995 -1.186 RESID 72 (R): CB 31.111 31.111 30.430 0.681 RESID 72 (R): H 8.057 8.057 8.320 -0.263 RESID 73 (R): N 118.174 118.174 118.008 0.166 RESID 73 (R): HA 4.754 4.754 4.471 0.283 RESID 73 (R): C 176.503 176.503 176.507 -0.004 RESID 73 (R): CA 54.536 54.536 54.682 -0.146 RESID 73 (R): CB 31.028 31.028 32.527 -1.499 RESID 73 (R): H 8.639 8.639 7.719 0.920 RESID 74 (E): N 127.609 127.609 122.438 5.171 RESID 74 (E): HA 4.079 4.079 4.245 -0.166 RESID 74 (E): C 178.107 178.107 178.152 -0.045 RESID 74 (E): CA 59.785 59.785 60.038 -0.253 RESID 74 (E): CB 30.098 30.098 29.844 0.254 RESID 74 (E): H 9.129 9.129 8.914 0.215 RESID 75 (E): N 117.874 117.874 119.655 -1.781 RESID 75 (E): HA 4.100 4.100 4.056 0.044 RESID 75 (E): C 178.993 178.993 178.623 0.370 RESID 75 (E): CA 60.127 60.127 60.202 -0.075 RESID 75 (E): CB 29.291 29.291 28.654 0.638 RESID 75 (E): H 9.745 9.745 8.859 0.886 RESID 76 (D): N 119.182 119.182 119.503 -0.321 RESID 76 (D): HA 4.366 4.366 4.391 -0.025 RESID 76 (D): C 178.107 178.107 178.268 -0.161 RESID 76 (D): CA 56.973 56.973 58.002 -1.029 RESID 76 (D): CB 40.520 40.520 40.410 0.110 RESID 76 (D): H 7.004 7.004 8.482 -1.478 RESID 77 (W): N 123.008 123.008 122.789 0.219 RESID 77 (W): HA 4.149 4.149 4.345 -0.196 RESID 77 (W): C 176.236 176.236 178.220 -1.984 RESID 77 (W): CA 60.483 60.483 60.246 0.237 RESID 77 (W): CB 28.535 28.535 29.010 -0.475 RESID 77 (W): H 7.112 7.112 7.979 -0.867 RESID 78 (K): N 115.727 115.727 118.322 -2.595 RESID 78 (K): HA 3.245 3.245 3.458 -0.213 RESID 78 (K): C 179.426 179.426 178.934 0.492 RESID 78 (K): CA 60.432 60.432 59.186 1.246 RESID 78 (K): CB 32.745 32.745 31.827 0.918 RESID 78 (K): H 8.431 8.431 8.340 0.091 RESID 79 (K): N 118.321 118.321 119.801 -1.480 RESID 79 (K): HA 4.020 4.020 3.966 0.054 RESID 79 (K): C 178.239 178.239 178.552 -0.313 RESID 79 (K): CA 59.067 59.067 59.431 -0.364 RESID 79 (K): CB 32.463 32.463 32.510 -0.047 RESID 79 (K): H 7.690 7.690 8.131 -0.441 RESID 80 (A): N 120.679 120.679 121.997 -1.318 RESID 80 (A): HA 4.155 4.155 4.234 -0.079 RESID 80 (A): C 178.811 178.811 179.780 -0.969 RESID 80 (A): CA 55.087 55.087 55.237 -0.150 RESID 80 (A): CB 18.758 18.758 18.538 0.220 RESID 80 (A): H 7.560 7.560 8.240 -0.680 RESID 81 (I): N 118.019 118.019 119.038 -1.019 RESID 81 (I): HA 3.402 3.402 3.694 -0.292 RESID 81 (I): C 178.113 178.113 178.342 -0.229 RESID 81 (I): CA 64.520 64.520 64.499 0.021 RESID 81 (I): CB 38.204 38.204 37.736 0.468 RESID 81 (I): H 7.514 7.514 7.916 -0.402 RESID 82 (E): N 117.252 117.252 120.039 -2.787 RESID 82 (E): HA 4.094 4.094 3.855 0.239 RESID 82 (E): C 179.558 179.558 178.406 1.152 RESID 82 (E): CA 58.580 58.580 58.715 -0.135 RESID 82 (E): CB 29.383 29.383 29.108 0.275 RESID 82 (E): H 7.401 7.401 7.611 -0.210 RESID 83 (E): N 119.340 119.340 118.272 1.068 RESID 83 (E): HA 3.898 3.898 4.050 -0.152 RESID 83 (E): C 178.740 178.740 178.055 0.685 RESID 83 (E): CA 58.999 58.999 58.728 0.271 RESID 83 (E): CB 29.920 29.920 29.827 0.093 RESID 83 (E): H 8.191 8.191 8.266 -0.075 RESID 84 (D): N 118.449 118.449 115.758 2.691 RESID 84 (D): HA 4.274 4.274 4.640 -0.366 RESID 84 (D): C 175.597 175.597 175.309 0.288 RESID 84 (D): CA 55.047 55.047 53.960 1.087 RESID 84 (D): CB 39.896 39.896 41.755 -1.859 RESID 84 (D): H 8.252 8.252 7.883 0.369 RESID 85 (K): N 116.410 116.410 116.204 0.206 RESID 85 (K): HA 3.173 3.173 3.267 -0.094 RESID 85 (K): C 176.856 176.856 175.573 1.283 RESID 85 (K): CA 55.973 55.973 56.433 -0.460 RESID 85 (K): CB 28.868 28.868 29.073 -0.205 RESID 85 (K): H 7.890 7.890 7.581 0.309 RESID 86 (S): N 112.295 112.295 113.667 -1.372 RESID 86 (S): HA 3.139 3.139 3.523 -0.384 RESID 86 (S): C 175.805 175.805 172.723 3.082 RESID 86 (S): CA 53.637 53.637 56.850 -3.213 RESID 86 (S): CB 60.736 60.736 61.230 -0.494 RESID 86 (S): H 7.327 7.327 7.338 -0.011 RESID 87 (Y): N 120.962 120.962 124.540 -3.578 RESID 87 (Y): HA 4.305 4.305 4.032 0.273 RESID 87 (Y): C 177.064 177.064 174.157 2.907 RESID 87 (Y): CA 57.223 57.223 58.232 -1.009 RESID 87 (Y): CB 36.353 36.353 36.986 -0.633 RESID 87 (Y): H 6.933 6.933 7.417 -0.484 RESID 88 (W): N 118.597 118.597 121.474 -2.877 RESID 88 (W): HA 4.851 4.851 4.671 0.180 RESID 88 (W): C 175.456 175.456 174.355 1.101 RESID 88 (W): CA 56.236 56.236 54.940 1.296 RESID 88 (W): CB 25.727 25.727 29.440 -3.713 RESID 88 (W): H 6.552 6.552 7.149 -0.597 RESID 89 (N): N 118.067 118.067 121.122 -3.055 RESID 89 (N): HA 5.049 5.049 4.741 0.308 RESID 89 (N): C 173.773 173.773 174.787 -1.014 RESID 89 (N): CA 55.456 55.456 54.108 1.348 RESID 89 (N): CB 39.197 39.197 38.101 1.096 RESID 89 (N): H 7.864 7.864 8.861 -0.997 RESID 90 (Q): N 125.392 125.392 121.804 3.588 RESID 90 (Q): HA 5.497 5.497 5.493 0.004 RESID 90 (Q): C 176.491 176.491 175.261 1.230 RESID 90 (Q): CA 55.460 55.460 54.763 0.697 RESID 90 (Q): CB 31.227 31.227 33.373 -2.146 RESID 90 (Q): H 7.904 7.904 8.243 -0.339 RESID 91 (V): N 114.434 114.434 116.274 -1.840 RESID 91 (V): HA 5.480 5.480 5.030 0.450 RESID 91 (V): C 174.248 174.248 173.022 1.226 RESID 91 (V): CA 59.006 59.006 59.706 -0.701 RESID 91 (V): CB 36.638 36.638 35.387 1.251 RESID 91 (V): H 9.585 9.585 9.086 0.499 RESID 92 (L): N 126.910 126.910 124.372 2.538 RESID 92 (L): HA 4.069 4.069 4.345 -0.276 RESID 92 (L): C 177.696 177.696 175.973 1.723 RESID 92 (L): CA 52.844 52.844 52.364 0.480 RESID 92 (L): CB 42.947 42.947 43.234 -0.287 RESID 92 (L): H 8.941 8.941 8.595 0.346 RESID 93 (L): N 125.673 125.673 127.957 -2.284 RESID 93 (L): HA 4.400 4.400 4.322 0.078 RESID 93 (L): C 177.291 177.291 176.780 0.511 RESID 93 (L): CA 54.951 54.951 55.691 -0.739 RESID 93 (L): CB 43.179 43.179 41.589 1.590 RESID 93 (L): H 8.038 8.038 8.529 -0.491 RESID 94 (Q): N 122.206 122.206 122.096 0.110 RESID 94 (Q): HA 4.237 4.237 4.226 0.011 RESID 94 (Q): C 178.246 178.246 177.211 1.035 RESID 94 (Q): CA 55.775 55.775 55.431 0.344 RESID 94 (Q): CB 29.255 29.255 29.730 -0.475 RESID 94 (Q): H 9.298 9.298 8.291 1.007 RESID 95 (K): N 122.668 122.668 121.687 0.981 RESID 95 (K): HA 3.966 3.966 3.935 0.031 RESID 95 (K): C 178.787 178.787 178.691 0.096 RESID 95 (K): CA 60.072 60.072 60.045 0.027 RESID 95 (K): CB 32.465 32.465 31.720 0.745 RESID 95 (K): H 8.645 8.645 8.794 -0.149 RESID 96 (D): N 116.775 116.775 117.930 -1.155 RESID 96 (D): HA 4.580 4.580 4.498 0.082 RESID 96 (D): C 176.220 176.220 178.122 -1.902 RESID 96 (D): CA 56.346 56.346 57.024 -0.678 RESID 96 (D): CB 40.557 40.557 40.600 -0.043 RESID 96 (D): H 8.606 8.606 8.447 0.159 RESID 97 (D): N 118.213 118.213 121.738 -3.525 RESID 97 (D): HA 4.927 4.927 4.428 0.499 RESID 97 (D): C 176.954 176.954 178.408 -1.454 RESID 97 (D): CA 55.359 55.359 57.142 -1.783 RESID 97 (D): CB 42.324 42.324 40.874 1.450 RESID 97 (D): H 7.988 7.988 8.086 -0.098 RESID 98 (V): N 118.907 118.907 119.827 -0.920 RESID 98 (V): HA 3.416 3.416 3.551 -0.135 RESID 98 (V): C 176.470 176.470 177.573 -1.103 RESID 98 (V): CA 67.778 67.778 66.968 0.810 RESID 98 (V): CB 32.391 32.391 31.549 0.842 RESID 98 (V): H 7.098 7.098 8.595 -1.497 RESID 99 (K): N 117.909 117.909 119.676 -1.767 RESID 99 (K): HA 3.943 3.943 3.922 0.021 RESID 99 (K): C 178.762 178.762 178.588 0.174 RESID 99 (K): CA 60.145 60.145 59.822 0.323 RESID 99 (K): CB 32.012 32.012 32.250 -0.238 RESID 99 (K): H 8.304 8.304 7.737 0.567 RESID 100 (D): N 117.843 117.843 120.286 -2.443 RESID 100 (D): HA 4.478 4.478 4.358 0.120 RESID 100 (D): C 179.694 179.694 179.149 0.545 RESID 100 (D): CA 57.526 57.526 58.471 -0.945 RESID 100 (D): CB 40.828 40.828 40.757 0.071 RESID 100 (D): H 8.024 8.024 8.361 -0.337 RESID 101 (V): N 122.202 122.202 120.153 2.049 RESID 101 (V): HA 3.995 3.995 3.748 0.247 RESID 101 (V): C 178.533 178.533 177.643 0.890 RESID 101 (V): CA 67.002 67.002 66.859 0.143 RESID 101 (V): CB 32.037 32.037 32.020 0.017 RESID 101 (V): H 8.205 8.205 8.170 0.035 RESID 102 (L): N 118.798 118.798 119.622 -0.824 RESID 102 (L): HA 3.780 3.780 3.950 -0.170 RESID 102 (L): C 180.254 180.254 179.029 1.225 RESID 102 (L): CA 58.941 58.941 58.137 0.804 RESID 102 (L): CB 40.439 40.439 41.364 -0.925 RESID 102 (L): H 8.422 8.422 7.748 0.674 RESID 103 (E): N 116.915 116.915 120.173 -3.258 RESID 103 (E): HA 4.135 4.135 4.015 0.120 RESID 103 (E): C 180.910 180.910 179.705 1.205 RESID 103 (E): CA 59.403 59.403 59.095 0.308 RESID 103 (E): CB 29.731 29.731 29.234 0.497 RESID 103 (E): H 8.262 8.262 8.356 -0.094 RESID 104 (S): N 117.866 117.866 116.475 1.391 RESID 104 (S): HA 4.216 4.216 4.082 0.134 RESID 104 (S): C 175.455 175.455 176.713 -1.258 RESID 104 (S): CA 62.019 62.019 62.151 -0.132 RESID 104 (S): CB 62.891 62.891 63.035 -0.144 RESID 104 (S): H 8.544 8.544 8.244 0.300 RESID 105 (Y): N 117.278 117.278 118.854 -1.576 RESID 105 (Y): HA 4.272 4.272 4.338 -0.066 RESID 105 (Y): C 174.750 174.750 175.252 -0.502 RESID 105 (Y): CA 59.859 59.859 59.212 0.647 RESID 105 (Y): CB 39.711 39.711 37.640 2.071 RESID 105 (Y): H 7.691 7.691 7.649 0.042 RESID 106 (C): N 116.897 116.897 116.317 0.580 RESID 106 (C): HA 3.895 3.895 4.100 -0.205 RESID 106 (C): C 174.056 174.056 173.350 0.706 RESID 106 (C): CA 59.610 59.610 60.220 -0.610 RESID 106 (C): CB 25.032 25.032 25.020 0.012 RESID 106 (C): H 7.862 7.862 8.424 -0.562 RESID 107 (I): N 118.885 118.885 120.954 -2.069 RESID 107 (I): HA 3.339 3.339 4.064 -0.725 RESID 107 (I): C 176.793 176.793 175.978 0.815 RESID 107 (I): CA 62.745 62.745 59.765 2.980 RESID 107 (I): CB 38.079 38.079 37.242 0.837 RESID 107 (I): H 7.707 7.707 7.776 -0.069 RESID 108 (V): N 123.983 123.983 121.033 2.950 RESID 108 (V): HA 4.274 4.274 4.313 -0.039 RESID 108 (V): C 175.476 175.476 175.310 0.166 RESID 108 (V): CA 61.624 61.624 61.598 0.026 RESID 108 (V): CB 33.008 33.008 32.819 0.189 RESID 108 (V): H 8.656 8.656 8.406 0.250 RESID 109 (G): N 110.120 110.120 107.936 2.184 RESID 109 (G): C 169.982 169.982 171.661 -1.679 RESID 109 (G): CA 44.603 44.603 45.054 -0.451 RESID 109 (G): H 7.500 7.500 7.199 0.301 RESID 110 (F): N 115.276 115.276 118.585 -3.309 RESID 110 (F): HA 4.774 4.774 5.333 -0.559 RESID 110 (F): C 174.361 174.361 174.446 -0.085 RESID 110 (F): CA 55.687 55.687 54.517 1.170 RESID 110 (F): CB 41.951 41.951 40.377 1.574 RESID 110 (F): H 8.203 8.203 8.430 -0.227 RESID 111 (P): HA 5.359 5.359 4.884 0.475 RESID 111 (P): C 175.691 175.691 175.487 0.204 RESID 111 (P): CA 63.157 63.157 63.187 -0.030 RESID 111 (P): CB 35.304 35.304 32.684 2.620 RESID 112 (H): N 123.708 123.708 120.085 3.623 RESID 112 (H): HA 4.963 4.963 5.010 -0.047 RESID 112 (H): C 173.649 173.649 173.635 0.014 RESID 112 (H): CA 57.074 57.074 56.120 0.954 RESID 112 (H): CB 32.197 32.197 32.644 -0.447 RESID 112 (H): H 8.952 8.952 8.550 0.402 RESID 113 (I): N 128.596 128.596 126.729 1.867 RESID 113 (I): HA 5.697 5.697 5.003 0.694 RESID 113 (I): C 176.130 176.130 174.506 1.624 RESID 113 (I): CA 60.995 60.995 60.308 0.687 RESID 113 (I): CB 38.055 38.055 39.895 -1.839 RESID 113 (I): H 8.808 8.808 8.735 0.073 RESID 114 (I): N 119.668 119.668 122.414 -2.746 RESID 114 (I): HA 4.973 4.973 4.937 0.036 RESID 114 (I): C 173.186 173.186 173.448 -0.262 RESID 114 (I): CA 58.730 58.730 58.728 0.001 RESID 114 (I): CB 42.540 42.540 42.294 0.246 RESID 114 (I): H 8.721 8.721 8.858 -0.137 RESID 115 (L): N 122.770 122.770 124.640 -1.870 RESID 115 (L): HA 5.275 5.275 4.974 0.301 RESID 115 (L): C 173.601 173.601 174.497 -0.896 RESID 115 (L): CA 53.782 53.782 53.448 0.334 RESID 115 (L): CB 46.134 46.134 44.914 1.220 RESID 115 (L): H 8.665 8.665 8.833 -0.168 RESID 116 (V): N 130.411 130.411 128.091 2.320 RESID 116 (V): HA 4.858 4.858 4.900 -0.042 RESID 116 (V): C 174.565 174.565 175.346 -0.781 RESID 116 (V): CA 60.804 60.804 60.713 0.091 RESID 116 (V): CB 33.915 33.915 33.665 0.250 RESID 116 (V): H 9.472 9.472 9.148 0.324 RESID 117 (D): N 127.896 127.896 128.233 -0.337 RESID 117 (D): HA 4.392 4.392 4.722 -0.330 RESID 117 (D): C 176.567 176.567 175.737 0.830 RESID 117 (D): CA 52.600 52.600 52.768 -0.168 RESID 117 (D): CB 40.584 40.584 40.023 0.561 RESID 117 (D): H 9.429 9.429 8.617 0.812 RESID 118 (P): HA 4.194 4.194 4.310 -0.116 RESID 118 (P): C 177.534 177.534 177.943 -0.409 RESID 118 (P): CA 65.165 65.165 64.862 0.303 RESID 118 (P): CB 32.813 32.813 31.817 0.996 RESID 119 (E): N 114.015 114.015 117.354 -3.339 RESID 119 (E): HA 4.339 4.339 4.071 0.268 RESID 119 (E): C 176.722 176.722 177.154 -0.432 RESID 119 (E): CA 55.639 55.639 58.105 -2.466 RESID 119 (E): CB 30.577 30.577 29.342 1.235 RESID 119 (E): H 7.733 7.733 7.979 -0.246 RESID 120 (G): N 108.218 108.218 105.239 2.979 RESID 120 (G): C 174.110 174.110 173.144 0.966 RESID 120 (G): CA 45.396 45.396 44.782 0.614 RESID 120 (G): H 8.588 8.588 8.315 0.273 RESID 121 (K): N 121.778 121.778 119.772 2.006 RESID 121 (K): HA 4.859 4.859 5.142 -0.283 RESID 121 (K): C 176.458 176.458 175.492 0.966 RESID 121 (K): CA 54.962 54.962 54.216 0.746 RESID 121 (K): CB 33.452 33.452 35.946 -2.494 RESID 121 (K): H 8.600 8.600 8.509 0.091 RESID 122 (I): N 122.058 122.058 124.419 -2.361 RESID 122 (I): HA 4.272 4.272 4.435 -0.163 RESID 122 (I): C 177.084 177.084 176.971 0.113 RESID 122 (I): CA 62.819 62.819 62.184 0.635 RESID 122 (I): CB 38.648 38.648 36.743 1.905 RESID 122 (I): H 9.006 9.006 8.957 0.049 RESID 123 (V): N 120.561 120.561 125.876 -5.315 RESID 123 (V): HA 4.755 4.755 4.135 0.620 RESID 123 (V): C 175.584 175.584 175.283 0.301 RESID 123 (V): CA 61.151 61.151 62.694 -1.543 RESID 123 (V): CB 33.401 33.401 31.804 1.597 RESID 123 (V): H 9.054 9.054 8.089 0.965 RESID 124 (A): N 121.102 121.102 122.309 -1.207 RESID 124 (A): HA 4.657 4.657 4.798 -0.141 RESID 124 (A): C 174.832 174.832 175.020 -0.188 RESID 124 (A): CA 52.460 52.460 51.024 1.436 RESID 124 (A): CB 22.830 22.830 21.418 1.412 RESID 124 (A): H 7.793 7.793 7.373 0.420 RESID 125 (K): N 117.637 117.637 120.346 -2.709 RESID 125 (K): HA 5.033 5.033 5.024 0.009 RESID 125 (K): C 173.417 173.417 175.460 -2.043 RESID 125 (K): CA 55.141 55.141 55.513 -0.372 RESID 125 (K): CB 36.651 36.651 35.650 1.001 RESID 125 (K): H 8.872 8.872 8.229 0.643 RESID 126 (E): N 115.236 115.236 114.805 0.431 RESID 126 (E): HA 3.998 3.998 3.790 0.208 RESID 126 (E): C 175.998 175.998 175.589 0.409 RESID 126 (E): CA 56.962 56.962 57.416 -0.454 RESID 126 (E): CB 26.435 26.435 27.593 -1.158 RESID 126 (E): H 7.941 7.941 8.441 -0.500 RESID 127 (L): N 118.584 118.584 119.418 -0.834 RESID 127 (L): HA 4.382 4.382 4.090 0.292 RESID 127 (L): C 176.766 176.766 176.635 0.131 RESID 127 (L): CA 54.609 54.609 55.700 -1.091 RESID 127 (L): CB 43.963 43.963 42.178 1.785 RESID 127 (L): H 7.300 7.300 7.301 -0.001 RESID 128 (R): N 118.625 118.625 120.948 -2.323 RESID 128 (R): HA 4.475 4.475 4.832 -0.357 RESID 128 (R): C 177.113 177.113 177.854 -0.741 RESID 128 (R): CA 53.390 53.390 53.137 0.253 RESID 128 (R): CB 34.612 34.612 32.907 1.706 RESID 128 (R): H 7.929 7.929 7.900 0.029 RESID 129 (G): N 114.010 114.010 111.375 2.635 RESID 129 (G): C 175.931 175.931 174.741 1.190 RESID 129 (G): CA 45.461 45.461 47.646 -2.185 RESID 129 (G): H 10.649 10.649 9.589 1.060 RESID 130 (D): N 123.975 123.975 121.164 2.811 RESID 130 (D): HA 4.532 4.532 3.738 0.794 RESID 130 (D): C 177.507 177.507 178.052 -0.545 RESID 130 (D): CA 57.372 57.372 57.372 0.000 RESID 130 (D): CB 40.903 40.903 40.375 0.528 RESID 130 (D): H 8.540 8.540 8.105 0.435 RESID 131 (D): N 116.806 116.806 120.137 -3.331 RESID 131 (D): HA 4.570 4.570 4.496 0.074 RESID 131 (D): C 179.038 179.038 178.203 0.835 RESID 131 (D): CA 56.983 56.983 56.973 0.010 RESID 131 (D): CB 40.934 40.934 41.037 -0.103 RESID 131 (D): H 7.907 7.907 7.692 0.215 RESID 132 (L): N 123.869 123.869 119.226 4.643 RESID 132 (L): HA 3.791 3.791 4.019 -0.228 RESID 132 (L): C 176.343 176.343 178.214 -1.871 RESID 132 (L): CA 59.784 59.784 58.418 1.366 RESID 132 (L): CB 41.768 41.768 40.683 1.085 RESID 132 (L): H 7.542 7.542 8.544 -1.002 RESID 133 (Y): N 120.042 120.042 120.508 -0.466 RESID 133 (Y): HA 3.996 3.996 4.153 -0.157 RESID 133 (Y): C 177.426 177.426 177.275 0.151 RESID 133 (Y): CA 62.133 62.133 62.055 0.078 RESID 133 (Y): CB 38.576 38.576 38.651 -0.075 RESID 133 (Y): H 7.384 7.384 7.691 -0.307 RESID 134 (N): N 114.936 114.936 117.558 -2.622 RESID 134 (N): HA 4.403 4.403 4.342 0.061 RESID 134 (N): C 178.703 178.703 178.017 0.686 RESID 134 (N): CA 55.809 55.809 56.459 -0.651 RESID 134 (N): CB 38.208 38.208 37.962 0.246 RESID 134 (N): H 8.399 8.399 7.765 0.634 RESID 135 (T): N 117.387 117.387 117.752 -0.365 RESID 135 (T): HA 3.920 3.920 3.953 -0.033 RESID 135 (T): C 175.323 175.323 176.831 -1.508 RESID 135 (T): CA 67.402 67.402 66.683 0.719 RESID 135 (T): CB 68.111 68.111 69.032 -0.921 RESID 135 (T): H 8.265 8.265 8.525 -0.260 RESID 136 (V): N 121.207 121.207 121.019 0.188 RESID 136 (V): HA 3.015 3.015 3.550 -0.535 RESID 136 (V): C 176.457 176.457 177.385 -0.928 RESID 136 (V): CA 68.272 68.272 66.088 2.184 RESID 136 (V): CB 30.941 30.941 30.608 0.333 RESID 136 (V): H 7.595 7.595 8.234 -0.639 RESID 137 (E): N 118.266 118.266 120.090 -1.824 RESID 137 (E): HA 2.682 2.682 4.125 -1.443 RESID 137 (E): C 177.482 177.482 178.318 -0.836 RESID 137 (E): CA 59.930 59.930 59.977 -0.047 RESID 137 (E): CB 29.782 29.782 29.137 0.645 RESID 137 (E): H 8.114 8.114 8.371 -0.257 RESID 138 (K): N 116.431 116.431 118.332 -1.901 RESID 138 (K): HA 3.768 3.768 4.380 -0.612 RESID 138 (K): C 179.193 179.193 177.757 1.436 RESID 138 (K): CA 59.040 59.040 58.477 0.562 RESID 138 (K): CB 32.158 32.158 32.186 -0.028 RESID 138 (K): H 7.133 7.133 7.382 -0.249 RESID 139 (F): N 116.336 116.336 116.467 -0.131 RESID 139 (F): HA 4.010 4.010 4.370 -0.360 RESID 139 (F): C 177.855 177.855 177.325 0.530 RESID 139 (F): CA 62.384 62.384 61.080 1.304 RESID 139 (F): CB 39.352 39.352 39.747 -0.395 RESID 139 (F): H 7.338 7.338 7.402 -0.064 RESID 140 (V): N 116.491 116.491 116.524 -0.033 RESID 140 (V): HA 3.524 3.524 2.566 0.958 RESID 140 (V): C 177.747 177.747 176.923 0.824 RESID 140 (V): CA 65.242 65.242 64.944 0.298 RESID 140 (V): CB 31.390 31.390 31.563 -0.173 RESID 140 (V): H 8.332 8.332 8.468 -0.136 RESID 141 (N): N 116.956 116.956 118.247 -1.291 RESID 141 (N): HA 4.826 4.826 4.654 0.172 RESID 141 (N): C 176.997 176.997 175.803 1.194 RESID 141 (N): CA 53.677 53.677 54.506 -0.829 RESID 141 (N): CB 38.448 38.448 39.745 -1.296 RESID 141 (N): H 7.862 7.862 7.709 0.153 RESID 142 (G): N 107.938 107.938 106.040 1.898 RESID 142 (G): C 174.336 174.336 172.701 1.635 RESID 142 (G): CA 45.985 45.985 44.581 1.404 RESID 142 (G): H 7.466 7.466 8.371 -0.905 RESID 143 (A): N 123.441 123.441 122.671 0.770 RESID 143 (A): HA 4.341 4.341 3.878 0.463 RESID 143 (A): C 178.212 178.212 177.225 0.987 RESID 143 (A): CA 52.826 52.826 52.743 0.083 RESID 143 (A): CB 19.244 19.244 17.513 1.731 RESID 143 (A): H 7.950 7.950 8.645 -0.695 RESID 144 (K): N 120.149 120.149 118.956 1.193 RESID 144 (K): HA 4.295 4.295 4.108 0.187 RESID 144 (K): C 176.945 176.945 176.580 0.365 RESID 144 (K): CA 56.519 56.519 57.279 -0.760 RESID 144 (K): CB 33.030 33.030 32.835 0.195 RESID 144 (K): H 8.187 8.187 8.429 -0.242 RESID 145 (E): N 120.992 120.992 117.555 3.437 RESID 145 (E): HA 4.295 4.295 4.372 -0.077 RESID 145 (E): C 177.116 177.116 175.670 1.446 RESID 145 (E): CA 56.903 56.903 55.556 1.347 RESID 145 (E): CB 30.242 30.242 30.713 -0.471 RESID 145 (E): H 8.363 8.363 7.917 0.446 RESID 146 (G): N 109.467 109.467 109.432 0.035 RESID 146 (G): C 174.108 174.108 173.501 0.607 RESID 146 (G): CA 45.401 45.401 44.747 0.654 RESID 146 (G): H 8.371 8.371 8.155 0.216 RESID 151 (H): HA 4.609 4.609 4.594 0.015 RESID 151 (H): C 174.258 174.258 174.471 -0.213 RESID 151 (H): CA 56.165 56.165 56.245 -0.079 RESID 151 (H): CB 30.833 30.833 31.511 -0.678 N HA C CA CB H RESID 3 (L): ----- 0.193 -0.707 -0.872 0.286 ----- RESID 4 (A): 3.074 0.047 3.170 -0.184 0.182 0.198 RESID 5 (T): ----- -0.984 -0.053 3.776 -1.602 ----- RESID 6 (G): -0.473 ----- 0.037 -0.300 ----- 0.552 RESID 7 (S): -0.980 0.060 -1.368 1.067 0.272 0.025 RESID 8 (V): -1.565 -0.361 -0.080 0.038 0.248 0.195 RESID 9 (A): 0.971 -0.438 -0.407 1.003 -0.481 -0.070 RESID 10 (P): ----- -0.028 -0.862 0.265 0.169 ----- RESID 11 (A): -0.126 -0.169 0.186 2.528 0.246 -0.019 RESID 12 (I): -6.226 0.320 -1.078 -0.145 5.283 -0.405 RESID 13 (T): 0.235 -0.521 -1.580 2.221 2.243 -0.424 RESID 14 (G): -2.736 ----- -2.455 1.586 ----- -0.140 RESID 15 (I): -2.854 0.487 0.229 -2.328 0.095 -0.768 RESID 16 (D): -0.897 0.773 1.627 -0.931 -0.225 0.396 RESID 17 (L): -1.768 0.183 -0.771 0.346 1.373 -0.721 RESID 18 (K): -0.360 0.324 -0.850 -2.323 -0.269 -0.859 RESID 19 (G): 1.831 ----- 0.995 0.966 ----- -0.479 RESID 20 (N): 0.699 -0.196 0.089 0.236 -1.430 -0.424 RESID 21 (S): -1.079 -0.015 -0.046 0.653 0.209 0.137 RESID 22 (V): 8.645 -0.281 0.875 2.668 0.742 0.010 RESID 23 (S): 11.420 0.133 -1.635 1.658 0.207 -0.461 RESID 24 (L): 2.801 -0.110 2.441 0.645 0.038 -0.212 RESID 25 (N): 1.685 -0.194 0.113 0.150 0.428 0.084 RESID 26 (D): 1.732 -0.145 -0.135 -0.055 -1.537 -0.057 RESID 27 (F): 0.421 0.047 -1.942 -1.335 0.153 -0.034 RESID 28 (K): -1.151 0.472 0.688 -0.097 0.157 -0.519 RESID 29 (G): -0.222 ----- 0.251 -0.033 ----- 0.560 RESID 30 (K): 2.532 -0.026 1.083 0.884 -1.143 0.868 RESID 31 (Y): -2.885 -0.080 -0.312 1.144 3.008 -0.899 RESID 32 (V): -4.587 -0.281 0.965 -0.958 2.818 -0.030 RESID 33 (L): -0.826 0.303 -0.595 -0.592 0.994 0.176 RESID 34 (V): 0.987 0.361 -0.316 0.973 0.847 0.461 RESID 35 (D): -5.081 0.380 -0.628 -1.278 -1.622 -0.187 RESID 36 (F): 0.174 0.599 0.252 0.373 0.125 0.314 RESID 37 (W): -1.588 0.926 -0.575 -0.076 0.503 0.332 RESID 38 (F): -2.569 -0.495 1.672 0.326 -1.002 -0.748 RESID 39 (A): 2.249 -0.074 0.932 0.673 1.106 0.795 RESID 40 (G): -2.381 ----- -2.226 -1.620 ----- -0.151 RESID 41 (C): 5.245 -0.109 1.659 1.463 1.880 -0.052 RESID 42 (S): ----- -0.226 ----- 1.265 0.299 ----- RESID 43 (W): 8.390 0.025 2.297 1.190 0.303 ----- RESID 44 (C): 6.953 0.122 1.423 2.442 2.280 1.696 RESID 45 (R): -1.819 0.222 2.854 -1.252 -2.365 0.255 RESID 46 (K): 2.966 -0.045 0.217 1.387 0.536 0.643 RESID 47 (E): -3.734 0.270 0.458 -1.469 -0.124 -0.415 RESID 48 (T): -2.053 -0.222 -1.622 0.558 0.151 0.135 RESID 49 (P): ----- 0.114 1.269 -0.076 -0.199 ----- RESID 50 (Y): 0.376 -0.147 0.820 -0.721 0.200 -0.429 RESID 51 (L): 3.375 -0.316 -1.060 0.864 1.162 0.288 RESID 52 (L): -0.942 -0.115 0.519 0.043 0.917 0.253 RESID 53 (K): -0.566 0.098 0.726 -0.221 0.870 -0.284 RESID 54 (T): -0.113 -0.409 -1.297 0.448 -0.585 -0.469 RESID 55 (Y): -0.014 -0.068 -0.822 0.555 0.557 0.383 RESID 56 (N): -2.694 -0.271 0.046 0.249 -0.223 0.240 RESID 57 (A): -2.935 -0.147 3.471 0.160 0.111 -0.289 RESID 58 (F): -1.542 0.291 -0.225 0.464 0.659 -0.448 RESID 59 (K): -0.533 0.744 0.167 -0.194 -1.270 0.809 RESID 60 (D): 2.728 0.353 0.189 0.001 0.880 0.222 RESID 61 (K): 1.837 0.048 -0.288 -0.358 0.744 0.510 RESID 62 (G): ----- ----- 0.323 1.311 ----- ----- RESID 63 (F): -0.198 0.428 0.271 -0.324 -0.014 -0.263 RESID 64 (T): -3.062 -0.499 -2.165 -0.710 -2.699 -0.893 RESID 65 (I): -9.003 0.416 -1.133 -1.301 1.578 -1.422 RESID 66 (Y): 2.144 0.270 -1.069 -0.723 1.695 0.203 RESID 67 (G): -1.502 ----- -0.109 0.572 ----- 0.068 RESID 68 (V): 6.639 -0.822 -0.107 2.844 1.183 0.279 RESID 69 (S): -2.162 0.259 2.143 -1.275 -1.095 -0.741 RESID 70 (T): -7.215 -0.067 1.068 0.550 -1.405 -0.392 RESID 71 (D): 2.649 -0.376 -1.044 2.571 0.312 1.473 RESID 72 (R): -1.341 0.131 0.820 -1.186 0.681 -0.263 RESID 73 (R): 0.166 0.283 -0.004 -0.146 -1.499 0.920 RESID 74 (E): 5.171 -0.166 -0.045 -0.253 0.254 0.215 RESID 75 (E): -1.781 0.044 0.370 -0.075 0.638 0.886 RESID 76 (D): -0.321 -0.025 -0.161 -1.029 0.110 -1.478 RESID 77 (W): 0.219 -0.196 -1.984 0.237 -0.475 -0.867 RESID 78 (K): -2.595 -0.213 0.492 1.246 0.918 0.091 RESID 79 (K): -1.480 0.054 -0.313 -0.364 -0.047 -0.441 RESID 80 (A): -1.318 -0.079 -0.969 -0.150 0.220 -0.680 RESID 81 (I): -1.019 -0.292 -0.229 0.021 0.468 -0.402 RESID 82 (E): -2.787 0.239 1.152 -0.135 0.275 -0.210 RESID 83 (E): 1.068 -0.152 0.685 0.271 0.093 -0.075 RESID 84 (D): 2.691 -0.366 0.288 1.087 -1.859 0.369 RESID 85 (K): 0.206 -0.094 1.283 -0.460 -0.205 0.309 RESID 86 (S): -1.372 -0.384 3.082 -3.213 -0.494 -0.011 RESID 87 (Y): -3.578 0.273 2.907 -1.009 -0.633 -0.484 RESID 88 (W): -2.877 0.180 1.101 1.296 -3.713 -0.597 RESID 89 (N): -3.055 0.308 -1.014 1.348 1.096 -0.997 RESID 90 (Q): 3.588 0.004 1.230 0.697 -2.146 -0.339 RESID 91 (V): -1.840 0.450 1.226 -0.701 1.251 0.499 RESID 92 (L): 2.538 -0.276 1.723 0.480 -0.287 0.346 RESID 93 (L): -2.284 0.078 0.511 -0.739 1.590 -0.491 RESID 94 (Q): 0.110 0.011 1.035 0.344 -0.475 1.007 RESID 95 (K): 0.981 0.031 0.096 0.027 0.745 -0.149 RESID 96 (D): -1.155 0.082 -1.902 -0.678 -0.043 0.159 RESID 97 (D): -3.525 0.499 -1.454 -1.783 1.450 -0.098 RESID 98 (V): -0.920 -0.135 -1.103 0.810 0.842 -1.497 RESID 99 (K): -1.767 0.021 0.174 0.323 -0.238 0.567 RESID 100 (D): -2.443 0.120 0.545 -0.945 0.071 -0.337 RESID 101 (V): 2.049 0.247 0.890 0.143 0.017 0.035 RESID 102 (L): -0.824 -0.170 1.225 0.804 -0.925 0.674 RESID 103 (E): -3.258 0.120 1.205 0.308 0.497 -0.094 RESID 104 (S): 1.391 0.134 -1.258 -0.132 -0.144 0.300 RESID 105 (Y): -1.576 -0.066 -0.502 0.647 2.071 0.042 RESID 106 (C): 0.580 -0.205 0.706 -0.610 0.012 -0.562 RESID 107 (I): -2.069 -0.725 0.815 2.980 0.837 -0.069 RESID 108 (V): 2.950 -0.039 0.166 0.026 0.189 0.250 RESID 109 (G): 2.184 ----- -1.679 -0.451 ----- 0.301 RESID 110 (F): -3.309 -0.559 -0.085 1.170 1.574 -0.227 RESID 111 (P): ----- 0.475 0.204 -0.030 2.620 ----- RESID 112 (H): 3.623 -0.047 0.014 0.954 -0.447 0.402 RESID 113 (I): 1.867 0.694 1.624 0.687 -1.839 0.073 RESID 114 (I): -2.746 0.036 -0.262 0.001 0.246 -0.137 RESID 115 (L): -1.870 0.301 -0.896 0.334 1.220 -0.168 RESID 116 (V): 2.320 -0.042 -0.781 0.091 0.250 0.324 RESID 117 (D): -0.337 -0.330 0.830 -0.168 0.561 0.812 RESID 118 (P): ----- -0.116 -0.409 0.303 0.996 ----- RESID 119 (E): -3.339 0.268 -0.432 -2.466 1.235 -0.246 RESID 120 (G): 2.979 ----- 0.966 0.614 ----- 0.273 RESID 121 (K): 2.006 -0.283 0.966 0.746 -2.494 0.091 RESID 122 (I): -2.361 -0.163 0.113 0.635 1.905 0.049 RESID 123 (V): -5.315 0.620 0.301 -1.543 1.597 0.965 RESID 124 (A): -1.207 -0.141 -0.188 1.436 1.412 0.420 RESID 125 (K): -2.709 0.009 -2.043 -0.372 1.001 0.643 RESID 126 (E): 0.431 0.208 0.409 -0.454 -1.158 -0.500 RESID 127 (L): -0.834 0.292 0.131 -1.091 1.785 -0.001 RESID 128 (R): -2.323 -0.357 -0.741 0.253 1.706 0.029 RESID 129 (G): 2.635 ----- 1.190 -2.185 ----- 1.060 RESID 130 (D): 2.811 0.794 -0.545 0.000 0.528 0.435 RESID 131 (D): -3.331 0.074 0.835 0.010 -0.103 0.215 RESID 132 (L): 4.643 -0.228 -1.871 1.366 1.085 -1.002 RESID 133 (Y): -0.466 -0.157 0.151 0.078 -0.075 -0.307 RESID 134 (N): -2.622 0.061 0.686 -0.651 0.246 0.634 RESID 135 (T): -0.365 -0.033 -1.508 0.719 -0.921 -0.260 RESID 136 (V): 0.188 -0.535 -0.928 2.184 0.333 -0.639 RESID 137 (E): -1.824 -1.443 -0.836 -0.047 0.645 -0.257 RESID 138 (K): -1.901 -0.612 1.436 0.562 -0.028 -0.249 RESID 139 (F): -0.131 -0.360 0.530 1.304 -0.395 -0.064 RESID 140 (V): -0.033 0.958 0.824 0.298 -0.173 -0.136 RESID 141 (N): -1.291 0.172 1.194 -0.829 -1.296 0.153 RESID 142 (G): 1.898 ----- 1.635 1.404 ----- -0.905 RESID 143 (A): 0.770 0.463 0.987 0.083 1.731 -0.695 RESID 144 (K): 1.193 0.187 0.365 -0.760 0.195 -0.242 RESID 145 (E): 3.437 -0.077 1.446 1.347 -0.471 0.446 RESID 146 (G): 0.035 ----- 0.607 0.654 ----- 0.216 RESID 151 (H): ----- 0.015 -0.213 -0.079 -0.678 ----- DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 136 Average Difference: 0.180 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 158 Average Difference: 0.007 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 144 Average Difference: -0.158 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 146 Average Difference: -0.187 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 134 Average Difference: -0.237 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 135 Average Difference: 0.023 +/- 0.544 ppm